# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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. 
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data_asa_woh_1_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2234729'
loop_
_audit_author_name
_audit_author_address
'Michael Woerle'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2023-01-31 deposited with the CCDC.	2023-02-03 downloaded from the CCDC.
;
_audit_creation_date             2023-01-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H3 O6 P3 W1, 6(C4 H10 O)'
_chemical_formula_sum            'C30 H63 O12 P3 W'
_chemical_formula_weight         892.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   15.9824(13)
_cell_length_b                   15.9824(13)
_cell_length_c                   29.381(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6499.6(12)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.48
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.825
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1211 before and 0.0794 after correction. The Ratio of minimum to maximum transmission is 0.6447. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2748
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.108
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            2688
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.518
_diffrn_reflns_theta_min         2.549
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'kappa-stage diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2252
_reflns_number_total             2688
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         7.138
_refine_diff_density_min         -3.266
_refine_diff_density_rms         0.269
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2688
_refine_ls_number_restraints     140
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0682
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+437.4073P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1476
_refine_ls_wR_factor_ref         0.1700
_refine_special_details          
;
The crystal under investigation is twinned with a 
twin matrix (-1.143 -0.429 0  0.714 1.143 0  0 0 -1)
and a ratio of the domain volumes of 0.36:0.64.
In the layered structure, occasional stacking faults 
appear with a frequency of a few percent,
resulting in fairly large residual electron 
density peaks. The two strongest ones are at the 
positions 0 0 0.3604 (7.1 e-/A3) and
0 0 0.4579 (5.57 e-/A3). We assume that these
peaks are caused by the metal atoms located within 
the irregular layers and therefore their 
occupancies reflect the frequency of the 
occurrence of stacking faults compared to 
regular layers. These two strongest residual 
electron density peaks can be described by 
W-atoms with an occupancy of 
about 3.5 and 2.9 percent. 
The R1-value drops only by 0.6 percent when 
including the two strongest residual peaks 
as partially occupied Mo positions 
into the refined model. Therefore, we do not expect
a major bias to the accuracy and precision 
of the structural model when omitting 
these apparent atomic positions from the refinement.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.641(5)
 0.359(5)
2. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Restrained distances
 O1-C3
 1.49 with sigma of 0.02
 C3-C4 = C3-C5 = C3-C6
 1.52 with sigma of 0.02
 O4-C7
 1.49 with sigma of 0.02
 C7-C8 = C7-C9 = C7-C10
 1.52 with sigma of 0.02
 O1-C6
 2.43 with sigma of 0.04
 O1-C5
 2.49 with sigma of 0.04
 O1-C4
 2.34 with sigma of 0.04
 O4-C9
 2.49 with sigma of 0.04
 O4-C8
 2.34 with sigma of 0.04
 O4-C10
 2.43 with sigma of 0.04
 O1-C4 \\sim O1-C5 \\sim O1-C6
 with sigma of 0.04
 C3-C4 \\sim C3-C5 \\sim C3-C6
 with sigma of 0.02
 C4-C5 \\sim C5-C6 \\sim C6-C4
 with sigma of 0.04
 O4-C8 \\sim O4-C9 \\sim O4-C10
 with sigma of 0.04
 C7-C8 \\sim C7-C9 \\sim C7-C10
 with sigma of 0.02
 C8-C9 \\sim C9-C10 \\sim C10-C8
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
O1 \\sim C3 \\sim C4 \\sim C5 \\sim C6: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
O4 \\sim C7 \\sim C8 \\sim C9 \\sim C10: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 O1, C3, C4, C5, C6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O4, C7, C8, C9, C10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Tetrahedral OH refined with riding coordinates:
 O4(H4)
6.b Idealised Me refined as rotating group:
 C4(H4C,H4B,H4A), C5(H5C,H5A,H5B), C6(H6A,H6B,H6C), C8(H8B,H8A,H8C), C9(H9C,
 H9A,H9B), C10(H10A,H10B,H10C)
6.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.666667 0.333333 0.45402(2) 0.0218(2) Uani 1 3 d S T P . .
P1 P 0.64445(19) 0.44009(18) 0.39225(9) 0.0217(5) Uani 1 1 d . . . . .
O1 O 0.4301(7) 0.4430(7) 0.3696(3) 0.0466(18) Uani 1 1 d D U . . .
H1 H 0.434656 0.394800 0.377256 0.070 Uiso 1 1 calc R U . . .
C1 C 0.5590(7) 0.3146(8) 0.3931(3) 0.022(2) Uani 1 1 d . . . . .
O2 O 0.8095(6) 0.5093(6) 0.5139(2) 0.0353(18) Uani 1 1 d . . . . .
C2 C 0.7574(8) 0.4440(8) 0.4934(4) 0.032(2) Uani 1 1 d . . . . .
O3 O 0.4664(4) 0.2998(5) 0.3970(2) 0.0219(14) Uani 1 1 d . . . . .
H3 H 0.426503 0.243677 0.388254 0.033 Uiso 1 1 calc R U . . .
C3 C 0.3736(7) 0.4596(7) 0.4034(3) 0.0416(16) Uani 1 1 d D U . . .
O4 O 0.3044(6) 0.1348(6) 0.3847(3) 0.046(2) Uani 1 1 d D U . . .
H4 H 0.295408 0.105770 0.359752 0.068 Uiso 1 1 calc R U . . .
C4 C 0.3849(9) 0.5575(8) 0.3931(4) 0.042(2) Uani 1 1 d D U . . .
H4C H 0.351068 0.573369 0.416370 0.063 Uiso 1 1 calc R U . . .
H4B H 0.357278 0.555927 0.363142 0.063 Uiso 1 1 calc R U . . .
H4A H 0.453620 0.606521 0.393228 0.063 Uiso 1 1 calc R U . . .
C5 C 0.4108(9) 0.4559(9) 0.4502(3) 0.039(2) Uani 1 1 d D U . . .
H5C H 0.478980 0.505829 0.452603 0.058 Uiso 1 1 calc R U . . .
H5A H 0.404251 0.392187 0.455012 0.058 Uiso 1 1 calc R U . . .
H5B H 0.373255 0.467133 0.473261 0.058 Uiso 1 1 calc R U . . .
C6 C 0.2690(8) 0.3795(9) 0.3978(5) 0.047(2) Uani 1 1 d D U . . .
H6A H 0.265669 0.316566 0.398999 0.070 Uiso 1 1 calc R U . . .
H6B H 0.244297 0.386630 0.368406 0.070 Uiso 1 1 calc R U . . .
H6C H 0.229850 0.383589 0.422399 0.070 Uiso 1 1 calc R U . . .
C7 C 0.2563(7) 0.0639(7) 0.4213(3) 0.039(2) Uani 1 1 d D U . . .
C8 C 0.1516(8) -0.0015(9) 0.4079(5) 0.052(3) Uani 1 1 d D U . . .
H8B H 0.121126 0.037586 0.402248 0.078 Uiso 1 1 calc R U . . .
H8A H 0.117524 -0.047285 0.432612 0.078 Uiso 1 1 calc R U . . .
H8C H 0.148536 -0.037158 0.380222 0.078 Uiso 1 1 calc R U . . .
C9 C 0.2637(14) 0.1197(11) 0.4637(4) 0.083(5) Uani 1 1 d D U . . .
H9C H 0.250603 0.077974 0.490367 0.124 Uiso 1 1 calc R U . . .
H9A H 0.216409 0.141574 0.462431 0.124 Uiso 1 1 calc R U . . .
H9B H 0.328915 0.175746 0.466095 0.124 Uiso 1 1 calc R U . . .
C10 C 0.3043(11) 0.0037(10) 0.4260(6) 0.070(4) Uani 1 1 d D U . . .
H10A H 0.303272 -0.025810 0.396637 0.105 Uiso 1 1 calc R U . . .
H10B H 0.269561 -0.047128 0.448681 0.105 Uiso 1 1 calc R U . . .
H10C H 0.371420 0.044906 0.435864 0.105 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 P1 2.634(3) . ?
W1 P1 2.634(3) 2_655 ?
W1 P1 2.634(3) 3_665 ?
W1 C1 2.396(10) . ?
W1 C1 2.396(10) 3_665 ?
W1 C1 2.396(10) 2_655 ?
W1 C2 2.001(12) 2_655 ?
W1 C2 2.001(12) 3_665 ?
W1 C2 2.001(12) . ?
P1 C1 1.771(11) 3_665 ?
P1 C1 1.774(11) . ?
O1 H1 0.8400 . ?
O1 C3 1.452(11) . ?
C1 O3 1.381(11) . ?
O2 C2 1.130(13) . ?
O3 H3 0.8400 . ?
C3 C4 1.512(10) . ?
C3 C5 1.512(10) . ?
C3 C6 1.523(11) . ?
O4 H4 0.8400 . ?
O4 C7 1.469(11) . ?
C4 H4C 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4A 0.9800 . ?
C5 H5C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.516(11) . ?
C7 C9 1.503(11) . ?
C7 C10 1.508(11) . ?
C8 H8B 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 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
P1 W1 P1 77.75(9) 2_655 . ?
P1 W1 P1 77.75(9) 3_665 . ?
P1 W1 P1 77.75(9) 3_665 2_655 ?
C1 W1 P1 88.1(2) 3_665 2_655 ?
C1 W1 P1 40.9(3) 2_655 3_665 ?
C1 W1 P1 40.9(3) 3_665 . ?
C1 W1 P1 40.9(3) . 2_655 ?
C1 W1 P1 41.0(3) . . ?
C1 W1 P1 88.1(2) 2_655 . ?
C1 W1 P1 41.0(3) 3_665 3_665 ?
C1 W1 P1 88.1(2) . 3_665 ?
C1 W1 P1 41.0(3) 2_655 2_655 ?
C1 W1 C1 70.3(4) 2_655 . ?
C1 W1 C1 70.3(4) 3_665 . ?
C1 W1 C1 70.3(4) 2_655 3_665 ?
C2 W1 P1 171.8(3) . 2_655 ?
C2 W1 P1 95.7(3) . . ?
C2 W1 P1 171.7(3) 3_665 . ?
C2 W1 P1 95.6(3) 2_655 2_655 ?
C2 W1 P1 96.1(3) . 3_665 ?
C2 W1 P1 96.1(3) 3_665 2_655 ?
C2 W1 P1 95.7(3) 3_665 3_665 ?
C2 W1 P1 171.7(3) 2_655 3_665 ?
C2 W1 P1 96.1(3) 2_655 . ?
C2 W1 C1 83.6(4) 3_665 2_655 ?
C2 W1 C1 134.4(4) 3_665 3_665 ?
C2 W1 C1 134.4(4) . . ?
C2 W1 C1 134.9(4) 3_665 . ?
C2 W1 C1 134.4(4) 2_655 2_655 ?
C2 W1 C1 134.9(4) . 2_655 ?
C2 W1 C1 134.9(4) 2_655 3_665 ?
C2 W1 C1 83.6(4) . 3_665 ?
C2 W1 C1 83.6(4) 2_655 . ?
C2 W1 C2 89.9(5) 3_665 . ?
C2 W1 C2 89.9(5) . 2_655 ?
C2 W1 C2 89.9(5) 3_665 2_655 ?
C1 P1 W1 62.3(3) 3_665 . ?
C1 P1 W1 62.3(3) . . ?
C1 P1 C1 102.2(6) 3_665 . ?
C3 O1 H1 109.5 . . ?
P1 C1 W1 76.8(4) 2_655 . ?
P1 C1 W1 76.7(4) . . ?
P1 C1 P1 137.7(6) 2_655 . ?
O3 C1 W1 126.9(6) . . ?
O3 C1 P1 111.8(7) . 2_655 ?
O3 C1 P1 110.4(7) . . ?
O2 C2 W1 176.8(10) . . ?
C1 O3 H3 109.5 . . ?
O1 C3 C4 106.8(8) . . ?
O1 C3 C5 108.7(8) . . ?
O1 C3 C6 107.1(8) . . ?
C4 C3 C6 111.2(9) . . ?
C5 C3 C4 112.1(9) . . ?
C5 C3 C6 110.6(9) . . ?
C7 O4 H4 109.5 . . ?
C3 C4 H4C 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4A 109.5 . . ?
H4C C4 H4B 109.5 . . ?
H4C C4 H4A 109.5 . . ?
H4B C4 H4A 109.5 . . ?
C3 C5 H5C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5C C5 H5A 109.5 . . ?
H5C C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O4 C7 C8 108.3(9) . . ?
O4 C7 C9 107.1(9) . . ?
O4 C7 C10 108.8(9) . . ?
C9 C7 C8 110.9(11) . . ?
C9 C7 C10 112.8(11) . . ?
C10 C7 C8 108.8(10) . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8B C8 H8A 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
C7 C9 H9C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9C C9 H9A 109.5 . . ?
H9C C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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
W1 P1 C1 P1 -52.6(7) . . . 2_655 ?
W1 P1 C1 O3 124.8(7) . . . . ?
C1 P1 C1 W1 49.4(5) 3_665 . . . ?
C1 P1 C1 P1 -3.2(12) 3_665 . . 2_655 ?
C1 P1 C1 O3 174.2(4) 3_665 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.641(5)
2 0.359(5)

####################################################################### 
# 
# 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_asawp3c3sir3_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2234730'
loop_
_audit_author_name
_audit_author_address
'Michael Woerle'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2023-01-06 deposited with the CCDC.	2023-02-03 downloaded from the CCDC.
;
_audit_creation_date             2023-01-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        Cr(P3C3(OSiR3)3)(CO)3
_chemical_formula_moiety         'C54 H57 Cr O6 P3 Si3'
_chemical_formula_sum            'C54 H57 Cr O6 P3 Si3'
_chemical_formula_weight         1031.17
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   11.2421(2)
_cell_length_b                   28.2246(6)
_cell_length_c                   33.9555(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10774.2(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.319
_cell_measurement_theta_min      4.0735
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.313
_exptl_absorpt_coefficient_mu    3.606
_exptl_absorpt_correction_T_max  0.5864
_exptl_absorpt_correction_T_min  0.4863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4320
_exptl_crystal_recrystallization_method 'slow evaporation from n-hexane'
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            79710
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.432
_diffrn_reflns_theta_min         2.602
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon II area detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'CPAD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'kappa-stage diffractometer'
_diffrn_measurement_device_type  
'Bruker D8 Venture Dual Source with Photon II detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'focusing graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9216
_reflns_number_total             10644
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         10644
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0301
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0315P)²+6.5254P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0774
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C44(H44), C34(H34), C8(H8), C24(H24), C50(H50), C30(H30), C14(H14),
 C11(H11), C33(H33), C32(H32), C43(H43), C40(H40), C25(H25), C31(H31), C10(H10),
  C42(H42), C28(H28), C9(H9), C46(H46), C49(H49), C26(H26), C15(H15), C27(H27),
 C41(H41), C18(H18), C48(H48), C47(H47), C16(H16), C17(H17)
2.b Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C52(H52A,H52B,
 H52C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C21(H21A,H21B,H21C), C20(H20A,
 H20B,H20C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.44067(2) 0.59799(2) 0.38500(2) 0.01493(7) Uani 1 1 d . . . . .
P2 P 0.57254(4) 0.59732(2) 0.32499(2) 0.01683(9) Uani 1 1 d . . . . .
P1 P 0.56631(4) 0.66957(2) 0.40064(2) 0.01701(9) Uani 1 1 d . . . . .
P3 P 0.61671(4) 0.55617(2) 0.41392(2) 0.01733(9) Uani 1 1 d . . . . .
Si2 Si 0.58151(4) 0.73946(2) 0.31646(2) 0.01693(9) Uani 1 1 d . . . . .
Si1 Si 0.70735(4) 0.62165(2) 0.49716(2) 0.01610(9) Uani 1 1 d . . . . .
Si3 Si 0.70096(4) 0.47744(2) 0.33040(2) 0.01741(10) Uani 1 1 d . . . . .
O2 O 0.52084(10) 0.68613(4) 0.32586(3) 0.0186(2) Uani 1 1 d . . . . .
O1 O 0.59142(10) 0.62308(4) 0.46597(3) 0.0186(2) Uani 1 1 d . . . . .
O3 O 0.58736(10) 0.50947(4) 0.34840(3) 0.0189(2) Uani 1 1 d . . . . .
O5 O 0.31457(12) 0.59043(5) 0.46305(4) 0.0334(3) Uani 1 1 d . . . . .
O4 O 0.23358(12) 0.65447(5) 0.35344(4) 0.0353(3) Uani 1 1 d . . . . .
O6 O 0.30398(12) 0.51296(5) 0.35571(4) 0.0359(3) Uani 1 1 d . . . . .
C7 C 0.77516(15) 0.44643(6) 0.37252(5) 0.0195(3) Uani 1 1 d . . . . .
C39 C 0.84125(15) 0.59632(6) 0.47187(5) 0.0203(3) Uani 1 1 d . . . . .
C2 C 0.55868(14) 0.65074(6) 0.35119(5) 0.0163(3) Uani 1 1 d . . . . .
C29 C 0.45841(15) 0.78208(6) 0.32782(5) 0.0190(3) Uani 1 1 d . . . . .
C35 C 0.62648(15) 0.73849(6) 0.26287(5) 0.0208(3) Uani 1 1 d . . . . .
C3 C 0.59622(14) 0.55565(6) 0.36273(5) 0.0168(3) Uani 1 1 d . . . . .
C51 C 0.65065(15) 0.58740(6) 0.54093(5) 0.0201(3) Uani 1 1 d . . . . .
C13 C 0.80847(17) 0.51988(6) 0.30779(5) 0.0248(4) Uani 1 1 d . . . . .
C12 C 0.71944(16) 0.44185(6) 0.40898(5) 0.0224(4) Uani 1 1 d . . . . .
H12 H 0.641993 0.454650 0.412441 0.027 Uiso 1 1 calc R U . . .
C45 C 0.73892(16) 0.68440(6) 0.51120(5) 0.0228(4) Uani 1 1 d . . . . .
C44 C 0.86986(16) 0.54806(7) 0.47186(6) 0.0263(4) Uani 1 1 d . . . . .
H44 H 0.821491 0.526611 0.486291 0.032 Uiso 1 1 calc R U . . .
C19 C 0.62525(16) 0.43337(6) 0.29692(5) 0.0226(4) Uani 1 1 d . . . . .
C1 C 0.59682(14) 0.61655(6) 0.42536(5) 0.0167(3) Uani 1 1 d . . . . .
C5 C 0.36212(15) 0.59342(6) 0.43339(5) 0.0218(4) Uani 1 1 d . . . . .
C34 C 0.45562(16) 0.82899(6) 0.31414(5) 0.0247(4) Uani 1 1 d . . . . .
H34 H 0.519553 0.840527 0.298564 0.030 Uiso 1 1 calc R U . . .
C4 C 0.31459(16) 0.63416(6) 0.36511(5) 0.0229(4) Uani 1 1 d . . . . .
C23 C 0.71226(15) 0.74919(6) 0.34973(5) 0.0222(4) Uani 1 1 d . . . . .
C38 C 0.70312(16) 0.69435(6) 0.25484(5) 0.0245(4) Uani 1 1 d . . . . .
H38A H 0.775731 0.695859 0.270761 0.037 Uiso 1 1 calc R U . . .
H38B H 0.724355 0.693269 0.226860 0.037 Uiso 1 1 calc R U . . .
H38C H 0.658089 0.665818 0.261778 0.037 Uiso 1 1 calc R U . . .
C8 C 0.88769(16) 0.42578(7) 0.36842(6) 0.0277(4) Uani 1 1 d . . . . .
H8 H 0.927936 0.427989 0.343890 0.033 Uiso 1 1 calc R U . . .
C6 C 0.35702(16) 0.54480(6) 0.36709(5) 0.0232(4) Uani 1 1 d . . . . .
C24 C 0.80848(16) 0.71769(7) 0.35139(5) 0.0263(4) Uani 1 1 d . . . . .
H24 H 0.807955 0.690196 0.335257 0.032 Uiso 1 1 calc R U . . .
C50 C 0.84471(18) 0.69647(7) 0.53030(6) 0.0317(4) Uani 1 1 d . . . . .
H50 H 0.903326 0.672786 0.534614 0.038 Uiso 1 1 calc R U . . .
C30 C 0.36297(17) 0.76725(7) 0.35084(6) 0.0281(4) Uani 1 1 d . . . . .
H30 H 0.362319 0.735785 0.360783 0.034 Uiso 1 1 calc R U . . .
C14 C 0.79174(19) 0.53997(7) 0.27059(6) 0.0341(5) Uani 1 1 d . . . . .
H14 H 0.728413 0.529008 0.254465 0.041 Uiso 1 1 calc R U . . .
C11 C 0.77425(19) 0.41901(7) 0.44045(6) 0.0307(4) Uani 1 1 d . . . . .
H11 H 0.735218 0.417034 0.465211 0.037 Uiso 1 1 calc R U . . .
C53 C 0.75371(18) 0.57667(7) 0.56907(5) 0.0299(4) Uani 1 1 d . . . . .
H53A H 0.811755 0.556253 0.555821 0.045 Uiso 1 1 calc R U . . .
H53B H 0.723105 0.560521 0.592526 0.045 Uiso 1 1 calc R U . . .
H53C H 0.792194 0.606380 0.576873 0.045 Uiso 1 1 calc R U . . .
C54 C 0.58897(17) 0.54106(6) 0.52854(6) 0.0277(4) Uani 1 1 d . . . . .
H54A H 0.521626 0.548349 0.511243 0.042 Uiso 1 1 calc R U . . .
H54B H 0.560215 0.524428 0.552019 0.042 Uiso 1 1 calc R U . . .
H54C H 0.645781 0.520884 0.514469 0.042 Uiso 1 1 calc R U . . .
C33 C 0.36115(18) 0.85885(6) 0.32295(5) 0.0278(4) Uani 1 1 d . . . . .
H33 H 0.361071 0.890468 0.313361 0.033 Uiso 1 1 calc R U . . .
C32 C 0.26757(18) 0.84291(7) 0.34552(5) 0.0299(4) Uani 1 1 d . . . . .
H32 H 0.202671 0.863319 0.351286 0.036 Uiso 1 1 calc R U . . .
C43 C 0.96725(17) 0.53083(7) 0.45125(6) 0.0332(4) Uani 1 1 d . . . . .
H43 H 0.984664 0.497900 0.451589 0.040 Uiso 1 1 calc R U . . .
C40 C 0.91520(17) 0.62657(7) 0.45044(6) 0.0300(4) Uani 1 1 d . . . . .
H40 H 0.898258 0.659541 0.449951 0.036 Uiso 1 1 calc R U . . .
C25 C 0.90440(17) 0.72588(8) 0.37611(6) 0.0331(4) Uani 1 1 d . . . . .
H25 H 0.969004 0.704187 0.376568 0.040 Uiso 1 1 calc R U . . .
C52 C 0.55951(17) 0.61864(7) 0.56247(5) 0.0280(4) Uani 1 1 d . . . . .
H52A H 0.597776 0.648165 0.570851 0.042 Uiso 1 1 calc R U . . .
H52B H 0.529306 0.601736 0.585614 0.042 Uiso 1 1 calc R U . . .
H52C H 0.493338 0.625939 0.544691 0.042 Uiso 1 1 calc R U . . .
C31 C 0.26869(19) 0.79719(7) 0.35965(6) 0.0343(5) Uani 1 1 d . . . . .
H31 H 0.204795 0.786115 0.375477 0.041 Uiso 1 1 calc R U . . .
C36 C 0.69927(17) 0.78300(7) 0.25293(6) 0.0302(4) Uani 1 1 d . . . . .
H36A H 0.648002 0.811010 0.254629 0.045 Uiso 1 1 calc R U . . .
H36B H 0.731093 0.780249 0.226157 0.045 Uiso 1 1 calc R U . . .
H36C H 0.765122 0.786132 0.271659 0.045 Uiso 1 1 calc R U . . .
C10 C 0.8856(2) 0.39926(7) 0.43553(6) 0.0366(5) Uani 1 1 d . . . . .
H10 H 0.923513 0.383703 0.456926 0.044 Uiso 1 1 calc R U . . .
C42 C 1.03889(17) 0.56149(8) 0.43024(6) 0.0368(5) Uani 1 1 d . . . . .
H42 H 1.105633 0.549714 0.416151 0.044 Uiso 1 1 calc R U . . .
C37 C 0.51686(17) 0.73636(8) 0.23629(6) 0.0353(5) Uani 1 1 d . . . . .
H37A H 0.471265 0.707631 0.242210 0.053 Uiso 1 1 calc R U . . .
H37B H 0.542003 0.735779 0.208664 0.053 Uiso 1 1 calc R U . . .
H37C H 0.467044 0.764286 0.240973 0.053 Uiso 1 1 calc R U . . .
C28 C 0.71682(19) 0.78890(7) 0.37419(6) 0.0346(5) Uani 1 1 d . . . . .
H28 H 0.653042 0.810975 0.373751 0.042 Uiso 1 1 calc R U . . .
C9 C 0.94162(18) 0.40214(8) 0.39950(6) 0.0353(5) Uani 1 1 d . . . . .
H9 H 1.017416 0.387891 0.395932 0.042 Uiso 1 1 calc R U . . .
C46 C 0.6548(2) 0.72003(7) 0.50539(6) 0.0353(5) Uani 1 1 d . . . . .
H46 H 0.581811 0.712739 0.492681 0.042 Uiso 1 1 calc R U . . .
C49 C 0.8657(2) 0.74229(8) 0.54306(7) 0.0458(6) Uani 1 1 d . . . . .
H49 H 0.937897 0.749694 0.556255 0.055 Uiso 1 1 calc R U . . .
C21 C 0.7184(2) 0.40107(8) 0.27849(7) 0.0420(6) Uani 1 1 d . . . . .
H21A H 0.772466 0.419957 0.262168 0.063 Uiso 1 1 calc R U . . .
H21B H 0.678953 0.377207 0.262102 0.063 Uiso 1 1 calc R U . . .
H21C H 0.763802 0.385280 0.299345 0.063 Uiso 1 1 calc R U . . .
C26 C 0.9066(2) 0.76525(8) 0.40001(7) 0.0427(5) Uani 1 1 d . . . . .
H26 H 0.972264 0.770728 0.417004 0.051 Uiso 1 1 calc R U . . .
C15 C 0.8657(2) 0.57560(8) 0.25673(7) 0.0463(6) Uani 1 1 d . . . . .
H15 H 0.852863 0.588691 0.231308 0.056 Uiso 1 1 calc R U . . .
C27 C 0.8125(2) 0.79679(8) 0.39911(8) 0.0480(6) Uani 1 1 d . . . . .
H27 H 0.813351 0.823953 0.415627 0.058 Uiso 1 1 calc R U . . .
C20 C 0.5508(2) 0.45685(8) 0.26463(7) 0.0461(6) Uani 1 1 d . . . . .
H20A H 0.494935 0.479282 0.276592 0.069 Uiso 1 1 calc R U . . .
H20B H 0.506428 0.432534 0.250195 0.069 Uiso 1 1 calc R U . . .
H20C H 0.603418 0.473787 0.246420 0.069 Uiso 1 1 calc R U . . .
C41 C 1.01308(19) 0.60954(8) 0.42979(7) 0.0395(5) Uani 1 1 d . . . . .
H41 H 1.062169 0.630771 0.415395 0.047 Uiso 1 1 calc R U . . .
C18 C 0.9014(2) 0.53736(9) 0.33040(7) 0.0488(6) Uani 1 1 d . . . . .
H18 H 0.915192 0.524657 0.355906 0.059 Uiso 1 1 calc R U . . .
C48 C 0.7827(3) 0.77698(8) 0.53669(8) 0.0560(7) Uani 1 1 d . . . . .
H48 H 0.797891 0.808510 0.545107 0.067 Uiso 1 1 calc R U . . .
C47 C 0.6765(3) 0.76607(8) 0.51795(8) 0.0546(7) Uani 1 1 d . . . . .
H47 H 0.618651 0.790069 0.513714 0.065 Uiso 1 1 calc R U . . .
C16 C 0.9569(3) 0.59188(9) 0.27955(8) 0.0592(8) Uani 1 1 d . . . . .
H16 H 1.007937 0.616109 0.269961 0.071 Uiso 1 1 calc R U . . .
C22 C 0.5412(2) 0.40314(9) 0.32236(7) 0.0483(6) Uani 1 1 d . . . . .
H22A H 0.587156 0.387121 0.342964 0.072 Uiso 1 1 calc R U . . .
H22B H 0.501847 0.379446 0.305778 0.072 Uiso 1 1 calc R U . . .
H22C H 0.481183 0.423599 0.334545 0.072 Uiso 1 1 calc R U . . .
C17 C 0.9747(3) 0.57325(11) 0.31624(8) 0.0688(9) Uani 1 1 d . . . . .
H17 H 1.037630 0.584904 0.332202 0.083 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 P2 2.5200(5) . ?
Cr1 P1 2.5219(5) . ?
Cr1 P3 2.5048(5) . ?
Cr1 C2 2.3011(16) . ?
Cr1 C3 2.2489(16) . ?
Cr1 C1 2.2879(16) . ?
Cr1 C5 1.8698(18) . ?
Cr1 C4 1.8726(18) . ?
Cr1 C6 1.8728(18) . ?
P2 C2 1.7578(17) . ?
P2 C3 1.7596(17) . ?
P1 C2 1.7632(17) . ?
P1 C1 1.7500(17) . ?
P3 C3 1.7537(16) . ?
P3 C1 1.7619(17) . ?
Si2 O2 1.6831(12) . ?
Si2 C29 1.8739(17) . ?
Si2 C35 1.8886(17) . ?
Si2 C23 1.8742(18) . ?
Si1 O1 1.6798(12) . ?
Si1 C39 1.8747(18) . ?
Si1 C51 1.8838(17) . ?
Si1 C45 1.8683(18) . ?
Si3 O3 1.6799(12) . ?
Si3 C7 1.8727(18) . ?
Si3 C13 1.8669(18) . ?
Si3 C19 1.8878(17) . ?
O2 C2 1.3851(19) . ?
O1 C1 1.3925(19) . ?
O3 C3 1.3948(19) . ?
O5 C5 1.143(2) . ?
O4 C4 1.147(2) . ?
O6 C6 1.146(2) . ?
C7 C12 1.394(2) . ?
C7 C8 1.400(2) . ?
C39 C44 1.400(2) . ?
C39 C40 1.396(3) . ?
C29 C34 1.403(2) . ?
C29 C30 1.392(3) . ?
C35 C38 1.539(2) . ?
C35 C36 1.537(2) . ?
C35 C37 1.529(2) . ?
C51 C53 1.532(2) . ?
C51 C54 1.539(2) . ?
C51 C52 1.537(2) . ?
C13 C14 1.397(3) . ?
C13 C18 1.387(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.392(3) . ?
C45 C50 1.397(3) . ?
C45 C46 1.394(3) . ?
C44 H44 0.9500 . ?
C44 C43 1.387(3) . ?
C19 C21 1.523(3) . ?
C19 C20 1.530(3) . ?
C19 C22 1.538(3) . ?
C34 H34 0.9500 . ?
C34 C33 1.388(3) . ?
C23 C24 1.401(3) . ?
C23 C28 1.396(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C9 1.388(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(3) . ?
C50 H50 0.9500 . ?
C50 C49 1.384(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.388(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.380(3) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C32 1.377(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.377(3) . ?
C43 H43 0.9500 . ?
C43 C42 1.381(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.390(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.376(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C31 H31 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C9 1.378(3) . ?
C42 H42 0.9500 . ?
C42 C41 1.387(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C27 1.386(3) . ?
C9 H9 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.389(3) . ?
C49 H49 0.9500 . ?
C49 C48 1.370(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C27 1.383(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.365(4) . ?
C27 H27 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C41 H41 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.392(3) . ?
C48 H48 0.9500 . ?
C48 C47 1.388(4) . ?
C47 H47 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.367(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C17 H17 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
P2 Cr1 P1 81.187(15) . . ?
P3 Cr1 P2 81.301(16) . . ?
P3 Cr1 P1 81.509(16) . . ?
C2 Cr1 P2 42.46(4) . . ?
C2 Cr1 P1 42.58(4) . . ?
C2 Cr1 P3 92.58(4) . . ?
C3 Cr1 P2 42.83(4) . . ?
C3 Cr1 P1 93.49(4) . . ?
C3 Cr1 P3 42.88(4) . . ?
C3 Cr1 C2 74.20(6) . . ?
C3 Cr1 C1 74.12(6) . . ?
C1 Cr1 P2 91.99(4) . . ?
C1 Cr1 P1 42.32(4) . . ?
C1 Cr1 P3 42.84(4) . . ?
C1 Cr1 C2 73.04(6) . . ?
C5 Cr1 P2 171.07(6) . . ?
C5 Cr1 P1 97.74(5) . . ?
C5 Cr1 P3 89.77(5) . . ?
C5 Cr1 C2 139.05(7) . . ?
C5 Cr1 C3 128.76(7) . . ?
C5 Cr1 C1 81.47(7) . . ?
C5 Cr1 C4 89.83(8) . . ?
C5 Cr1 C6 89.59(8) . . ?
C4 Cr1 P2 99.08(5) . . ?
C4 Cr1 P1 93.62(6) . . ?
C4 Cr1 P3 175.01(6) . . ?
C4 Cr1 C2 84.48(7) . . ?
C4 Cr1 C3 139.20(7) . . ?
C4 Cr1 C1 132.21(7) . . ?
C4 Cr1 C6 86.55(8) . . ?
C6 Cr1 P2 91.54(6) . . ?
C6 Cr1 P1 172.67(6) . . ?
C6 Cr1 P3 98.42(6) . . ?
C6 Cr1 C2 130.26(7) . . ?
C6 Cr1 C3 81.69(7) . . ?
C6 Cr1 C1 139.75(7) . . ?
C2 P2 Cr1 62.10(5) . . ?
C2 P2 C3 102.59(8) . . ?
C3 P2 Cr1 60.34(5) . . ?
C2 P1 Cr1 62.01(5) . . ?
C1 P1 Cr1 61.68(5) . . ?
C1 P1 C2 102.03(8) . . ?
C3 P3 Cr1 60.76(5) . . ?
C3 P3 C1 102.12(8) . . ?
C1 P3 Cr1 62.00(5) . . ?
O2 Si2 C29 103.64(7) . . ?
O2 Si2 C35 106.16(7) . . ?
O2 Si2 C23 109.55(7) . . ?
C29 Si2 C35 113.92(8) . . ?
C29 Si2 C23 111.15(8) . . ?
C23 Si2 C35 111.90(8) . . ?
O1 Si1 C39 110.08(7) . . ?
O1 Si1 C51 104.31(7) . . ?
O1 Si1 C45 106.59(7) . . ?
C39 Si1 C51 115.94(8) . . ?
C45 Si1 C39 109.02(8) . . ?
C45 Si1 C51 110.45(8) . . ?
O3 Si3 C7 108.20(7) . . ?
O3 Si3 C13 107.24(7) . . ?
O3 Si3 C19 103.36(7) . . ?
C7 Si3 C19 110.66(8) . . ?
C13 Si3 C7 108.99(8) . . ?
C13 Si3 C19 117.84(8) . . ?
C2 O2 Si2 129.66(10) . . ?
C1 O1 Si1 125.97(10) . . ?
C3 O3 Si3 125.14(10) . . ?
C12 C7 Si3 121.44(13) . . ?
C12 C7 C8 117.12(16) . . ?
C8 C7 Si3 121.42(14) . . ?
C44 C39 Si1 123.76(14) . . ?
C40 C39 Si1 118.93(13) . . ?
C40 C39 C44 117.26(16) . . ?
P2 C2 Cr1 75.44(6) . . ?
P2 C2 P1 137.42(10) . . ?
P1 C2 Cr1 75.41(6) . . ?
O2 C2 Cr1 126.82(11) . . ?
O2 C2 P2 109.35(11) . . ?
O2 C2 P1 112.89(11) . . ?
C34 C29 Si2 123.64(14) . . ?
C30 C29 Si2 119.46(13) . . ?
C30 C29 C34 116.90(16) . . ?
C38 C35 Si2 109.41(12) . . ?
C36 C35 Si2 110.02(12) . . ?
C36 C35 C38 108.95(14) . . ?
C37 C35 Si2 110.70(12) . . ?
C37 C35 C38 108.35(15) . . ?
C37 C35 C36 109.38(16) . . ?
P2 C3 Cr1 76.83(6) . . ?
P3 C3 Cr1 76.37(6) . . ?
P3 C3 P2 137.41(10) . . ?
O3 C3 Cr1 123.93(11) . . ?
O3 C3 P2 111.08(11) . . ?
O3 C3 P3 111.28(11) . . ?
C53 C51 Si1 109.73(12) . . ?
C53 C51 C54 110.07(15) . . ?
C53 C51 C52 108.70(15) . . ?
C54 C51 Si1 111.90(12) . . ?
C52 C51 Si1 107.86(12) . . ?
C52 C51 C54 108.50(15) . . ?
C14 C13 Si3 123.02(15) . . ?
C18 C13 Si3 119.22(15) . . ?
C18 C13 C14 117.22(18) . . ?
C7 C12 H12 119.1 . . ?
C11 C12 C7 121.75(17) . . ?
C11 C12 H12 119.1 . . ?
C50 C45 Si1 120.76(15) . . ?
C46 C45 Si1 121.26(14) . . ?
C46 C45 C50 117.85(17) . . ?
C39 C44 H44 119.2 . . ?
C43 C44 C39 121.51(18) . . ?
C43 C44 H44 119.2 . . ?
C21 C19 Si3 109.37(13) . . ?
C21 C19 C20 109.93(17) . . ?
C21 C19 C22 108.73(18) . . ?
C20 C19 Si3 113.11(13) . . ?
C20 C19 C22 107.87(19) . . ?
C22 C19 Si3 107.71(13) . . ?
P1 C1 Cr1 76.00(6) . . ?
P1 C1 P3 138.27(10) . . ?
P3 C1 Cr1 75.16(6) . . ?
O1 C1 Cr1 126.17(11) . . ?
O1 C1 P1 110.69(11) . . ?
O1 C1 P3 110.60(11) . . ?
O5 C5 Cr1 179.60(19) . . ?
C29 C34 H34 119.4 . . ?
C33 C34 C29 121.23(18) . . ?
C33 C34 H34 119.4 . . ?
O4 C4 Cr1 176.54(16) . . ?
C24 C23 Si2 122.45(14) . . ?
C28 C23 Si2 120.35(14) . . ?
C28 C23 C24 117.20(17) . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.29(18) . . ?
C9 C8 H8 119.4 . . ?
O6 C6 Cr1 178.39(17) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.28(18) . . ?
C25 C24 H24 119.4 . . ?
C45 C50 H50 119.4 . . ?
C49 C50 C45 121.2(2) . . ?
C49 C50 H50 119.4 . . ?
C29 C30 H30 119.1 . . ?
C31 C30 C29 121.76(18) . . ?
C31 C30 H30 119.1 . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.4(2) . . ?
C15 C14 H14 119.3 . . ?
C12 C11 H11 120.2 . . ?
C10 C11 C12 119.70(19) . . ?
C10 C11 H11 120.2 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C34 C33 H33 119.8 . . ?
C32 C33 C34 120.40(17) . . ?
C32 C33 H33 119.8 . . ?
C33 C32 H32 120.2 . . ?
C31 C32 C33 119.55(18) . . ?
C31 C32 H32 120.2 . . ?
C44 C43 H43 120.0 . . ?
C42 C43 C44 120.08(19) . . ?
C42 C43 H43 120.0 . . ?
C39 C40 H40 119.2 . . ?
C41 C40 C39 121.51(19) . . ?
C41 C40 H40 119.2 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.4(2) . . ?
C26 C25 H25 119.8 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.17(19) . . ?
C32 C31 H31 119.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C11 C10 H10 120.1 . . ?
C9 C10 C11 119.87(19) . . ?
C9 C10 H10 120.1 . . ?
C43 C42 H42 120.1 . . ?
C43 C42 C41 119.77(18) . . ?
C41 C42 H42 120.1 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C23 C28 H28 119.3 . . ?
C27 C28 C23 121.4(2) . . ?
C27 C28 H28 119.3 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.23(19) . . ?
C10 C9 H9 119.9 . . ?
C45 C46 H46 119.6 . . ?
C47 C46 C45 120.8(2) . . ?
C47 C46 H46 119.6 . . ?
C50 C49 H49 119.9 . . ?
C48 C49 C50 120.1(2) . . ?
C48 C49 H49 119.9 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.55(19) . . ?
C27 C26 H26 120.2 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.1(2) . . ?
C16 C15 H15 119.9 . . ?
C28 C27 H27 119.9 . . ?
C26 C27 C28 120.2(2) . . ?
C26 C27 H27 119.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.9(2) . . ?
C42 C41 H41 120.1 . . ?
C13 C18 H18 119.5 . . ?
C13 C18 C17 120.9(2) . . ?
C17 C18 H18 119.5 . . ?
C49 C48 H48 120.0 . . ?
C49 C48 C47 120.0(2) . . ?
C47 C48 H48 120.0 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.0(2) . . ?
C48 C47 H47 120.0 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.9(2) . . ?
C17 C16 H16 120.1 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C17 H17 119.7 . . ?
C16 C17 C18 120.6(3) . . ?
C16 C17 H17 119.7 . . ?

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
Cr1 P2 C2 P1 48.14(12) . . . . ?
Cr1 P2 C2 O2 -124.40(12) . . . . ?
Cr1 P2 C3 P3 -52.25(12) . . . . ?
Cr1 P2 C3 O3 121.61(12) . . . . ?
Cr1 P1 C2 P2 -48.14(12) . . . . ?
Cr1 P1 C2 O2 124.22(12) . . . . ?
Cr1 P1 C1 P3 47.47(12) . . . . ?
Cr1 P1 C1 O1 -123.78(12) . . . . ?
Cr1 P3 C3 P2 52.39(12) . . . . ?
Cr1 P3 C3 O3 -121.46(12) . . . . ?
Cr1 P3 C1 P1 -47.70(12) . . . . ?
Cr1 P3 C1 O1 123.55(12) . . . . ?
Si2 O2 C2 Cr1 148.33(9) . . . . ?
Si2 O2 C2 P2 -125.68(11) . . . . ?
Si2 O2 C2 P1 59.79(16) . . . . ?
Si2 C29 C34 C33 178.95(14) . . . . ?
Si2 C29 C30 C31 -179.06(16) . . . . ?
Si2 C23 C24 C25 179.64(15) . . . . ?
Si2 C23 C28 C27 179.85(19) . . . . ?
Si1 O1 C1 Cr1 161.84(8) . . . . ?
Si1 O1 C1 P1 -110.69(11) . . . . ?
Si1 O1 C1 P3 75.52(14) . . . . ?
Si1 C39 C44 C43 177.16(14) . . . . ?
Si1 C39 C40 C41 -177.42(16) . . . . ?
Si1 C45 C50 C49 -175.87(16) . . . . ?
Si1 C45 C46 C47 176.34(18) . . . . ?
Si3 O3 C3 Cr1 178.20(7) . . . . ?
Si3 O3 C3 P2 90.21(13) . . . . ?
Si3 O3 C3 P3 -94.25(13) . . . . ?
Si3 C7 C12 C11 -179.74(14) . . . . ?
Si3 C7 C8 C9 -178.92(15) . . . . ?
Si3 C13 C14 C15 172.11(16) . . . . ?
Si3 C13 C18 C17 -172.2(2) . . . . ?
O2 Si2 C29 C34 -161.39(14) . . . . ?
O2 Si2 C29 C30 18.18(16) . . . . ?
O2 Si2 C35 C38 -52.15(13) . . . . ?
O2 Si2 C35 C36 -171.80(11) . . . . ?
O2 Si2 C35 C37 67.19(15) . . . . ?
O2 Si2 C23 C24 56.26(17) . . . . ?
O2 Si2 C23 C28 -123.68(15) . . . . ?
O1 Si1 C39 C44 -90.78(16) . . . . ?
O1 Si1 C39 C40 86.69(15) . . . . ?
O1 Si1 C51 C53 171.17(12) . . . . ?
O1 Si1 C51 C54 48.68(14) . . . . ?
O1 Si1 C51 C52 -70.58(12) . . . . ?
O1 Si1 C45 C50 -166.68(14) . . . . ?
O1 Si1 C45 C46 17.64(17) . . . . ?
O3 Si3 C7 C12 16.30(16) . . . . ?
O3 Si3 C7 C8 -165.39(14) . . . . ?
O3 Si3 C13 C14 -78.95(16) . . . . ?
O3 Si3 C13 C18 92.40(18) . . . . ?
O3 Si3 C19 C21 -179.47(14) . . . . ?
O3 Si3 C19 C20 57.65(17) . . . . ?
O3 Si3 C19 C22 -61.46(15) . . . . ?
C7 Si3 O3 C3 86.96(13) . . . . ?
C7 Si3 C13 C14 164.13(15) . . . . ?
C7 Si3 C13 C18 -24.5(2) . . . . ?
C7 Si3 C19 C21 -63.83(16) . . . . ?
C7 Si3 C19 C20 173.28(15) . . . . ?
C7 Si3 C19 C22 54.18(16) . . . . ?
C7 C12 C11 C10 -1.6(3) . . . . ?
C7 C8 C9 C10 -1.1(3) . . . . ?
C39 Si1 O1 C1 -12.98(15) . . . . ?
C39 Si1 C51 C53 49.96(14) . . . . ?
C39 Si1 C51 C54 -72.53(14) . . . . ?
C39 Si1 C51 C52 168.22(11) . . . . ?
C39 Si1 C45 C50 -47.89(17) . . . . ?
C39 Si1 C45 C46 136.42(16) . . . . ?
C39 C44 C43 C42 0.3(3) . . . . ?
C39 C40 C41 C42 0.0(3) . . . . ?
C2 P2 C3 Cr1 47.24(7) . . . . ?
C2 P2 C3 P3 -5.01(16) . . . . ?
C2 P2 C3 O3 168.85(11) . . . . ?
C2 P1 C1 Cr1 -48.70(7) . . . . ?
C2 P1 C1 P3 -1.23(16) . . . . ?
C2 P1 C1 O1 -172.47(11) . . . . ?
C29 Si2 O2 C2 -123.36(13) . . . . ?
C29 Si2 C35 C38 -165.54(11) . . . . ?
C29 Si2 C35 C36 74.80(14) . . . . ?
C29 Si2 C35 C37 -46.21(16) . . . . ?
C29 Si2 C23 C24 170.19(14) . . . . ?
C29 Si2 C23 C28 -9.74(18) . . . . ?
C29 C34 C33 C32 0.1(3) . . . . ?
C29 C30 C31 C32 0.1(3) . . . . ?
C35 Si2 O2 C2 116.33(14) . . . . ?
C35 Si2 C29 C34 -46.50(17) . . . . ?
C35 Si2 C29 C30 133.07(14) . . . . ?
C35 Si2 C23 C24 -61.20(17) . . . . ?
C35 Si2 C23 C28 118.87(16) . . . . ?
C3 P2 C2 Cr1 -46.21(7) . . . . ?
C3 P2 C2 P1 1.93(16) . . . . ?
C3 P2 C2 O2 -170.61(11) . . . . ?
C3 P3 C1 Cr1 47.15(7) . . . . ?
C3 P3 C1 P1 -0.55(16) . . . . ?
C3 P3 C1 O1 170.70(11) . . . . ?
C51 Si1 O1 C1 -138.00(13) . . . . ?
C51 Si1 C39 C44 27.28(18) . . . . ?
C51 Si1 C39 C40 -155.25(14) . . . . ?
C51 Si1 C45 C50 80.59(16) . . . . ?
C51 Si1 C45 C46 -95.09(17) . . . . ?
C13 Si3 O3 C3 -30.48(14) . . . . ?
C13 Si3 C7 C12 132.61(14) . . . . ?
C13 Si3 C7 C8 -49.08(16) . . . . ?
C13 Si3 C19 C21 62.50(17) . . . . ?
C13 Si3 C19 C20 -60.38(18) . . . . ?
C13 Si3 C19 C22 -179.49(14) . . . . ?
C13 C14 C15 C16 -0.2(3) . . . . ?
C13 C18 C17 C16 -0.4(5) . . . . ?
C12 C7 C8 C9 -0.5(3) . . . . ?
C12 C11 C10 C9 -0.2(3) . . . . ?
C45 Si1 O1 C1 105.11(13) . . . . ?
C45 Si1 C39 C44 152.64(15) . . . . ?
C45 Si1 C39 C40 -29.90(16) . . . . ?
C45 Si1 C51 C53 -74.65(14) . . . . ?
C45 Si1 C51 C54 162.86(13) . . . . ?
C45 Si1 C51 C52 43.60(14) . . . . ?
C45 C50 C49 C48 -0.7(3) . . . . ?
C45 C46 C47 C48 -0.3(4) . . . . ?
C44 C39 C40 C41 0.2(3) . . . . ?
C44 C43 C42 C41 -0.1(3) . . . . ?
C19 Si3 O3 C3 -155.67(13) . . . . ?
C19 Si3 C7 C12 -96.27(15) . . . . ?
C19 Si3 C7 C8 82.04(16) . . . . ?
C19 Si3 C13 C14 36.99(19) . . . . ?
C19 Si3 C13 C18 -151.65(17) . . . . ?
C1 P1 C2 Cr1 48.49(7) . . . . ?
C1 P1 C2 P2 0.35(16) . . . . ?
C1 P1 C2 O2 172.71(11) . . . . ?
C1 P3 C3 Cr1 -47.89(7) . . . . ?
C1 P3 C3 P2 4.50(16) . . . . ?
C1 P3 C3 O3 -169.35(11) . . . . ?
C34 C29 C30 C31 0.5(3) . . . . ?
C34 C33 C32 C31 0.6(3) . . . . ?
C23 Si2 O2 C2 -4.66(15) . . . . ?
C23 Si2 C29 C34 81.03(16) . . . . ?
C23 Si2 C29 C30 -99.41(15) . . . . ?
C23 Si2 C35 C38 67.32(13) . . . . ?
C23 Si2 C35 C36 -52.34(14) . . . . ?
C23 Si2 C35 C37 -173.35(13) . . . . ?
C23 C24 C25 C26 0.6(3) . . . . ?
C23 C28 C27 C26 0.4(4) . . . . ?
C8 C7 C12 C11 1.9(3) . . . . ?
C24 C23 C28 C27 -0.1(3) . . . . ?
C24 C25 C26 C27 -0.2(3) . . . . ?
C50 C45 C46 C47 0.5(3) . . . . ?
C50 C49 C48 C47 1.0(4) . . . . ?
C30 C29 C34 C33 -0.6(3) . . . . ?
C14 C13 C18 C17 -0.3(4) . . . . ?
C14 C15 C16 C17 -0.5(4) . . . . ?
C11 C10 C9 C8 1.5(3) . . . . ?
C33 C32 C31 C30 -0.7(3) . . . . ?
C43 C42 C41 C40 -0.1(3) . . . . ?
C40 C39 C44 C43 -0.3(3) . . . . ?
C25 C26 C27 C28 -0.3(4) . . . . ?
C28 C23 C24 C25 -0.4(3) . . . . ?
C46 C45 C50 C49 0.0(3) . . . . ?
C49 C48 C47 C46 -0.5(4) . . . . ?
C15 C16 C17 C18 0.8(5) . . . . ?
C18 C13 C14 C15 0.6(3) . . . . ?

_olex2_exptl_crystal_mounting_method tip-mounted
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_asa_croh_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2234731'
loop_
_audit_author_name
_audit_author_address
'Michael Woerle'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2023-01-06 deposited with the CCDC.	2023-02-03 downloaded from the CCDC.
;
_audit_creation_date             2023-01-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(C2 H Cr0.333 O2 P), 6(C4 H10 O)'
_chemical_formula_sum            'C30 H63 Cr O12 P3'
_chemical_formula_weight         760.71
_chemical_melting_point          ?
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'
Cr Cr 0.3209 0.6236 '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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   16.0104(10)
_cell_length_b                   16.0104(10)
_cell_length_c                   86.122(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     19118(3)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.94
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.828
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0671 before and 0.0586 after correction. The Ratio of minimum to maximum transmission is 0.9142. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7344
_exptl_crystal_size_max          0.455
_exptl_crystal_size_mid          0.294
_exptl_crystal_size_min          0.213
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       110
_diffrn_reflns_limit_l_min       -110
_diffrn_reflns_number            94876
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.370
_diffrn_reflns_theta_min         0.709
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'fixed chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART Apex2'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6976
_reflns_number_total             9634
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         9634
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0425
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0575P)²+28.6108P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1167
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained angles
 C25-C26-C23
 fixed at 120 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C24, C23, C25, C26, C23A, C25A, C26A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C25A)=Sof(H25D)=Sof(H25E)=
 Sof(H25F)=Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=1-FVAR(1)
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(1)
5.a Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,
 H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C),
 C23A(H23D,H23E,H23F), C25A(H25D,H25E,H25F), C26A(H26D,H26E,H26F), C27(H27A,
 H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C)
5.b Idealised tetrahedral OH refined as rotating group:
 O1(H1), O7(H7), O8(H8), O2(H2), O3(H3), O9(H9), O11(H11), O12(H12), O10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.333333 0.666667 0.20667(2) 0.01790(13) Uani 1 3 d S T P . .
P1 P 0.22848(4) 0.68992(4) 0.18722(2) 0.02125(13) Uani 1 1 d . . . . .
O1 O 0.13234(10) 0.50258(10) 0.18835(2) 0.0238(3) Uani 1 1 d . . . . .
H1 H 0.130378 0.451360 0.185553 0.036 Uiso 1 1 calc R U . . .
O4 O 0.46058(12) 0.62135(12) 0.22657(2) 0.0313(4) Uani 1 1 d . . . . .
O7 O -0.03335(13) 0.50728(13) 0.18521(2) 0.0393(4) Uani 1 1 d . . . . .
H7 H 0.020067 0.514784 0.188114 0.059 Uiso 1 1 calc R U . . .
O8 O 0.09633(14) 0.32695(14) 0.17842(2) 0.0436(5) Uani 1 1 d . . . . .
H8 H 0.082533 0.305973 0.169289 0.065 Uiso 1 1 calc R U . . .
C1 C 0.22597(15) 0.57879(14) 0.18709(2) 0.0204(4) Uani 1 1 d . . . . .
C4 C 0.41243(15) 0.63952(15) 0.21908(2) 0.0227(4) Uani 1 1 d . . . . .
C7 C 0.0534(2) 0.1644(2) 0.18523(3) 0.0441(7) Uani 1 1 d . . . . .
H7A H 0.030956 0.143159 0.174599 0.066 Uiso 1 1 calc R U . . .
H7B H 0.016135 0.111276 0.192457 0.066 Uiso 1 1 calc R U . . .
H7C H 0.121894 0.184171 0.186012 0.066 Uiso 1 1 calc R U . . .
C8 C 0.03979(17) 0.24931(17) 0.18928(3) 0.0299(5) Uani 1 1 d . . . . .
C9 C -0.06462(19) 0.2234(2) 0.18793(3) 0.0474(7) Uani 1 1 d . . . . .
H9A H -0.070081 0.280716 0.189974 0.071 Uiso 1 1 calc R U . . .
H9B H -0.103403 0.173099 0.195506 0.071 Uiso 1 1 calc R U . . .
H9C H -0.088048 0.199665 0.177427 0.071 Uiso 1 1 calc R U . . .
C10 C 0.07938(18) 0.28725(17) 0.20530(3) 0.0346(6) Uani 1 1 d . . . . .
H10A H 0.147958 0.306862 0.205646 0.052 Uiso 1 1 calc R U . . .
H10B H 0.044154 0.236535 0.213013 0.052 Uiso 1 1 calc R U . . .
H10C H 0.071645 0.342934 0.207626 0.052 Uiso 1 1 calc R U . . .
C11 C -0.18068(19) 0.4967(2) 0.19352(4) 0.0489(7) Uani 1 1 d . . . . .
H11A H -0.182008 0.532089 0.184328 0.073 Uiso 1 1 calc R U . . .
H11B H -0.212904 0.508935 0.202174 0.073 Uiso 1 1 calc R U . . .
H11C H -0.214197 0.427491 0.191236 0.073 Uiso 1 1 calc R U . . .
C12 C -0.07776(18) 0.52992(18) 0.19787(3) 0.0341(5) Uani 1 1 d . . . . .
C13 C -0.0233(3) 0.6361(2) 0.20076(5) 0.0900(15) Uani 1 1 d . . . . .
H13A H 0.042206 0.655389 0.204214 0.135 Uiso 1 1 calc R U . . .
H13B H -0.056194 0.652205 0.208813 0.135 Uiso 1 1 calc R U . . .
H13C H -0.020257 0.670305 0.191154 0.135 Uiso 1 1 calc R U . . .
C14 C -0.0793(3) 0.4694(3) 0.21169(4) 0.0766(12) Uani 1 1 d . . . . .
H14A H -0.112167 0.401174 0.208723 0.115 Uiso 1 1 calc R U . . .
H14B H -0.113649 0.478337 0.220363 0.115 Uiso 1 1 calc R U . . .
H14C H -0.012970 0.489845 0.214845 0.115 Uiso 1 1 calc R U . . .
Cr2 Cr 1.000000 1.000000 0.23726(2) 0.01665(13) Uani 1 3 d S T P . .
Cr3 Cr 1.000000 1.000000 0.31625(2) 0.01889(13) Uani 1 3 d S T P . .
P2 P 0.87501(4) 0.88997(4) 0.25666(2) 0.01864(12) Uani 1 1 d . . . . .
P3 P 0.87010(4) 0.97119(4) 0.29684(2) 0.02162(13) Uani 1 1 d . . . . .
O2 O 0.98226(10) 0.80690(10) 0.25592(2) 0.0219(3) Uani 1 1 d . . . . .
H2 H 0.924440 0.762667 0.256522 0.033 Uiso 1 1 calc R U . . .
O3 O 0.84496(10) 0.79531(10) 0.29776(2) 0.0264(3) Uani 1 1 d . . . . .
H3 H 0.791010 0.789225 0.295611 0.040 Uiso 1 1 calc R U . . .
O5 O 0.86205(11) 1.03016(11) 0.21743(2) 0.0297(4) Uani 1 1 d . . . . .
O6 O 1.17885(12) 1.05872(12) 0.33528(2) 0.0372(4) Uani 1 1 d . . . . .
O9 O 0.82601(11) 0.64824(11) 0.26031(2) 0.0293(4) Uani 1 1 d . . . . .
H9 H 0.814790 0.627416 0.269465 0.044 Uiso 1 1 calc R U . . .
O11 O 0.67151(10) 0.75026(11) 0.29078(2) 0.0287(4) Uani 1 1 d . . . . .
H11 H 0.655465 0.779481 0.284415 0.043 Uiso 1 1 calc R U . . .
O12 O 0.81450(12) 0.60814(11) 0.29127(2) 0.0319(4) Uani 1 1 d . . . . .
H12 H 0.829412 0.661937 0.295168 0.048 Uiso 1 1 calc R U . . .
C2 C 0.98707(14) 0.89509(14) 0.25694(2) 0.0184(4) Uani 1 1 d . . . . .
C3 C 0.91517(15) 0.89095(14) 0.29660(2) 0.0212(4) Uani 1 1 d . . . . .
C5 C 0.91425(15) 1.01773(15) 0.22488(2) 0.0217(4) Uani 1 1 d . . . . .
C6 C 1.10955(16) 1.03547(16) 0.32827(2) 0.0254(5) Uani 1 1 d . . . . .
C15 C 0.7654(2) 0.64060(19) 0.23519(3) 0.0464(7) Uani 1 1 d . . . . .
H15A H 0.782371 0.708179 0.236331 0.070 Uiso 1 1 calc R U . . .
H15B H 0.709439 0.607379 0.228308 0.070 Uiso 1 1 calc R U . . .
H15C H 0.820129 0.637556 0.230720 0.070 Uiso 1 1 calc R U . . .
C16 C 0.7240(3) 0.4904(2) 0.24982(4) 0.0660(10) Uani 1 1 d . . . . .
H16A H 0.781752 0.491939 0.245694 0.099 Uiso 1 1 calc R U . . .
H16B H 0.669263 0.452264 0.242897 0.099 Uiso 1 1 calc R U . . .
H16C H 0.709672 0.461117 0.260174 0.099 Uiso 1 1 calc R U . . .
C17 C 0.74126(16) 0.59239(16) 0.25089(3) 0.0300(5) Uani 1 1 d . . . . .
C18 C 0.6576(2) 0.5957(3) 0.25824(4) 0.0662(10) Uani 1 1 d . . . . .
H18A H 0.643272 0.563469 0.268361 0.099 Uiso 1 1 calc R U . . .
H18B H 0.600852 0.562686 0.251502 0.099 Uiso 1 1 calc R U . . .
H18C H 0.674140 0.662986 0.259628 0.099 Uiso 1 1 calc R U . . .
C19 C 0.8356(2) 0.47312(18) 0.29136(3) 0.0432(7) Uani 1 1 d . . . . .
H19A H 0.766429 0.432650 0.289256 0.065 Uiso 1 1 calc R U . . .
H19B H 0.858302 0.435891 0.297226 0.065 Uiso 1 1 calc R U . . .
H19C H 0.870771 0.494398 0.281515 0.065 Uiso 1 1 calc R U . . .
C20 C 0.95973(18) 0.62807(19) 0.30360(3) 0.0418(6) Uani 1 1 d . . . . .
H20A H 0.993380 0.648119 0.293607 0.063 Uiso 1 1 calc R U . . .
H20B H 0.985771 0.594501 0.309671 0.063 Uiso 1 1 calc R U . . .
H20C H 0.969051 0.685024 0.309315 0.063 Uiso 1 1 calc R U . . .
C21 C 0.85292(17) 0.56082(17) 0.30080(3) 0.0305(5) Uani 1 1 d . . . . .
C22 C 0.7975(2) 0.5315(2) 0.31601(3) 0.0497(7) Uani 1 1 d . . . . .
H22A H 0.807296 0.589225 0.321532 0.074 Uiso 1 1 calc R U . . .
H22B H 0.820845 0.496856 0.322441 0.074 Uiso 1 1 calc R U . . .
H22C H 0.728643 0.489420 0.313881 0.074 Uiso 1 1 calc R U . . .
C24 C 0.59603(16) 0.70271(16) 0.30235(3) 0.0294(5) Uani 1 1 d . . . . .
C23 C 0.5084(2) 0.6199(3) 0.29383(4) 0.0408(10) Uani 0.801(6) 1 d . . P A 1
H23A H 0.455365 0.585472 0.301211 0.061 Uiso 0.801(6) 1 calc R U P A 1
H23B H 0.526942 0.575067 0.289432 0.061 Uiso 0.801(6) 1 calc R U P A 1
H23C H 0.487494 0.646837 0.285475 0.061 Uiso 0.801(6) 1 calc R U P A 1
C25 C 0.6336(4) 0.6586(4) 0.31395(6) 0.0482(14) Uani 0.801(6) 1 d . . P A 1
H25A H 0.654365 0.618403 0.308464 0.072 Uiso 0.801(6) 1 calc R U P A 1
H25B H 0.582425 0.618772 0.321329 0.072 Uiso 0.801(6) 1 calc R U P A 1
H25C H 0.688537 0.709989 0.319564 0.072 Uiso 0.801(6) 1 calc R U P A 1
C26 C 0.5721(4) 0.7736(3) 0.30880(6) 0.0630(16) Uani 0.801(6) 1 d . . P A 1
H26A H 0.547541 0.797368 0.300503 0.094 Uiso 0.801(6) 1 calc R U P A 1
H26B H 0.630115 0.827659 0.313324 0.094 Uiso 0.801(6) 1 calc R U P A 1
H26C H 0.522709 0.742698 0.316861 0.094 Uiso 0.801(6) 1 calc R U P A 1
C23A C 0.5008(11) 0.6876(16) 0.29820(19) 0.063(5) Uani 0.199(6) 1 d . . P A 2
H23D H 0.508078 0.744881 0.292856 0.095 Uiso 0.199(6) 1 calc R U P A 2
H23E H 0.462382 0.676204 0.307640 0.095 Uiso 0.199(6) 1 calc R U P A 2
H23F H 0.468168 0.631497 0.291327 0.095 Uiso 0.199(6) 1 calc R U P A 2
C25A C 0.6052(18) 0.6273(17) 0.3093(3) 0.060(5) Uani 0.199(6) 1 d . . P A 2
H25D H 0.672359 0.651953 0.312478 0.091 Uiso 0.199(6) 1 calc R U P A 2
H25E H 0.586231 0.574661 0.301870 0.091 Uiso 0.199(6) 1 calc R U P A 2
H25F H 0.563360 0.603277 0.318493 0.091 Uiso 0.199(6) 1 calc R U P A 2
C26A C 0.6292(12) 0.7788(12) 0.3178(2) 0.056(4) Uani 0.199(6) 1 d . . P A 2
H26D H 0.581994 0.748508 0.326134 0.084 Uiso 0.199(6) 1 calc R U P A 2
H26E H 0.632040 0.838934 0.314621 0.084 Uiso 0.199(6) 1 calc R U P A 2
H26F H 0.692903 0.792744 0.321432 0.084 Uiso 0.199(6) 1 calc R U P A 2
O10 O 0.64589(10) 0.86294(11) 0.26837(2) 0.0266(3) Uani 1 1 d . . . . .
H10 H 0.701218 0.909778 0.266615 0.040 Uiso 1 1 calc R U . . .
C27 C 0.62132(16) 0.84502(18) 0.24040(3) 0.0314(5) Uani 1 1 d . . . . .
H27A H 0.683564 0.903200 0.238469 0.047 Uiso 1 1 calc R U . . .
H27B H 0.576200 0.836891 0.232066 0.047 Uiso 1 1 calc R U . . .
H27C H 0.630124 0.788711 0.240714 0.047 Uiso 1 1 calc R U . . .
C28 C 0.48658(16) 0.76381(17) 0.25942(3) 0.0309(5) Uani 1 1 d . . . . .
H28A H 0.496661 0.708264 0.259443 0.046 Uiso 1 1 calc R U . . .
H28B H 0.438792 0.754492 0.251490 0.046 Uiso 1 1 calc R U . . .
H28C H 0.463210 0.769911 0.269642 0.046 Uiso 1 1 calc R U . . .
C29 C 0.58107(15) 0.85471(15) 0.25586(2) 0.0234(4) Uani 1 1 d . . . . .
C30 C 0.56921(18) 0.94291(17) 0.25613(3) 0.0341(5) Uani 1 1 d . . . . .
H30A H 0.544319 0.947816 0.266276 0.051 Uiso 1 1 calc R U . . .
H30B H 0.523805 0.937097 0.247990 0.051 Uiso 1 1 calc R U . . .
H30C H 0.631827 1.000811 0.254281 0.051 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 P1 2.5276(7) 3_565 ?
Cr1 P1 2.5276(6) 2_665 ?
Cr1 P1 2.5274(6) . ?
Cr1 C1 2.315(2) 3_565 ?
Cr1 C1 2.315(2) 2_665 ?
Cr1 C1 2.315(2) . ?
Cr1 C4 1.867(2) 2_665 ?
Cr1 C4 1.867(2) . ?
Cr1 C4 1.867(2) 3_565 ?
P1 C1 1.759(2) 3_565 ?
P1 C1 1.760(2) . ?
O1 H1 0.8400 . ?
O1 C1 1.385(2) . ?
O4 C4 1.149(3) . ?
O7 H7 0.8400 . ?
O7 C12 1.443(3) . ?
O8 H8 0.8400 . ?
O8 C8 1.454(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C8 1.520(3) . ?
C8 C9 1.512(3) . ?
C8 C10 1.514(3) . ?
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 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C12 1.504(4) . ?
C12 C13 1.493(4) . ?
C12 C14 1.527(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
Cr2 P2 2.5247(6) 3_675 ?
Cr2 P2 2.5246(6) . ?
Cr2 P2 2.5247(6) 2_765 ?
Cr2 C2 2.322(2) 2_765 ?
Cr2 C2 2.322(2) 3_675 ?
Cr2 C2 2.322(2) . ?
Cr2 C5 1.868(2) 2_765 ?
Cr2 C5 1.869(2) . ?
Cr2 C5 1.868(2) 3_675 ?
Cr3 P3 2.5245(7) 3_675 ?
Cr3 P3 2.5243(7) . ?
Cr3 P3 2.5245(7) 2_765 ?
Cr3 C3 2.320(2) 2_765 ?
Cr3 C3 2.320(2) 3_675 ?
Cr3 C3 2.320(2) . ?
Cr3 C6 1.864(2) 3_675 ?
Cr3 C6 1.864(2) 2_765 ?
Cr3 C6 1.864(2) . ?
P2 C2 1.765(2) 3_675 ?
P2 C2 1.755(2) . ?
P3 C3 1.760(2) . ?
P3 C3 1.759(2) 3_675 ?
O2 H2 0.8400 . ?
O2 C2 1.378(2) . ?
O3 H3 0.8400 . ?
O3 C3 1.377(2) . ?
O5 C5 1.147(3) . ?
O6 C6 1.150(3) . ?
O9 H9 0.8400 . ?
O9 C17 1.444(3) . ?
O11 H11 0.8400 . ?
O11 C24 1.454(3) . ?
O12 H12 0.8400 . ?
O12 C21 1.446(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C17 1.509(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C17 1.516(4) . ?
C17 C18 1.506(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C21 1.523(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C21 1.517(3) . ?
C21 C22 1.519(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 C23 1.551(4) . ?
C24 C25 1.511(5) . ?
C24 C26 1.475(4) . ?
C24 C23A 1.463(15) . ?
C24 C25A 1.42(2) . ?
C24 C26A 1.697(16) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
O10 H10 0.8400 . ?
O10 C29 1.456(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 C29 1.520(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C29 1.516(3) . ?
C29 C30 1.516(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
P1 Cr1 P1 80.85(2) . 3_565 ?
P1 Cr1 P1 80.85(2) . 2_665 ?
P1 Cr1 P1 80.85(2) 3_565 2_665 ?
C1 Cr1 P1 42.33(5) 3_565 . ?
C1 Cr1 P1 42.33(5) 2_665 2_665 ?
C1 Cr1 P1 42.33(5) 3_565 3_565 ?
C1 Cr1 P1 42.33(5) . 2_665 ?
C1 Cr1 P1 42.33(5) . . ?
C1 Cr1 P1 91.73(5) 3_565 2_665 ?
C1 Cr1 P1 91.74(6) . 3_565 ?
C1 Cr1 P1 42.33(5) 2_665 3_565 ?
C1 Cr1 P1 91.74(5) 2_665 . ?
C1 Cr1 C1 72.80(8) . 2_665 ?
C1 Cr1 C1 72.80(8) 3_565 2_665 ?
C1 Cr1 C1 72.80(8) . 3_565 ?
C4 Cr1 P1 96.57(6) 2_665 . ?
C4 Cr1 P1 172.55(7) 2_665 2_665 ?
C4 Cr1 P1 91.86(7) 3_565 . ?
C4 Cr1 P1 172.56(7) . . ?
C4 Cr1 P1 91.86(7) 2_665 3_565 ?
C4 Cr1 P1 96.58(6) 3_565 2_665 ?
C4 Cr1 P1 96.58(6) . 3_565 ?
C4 Cr1 P1 172.55(7) 3_565 3_565 ?
C4 Cr1 P1 91.87(7) . 2_665 ?
C4 Cr1 C1 81.78(8) 2_665 3_565 ?
C4 Cr1 C1 137.28(8) 3_565 2_665 ?
C4 Cr1 C1 131.26(8) 3_565 3_565 ?
C4 Cr1 C1 137.28(8) 2_665 . ?
C4 Cr1 C1 131.27(8) . . ?
C4 Cr1 C1 81.78(8) . 2_665 ?
C4 Cr1 C1 131.26(8) 2_665 2_665 ?
C4 Cr1 C1 81.77(8) 3_565 . ?
C4 Cr1 C1 137.28(8) . 3_565 ?
C4 Cr1 C4 90.47(9) 2_665 3_565 ?
C4 Cr1 C4 90.47(9) 2_665 . ?
C4 Cr1 C4 90.47(9) 3_565 . ?
C1 P1 Cr1 62.37(7) 3_565 . ?
C1 P1 Cr1 62.36(7) . . ?
C1 P1 C1 102.65(12) 3_565 . ?
C1 O1 H1 109.5 . . ?
C12 O7 H7 109.5 . . ?
C8 O8 H8 109.5 . . ?
P1 C1 Cr1 75.31(7) . . ?
P1 C1 Cr1 75.31(7) 2_665 . ?
P1 C1 P1 137.34(12) . 2_665 ?
O1 C1 Cr1 128.79(14) . . ?
O1 C1 P1 110.96(14) . . ?
O1 C1 P1 111.49(14) . 2_665 ?
O4 C4 Cr1 178.8(2) . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
O8 C8 C7 108.1(2) . . ?
O8 C8 C9 108.4(2) . . ?
O8 C8 C10 106.65(19) . . ?
C9 C8 C7 111.7(2) . . ?
C9 C8 C10 111.3(2) . . ?
C10 C8 C7 110.5(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
O7 C12 C11 108.3(2) . . ?
O7 C12 C13 109.4(2) . . ?
O7 C12 C14 106.4(2) . . ?
C11 C12 C14 107.6(2) . . ?
C13 C12 C11 110.9(3) . . ?
C13 C12 C14 114.0(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P2 Cr2 P2 80.97(2) . 3_675 ?
P2 Cr2 P2 80.97(2) 3_675 2_765 ?
P2 Cr2 P2 80.97(2) . 2_765 ?
C2 Cr2 P2 42.46(5) 3_675 . ?
C2 Cr2 P2 42.19(5) 3_675 3_675 ?
C2 Cr2 P2 42.46(5) . 2_765 ?
C2 Cr2 P2 91.66(5) 2_765 . ?
C2 Cr2 P2 42.19(5) . . ?
C2 Cr2 P2 42.45(5) 2_765 3_675 ?
C2 Cr2 P2 91.66(5) 3_675 2_765 ?
C2 Cr2 P2 91.66(5) . 3_675 ?
C2 Cr2 P2 42.19(5) 2_765 2_765 ?
C2 Cr2 C2 72.55(8) . 2_765 ?
C2 Cr2 C2 72.55(8) . 3_675 ?
C2 Cr2 C2 72.55(8) 2_765 3_675 ?
C5 Cr2 P2 95.58(6) 3_675 3_675 ?
C5 Cr2 P2 92.46(6) 3_675 2_765 ?
C5 Cr2 P2 92.46(6) . 3_675 ?
C5 Cr2 P2 172.97(7) . 2_765 ?
C5 Cr2 P2 172.96(7) 2_765 3_675 ?
C5 Cr2 P2 95.58(6) 2_765 2_765 ?
C5 Cr2 P2 95.59(6) . . ?
C5 Cr2 P2 92.46(6) 2_765 . ?
C5 Cr2 P2 172.96(7) 3_675 . ?
C5 Cr2 C2 132.36(8) . 2_765 ?
C5 Cr2 C2 81.73(8) 2_765 . ?
C5 Cr2 C2 132.35(8) 2_765 3_675 ?
C5 Cr2 C2 136.05(8) 3_675 3_675 ?
C5 Cr2 C2 132.35(8) 3_675 . ?
C5 Cr2 C2 81.73(8) 3_675 2_765 ?
C5 Cr2 C2 81.74(8) . 3_675 ?
C5 Cr2 C2 136.05(8) 2_765 2_765 ?
C5 Cr2 C2 136.05(8) . . ?
C5 Cr2 C5 90.68(9) 2_765 3_675 ?
C5 Cr2 C5 90.67(9) 2_765 . ?
C5 Cr2 C5 90.67(9) 3_675 . ?
P3 Cr3 P3 80.93(2) . 3_675 ?
P3 Cr3 P3 80.93(2) 2_765 3_675 ?
P3 Cr3 P3 80.93(2) . 2_765 ?
C3 Cr3 P3 42.35(5) . . ?
C3 Cr3 P3 42.33(6) 3_675 . ?
C3 Cr3 P3 91.73(6) . 3_675 ?
C3 Cr3 P3 91.73(6) 3_675 2_765 ?
C3 Cr3 P3 42.35(5) 3_675 3_675 ?
C3 Cr3 P3 42.32(5) 2_765 3_675 ?
C3 Cr3 P3 91.73(6) 2_765 . ?
C3 Cr3 P3 42.32(5) . 2_765 ?
C3 Cr3 P3 42.35(5) 2_765 2_765 ?
C3 Cr3 C3 72.70(8) 2_765 3_675 ?
C3 Cr3 C3 72.70(8) 2_765 . ?
C3 Cr3 C3 72.70(8) . 3_675 ?
C6 Cr3 P3 170.81(7) 2_765 2_765 ?
C6 Cr3 P3 96.74(7) 3_675 . ?
C6 Cr3 P3 170.81(7) 3_675 3_675 ?
C6 Cr3 P3 89.93(7) . 3_675 ?
C6 Cr3 P3 96.75(7) . 2_765 ?
C6 Cr3 P3 89.93(7) 3_675 2_765 ?
C6 Cr3 P3 89.93(7) 2_765 . ?
C6 Cr3 P3 170.82(7) . . ?
C6 Cr3 P3 96.75(7) 2_765 3_675 ?
C6 Cr3 C3 129.34(9) 3_675 2_765 ?
C6 Cr3 C3 80.76(8) . 2_765 ?
C6 Cr3 C3 129.33(9) . 3_675 ?
C6 Cr3 C3 137.89(8) . . ?
C6 Cr3 C3 129.33(9) 2_765 . ?
C6 Cr3 C3 80.75(8) 3_675 . ?
C6 Cr3 C3 137.89(9) 2_765 2_765 ?
C6 Cr3 C3 137.89(9) 3_675 3_675 ?
C6 Cr3 C3 80.75(8) 2_765 3_675 ?
C6 Cr3 C6 92.12(9) . 2_765 ?
C6 Cr3 C6 92.13(9) 2_765 3_675 ?
C6 Cr3 C6 92.13(10) . 3_675 ?
C2 P2 Cr2 62.71(7) . . ?
C2 P2 Cr2 62.63(6) 3_675 . ?
C2 P2 C2 102.64(12) . 3_675 ?
C3 P3 Cr3 62.62(7) 3_675 . ?
C3 P3 Cr3 62.61(7) . . ?
C3 P3 C3 102.79(13) 3_675 . ?
C2 O2 H2 109.5 . . ?
C3 O3 H3 109.5 . . ?
C17 O9 H9 109.5 . . ?
C24 O11 H11 109.5 . . ?
C21 O12 H12 109.5 . . ?
P2 C2 Cr2 74.92(7) 2_765 . ?
P2 C2 Cr2 75.09(7) . . ?
P2 C2 P2 137.32(12) . 2_765 ?
O2 C2 Cr2 129.33(13) . . ?
O2 C2 P2 114.79(14) . . ?
O2 C2 P2 107.65(13) . 2_765 ?
P3 C3 Cr3 75.06(7) 2_765 . ?
P3 C3 Cr3 75.03(7) . . ?
P3 C3 P3 137.18(12) 2_765 . ?
O3 C3 Cr3 128.98(14) . . ?
O3 C3 P3 113.95(15) . . ?
O3 C3 P3 108.62(14) . 2_765 ?
O5 C5 Cr2 178.7(2) . . ?
O6 C6 Cr3 177.9(2) . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C15 H15A 109.5 . . ?
C17 C15 H15B 109.5 . . ?
C17 C15 H15C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
O9 C17 C15 105.40(18) . . ?
O9 C17 C16 108.1(2) . . ?
O9 C17 C18 108.6(2) . . ?
C15 C17 C16 111.0(2) . . ?
C18 C17 C15 111.3(2) . . ?
C18 C17 C16 112.1(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C19 H19A 109.5 . . ?
C21 C19 H19B 109.5 . . ?
C21 C19 H19C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
O12 C21 C19 104.52(19) . . ?
O12 C21 C20 110.00(19) . . ?
O12 C21 C22 108.4(2) . . ?
C20 C21 C19 111.1(2) . . ?
C20 C21 C22 111.1(2) . . ?
C22 C21 C19 111.5(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O11 C24 C23 106.5(2) . . ?
O11 C24 C25 106.0(3) . . ?
O11 C24 C26 108.8(2) . . ?
O11 C24 C23A 116.4(6) . . ?
O11 C24 C26A 106.3(6) . . ?
C25 C24 C23 108.3(3) . . ?
C26 C24 C23 111.3(3) . . ?
C26 C24 C25 115.3(3) . . ?
C23A C24 C26A 103.7(10) . . ?
C25A C24 O11 108.9(11) . . ?
C25A C24 C23A 120.3(13) . . ?
C25A C24 C26A 98.6(12) . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C23A H23D 109.5 . . ?
C24 C23A H23E 109.5 . . ?
C24 C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C24 C25A H25D 109.5 . . ?
C24 C25A H25E 109.5 . . ?
C24 C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C24 C26A H26D 109.5 . . ?
C24 C26A H26E 109.5 . . ?
C24 C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C29 O10 H10 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C27 H27A 109.5 . . ?
C29 C27 H27B 109.5 . . ?
C29 C27 H27C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
O10 C29 C27 109.75(17) . . ?
O10 C29 C28 105.14(17) . . ?
O10 C29 C30 108.69(17) . . ?
C28 C29 C27 110.46(18) . . ?
C30 C29 C27 111.41(19) . . ?
C30 C29 C28 111.19(19) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
Cr1 P1 C1 P1 -47.82(15) . . . 2_665 ?
Cr1 P1 C1 O1 126.37(15) . . . . ?
C1 P1 C1 Cr1 49.15(11) 3_565 . . . ?
C1 P1 C1 P1 1.3(3) 3_565 . . 2_665 ?
C1 P1 C1 O1 175.52(8) 3_565 . . . ?
Cr2 P2 C2 P2 46.70(15) . . . 2_765 ?
Cr2 P2 C2 O2 -126.83(16) . . . . ?
Cr3 P3 C3 P3 -47.06(15) . . . 2_765 ?
Cr3 P3 C3 O3 126.43(16) . . . . ?
C2 P2 C2 Cr2 -49.77(10) 3_675 . . . ?
C2 P2 C2 P2 -3.1(2) 3_675 . . 2_765 ?
C2 P2 C2 O2 -176.60(8) 3_675 . . . ?
C3 P3 C3 Cr3 49.56(11) 3_675 . . . ?
C3 P3 C3 P3 2.5(3) 3_675 . . 2_765 ?
C3 P3 C3 O3 175.99(8) 3_675 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_asa_wp3c3si3_cu_auto
_database_code_depnum_ccdc_archive 'CCDC 2234735'
loop_
_audit_author_name
_audit_author_address
'Michael Woerle'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2023-01-06 deposited with the CCDC.	2023-02-03 downloaded from the CCDC.
;
_audit_creation_date             2023-01-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(C54 H57 O6 P3 Si3 W)'
_chemical_formula_sum            'C162 H171 O18 P9 Si9 W3'
_chemical_formula_weight         3489.07
_chemical_melting_point          ?
_chemical_oxdiff_formula         WP3C30H30Si3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   11.26200(10)
_cell_length_b                   28.2147(2)
_cell_length_c                   34.1306(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10845.13(14)
_cell_formula_units_Z            2.666667
_cell_measurement_reflns_used    36030
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.7220
_cell_measurement_theta_min      3.1230
_shelx_estimated_absorpt_T_max   0.850
_shelx_estimated_absorpt_T_min   0.258
_exptl_absorpt_coefficient_mu    5.795
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.61a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4720
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.321
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.029
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            79808
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.421
_diffrn_reflns_theta_min         3.390
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -68.00   0.50    0.98    --  -49.62-154.00 -74.00  102
  2  ω   -116.00 -48.00   0.50    0.98    --  -49.62 -33.00 -57.00  136
  3  ω   -140.00 -88.00   0.50    3.94    --  -90.00-121.00  83.00  104
  4  ω    102.00 176.00   0.50    3.94    --  111.50  90.00 -84.00  148
  5  ω     78.00 161.00   0.50    3.94    --  111.50 154.00 -35.00  166
  6  ω    142.00 167.00   0.50    3.94    --  111.50  33.00 100.00   50
  7  ω    -33.00  13.00   0.50    0.98    --  -49.62  57.00 120.00   92
  8  ω    -23.00  24.00   0.50    0.98    --   49.62 -19.00 150.00   94
  9  ω     41.00  66.00   0.50    3.94    --  111.50 -61.00 150.00   50
 10  ω     42.00  69.00   0.50    3.94    --  111.50 -61.00 -60.00   54
 11  ω     42.00 104.00   0.50    3.94    --  111.50 -95.00 -30.00  124
 12  ω     61.00  91.00   0.50    3.94    --  111.50 -95.00-120.00   60
 13  ω    103.00 129.00   0.50    3.94    --  111.50  45.00-120.00   52
 14  ω     62.00  96.00   0.50    3.94    --  111.50 -95.00 -60.00   68
 15  ω     91.00 175.00   0.50    3.94    --  111.50  77.00  60.00  168
 16  ω     63.00 111.00   0.50    3.94    --  111.50-125.00 -60.00   96
 17  ω     46.00  74.00   0.50    3.94    --  111.50 -77.00-180.00   56
 18  ω     42.00  67.00   0.50    3.94    --  111.50 -77.00  30.00   50
 19  ω     76.00 104.00   0.50    3.94    --  111.50 -77.00  30.00   56
 20  ω     45.00  70.00   0.50    3.94    --  111.50 -61.00-150.00   50
 21  ω     41.00  66.00   0.50    3.94    --  111.50 -61.00   0.00   50
 22  ω     92.00 166.00   0.50    3.94    --  111.50  77.00 150.00  148
 23  ω     46.00  71.00   0.50    3.94    --  111.50 -61.00  90.00   50
 24  ω     42.00  68.00   0.50    3.94    --  111.50 -95.00 120.00   52
 25  ω     44.00  71.00   0.50    3.94    --  111.50 -61.00 -30.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-S'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0783871000
_diffrn_orient_matrix_UB_12      0.0390816000
_diffrn_orient_matrix_UB_13      0.0180037000
_diffrn_orient_matrix_UB_21      0.1110353000
_diffrn_orient_matrix_UB_22      0.0307441000
_diffrn_orient_matrix_UB_23      0.0069821000
_diffrn_orient_matrix_UB_31      -0.0156609000
_diffrn_orient_matrix_UB_32      0.0225001000
_diffrn_orient_matrix_UB_33      -0.0408107000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10539
_reflns_number_total             11757
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.61a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.61a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.61a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.059
_refine_diff_density_min         -0.972
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         11757
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0289
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0381P)²+10.3757P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0766
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30),
  C31(H31), C32(H32), C33(H33), C34(H34), C40(H40), C41(H41), C42(H42),
 C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50)
2.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C36(H36A,H36B,
 H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C52(H52A,H52B,H52C), C53(H53A,
 H53B,H53C), C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.43015(2) 0.59865(2) 0.61519(2) 0.01465(4) Uani 1 1 d . . . . .
P1 P 0.57500(5) 0.59910(2) 0.67558(2) 0.01671(12) Uani 1 1 d . . . . .
P2 P 0.56910(5) 0.67098(2) 0.59904(2) 0.01670(11) Uani 1 1 d . . . . .
P3 P 0.61768(5) 0.55624(2) 0.58678(2) 0.01724(11) Uani 1 1 d . . . . .
Si1 Si 0.58068(5) 0.74129(2) 0.68311(2) 0.01663(12) Uani 1 1 d . . . . .
Si2 Si 0.70517(6) 0.62179(2) 0.50345(2) 0.01610(12) Uani 1 1 d . . . . .
Si3 Si 0.69920(6) 0.47894(2) 0.67103(2) 0.01701(12) Uani 1 1 d . . . . .
O1 O 0.52070(15) 0.68783(6) 0.67368(5) 0.0190(3) Uani 1 1 d . . . . .
O2 O 0.58876(15) 0.62263(6) 0.53442(5) 0.0191(3) Uani 1 1 d . . . . .
O3 O 0.58518(15) 0.51058(6) 0.65274(5) 0.0192(3) Uani 1 1 d . . . . .
O4 O 0.2933(2) 0.50915(8) 0.64654(6) 0.0363(5) Uani 1 1 d . . . . .
O5 O 0.21653(18) 0.65825(8) 0.64851(6) 0.0343(4) Uani 1 1 d . . . . .
O6 O 0.3027(2) 0.59065(8) 0.53364(6) 0.0352(5) Uani 1 1 d . . . . .
C1 C 0.5574(2) 0.65216(8) 0.64865(7) 0.0159(4) Uani 1 1 d . . . . .
C2 C 0.5943(2) 0.61659(9) 0.57488(6) 0.0173(4) Uani 1 1 d . . . . .
C3 C 0.5940(2) 0.55651(8) 0.63791(7) 0.0164(4) Uani 1 1 d . . . . .
C4 C 0.3430(2) 0.54133(9) 0.63466(7) 0.0237(5) Uani 1 1 d . . . . .
C5 C 0.2948(2) 0.63721(9) 0.63658(7) 0.0227(5) Uani 1 1 d . . . . .
C6 C 0.3467(2) 0.59367(9) 0.56358(7) 0.0227(5) Uani 1 1 d . . . . .
C7 C 0.7357(2) 0.68458(9) 0.48941(7) 0.0238(5) Uani 1 1 d . . . . .
C8 C 0.6505(3) 0.71995(10) 0.49447(9) 0.0366(7) Uani 1 1 d . . . . .
H8 H 0.577706 0.712539 0.507114 0.044 Uiso 1 1 calc R U . . .
C9 C 0.6706(5) 0.76596(13) 0.48126(11) 0.0560(10) Uani 1 1 d . . . . .
H9 H 0.611943 0.789743 0.484901 0.067 Uiso 1 1 calc R U . . .
C10 C 0.7766(5) 0.77682(13) 0.46280(11) 0.0580(12) Uani 1 1 d . . . . .
H10 H 0.790561 0.808176 0.453775 0.070 Uiso 1 1 calc R U . . .
C11 C 0.8622(4) 0.74233(14) 0.45740(10) 0.0498(10) Uani 1 1 d . . . . .
H11 H 0.934763 0.749917 0.444637 0.060 Uiso 1 1 calc R U . . .
C12 C 0.8419(3) 0.69678(11) 0.47064(8) 0.0338(6) Uani 1 1 d . . . . .
H12 H 0.901184 0.673249 0.466933 0.041 Uiso 1 1 calc R U . . .
C13 C 0.8389(2) 0.59676(9) 0.52878(7) 0.0211(5) Uani 1 1 d . . . . .
C14 C 0.8692(2) 0.54848(10) 0.52855(8) 0.0275(5) Uani 1 1 d . . . . .
H14 H 0.822134 0.526906 0.513865 0.033 Uiso 1 1 calc R U . . .
C15 C 0.9663(3) 0.53162(12) 0.54931(9) 0.0351(6) Uani 1 1 d . . . . .
H15 H 0.985749 0.498863 0.548469 0.042 Uiso 1 1 calc R U . . .
C16 C 1.0349(3) 0.56243(13) 0.57119(9) 0.0395(7) Uani 1 1 d . . . . .
H16 H 1.100687 0.550843 0.585750 0.047 Uiso 1 1 calc R U . . .
C17 C 1.0074(3) 0.61009(13) 0.57182(10) 0.0416(7) Uani 1 1 d . . . . .
H17 H 1.055160 0.631325 0.586603 0.050 Uiso 1 1 calc R U . . .
C18 C 0.9107(3) 0.62728(11) 0.55104(8) 0.0315(6) Uani 1 1 d . . . . .
H18 H 0.892694 0.660158 0.551880 0.038 Uiso 1 1 calc R U . . .
C19 C 0.6496(2) 0.58740(9) 0.45976(7) 0.0211(5) Uani 1 1 d . . . . .
C20 C 0.5583(2) 0.61846(11) 0.43812(8) 0.0283(6) Uani 1 1 d . . . . .
H20A H 0.493756 0.626852 0.456077 0.042 Uiso 1 1 calc R U . . .
H20B H 0.526002 0.600880 0.415773 0.042 Uiso 1 1 calc R U . . .
H20C H 0.597108 0.647411 0.428751 0.042 Uiso 1 1 calc R U . . .
C21 C 0.7530(3) 0.57703(11) 0.43189(8) 0.0315(6) Uani 1 1 d . . . . .
H21A H 0.790449 0.606898 0.424007 0.047 Uiso 1 1 calc R U . . .
H21B H 0.723152 0.560542 0.408615 0.047 Uiso 1 1 calc R U . . .
H21C H 0.811548 0.557015 0.445211 0.047 Uiso 1 1 calc R U . . .
C22 C 0.5884(3) 0.54098(10) 0.47205(8) 0.0290(6) Uani 1 1 d . . . . .
H22A H 0.645161 0.520897 0.486122 0.043 Uiso 1 1 calc R U . . .
H22B H 0.560057 0.524273 0.448676 0.043 Uiso 1 1 calc R U . . .
H22C H 0.520948 0.548195 0.489185 0.043 Uiso 1 1 calc R U . . .
C23 C 0.7753(2) 0.44814(9) 0.62941(7) 0.0205(5) Uani 1 1 d . . . . .
C24 C 0.7188(2) 0.44234(9) 0.59316(7) 0.0237(5) Uani 1 1 d . . . . .
H24 H 0.640677 0.454284 0.589678 0.028 Uiso 1 1 calc R U . . .
C25 C 0.7749(3) 0.41944(10) 0.56217(8) 0.0333(6) Uani 1 1 d . . . . .
H25 H 0.735423 0.416174 0.537726 0.040 Uiso 1 1 calc R U . . .
C26 C 0.8881(3) 0.40146(11) 0.56697(9) 0.0397(8) Uani 1 1 d . . . . .
H26 H 0.926767 0.386137 0.545720 0.048 Uiso 1 1 calc R U . . .
C27 C 0.9452(3) 0.40576(12) 0.60276(10) 0.0387(7) Uani 1 1 d . . . . .
H27 H 1.022248 0.392748 0.606296 0.046 Uiso 1 1 calc R U . . .
C28 C 0.8892(3) 0.42920(11) 0.63347(8) 0.0293(6) Uani 1 1 d . . . . .
H28 H 0.929389 0.432398 0.657802 0.035 Uiso 1 1 calc R U . . .
C29 C 0.8047(2) 0.52193(9) 0.69382(7) 0.0252(5) Uani 1 1 d . . . . .
C30 C 0.8942(4) 0.54110(14) 0.67093(10) 0.0486(9) Uani 1 1 d . . . . .
H30 H 0.906393 0.529307 0.645172 0.058 Uiso 1 1 calc R U . . .
C31 C 0.9667(5) 0.57726(18) 0.68491(13) 0.0720(15) Uani 1 1 d . . . . .
H31 H 1.027658 0.589865 0.668741 0.086 Uiso 1 1 calc R U . . .
C32 C 0.9501(4) 0.59480(14) 0.72214(13) 0.0621(13) Uani 1 1 d . . . . .
H32 H 1.000169 0.619271 0.731793 0.075 Uiso 1 1 calc R U . . .
C33 C 0.8616(4) 0.57694(13) 0.74520(11) 0.0485(9) Uani 1 1 d . . . . .
H33 H 0.849566 0.589260 0.770797 0.058 Uiso 1 1 calc R U . . .
C34 C 0.7894(3) 0.54099(11) 0.73138(9) 0.0352(6) Uani 1 1 d . . . . .
H34 H 0.728094 0.528957 0.747709 0.042 Uiso 1 1 calc R U . . .
C35 C 0.6237(2) 0.43457(9) 0.70401(7) 0.0230(5) Uani 1 1 d . . . . .
C36 C 0.5426(4) 0.40376(14) 0.67847(11) 0.0505(10) Uani 1 1 d . . . . .
H36A H 0.481922 0.423706 0.666174 0.076 Uiso 1 1 calc R U . . .
H36B H 0.504160 0.379667 0.694798 0.076 Uiso 1 1 calc R U . . .
H36C H 0.590001 0.388198 0.658103 0.076 Uiso 1 1 calc R U . . .
C37 C 0.5472(4) 0.45771(12) 0.73568(11) 0.0464(9) Uani 1 1 d . . . . .
H37A H 0.598123 0.475324 0.753837 0.070 Uiso 1 1 calc R U . . .
H37B H 0.503807 0.433143 0.750083 0.070 Uiso 1 1 calc R U . . .
H37C H 0.490467 0.479501 0.723428 0.070 Uiso 1 1 calc R U . . .
C38 C 0.7172(3) 0.40309(13) 0.72301(10) 0.0437(8) Uani 1 1 d . . . . .
H38A H 0.764935 0.387793 0.702597 0.066 Uiso 1 1 calc R U . . .
H38B H 0.678074 0.378789 0.738952 0.066 Uiso 1 1 calc R U . . .
H38C H 0.768839 0.422421 0.739711 0.066 Uiso 1 1 calc R U . . .
C39 C 0.7116(2) 0.75088(9) 0.65019(7) 0.0223(5) Uani 1 1 d . . . . .
C40 C 0.7165(3) 0.79026(10) 0.62561(9) 0.0358(7) Uani 1 1 d . . . . .
H40 H 0.652686 0.812300 0.625637 0.043 Uiso 1 1 calc R U . . .
C41 C 0.8132(4) 0.79787(13) 0.60099(12) 0.0521(10) Uani 1 1 d . . . . .
H41 H 0.815068 0.825105 0.584643 0.063 Uiso 1 1 calc R U . . .
C42 C 0.9064(3) 0.76619(13) 0.60017(11) 0.0446(8) Uani 1 1 d . . . . .
H42 H 0.971256 0.771102 0.582858 0.054 Uiso 1 1 calc R U . . .
C43 C 0.9046(3) 0.72738(12) 0.62461(9) 0.0348(6) Uani 1 1 d . . . . .
H43 H 0.969653 0.705919 0.624728 0.042 Uiso 1 1 calc R U . . .
C44 C 0.8082(2) 0.71952(10) 0.64908(8) 0.0273(5) Uani 1 1 d . . . . .
H44 H 0.807625 0.692287 0.665447 0.033 Uiso 1 1 calc R U . . .
C45 C 0.4573(2) 0.78355(9) 0.67155(7) 0.0204(5) Uani 1 1 d . . . . .
C46 C 0.3622(3) 0.76829(10) 0.64875(8) 0.0293(6) Uani 1 1 d . . . . .
H46 H 0.362422 0.736807 0.638879 0.035 Uiso 1 1 calc R U . . .
C47 C 0.2671(3) 0.79782(12) 0.64001(9) 0.0361(7) Uani 1 1 d . . . . .
H47 H 0.203419 0.786370 0.624376 0.043 Uiso 1 1 calc R U . . .
C48 C 0.2647(3) 0.84360(10) 0.65393(8) 0.0304(6) Uani 1 1 d . . . . .
H48 H 0.199302 0.863702 0.648212 0.036 Uiso 1 1 calc R U . . .
C49 C 0.3584(3) 0.86006(10) 0.67630(8) 0.0304(6) Uani 1 1 d . . . . .
H49 H 0.357921 0.891767 0.685673 0.036 Uiso 1 1 calc R U . . .
C50 C 0.4529(3) 0.83044(10) 0.68510(8) 0.0265(5) Uani 1 1 d . . . . .
H50 H 0.516273 0.842201 0.700684 0.032 Uiso 1 1 calc R U . . .
C51 C 0.6248(2) 0.74049(9) 0.73664(7) 0.0203(5) Uani 1 1 d . . . . .
C52 C 0.5141(3) 0.73845(13) 0.76266(8) 0.0359(7) Uani 1 1 d . . . . .
H52A H 0.466258 0.767049 0.758547 0.054 Uiso 1 1 calc R U . . .
H52B H 0.538088 0.736585 0.790210 0.054 Uiso 1 1 calc R U . . .
H52C H 0.466982 0.710423 0.755855 0.054 Uiso 1 1 calc R U . . .
C53 C 0.6965(3) 0.78510(10) 0.74666(8) 0.0303(6) Uani 1 1 d . . . . .
H53A H 0.762483 0.788406 0.728151 0.046 Uiso 1 1 calc R U . . .
H53B H 0.727841 0.782404 0.773353 0.046 Uiso 1 1 calc R U . . .
H53C H 0.644901 0.812991 0.744890 0.046 Uiso 1 1 calc R U . . .
C54 C 0.7008(2) 0.69638(10) 0.74498(7) 0.0249(5) Uani 1 1 d . . . . .
H54A H 0.655169 0.667817 0.738605 0.037 Uiso 1 1 calc R U . . .
H54B H 0.722744 0.695802 0.772755 0.037 Uiso 1 1 calc R U . . .
H54C H 0.772795 0.697392 0.728891 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
W1 P1 2.6286(6) . ?
W1 P2 2.6302(6) . ?
W1 P3 2.6139(6) . ?
W1 C1 2.374(2) . ?
W1 C2 2.360(2) . ?
W1 C3 2.328(2) . ?
W1 C4 2.005(3) . ?
W1 C5 2.010(3) . ?
W1 C6 2.001(2) . ?
P1 C1 1.768(2) . ?
P1 C3 1.773(2) . ?
P2 C1 1.779(2) . ?
P2 C2 1.765(2) . ?
P3 C2 1.770(2) . ?
P3 C3 1.765(2) . ?
Si1 O1 1.6838(18) . ?
Si1 C39 1.873(3) . ?
Si1 C45 1.873(3) . ?
Si1 C51 1.893(2) . ?
Si2 O2 1.6842(17) . ?
Si2 C7 1.867(3) . ?
Si2 C13 1.875(3) . ?
Si2 C19 1.886(2) . ?
Si3 O3 1.6838(18) . ?
Si3 C23 1.873(3) . ?
Si3 C29 1.868(3) . ?
Si3 C35 1.886(3) . ?
O1 C1 1.383(3) . ?
O2 C2 1.393(3) . ?
O3 C3 1.395(3) . ?
O4 C4 1.140(3) . ?
O5 C5 1.138(3) . ?
O6 C6 1.139(3) . ?
C7 C8 1.395(4) . ?
C7 C12 1.399(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.404(4) . ?
C13 C18 1.404(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.540(4) . ?
C19 C21 1.531(4) . ?
C19 C22 1.539(4) . ?
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 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.401(4) . ?
C23 C28 1.396(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.381(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.391(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(4) . ?
C29 C34 1.401(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.391(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.376(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.367(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.383(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.533(4) . ?
C35 C37 1.529(4) . ?
C35 C38 1.523(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.393(4) . ?
C39 C44 1.403(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.393(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.378(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.377(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.388(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.392(4) . ?
C45 C50 1.402(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.390(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.376(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.382(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.387(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.532(4) . ?
C51 C53 1.534(4) . ?
C51 C54 1.537(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 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
P1 W1 P2 77.947(18) . . ?
P3 W1 P1 77.976(18) . . ?
P3 W1 P2 78.271(19) . . ?
C1 W1 P1 40.99(6) . . ?
C1 W1 P2 41.25(6) . . ?
C1 W1 P3 88.95(6) . . ?
C2 W1 P1 88.26(6) . . ?
C2 W1 P2 40.98(6) . . ?
C2 W1 P3 41.30(6) . . ?
C2 W1 C1 70.79(8) . . ?
C3 W1 P1 41.36(6) . . ?
C3 W1 P2 89.69(6) . . ?
C3 W1 P3 41.36(6) . . ?
C3 W1 C1 71.71(8) . . ?
C3 W1 C2 71.50(8) . . ?
C4 W1 P1 92.75(7) . . ?
C4 W1 P2 170.59(8) . . ?
C4 W1 P3 98.60(8) . . ?
C4 W1 C1 130.46(9) . . ?
C4 W1 C2 138.59(10) . . ?
C4 W1 C3 82.28(10) . . ?
C4 W1 C5 86.84(11) . . ?
C5 W1 P1 100.55(7) . . ?
C5 W1 P2 96.15(8) . . ?
C5 W1 P3 174.41(8) . . ?
C5 W1 C1 86.49(9) . . ?
C5 W1 C2 133.62(10) . . ?
C5 W1 C3 139.15(9) . . ?
C6 W1 P1 169.06(8) . . ?
C6 W1 P2 98.59(8) . . ?
C6 W1 P3 91.18(8) . . ?
C6 W1 C1 138.70(9) . . ?
C6 W1 C2 82.52(9) . . ?
C6 W1 C3 129.01(9) . . ?
C6 W1 C4 90.30(10) . . ?
C6 W1 C5 90.10(10) . . ?
C1 P1 W1 61.77(7) . . ?
C1 P1 C3 102.15(11) . . ?
C3 P1 W1 60.18(7) . . ?
C1 P2 W1 61.64(7) . . ?
C2 P2 W1 61.25(8) . . ?
C2 P2 C1 101.36(11) . . ?
C2 P3 W1 61.63(8) . . ?
C3 P3 W1 60.59(8) . . ?
C3 P3 C2 101.54(11) . . ?
O1 Si1 C39 109.29(10) . . ?
O1 Si1 C45 103.44(10) . . ?
O1 Si1 C51 106.21(10) . . ?
C39 Si1 C51 111.96(11) . . ?
C45 Si1 C39 111.43(11) . . ?
C45 Si1 C51 113.93(11) . . ?
O2 Si2 C7 106.93(11) . . ?
O2 Si2 C13 109.96(10) . . ?
O2 Si2 C19 104.21(10) . . ?
C7 Si2 C13 109.14(12) . . ?
C7 Si2 C19 110.25(11) . . ?
C13 Si2 C19 115.93(12) . . ?
O3 Si3 C23 108.30(10) . . ?
O3 Si3 C29 107.16(10) . . ?
O3 Si3 C35 103.26(10) . . ?
C23 Si3 C35 110.56(11) . . ?
C29 Si3 C23 109.02(12) . . ?
C29 Si3 C35 117.99(12) . . ?
C1 O1 Si1 130.53(15) . . ?
C2 O2 Si2 125.83(15) . . ?
C3 O3 Si3 124.98(15) . . ?
P1 C1 W1 77.25(8) . . ?
P1 C1 P2 137.67(14) . . ?
P2 C1 W1 77.10(8) . . ?
O1 C1 W1 125.39(15) . . ?
O1 C1 P1 109.17(16) . . ?
O1 C1 P2 113.12(16) . . ?
P2 C2 W1 77.76(9) . . ?
P2 C2 P3 138.86(14) . . ?
P3 C2 W1 77.07(8) . . ?
O2 C2 W1 124.67(16) . . ?
O2 C2 P2 110.46(16) . . ?
O2 C2 P3 110.59(16) . . ?
P1 C3 W1 78.46(9) . . ?
P3 C3 W1 78.05(8) . . ?
P3 C3 P1 137.56(14) . . ?
O3 C3 W1 122.64(15) . . ?
O3 C3 P1 110.97(16) . . ?
O3 C3 P3 111.45(16) . . ?
O4 C4 W1 178.5(2) . . ?
O5 C5 W1 178.5(2) . . ?
O6 C6 W1 177.8(2) . . ?
C8 C7 Si2 121.3(2) . . ?
C8 C7 C12 117.9(3) . . ?
C12 C7 Si2 120.5(2) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.0(3) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(4) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.7(3) . . ?
C12 C11 H11 120.2 . . ?
C7 C12 H12 119.3 . . ?
C11 C12 C7 121.3(3) . . ?
C11 C12 H12 119.3 . . ?
C14 C13 Si2 123.9(2) . . ?
C18 C13 Si2 118.7(2) . . ?
C18 C13 C14 117.3(2) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.4(3) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.1(3) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.7(3) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.6(3) . . ?
C18 C17 H17 119.7 . . ?
C13 C18 H18 119.5 . . ?
C17 C18 C13 120.9(3) . . ?
C17 C18 H18 119.5 . . ?
C20 C19 Si2 107.93(18) . . ?
C21 C19 Si2 109.72(18) . . ?
C21 C19 C20 108.6(2) . . ?
C21 C19 C22 110.3(2) . . ?
C22 C19 Si2 111.77(17) . . ?
C22 C19 C20 108.4(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 Si3 121.06(19) . . ?
C28 C23 Si3 121.5(2) . . ?
C28 C23 C24 117.4(2) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.3(3) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0(3) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0(3) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.7(3) . . ?
C28 C27 H27 120.1 . . ?
C23 C28 H28 119.2 . . ?
C27 C28 C23 121.6(3) . . ?
C27 C28 H28 119.2 . . ?
C30 C29 Si3 118.8(2) . . ?
C30 C29 C34 117.1(3) . . ?
C34 C29 Si3 123.5(2) . . ?
C29 C30 H30 119.3 . . ?
C29 C30 C31 121.3(4) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.1(4) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.8(3) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.2(3) . . ?
C34 C33 H33 119.9 . . ?
C29 C34 H34 119.3 . . ?
C33 C34 C29 121.4(3) . . ?
C33 C34 H34 119.3 . . ?
C36 C35 Si3 107.80(18) . . ?
C37 C35 Si3 113.12(19) . . ?
C37 C35 C36 108.0(3) . . ?
C38 C35 Si3 109.23(19) . . ?
C38 C35 C36 108.9(3) . . ?
C38 C35 C37 109.7(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 Si1 120.5(2) . . ?
C40 C39 C44 117.1(2) . . ?
C44 C39 Si1 122.4(2) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 C39 121.1(3) . . ?
C41 C40 H40 119.4 . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.5(3) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 120.2 . . ?
C43 C42 C41 119.5(3) . . ?
C43 C42 H42 120.2 . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.2(3) . . ?
C44 C43 H43 119.9 . . ?
C39 C44 H44 119.2 . . ?
C43 C44 C39 121.5(3) . . ?
C43 C44 H44 119.2 . . ?
C46 C45 Si1 119.4(2) . . ?
C46 C45 C50 116.7(2) . . ?
C50 C45 Si1 123.9(2) . . ?
C45 C46 H46 119.1 . . ?
C47 C46 C45 121.9(3) . . ?
C47 C46 H46 119.1 . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.2(3) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 120.3 . . ?
C47 C48 C49 119.4(3) . . ?
C49 C48 H48 120.3 . . ?
C48 C49 H49 119.9 . . ?
C48 C49 C50 120.2(3) . . ?
C50 C49 H49 119.9 . . ?
C45 C50 H50 119.2 . . ?
C49 C50 C45 121.6(3) . . ?
C49 C50 H50 119.2 . . ?
C52 C51 Si1 110.23(17) . . ?
C52 C51 C53 109.3(2) . . ?
C52 C51 C54 108.4(2) . . ?
C53 C51 Si1 110.10(18) . . ?
C53 C51 C54 109.3(2) . . ?
C54 C51 Si1 109.54(16) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 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
W1 P1 C1 P2 -53.97(17) . . . . ?
W1 P1 C1 O1 123.37(17) . . . . ?
W1 P1 C3 P3 57.55(17) . . . . ?
W1 P1 C3 O3 -120.75(17) . . . . ?
W1 P2 C1 P1 54.01(17) . . . . ?
W1 P2 C1 O1 -123.25(17) . . . . ?
W1 P2 C2 P3 -53.40(19) . . . . ?
W1 P2 C2 O2 122.70(18) . . . . ?
W1 P3 C2 P2 53.61(19) . . . . ?
W1 P3 C2 O2 -122.49(18) . . . . ?
W1 P3 C3 P1 -57.68(17) . . . . ?
W1 P3 C3 O3 120.61(17) . . . . ?
Si1 O1 C1 W1 -148.34(13) . . . . ?
Si1 O1 C1 P1 123.94(16) . . . . ?
Si1 O1 C1 P2 -58.0(2) . . . . ?
Si1 C39 C40 C41 180.0(3) . . . . ?
Si1 C39 C44 C43 -179.7(2) . . . . ?
Si1 C45 C46 C47 178.5(2) . . . . ?
Si1 C45 C50 C49 -178.8(2) . . . . ?
Si2 O2 C2 W1 -163.66(11) . . . . ?
Si2 O2 C2 P2 107.32(17) . . . . ?
Si2 O2 C2 P3 -75.4(2) . . . . ?
Si2 C7 C8 C9 -175.2(3) . . . . ?
Si2 C7 C12 C11 175.1(2) . . . . ?
Si2 C13 C14 C15 -177.0(2) . . . . ?
Si2 C13 C18 C17 177.0(2) . . . . ?
Si3 O3 C3 W1 -177.79(10) . . . . ?
Si3 O3 C3 P1 -88.30(19) . . . . ?
Si3 O3 C3 P3 92.94(18) . . . . ?
Si3 C23 C24 C25 -179.9(2) . . . . ?
Si3 C23 C28 C27 179.1(2) . . . . ?
Si3 C29 C30 C31 172.5(4) . . . . ?
Si3 C29 C34 C33 -172.0(2) . . . . ?
O1 Si1 C39 C40 123.4(2) . . . . ?
O1 Si1 C39 C44 -56.9(2) . . . . ?
O1 Si1 C45 C46 -17.7(2) . . . . ?
O1 Si1 C45 C50 161.2(2) . . . . ?
O1 Si1 C51 C52 -67.4(2) . . . . ?
O1 Si1 C51 C53 171.97(17) . . . . ?
O1 Si1 C51 C54 51.75(19) . . . . ?
O2 Si2 C7 C8 -18.5(2) . . . . ?
O2 Si2 C7 C12 166.4(2) . . . . ?
O2 Si2 C13 C14 91.2(2) . . . . ?
O2 Si2 C13 C18 -85.5(2) . . . . ?
O2 Si2 C19 C20 70.85(18) . . . . ?
O2 Si2 C19 C21 -171.01(18) . . . . ?
O2 Si2 C19 C22 -48.3(2) . . . . ?
O3 Si3 C23 C24 -17.9(2) . . . . ?
O3 Si3 C23 C28 163.5(2) . . . . ?
O3 Si3 C29 C30 -89.8(3) . . . . ?
O3 Si3 C29 C34 81.2(2) . . . . ?
O3 Si3 C35 C36 62.1(2) . . . . ?
O3 Si3 C35 C37 -57.2(2) . . . . ?
O3 Si3 C35 C38 -179.8(2) . . . . ?
C1 P1 C3 W1 -47.07(9) . . . . ?
C1 P1 C3 P3 10.5(2) . . . . ?
C1 P1 C3 O3 -167.82(16) . . . . ?
C1 P2 C2 W1 48.49(9) . . . . ?
C1 P2 C2 P3 -4.9(2) . . . . ?
C1 P2 C2 O2 171.19(16) . . . . ?
C2 P2 C1 W1 -48.25(9) . . . . ?
C2 P2 C1 P1 5.8(2) . . . . ?
C2 P2 C1 O1 -171.50(16) . . . . ?
C2 P3 C3 W1 47.79(10) . . . . ?
C2 P3 C3 P1 -9.9(2) . . . . ?
C2 P3 C3 O3 168.40(16) . . . . ?
C3 P1 C1 W1 46.14(9) . . . . ?
C3 P1 C1 P2 -7.8(2) . . . . ?
C3 P1 C1 O1 169.50(15) . . . . ?
C3 P3 C2 W1 -47.17(9) . . . . ?
C3 P3 C2 P2 6.4(2) . . . . ?
C3 P3 C2 O2 -169.66(16) . . . . ?
C7 Si2 O2 C2 -104.3(2) . . . . ?
C7 Si2 C13 C14 -151.8(2) . . . . ?
C7 Si2 C13 C18 31.5(2) . . . . ?
C7 Si2 C19 C20 -43.6(2) . . . . ?
C7 Si2 C19 C21 74.6(2) . . . . ?
C7 Si2 C19 C22 -162.70(19) . . . . ?
C7 C8 C9 C10 0.1(5) . . . . ?
C8 C7 C12 C11 -0.1(4) . . . . ?
C8 C9 C10 C11 0.0(6) . . . . ?
C9 C10 C11 C12 -0.2(6) . . . . ?
C10 C11 C12 C7 0.2(5) . . . . ?
C12 C7 C8 C9 0.0(4) . . . . ?
C13 Si2 O2 C2 14.0(2) . . . . ?
C13 Si2 C7 C8 -137.4(2) . . . . ?
C13 Si2 C7 C12 47.5(2) . . . . ?
C13 Si2 C19 C20 -168.18(16) . . . . ?
C13 Si2 C19 C21 -50.0(2) . . . . ?
C13 Si2 C19 C22 72.7(2) . . . . ?
C13 C14 C15 C16 0.8(4) . . . . ?
C14 C13 C18 C17 0.1(4) . . . . ?
C14 C15 C16 C17 -1.0(5) . . . . ?
C15 C16 C17 C18 0.8(5) . . . . ?
C16 C17 C18 C13 -0.3(5) . . . . ?
C18 C13 C14 C15 -0.3(4) . . . . ?
C19 Si2 O2 C2 138.92(19) . . . . ?
C19 Si2 C7 C8 94.1(2) . . . . ?
C19 Si2 C7 C12 -80.9(2) . . . . ?
C19 Si2 C13 C14 -26.7(3) . . . . ?
C19 Si2 C13 C18 156.6(2) . . . . ?
C23 Si3 O3 C3 -85.81(19) . . . . ?
C23 Si3 C29 C30 27.2(3) . . . . ?
C23 Si3 C29 C34 -161.7(2) . . . . ?
C23 Si3 C35 C36 -53.6(3) . . . . ?
C23 Si3 C35 C37 -172.9(2) . . . . ?
C23 Si3 C35 C38 64.5(2) . . . . ?
C23 C24 C25 C26 0.7(4) . . . . ?
C24 C23 C28 C27 0.5(4) . . . . ?
C24 C25 C26 C27 0.7(5) . . . . ?
C25 C26 C27 C28 -1.5(5) . . . . ?
C26 C27 C28 C23 0.9(5) . . . . ?
C28 C23 C24 C25 -1.3(4) . . . . ?
C29 Si3 O3 C3 31.7(2) . . . . ?
C29 Si3 C23 C24 -134.2(2) . . . . ?
C29 Si3 C23 C28 47.2(2) . . . . ?
C29 Si3 C35 C36 180.0(2) . . . . ?
C29 Si3 C35 C37 60.7(3) . . . . ?
C29 Si3 C35 C38 -61.9(3) . . . . ?
C29 C30 C31 C32 -0.1(8) . . . . ?
C30 C29 C34 C33 -0.9(5) . . . . ?
C30 C31 C32 C33 -0.7(8) . . . . ?
C31 C32 C33 C34 0.7(7) . . . . ?
C32 C33 C34 C29 0.1(5) . . . . ?
C34 C29 C30 C31 0.8(6) . . . . ?
C35 Si3 O3 C3 156.94(18) . . . . ?
C35 Si3 C23 C24 94.5(2) . . . . ?
C35 Si3 C23 C28 -84.0(2) . . . . ?
C35 Si3 C29 C30 154.4(3) . . . . ?
C35 Si3 C29 C34 -34.6(3) . . . . ?
C39 Si1 O1 C1 4.3(2) . . . . ?
C39 Si1 C45 C46 99.6(2) . . . . ?
C39 Si1 C45 C50 -81.5(2) . . . . ?
C39 Si1 C51 C52 173.4(2) . . . . ?
C39 Si1 C51 C53 52.8(2) . . . . ?
C39 Si1 C51 C54 -67.5(2) . . . . ?
C39 C40 C41 C42 0.6(6) . . . . ?
C40 C39 C44 C43 0.1(4) . . . . ?
C40 C41 C42 C43 -1.6(6) . . . . ?
C41 C42 C43 C44 1.8(6) . . . . ?
C42 C43 C44 C39 -1.1(5) . . . . ?
C44 C39 C40 C41 0.2(5) . . . . ?
C45 Si1 O1 C1 123.1(2) . . . . ?
C45 Si1 C39 C40 9.7(3) . . . . ?
C45 Si1 C39 C44 -170.6(2) . . . . ?
C45 Si1 C51 C52 45.8(2) . . . . ?
C45 Si1 C51 C53 -74.8(2) . . . . ?
C45 Si1 C51 C54 164.94(17) . . . . ?
C45 C46 C47 C48 0.0(5) . . . . ?
C46 C45 C50 C49 0.2(4) . . . . ?
C46 C47 C48 C49 0.7(4) . . . . ?
C47 C48 C49 C50 -1.0(4) . . . . ?
C48 C49 C50 C45 0.5(4) . . . . ?
C50 C45 C46 C47 -0.5(4) . . . . ?
C51 Si1 O1 C1 -116.6(2) . . . . ?
C51 Si1 C39 C40 -119.2(2) . . . . ?
C51 Si1 C39 C44 60.5(2) . . . . ?
C51 Si1 C45 C46 -132.6(2) . . . . ?
C51 Si1 C45 C50 46.4(2) . . . . ?

_olex2_exptl_crystal_mounting_method tip-mounted
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.504
_oxdiff_exptl_absorpt_empirical_full_min 0.660
####################################################################### 
# 
# 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_asa_crp3c3b3_2_0m
_database_code_depnum_ccdc_archive 'CCDC 2234732'
loop_
_audit_author_name
_audit_author_address
'Michael Woerle'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2023-01-06 deposited with the CCDC.	2023-02-03 downloaded from the CCDC.
;
_audit_creation_date             2023-01-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H102 B3 Cr O6 P3, C6 H14'
_chemical_formula_sum            'C72 H116 B3 Cr O6 P3'
_chemical_formula_weight         1254.98
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
Cr Cr 0.3209 0.6236 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.7561(3)
_cell_length_b                   21.5018(5)
_cell_length_c                   26.2809(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7208.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.374
_cell_measurement_theta_min      2.4185
_shelx_estimated_absorpt_T_max   0.943
_shelx_estimated_absorpt_T_min   0.896
_exptl_absorpt_coefficient_mu    0.273
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.412
_exptl_crystal_size_mid          0.357
_exptl_crystal_size_min          0.216
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            104879
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.427
_diffrn_reflns_theta_min         2.225
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon II area detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'CPAD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'kappa-stage diffractometer'
_diffrn_measurement_device_type  
'Bruker D8 Venture Dual Source with Photon II detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'focusing graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'sealed tube'
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.845
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                18991
_reflns_number_total             21825
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 
;
 Flack x determined using 7502 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.133(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     786
_refine_ls_number_reflns         21825
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0462
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0399P)²+2.6360P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.0995
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C9(H9), C11(H11), C12(H12), C17(H17), C18(H18), C19(H19), C21(H21),
 C27(H27), C28(H28), C29(H29), C31(H31), C37(H37), C38(H38), C41(H41), C43(H43),
  C47(H47), C48(H48), C49(H49), C51(H51), C57(H57), C59(H59), C61(H61), C63(H63)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10(H10A,H10B), C20(H20A,H20B), C22(H22A,H22B), C30(H30A,H30B),
 C32(H32A,H32B), C40(H40A,H40B), C42(H42A,H42B), C50(H50A,H50B), C52(H52A,H52B),
  C58(H58A,H58B), C66(H66A,H66B), C68(H68A,H68B), C69(H69A,H69B), C70(H70A,
 H70B), C71(H71A,H71B)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C23(H23A,H23B,
 H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C), C36(H36A,H36B,H36C), C39(H39A,H39B,H39C), C45(H45A,H45B,H45C),
 C46(H46A,H46B,H46C), C53(H53A,H53B,H53C), C55(H55A,H55C,H55B), C56(H56A,H56B,
 H56C), C60(H60A,H60B,H60C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C67(H67A,
 H67B,H67C), C72(H72A,H72B,H72C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.25206(3) 0.49156(2) 0.46539(2) 0.00873(7) Uani 1 1 d . . . . .
P1 P 0.36311(5) 0.55353(3) 0.40528(3) 0.01598(13) Uani 1 1 d . . . . .
P2 P 0.17120(5) 0.45500(3) 0.38365(3) 0.01620(13) Uani 1 1 d . . . . .
P3 P 0.38326(5) 0.40838(3) 0.44362(3) 0.01568(13) Uani 1 1 d . . . . .
O1 O 0.50800(14) 0.50190(9) 0.46105(7) 0.0184(4) Uani 1 1 d . . . . .
O2 O 0.17866(15) 0.57569(8) 0.36833(7) 0.0176(4) Uani 1 1 d . . . . .
O3 O 0.20643(15) 0.34896(8) 0.42536(7) 0.0176(4) Uani 1 1 d . . . . .
O4 O 0.10150(19) 0.59834(10) 0.48323(9) 0.0324(5) Uani 1 1 d . . . . .
O5 O 0.36636(18) 0.53446(11) 0.56024(8) 0.0305(5) Uani 1 1 d . . . . .
O6 O 0.11271(18) 0.40998(10) 0.53089(9) 0.0302(5) Uani 1 1 d . . . . .
C1 C 0.4165(2) 0.48704(13) 0.43392(10) 0.0160(5) Uani 1 1 d . . . . .
C2 C 0.2415(2) 0.52528(11) 0.38410(9) 0.0156(5) Uani 1 1 d . . . . .
C3 C 0.2593(2) 0.40465(11) 0.41487(9) 0.0153(5) Uani 1 1 d . . . . .
C4 C 0.1572(2) 0.55811(13) 0.47610(11) 0.0210(6) Uani 1 1 d . . . . .
C5 C 0.3243(2) 0.51757(13) 0.52466(10) 0.0205(5) Uani 1 1 d . . . . .
C6 C 0.1656(2) 0.43997(13) 0.50611(11) 0.0203(5) Uani 1 1 d . . . . .
C7 C 0.3282(2) 0.27374(12) 0.37421(10) 0.0174(5) Uani 1 1 d . . . . .
H7 H 0.388567 0.284626 0.396787 0.021 Uiso 1 1 calc R U . . .
C8 C 0.3409(2) 0.31672(13) 0.32625(11) 0.0224(6) Uani 1 1 d . . . . .
H8A H 0.272286 0.335912 0.318246 0.027 Uiso 1 1 calc R U . . .
H8B H 0.390554 0.350644 0.334455 0.027 Uiso 1 1 calc R U . . .
C9 C 0.3804(2) 0.28203(13) 0.27941(11) 0.0226(6) Uani 1 1 d . . . . .
H9 H 0.391017 0.308554 0.248581 0.027 Uiso 1 1 calc R U . . .
C10 C 0.3108(2) 0.22414(14) 0.27089(11) 0.0256(6) Uani 1 1 d . . . . .
H10A H 0.313042 0.207389 0.235822 0.031 Uiso 1 1 calc R U . . .
H10B H 0.237870 0.228778 0.283138 0.031 Uiso 1 1 calc R U . . .
C11 C 0.3848(2) 0.19078(13) 0.30868(11) 0.0211(6) Uani 1 1 d . . . . .
H11 H 0.398941 0.146135 0.300509 0.025 Uiso 1 1 calc R U . . .
C12 C 0.3419(2) 0.20233(12) 0.36243(11) 0.0198(5) Uani 1 1 d . . . . .
H12 H 0.269996 0.183876 0.363156 0.024 Uiso 1 1 calc R U . . .
C13 C 0.4040(3) 0.16988(13) 0.40437(12) 0.0260(6) Uani 1 1 d . . . . .
H13A H 0.473862 0.188568 0.406906 0.039 Uiso 1 1 calc R U . . .
H13B H 0.410751 0.125569 0.396274 0.039 Uiso 1 1 calc R U . . .
H13C H 0.367197 0.174655 0.436874 0.039 Uiso 1 1 calc R U . . .
C14 C 0.4727(2) 0.23676(13) 0.29161(11) 0.0211(6) Uani 1 1 d . . . . .
C15 C 0.5587(2) 0.25685(14) 0.32829(12) 0.0242(6) Uani 1 1 d . . . . .
H15A H 0.526866 0.274395 0.359046 0.036 Uiso 1 1 calc R U . . .
H15B H 0.602891 0.288335 0.311969 0.036 Uiso 1 1 calc R U . . .
H15C H 0.601598 0.220748 0.337463 0.036 Uiso 1 1 calc R U . . .
C16 C 0.5259(3) 0.21431(15) 0.24259(12) 0.0275(7) Uani 1 1 d . . . . .
H16A H 0.574564 0.180429 0.250608 0.041 Uiso 1 1 calc R U . . .
H16B H 0.564618 0.248834 0.227102 0.041 Uiso 1 1 calc R U . . .
H16C H 0.472522 0.199338 0.218740 0.041 Uiso 1 1 calc R U . . .
C17 C 0.1343(2) 0.24335(12) 0.41761(10) 0.0180(5) Uani 1 1 d . . . . .
H17 H 0.165082 0.200619 0.419215 0.022 Uiso 1 1 calc R U . . .
C18 C 0.0704(2) 0.25357(12) 0.46768(11) 0.0178(5) Uani 1 1 d . . . . .
H18 H 0.086584 0.296575 0.479863 0.021 Uiso 1 1 calc R U . . .
C19 C -0.0470(2) 0.25099(13) 0.45771(11) 0.0197(5) Uani 1 1 d . . . . .
H19 H -0.091267 0.253061 0.489070 0.024 Uiso 1 1 calc R U . . .
C20 C -0.0728(3) 0.30105(15) 0.41755(12) 0.0291(7) Uani 1 1 d . . . . .
H20A H -0.022979 0.336335 0.416777 0.035 Uiso 1 1 calc R U . . .
H20B H -0.146389 0.315673 0.418216 0.035 Uiso 1 1 calc R U . . .
C21 C -0.0505(2) 0.24994(15) 0.37742(12) 0.0259(6) Uani 1 1 d . . . . .
H21 H -0.095858 0.251366 0.346415 0.031 Uiso 1 1 calc R U . . .
C22 C 0.0671(2) 0.24738(15) 0.36718(11) 0.0243(6) Uani 1 1 d . . . . .
H22A H 0.088087 0.284973 0.347958 0.029 Uiso 1 1 calc R U . . .
H22B H 0.082642 0.210689 0.345696 0.029 Uiso 1 1 calc R U . . .
C23 C 0.1058(2) 0.20890(13) 0.50928(11) 0.0227(6) Uani 1 1 d . . . . .
H23A H 0.081455 0.166809 0.501239 0.034 Uiso 1 1 calc R U . . .
H23B H 0.076267 0.222040 0.541979 0.034 Uiso 1 1 calc R U . . .
H23C H 0.182529 0.209120 0.511383 0.034 Uiso 1 1 calc R U . . .
C24 C -0.0830(2) 0.20090(14) 0.41818(11) 0.0234(6) Uani 1 1 d . . . . .
C25 C -0.0337(3) 0.13620(14) 0.41526(12) 0.0266(6) Uani 1 1 d . . . . .
H25A H 0.042849 0.139942 0.416731 0.040 Uiso 1 1 calc R U . . .
H25B H -0.053983 0.116210 0.383235 0.040 Uiso 1 1 calc R U . . .
H25C H -0.058215 0.110986 0.443943 0.040 Uiso 1 1 calc R U . . .
C26 C -0.2015(3) 0.19239(19) 0.41975(14) 0.0357(8) Uani 1 1 d . . . . .
H26A H -0.221385 0.171973 0.451667 0.054 Uiso 1 1 calc R U . . .
H26B H -0.223706 0.166600 0.390943 0.054 Uiso 1 1 calc R U . . .
H26C H -0.235776 0.233106 0.417645 0.054 Uiso 1 1 calc R U . . .
C27 C 0.6211(2) 0.47796(12) 0.38206(10) 0.0172(5) Uani 1 1 d . . . . .
H27 H 0.550310 0.479237 0.365777 0.021 Uiso 1 1 calc R U . . .
C28 C 0.6943(2) 0.52021(13) 0.34936(11) 0.0188(5) Uani 1 1 d . . . . .
H28 H 0.740215 0.543550 0.373581 0.023 Uiso 1 1 calc R U . . .
C29 C 0.7669(2) 0.48096(14) 0.31544(11) 0.0221(6) Uani 1 1 d . . . . .
H29 H 0.810530 0.505641 0.291136 0.027 Uiso 1 1 calc R U . . .
C30 C 0.8302(2) 0.43781(15) 0.35110(12) 0.0276(6) Uani 1 1 d . . . . .
H30A H 0.897558 0.423191 0.336695 0.033 Uiso 1 1 calc R U . . .
H30B H 0.839250 0.454040 0.386082 0.033 Uiso 1 1 calc R U . . .
C31 C 0.7386(2) 0.39148(13) 0.34498(10) 0.0227(6) Uani 1 1 d . . . . .
H31 H 0.759506 0.346680 0.343958 0.027 Uiso 1 1 calc R U . . .
C32 C 0.6550(2) 0.40736(13) 0.38413(11) 0.0221(6) Uani 1 1 d . . . . .
H32A H 0.682179 0.397807 0.418546 0.027 Uiso 1 1 calc R U . . .
H32B H 0.592716 0.380912 0.378170 0.027 Uiso 1 1 calc R U . . .
C33 C 0.7162(2) 0.42137(14) 0.29204(11) 0.0227(6) Uani 1 1 d . . . . .
C34 C 0.7879(3) 0.39296(18) 0.25141(13) 0.0365(8) Uani 1 1 d . . . . .
H34A H 0.860402 0.392770 0.263781 0.055 Uiso 1 1 calc R U . . .
H34B H 0.783597 0.417731 0.220178 0.055 Uiso 1 1 calc R U . . .
H34C H 0.765616 0.350225 0.244292 0.055 Uiso 1 1 calc R U . . .
C35 C 0.6048(2) 0.42182(14) 0.27073(11) 0.0238(6) Uani 1 1 d . . . . .
H35A H 0.585861 0.379811 0.259561 0.036 Uiso 1 1 calc R U . . .
H35B H 0.601136 0.450402 0.241743 0.036 Uiso 1 1 calc R U . . .
H35C H 0.555928 0.435530 0.297227 0.036 Uiso 1 1 calc R U . . .
C36 C 0.6303(3) 0.56862(14) 0.31998(12) 0.0263(6) Uani 1 1 d . . . . .
H36A H 0.677867 0.596203 0.301322 0.040 Uiso 1 1 calc R U . . .
H36B H 0.588344 0.593160 0.343910 0.040 Uiso 1 1 calc R U . . .
H36C H 0.583711 0.547465 0.295897 0.040 Uiso 1 1 calc R U . . .
C37 C 0.6990(2) 0.51232(13) 0.47756(10) 0.0174(5) Uani 1 1 d . . . . .
H37 H 0.764813 0.515081 0.457038 0.021 Uiso 1 1 calc R U . . .
C38 C 0.6874(2) 0.57548(13) 0.50707(11) 0.0212(6) Uani 1 1 d . . . . .
H38 H 0.611938 0.587798 0.504863 0.025 Uiso 1 1 calc R U . . .
C39 C 0.7506(3) 0.62688(14) 0.48128(14) 0.0368(8) Uani 1 1 d . . . . .
H39A H 0.825270 0.616178 0.482114 0.055 Uiso 1 1 calc R U . . .
H39B H 0.739421 0.666223 0.499296 0.055 Uiso 1 1 calc R U . . .
H39C H 0.727716 0.631220 0.445858 0.055 Uiso 1 1 calc R U . . .
C40 C 0.7099(2) 0.45419(13) 0.51312(11) 0.0220(6) Uani 1 1 d . . . . .
H40A H 0.645999 0.428398 0.509921 0.026 Uiso 1 1 calc R U . . .
H40B H 0.770083 0.428859 0.501397 0.026 Uiso 1 1 calc R U . . .
C41 C 0.7260(2) 0.47052(15) 0.56880(11) 0.0238(6) Uani 1 1 d . . . . .
H41 H 0.735445 0.434115 0.592038 0.029 Uiso 1 1 calc R U . . .
C42 C 0.6397(2) 0.51677(16) 0.58485(12) 0.0289(7) Uani 1 1 d . . . . .
H42A H 0.627591 0.518982 0.622010 0.035 Uiso 1 1 calc R U . . .
H42B H 0.573054 0.512237 0.565918 0.035 Uiso 1 1 calc R U . . .
C43 C 0.7132(2) 0.56775(15) 0.56392(12) 0.0238(6) Uani 1 1 d . . . . .
H43 H 0.713220 0.607331 0.583891 0.029 Uiso 1 1 calc R U . . .
C44 C 0.8068(2) 0.52323(15) 0.57564(11) 0.0237(6) Uani 1 1 d . . . . .
C45 C 0.9063(2) 0.52344(16) 0.54385(11) 0.0280(7) Uani 1 1 d . . . . .
H45A H 0.888069 0.519030 0.507807 0.042 Uiso 1 1 calc R U . . .
H45B H 0.951198 0.488706 0.554215 0.042 Uiso 1 1 calc R U . . .
H45C H 0.943725 0.562732 0.549037 0.042 Uiso 1 1 calc R U . . .
C46 C 0.8395(3) 0.52909(19) 0.63192(12) 0.0371(8) Uani 1 1 d . . . . .
H46A H 0.891302 0.496923 0.640030 0.056 Uiso 1 1 calc R U . . .
H46B H 0.777760 0.523820 0.653690 0.056 Uiso 1 1 calc R U . . .
H46C H 0.870207 0.570241 0.637810 0.056 Uiso 1 1 calc R U . . .
C47 C 0.0908(2) 0.65219(12) 0.31241(11) 0.0189(5) Uani 1 1 d . . . . .
H47 H 0.054576 0.650464 0.278685 0.023 Uiso 1 1 calc R U . . .
C48 C 0.0044(2) 0.66165(12) 0.35374(11) 0.0198(5) Uani 1 1 d . . . . .
H48 H 0.021705 0.632985 0.382500 0.024 Uiso 1 1 calc R U . . .
C49 C 0.0056(2) 0.72809(13) 0.37547(11) 0.0190(5) Uani 1 1 d . . . . .
H49 H -0.051893 0.737336 0.400212 0.023 Uiso 1 1 calc R U . . .
C50 C 0.1176(2) 0.73961(14) 0.39600(11) 0.0244(6) Uani 1 1 d . . . . .
H50A H 0.121981 0.772180 0.422535 0.029 Uiso 1 1 calc R U . . .
H50B H 0.155241 0.701401 0.406369 0.029 Uiso 1 1 calc R U . . .
C51 C 0.1443(2) 0.76254(12) 0.34174(11) 0.0206(6) Uani 1 1 d . . . . .
H51 H 0.194584 0.798169 0.340148 0.025 Uiso 1 1 calc R U . . .
C52 C 0.1741(2) 0.70641(13) 0.30955(12) 0.0225(6) Uani 1 1 d . . . . .
H52A H 0.242844 0.690424 0.321157 0.027 Uiso 1 1 calc R U . . .
H52B H 0.181832 0.719691 0.273679 0.027 Uiso 1 1 calc R U . . .
C53 C -0.1031(2) 0.64204(14) 0.33365(13) 0.0281(7) Uani 1 1 d . . . . .
H53A H -0.123709 0.669567 0.305670 0.042 Uiso 1 1 calc R U . . .
H53B H -0.154893 0.644886 0.361088 0.042 Uiso 1 1 calc R U . . .
H53C H -0.099567 0.599076 0.321311 0.042 Uiso 1 1 calc R U . . .
C54 C 0.0263(2) 0.78050(13) 0.33542(11) 0.0204(6) Uani 1 1 d . . . . .
C55 C -0.0231(2) 0.77885(14) 0.28255(12) 0.0245(6) Uani 1 1 d . . . . .
H55A H -0.007330 0.738931 0.266261 0.037 Uiso 1 1 calc R U . . .
H55C H 0.005534 0.812774 0.261885 0.037 Uiso 1 1 calc R U . . .
H55B H -0.099209 0.783783 0.285566 0.037 Uiso 1 1 calc R U . . .
C56 C 0.0027(3) 0.84458(13) 0.35847(13) 0.0288(7) Uani 1 1 d . . . . .
H56A H -0.073313 0.850338 0.360900 0.043 Uiso 1 1 calc R U . . .
H56B H 0.032651 0.877073 0.336728 0.043 Uiso 1 1 calc R U . . .
H56C H 0.033787 0.847236 0.392511 0.043 Uiso 1 1 calc R U . . .
C57 C 0.1988(2) 0.54701(13) 0.27404(10) 0.0169(5) Uani 1 1 d . . . . .
H57 H 0.180403 0.503807 0.284938 0.020 Uiso 1 1 calc R U . . .
C58 C 0.3221(2) 0.54754(15) 0.27180(10) 0.0216(6) Uani 1 1 d . . . . .
H58A H 0.348014 0.587397 0.285851 0.026 Uiso 1 1 calc R U . . .
H58B H 0.349505 0.513583 0.293479 0.026 Uiso 1 1 calc R U . . .
C59 C 0.1446(2) 0.55487(14) 0.22122(11) 0.0216(6) Uani 1 1 d . . . . .
H59 H 0.123073 0.599448 0.218377 0.026 Uiso 1 1 calc R U . . .
C60 C 0.0451(2) 0.51612(19) 0.21839(13) 0.0357(8) Uani 1 1 d . . . . .
H60A H 0.062819 0.472018 0.222231 0.054 Uiso 1 1 calc R U . . .
H60B H 0.011143 0.522735 0.185393 0.054 Uiso 1 1 calc R U . . .
H60C H -0.002665 0.528638 0.245723 0.054 Uiso 1 1 calc R U . . .
C61 C 0.2211(2) 0.54196(13) 0.17738(11) 0.0212(6) Uani 1 1 d . . . . .
H61 H 0.188226 0.540733 0.142840 0.025 Uiso 1 1 calc R U . . .
C62 C 0.3031(2) 0.48921(15) 0.18785(11) 0.0233(6) Uani 1 1 d . . . . .
C63 C 0.3645(2) 0.53950(15) 0.21776(11) 0.0242(6) Uani 1 1 d . . . . .
H63 H 0.442549 0.536646 0.215080 0.029 Uiso 1 1 calc R U . . .
C64 C 0.2739(3) 0.42834(14) 0.21432(13) 0.0332(8) Uani 1 1 d . . . . .
H64A H 0.241480 0.437501 0.247291 0.050 Uiso 1 1 calc R U . . .
H64B H 0.337180 0.403317 0.219576 0.050 Uiso 1 1 calc R U . . .
H64C H 0.224269 0.405186 0.193077 0.050 Uiso 1 1 calc R U . . .
C65 C 0.3594(3) 0.47081(17) 0.13830(12) 0.0315(7) Uani 1 1 d . . . . .
H65A H 0.311961 0.446119 0.117040 0.047 Uiso 1 1 calc R U . . .
H65B H 0.421829 0.446156 0.146438 0.047 Uiso 1 1 calc R U . . .
H65C H 0.380334 0.508428 0.119856 0.047 Uiso 1 1 calc R U . . .
C66 C 0.3129(3) 0.58878(15) 0.18302(12) 0.0268(6) Uani 1 1 d . . . . .
H66A H 0.351564 0.597031 0.151069 0.032 Uiso 1 1 calc R U . . .
H66B H 0.293878 0.627920 0.200593 0.032 Uiso 1 1 calc R U . . .
B1 B 0.6062(2) 0.49956(12) 0.43907(11) 0.0155(5) Uani 1 1 d . . . . .
B2 B 0.1557(2) 0.59006(14) 0.31819(12) 0.0171(6) Uani 1 1 d . . . . .
B3 B 0.2265(2) 0.28979(14) 0.40672(12) 0.0168(6) Uani 1 1 d . . . . .
C67 C 0.3418(4) 0.69497(18) 0.50464(17) 0.0480(10) Uani 1 1 d . . . . .
H67A H 0.317850 0.660920 0.482761 0.072 Uiso 1 1 calc R U . . .
H67B H 0.284835 0.724987 0.509288 0.072 Uiso 1 1 calc R U . . .
H67C H 0.362830 0.678261 0.537807 0.072 Uiso 1 1 calc R U . . .
C68 C 0.4346(4) 0.7270(2) 0.48002(17) 0.0536(11) Uani 1 1 d . . . . .
H68A H 0.456525 0.762156 0.501931 0.064 Uiso 1 1 calc R U . . .
H68B H 0.493785 0.697281 0.478468 0.064 Uiso 1 1 calc R U . . .
C69 C 0.4143(3) 0.7512(2) 0.42759(15) 0.0447(9) Uani 1 1 d . . . . .
H69A H 0.352113 0.778744 0.428841 0.054 Uiso 1 1 calc R U . . .
H69B H 0.396787 0.715658 0.405255 0.054 Uiso 1 1 calc R U . . .
C70 C 0.5060(3) 0.78776(19) 0.40314(16) 0.0463(9) Uani 1 1 d . . . . .
H70A H 0.483762 0.802809 0.369223 0.056 Uiso 1 1 calc R U . . .
H70B H 0.521533 0.824627 0.424412 0.056 Uiso 1 1 calc R U . . .
C71 C 0.6033(3) 0.7506(2) 0.39731(17) 0.0505(10) Uani 1 1 d . . . . .
H71A H 0.586866 0.712365 0.377826 0.061 Uiso 1 1 calc R U . . .
H71B H 0.628054 0.737700 0.431423 0.061 Uiso 1 1 calc R U . . .
C72 C 0.6895(4) 0.7848(2) 0.37085(16) 0.0492(10) Uani 1 1 d . . . . .
H72A H 0.666689 0.796288 0.336504 0.074 Uiso 1 1 calc R U . . .
H72B H 0.751626 0.758110 0.368641 0.074 Uiso 1 1 calc R U . . .
H72C H 0.706822 0.822512 0.390060 0.074 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 P1 2.5056(8) . ?
Cr1 P2 2.5093(8) . ?
Cr1 P3 2.5153(8) . ?
Cr1 C1 2.257(3) . ?
Cr1 C2 2.260(2) . ?
Cr1 C3 2.294(2) . ?
Cr1 C4 1.895(3) . ?
Cr1 C5 1.894(3) . ?
Cr1 C6 1.895(3) . ?
P1 C1 1.754(3) . ?
P1 C2 1.757(3) . ?
P2 C2 1.757(3) . ?
P2 C3 1.763(3) . ?
P3 C1 1.762(3) . ?
P3 C3 1.754(3) . ?
O1 C1 1.404(3) . ?
O1 B1 1.380(3) . ?
O2 C2 1.410(3) . ?
O2 B2 1.385(4) . ?
O3 C3 1.402(3) . ?
O3 B3 1.387(3) . ?
O4 C4 1.135(3) . ?
O5 C5 1.138(3) . ?
O6 C6 1.138(3) . ?
C7 H7 1.0000 . ?
C7 C8 1.571(4) . ?
C7 C12 1.576(4) . ?
C7 B3 1.591(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.525(4) . ?
C9 H9 1.0000 . ?
C9 C10 1.545(4) . ?
C9 C14 1.561(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.547(4) . ?
C11 H11 1.0000 . ?
C11 C12 1.535(4) . ?
C11 C14 1.561(4) . ?
C12 H12 1.0000 . ?
C12 C13 1.526(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.522(4) . ?
C14 C16 1.534(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C18 1.563(4) . ?
C17 C22 1.581(4) . ?
C17 B3 1.569(4) . ?
C18 H18 1.0000 . ?
C18 C19 1.522(4) . ?
C18 C23 1.524(4) . ?
C19 H19 1.0000 . ?
C19 C20 1.543(4) . ?
C19 C24 1.565(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.549(4) . ?
C21 H21 1.0000 . ?
C21 C22 1.525(4) . ?
C21 C24 1.559(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.529(4) . ?
C24 C26 1.524(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.560(4) . ?
C27 C32 1.579(4) . ?
C27 B1 1.580(4) . ?
C28 H28 1.0000 . ?
C28 C29 1.537(4) . ?
C28 C36 1.532(4) . ?
C29 H29 1.0000 . ?
C29 C30 1.547(4) . ?
C29 C33 1.561(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.544(4) . ?
C31 H31 1.0000 . ?
C31 C32 1.520(4) . ?
C31 C33 1.559(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.533(4) . ?
C33 C35 1.528(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 1.0000 . ?
C37 C38 1.571(4) . ?
C37 C40 1.567(4) . ?
C37 B1 1.581(4) . ?
C38 H38 1.0000 . ?
C38 C39 1.527(4) . ?
C38 C43 1.539(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.519(4) . ?
C41 H41 1.0000 . ?
C41 C42 1.542(4) . ?
C41 C44 1.543(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.543(5) . ?
C43 H43 1.0000 . ?
C43 C44 1.561(4) . ?
C44 C45 1.519(4) . ?
C44 C46 1.542(4) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47 1.0000 . ?
C47 C48 1.561(4) . ?
C47 C52 1.580(4) . ?
C47 B2 1.579(4) . ?
C48 H48 1.0000 . ?
C48 C49 1.539(4) . ?
C48 C53 1.528(4) . ?
C49 H49 1.0000 . ?
C49 C50 1.547(4) . ?
C49 C54 1.565(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.547(4) . ?
C51 H51 1.0000 . ?
C51 C52 1.522(4) . ?
C51 C54 1.562(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.526(4) . ?
C54 C56 1.535(4) . ?
C55 H55A 0.9800 . ?
C55 H55C 0.9800 . ?
C55 H55B 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57 1.0000 . ?
C57 C58 1.574(4) . ?
C57 C59 1.560(4) . ?
C57 B2 1.583(4) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C63 1.529(4) . ?
C59 H59 1.0000 . ?
C59 C60 1.520(4) . ?
C59 C61 1.535(4) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61 1.0000 . ?
C61 C62 1.568(4) . ?
C61 C66 1.552(4) . ?
C62 C63 1.549(4) . ?
C62 C64 1.528(4) . ?
C62 C65 1.539(4) . ?
C63 H63 1.0000 . ?
C63 C66 1.546(4) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C67 C68 1.515(6) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.496(6) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.548(6) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.484(6) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.496(6) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 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
P1 Cr1 P2 81.91(2) . . ?
P1 Cr1 P3 81.87(3) . . ?
P2 Cr1 P3 81.72(2) . . ?
C1 Cr1 P1 42.81(7) . . ?
C1 Cr1 P2 93.15(7) . . ?
C1 Cr1 P3 42.91(7) . . ?
C1 Cr1 C2 73.91(10) . . ?
C1 Cr1 C3 73.46(10) . . ?
C2 Cr1 P1 42.87(7) . . ?
C2 Cr1 P2 42.84(7) . . ?
C2 Cr1 P3 93.03(7) . . ?
C2 Cr1 C3 73.54(9) . . ?
C3 Cr1 P1 92.60(7) . . ?
C3 Cr1 P2 42.78(7) . . ?
C3 Cr1 P3 42.46(7) . . ?
C4 Cr1 P1 93.04(9) . . ?
C4 Cr1 P2 95.80(9) . . ?
C4 Cr1 P3 174.59(9) . . ?
C4 Cr1 C1 132.88(11) . . ?
C4 Cr1 C2 81.95(11) . . ?
C4 Cr1 C3 136.62(11) . . ?
C4 Cr1 C6 89.22(12) . . ?
C5 Cr1 P1 94.97(9) . . ?
C5 Cr1 P2 175.17(9) . . ?
C5 Cr1 P3 94.22(9) . . ?
C5 Cr1 C1 82.07(11) . . ?
C5 Cr1 C2 135.37(11) . . ?
C5 Cr1 C3 134.17(11) . . ?
C5 Cr1 C4 88.02(12) . . ?
C5 Cr1 C6 89.51(12) . . ?
C6 Cr1 P1 175.05(9) . . ?
C6 Cr1 P2 93.49(9) . . ?
C6 Cr1 P3 95.72(8) . . ?
C6 Cr1 C1 136.27(11) . . ?
C6 Cr1 C2 133.37(11) . . ?
C6 Cr1 C3 82.74(10) . . ?
C1 P1 Cr1 61.02(8) . . ?
C1 P1 C2 101.39(12) . . ?
C2 P1 Cr1 61.10(8) . . ?
C2 P2 Cr1 61.00(8) . . ?
C2 P2 C3 101.52(12) . . ?
C3 P2 Cr1 62.09(8) . . ?
C1 P3 Cr1 60.71(9) . . ?
C3 P3 Cr1 62.02(8) . . ?
C3 P3 C1 101.46(12) . . ?
B1 O1 C1 122.2(2) . . ?
B2 O2 C2 124.8(2) . . ?
B3 O3 C3 128.7(2) . . ?
P1 C1 Cr1 76.17(10) . . ?
P1 C1 P3 138.67(16) . . ?
P3 C1 Cr1 76.37(9) . . ?
O1 C1 Cr1 125.20(16) . . ?
O1 C1 P1 110.82(18) . . ?
O1 C1 P3 110.18(18) . . ?
P1 C2 Cr1 76.03(10) . . ?
P1 C2 P2 138.60(16) . . ?
P2 C2 Cr1 76.16(9) . . ?
O2 C2 Cr1 123.93(17) . . ?
O2 C2 P1 109.22(17) . . ?
O2 C2 P2 111.66(19) . . ?
P2 C3 Cr1 75.13(9) . . ?
P3 C3 Cr1 75.52(9) . . ?
P3 C3 P2 138.33(15) . . ?
O3 C3 Cr1 124.23(17) . . ?
O3 C3 P2 107.99(18) . . ?
O3 C3 P3 112.85(18) . . ?
O4 C4 Cr1 178.7(3) . . ?
O5 C5 Cr1 178.4(3) . . ?
O6 C6 Cr1 178.7(3) . . ?
C8 C7 H7 105.0 . . ?
C8 C7 C12 113.8(2) . . ?
C8 C7 B3 112.8(2) . . ?
C12 C7 H7 105.0 . . ?
C12 C7 B3 114.0(2) . . ?
B3 C7 H7 105.0 . . ?
C7 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 C7 113.2(2) . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C8 C9 H9 114.8 . . ?
C8 C9 C10 108.7(2) . . ?
C8 C9 C14 112.9(2) . . ?
C10 C9 H9 114.8 . . ?
C10 C9 C14 87.7(2) . . ?
C14 C9 H9 114.8 . . ?
C9 C10 H10A 114.3 . . ?
C9 C10 H10B 114.3 . . ?
C9 C10 C11 86.0(2) . . ?
H10A C10 H10B 111.5 . . ?
C11 C10 H10A 114.3 . . ?
C11 C10 H10B 114.3 . . ?
C10 C11 H11 114.7 . . ?
C10 C11 C14 87.7(2) . . ?
C12 C11 C10 107.4(2) . . ?
C12 C11 H11 114.7 . . ?
C12 C11 C14 114.7(2) . . ?
C14 C11 H11 114.7 . . ?
C7 C12 H12 106.3 . . ?
C11 C12 C7 112.2(2) . . ?
C11 C12 H12 106.3 . . ?
C13 C12 C7 111.2(2) . . ?
C13 C12 C11 113.9(2) . . ?
C13 C12 H12 106.3 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 C9 84.9(2) . . ?
C15 C14 C9 119.8(2) . . ?
C15 C14 C11 121.0(2) . . ?
C15 C14 C16 107.6(3) . . ?
C16 C14 C9 110.9(2) . . ?
C16 C14 C11 111.1(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 H17 107.4 . . ?
C18 C17 C22 114.5(2) . . ?
C18 C17 B3 117.1(2) . . ?
C22 C17 H17 107.4 . . ?
B3 C17 H17 107.4 . . ?
B3 C17 C22 102.6(2) . . ?
C17 C18 H18 107.0 . . ?
C19 C18 C17 111.3(2) . . ?
C19 C18 H18 107.0 . . ?
C19 C18 C23 113.1(2) . . ?
C23 C18 C17 111.1(2) . . ?
C23 C18 H18 107.0 . . ?
C18 C19 H19 114.3 . . ?
C18 C19 C20 107.6(2) . . ?
C18 C19 C24 115.3(2) . . ?
C20 C19 H19 114.3 . . ?
C20 C19 C24 87.9(2) . . ?
C24 C19 H19 114.3 . . ?
C19 C20 H20A 114.3 . . ?
C19 C20 H20B 114.3 . . ?
C19 C20 C21 86.1(2) . . ?
H20A C20 H20B 111.4 . . ?
C21 C20 H20A 114.3 . . ?
C21 C20 H20B 114.3 . . ?
C20 C21 H21 115.2 . . ?
C20 C21 C24 87.9(2) . . ?
C22 C21 C20 109.1(3) . . ?
C22 C21 H21 115.2 . . ?
C22 C21 C24 111.0(2) . . ?
C24 C21 H21 115.2 . . ?
C17 C22 H22A 109.0 . . ?
C17 C22 H22B 109.0 . . ?
C21 C22 C17 112.8(2) . . ?
C21 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 C19 85.0(2) . . ?
C25 C24 C19 122.6(2) . . ?
C25 C24 C21 118.1(3) . . ?
C26 C24 C19 110.8(3) . . ?
C26 C24 C21 111.3(3) . . ?
C26 C24 C25 107.5(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 H27 106.8 . . ?
C28 C27 C32 114.5(2) . . ?
C28 C27 B1 115.0(2) . . ?
C32 C27 H27 106.8 . . ?
C32 C27 B1 106.4(2) . . ?
B1 C27 H27 106.8 . . ?
C27 C28 H28 107.0 . . ?
C29 C28 C27 111.1(2) . . ?
C29 C28 H28 107.0 . . ?
C36 C28 C27 110.8(2) . . ?
C36 C28 H28 107.0 . . ?
C36 C28 C29 113.7(2) . . ?
C28 C29 H29 114.5 . . ?
C28 C29 C30 107.0(2) . . ?
C28 C29 C33 115.5(2) . . ?
C30 C29 H29 114.5 . . ?
C30 C29 C33 87.9(2) . . ?
C33 C29 H29 114.5 . . ?
C29 C30 H30A 114.3 . . ?
C29 C30 H30B 114.3 . . ?
H30A C30 H30B 111.5 . . ?
C31 C30 C29 85.9(2) . . ?
C31 C30 H30A 114.3 . . ?
C31 C30 H30B 114.3 . . ?
C30 C31 H31 115.0 . . ?
C30 C31 C33 88.0(2) . . ?
C32 C31 C30 108.4(2) . . ?
C32 C31 H31 115.0 . . ?
C32 C31 C33 112.6(2) . . ?
C33 C31 H31 115.0 . . ?
C27 C32 H32A 109.1 . . ?
C27 C32 H32B 109.1 . . ?
C31 C32 C27 112.6(2) . . ?
C31 C32 H32A 109.1 . . ?
C31 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
C31 C33 C29 84.9(2) . . ?
C34 C33 C29 110.8(3) . . ?
C34 C33 C31 110.4(2) . . ?
C35 C33 C29 121.6(2) . . ?
C35 C33 C31 120.0(2) . . ?
C35 C33 C34 107.6(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C28 C36 H36A 109.5 . . ?
C28 C36 H36B 109.5 . . ?
C28 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 H37 107.1 . . ?
C38 C37 B1 113.3(2) . . ?
C40 C37 H37 107.1 . . ?
C40 C37 C38 113.8(2) . . ?
C40 C37 B1 108.1(2) . . ?
B1 C37 H37 107.1 . . ?
C37 C38 H38 106.9 . . ?
C39 C38 C37 110.9(2) . . ?
C39 C38 H38 106.9 . . ?
C39 C38 C43 113.4(3) . . ?
C43 C38 C37 111.5(2) . . ?
C43 C38 H38 106.9 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 108.8 . . ?
C37 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
C41 C40 C37 113.7(2) . . ?
C41 C40 H40A 108.8 . . ?
C41 C40 H40B 108.8 . . ?
C40 C41 H41 115.1 . . ?
C40 C41 C42 108.4(2) . . ?
C40 C41 C44 111.8(2) . . ?
C42 C41 H41 115.1 . . ?
C42 C41 C44 88.4(2) . . ?
C44 C41 H41 115.1 . . ?
C41 C42 H42A 114.3 . . ?
C41 C42 H42B 114.3 . . ?
C41 C42 C43 85.8(2) . . ?
H42A C42 H42B 111.5 . . ?
C43 C42 H42A 114.3 . . ?
C43 C42 H42B 114.3 . . ?
C38 C43 C42 107.0(2) . . ?
C38 C43 H43 114.7 . . ?
C38 C43 C44 114.9(2) . . ?
C42 C43 H43 114.7 . . ?
C42 C43 C44 87.6(2) . . ?
C44 C43 H43 114.7 . . ?
C41 C44 C43 85.2(2) . . ?
C45 C44 C41 119.8(3) . . ?
C45 C44 C43 121.9(3) . . ?
C45 C44 C46 107.5(2) . . ?
C46 C44 C41 110.6(3) . . ?
C46 C44 C43 110.2(3) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 H47 107.2 . . ?
C48 C47 C52 114.3(2) . . ?
C48 C47 B2 114.4(2) . . ?
C52 C47 H47 107.2 . . ?
B2 C47 H47 107.2 . . ?
B2 C47 C52 106.0(2) . . ?
C47 C48 H48 106.8 . . ?
C49 C48 C47 111.8(2) . . ?
C49 C48 H48 106.8 . . ?
C53 C48 C47 110.9(2) . . ?
C53 C48 H48 106.8 . . ?
C53 C48 C49 113.2(2) . . ?
C48 C49 H49 114.7 . . ?
C48 C49 C50 106.7(2) . . ?
C48 C49 C54 114.9(2) . . ?
C50 C49 H49 114.7 . . ?
C50 C49 C54 87.9(2) . . ?
C54 C49 H49 114.7 . . ?
C49 C50 H50A 114.3 . . ?
C49 C50 H50B 114.3 . . ?
H50A C50 H50B 111.4 . . ?
C51 C50 C49 86.2(2) . . ?
C51 C50 H50A 114.3 . . ?
C51 C50 H50B 114.3 . . ?
C50 C51 H51 115.1 . . ?
C50 C51 C54 88.0(2) . . ?
C52 C51 C50 108.3(2) . . ?
C52 C51 H51 115.1 . . ?
C52 C51 C54 112.2(2) . . ?
C54 C51 H51 115.1 . . ?
C47 C52 H52A 109.0 . . ?
C47 C52 H52B 109.0 . . ?
C51 C52 C47 113.0(2) . . ?
C51 C52 H52A 109.0 . . ?
C51 C52 H52B 109.0 . . ?
H52A C52 H52B 107.8 . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 C49 85.0(2) . . ?
C55 C54 C49 121.7(2) . . ?
C55 C54 C51 119.3(2) . . ?
C55 C54 C56 107.4(2) . . ?
C56 C54 C49 110.3(2) . . ?
C56 C54 C51 111.6(2) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55C 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55C C55 H55B 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 H57 104.6 . . ?
C58 C57 B2 111.7(2) . . ?
C59 C57 H57 104.6 . . ?
C59 C57 C58 114.1(2) . . ?
C59 C57 B2 115.8(2) . . ?
B2 C57 H57 104.6 . . ?
C57 C58 H58A 109.0 . . ?
C57 C58 H58B 109.0 . . ?
H58A C58 H58B 107.8 . . ?
C63 C58 C57 112.8(2) . . ?
C63 C58 H58A 109.0 . . ?
C63 C58 H58B 109.0 . . ?
C57 C59 H59 107.0 . . ?
C60 C59 C57 110.7(3) . . ?
C60 C59 H59 107.0 . . ?
C60 C59 C61 113.2(2) . . ?
C61 C59 C57 111.5(2) . . ?
C61 C59 H59 107.0 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61 114.8 . . ?
C59 C61 C62 115.0(2) . . ?
C59 C61 C66 106.9(2) . . ?
C62 C61 H61 114.8 . . ?
C66 C61 H61 114.8 . . ?
C66 C61 C62 87.1(2) . . ?
C63 C62 C61 85.5(2) . . ?
C64 C62 C61 122.5(3) . . ?
C64 C62 C63 119.3(2) . . ?
C64 C62 C65 106.2(3) . . ?
C65 C62 C61 110.4(2) . . ?
C65 C62 C63 111.9(3) . . ?
C58 C63 C62 111.8(2) . . ?
C58 C63 H63 115.1 . . ?
C58 C63 C66 108.7(2) . . ?
C62 C63 H63 115.1 . . ?
C66 C63 C62 87.9(2) . . ?
C66 C63 H63 115.1 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C61 C66 H66A 114.3 . . ?
C61 C66 H66B 114.3 . . ?
C63 C66 C61 86.2(2) . . ?
C63 C66 H66A 114.3 . . ?
C63 C66 H66B 114.3 . . ?
H66A C66 H66B 111.4 . . ?
O1 B1 C27 121.1(2) . . ?
O1 B1 C37 113.9(2) . . ?
C27 B1 C37 124.6(2) . . ?
O2 B2 C47 113.0(2) . . ?
O2 B2 C57 119.6(2) . . ?
C47 B2 C57 127.3(2) . . ?
O3 B3 C7 122.6(2) . . ?
O3 B3 C17 112.4(2) . . ?
C17 B3 C7 124.8(2) . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
C68 C67 H67C 109.5 . . ?
C67 C68 H68A 108.6 . . ?
C67 C68 H68B 108.6 . . ?
H68A C68 H68B 107.6 . . ?
C69 C68 C67 114.6(4) . . ?
C69 C68 H68A 108.6 . . ?
C69 C68 H68B 108.6 . . ?
C68 C69 H69A 108.4 . . ?
C68 C69 H69B 108.4 . . ?
C68 C69 C70 115.3(4) . . ?
H69A C69 H69B 107.5 . . ?
C70 C69 H69A 108.4 . . ?
C70 C69 H69B 108.4 . . ?
C69 C70 H70A 108.8 . . ?
C69 C70 H70B 108.8 . . ?
H70A C70 H70B 107.7 . . ?
C71 C70 C69 113.7(3) . . ?
C71 C70 H70A 108.8 . . ?
C71 C70 H70B 108.8 . . ?
C70 C71 H71A 108.9 . . ?
C70 C71 H71B 108.9 . . ?
C70 C71 C72 113.4(4) . . ?
H71A C71 H71B 107.7 . . ?
C72 C71 H71A 108.9 . . ?
C72 C71 H71B 108.9 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 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
Cr1 P1 C1 P3 49.66(19) . . . . ?
Cr1 P1 C1 O1 -122.78(19) . . . . ?
Cr1 P1 C2 P2 -49.1(2) . . . . ?
Cr1 P1 C2 O2 121.50(19) . . . . ?
Cr1 P2 C2 P1 49.1(2) . . . . ?
Cr1 P2 C2 O2 -121.38(19) . . . . ?
Cr1 P2 C3 P3 -46.57(19) . . . . ?
Cr1 P2 C3 O3 121.72(18) . . . . ?
Cr1 P3 C1 P1 -49.60(19) . . . . ?
Cr1 P3 C1 O1 122.87(18) . . . . ?
Cr1 P3 C3 P2 46.46(19) . . . . ?
Cr1 P3 C3 O3 -121.44(19) . . . . ?
C1 P1 C2 Cr1 47.49(10) . . . . ?
C1 P1 C2 P2 -1.6(3) . . . . ?
C1 P1 C2 O2 168.99(17) . . . . ?
C1 P3 C3 Cr1 -47.71(10) . . . . ?
C1 P3 C3 P2 -1.2(3) . . . . ?
C1 P3 C3 O3 -169.15(18) . . . . ?
C1 O1 B1 C27 -1.8(4) . . . . ?
C1 O1 B1 C37 -174.9(2) . . . . ?
C2 P1 C1 Cr1 -47.54(11) . . . . ?
C2 P1 C1 P3 2.1(3) . . . . ?
C2 P1 C1 O1 -170.32(17) . . . . ?
C2 P2 C3 Cr1 48.10(10) . . . . ?
C2 P2 C3 P3 1.5(3) . . . . ?
C2 P2 C3 O3 169.82(17) . . . . ?
C2 O2 B2 C47 -175.5(2) . . . . ?
C2 O2 B2 C57 1.8(4) . . . . ?
C3 P2 C2 Cr1 -48.77(11) . . . . ?
C3 P2 C2 P1 0.3(3) . . . . ?
C3 P2 C2 O2 -170.15(17) . . . . ?
C3 P3 C1 Cr1 48.50(10) . . . . ?
C3 P3 C1 P1 -1.1(3) . . . . ?
C3 P3 C1 O1 171.37(17) . . . . ?
C3 O3 B3 C7 8.8(4) . . . . ?
C3 O3 B3 C17 -166.6(2) . . . . ?
C7 C8 C9 C10 51.4(3) . . . . ?
C7 C8 C9 C14 -44.2(3) . . . . ?
C8 C7 C12 C11 10.6(3) . . . . ?
C8 C7 C12 C13 139.5(3) . . . . ?
C8 C7 B3 O3 -55.0(3) . . . . ?
C8 C7 B3 C17 119.9(3) . . . . ?
C8 C9 C10 C11 -85.9(2) . . . . ?
C8 C9 C14 C11 82.1(3) . . . . ?
C8 C9 C14 C15 -40.9(4) . . . . ?
C8 C9 C14 C16 -167.2(3) . . . . ?
C9 C10 C11 C12 87.7(2) . . . . ?
C9 C10 C11 C14 -27.5(2) . . . . ?
C10 C9 C14 C11 -27.3(2) . . . . ?
C10 C9 C14 C15 -150.3(3) . . . . ?
C10 C9 C14 C16 83.4(3) . . . . ?
C10 C11 C12 C7 -55.0(3) . . . . ?
C10 C11 C12 C13 177.5(2) . . . . ?
C10 C11 C14 C9 27.2(2) . . . . ?
C10 C11 C14 C15 149.1(3) . . . . ?
C10 C11 C14 C16 -83.3(3) . . . . ?
C12 C7 C8 C9 -8.8(4) . . . . ?
C12 C7 B3 O3 173.2(2) . . . . ?
C12 C7 B3 C17 -12.0(4) . . . . ?
C12 C11 C14 C9 -80.8(3) . . . . ?
C12 C11 C14 C15 41.0(4) . . . . ?
C12 C11 C14 C16 168.7(2) . . . . ?
C14 C9 C10 C11 27.5(2) . . . . ?
C14 C11 C12 C7 40.6(3) . . . . ?
C14 C11 C12 C13 -86.9(3) . . . . ?
C17 C18 C19 C20 -57.6(3) . . . . ?
C17 C18 C19 C24 38.6(3) . . . . ?
C18 C17 C22 C21 -9.4(3) . . . . ?
C18 C17 B3 O3 -32.3(3) . . . . ?
C18 C17 B3 C7 152.4(2) . . . . ?
C18 C19 C20 C21 89.0(2) . . . . ?
C18 C19 C24 C21 -81.6(3) . . . . ?
C18 C19 C24 C25 38.7(4) . . . . ?
C18 C19 C24 C26 167.4(3) . . . . ?
C19 C20 C21 C22 -84.4(3) . . . . ?
C19 C20 C21 C24 27.1(2) . . . . ?
C20 C19 C24 C21 26.9(2) . . . . ?
C20 C19 C24 C25 147.2(3) . . . . ?
C20 C19 C24 C26 -84.1(3) . . . . ?
C20 C21 C22 C17 50.1(3) . . . . ?
C20 C21 C24 C19 -26.7(2) . . . . ?
C20 C21 C24 C25 -151.2(3) . . . . ?
C20 C21 C24 C26 83.7(3) . . . . ?
C22 C17 C18 C19 12.7(3) . . . . ?
C22 C17 C18 C23 139.7(2) . . . . ?
C22 C17 B3 O3 94.0(3) . . . . ?
C22 C17 B3 C7 -81.3(3) . . . . ?
C22 C21 C24 C19 82.9(3) . . . . ?
C22 C21 C24 C25 -41.6(4) . . . . ?
C22 C21 C24 C26 -166.7(3) . . . . ?
C23 C18 C19 C20 176.5(2) . . . . ?
C23 C18 C19 C24 -87.3(3) . . . . ?
C24 C19 C20 C21 -27.0(2) . . . . ?
C24 C21 C22 C17 -45.1(3) . . . . ?
C27 C28 C29 C30 -57.8(3) . . . . ?
C27 C28 C29 C33 38.1(3) . . . . ?
C28 C27 C32 C31 -12.3(3) . . . . ?
C28 C27 B1 O1 133.4(3) . . . . ?
C28 C27 B1 C37 -54.2(3) . . . . ?
C28 C29 C30 C31 88.8(2) . . . . ?
C28 C29 C33 C31 -80.8(3) . . . . ?
C28 C29 C33 C34 169.2(2) . . . . ?
C28 C29 C33 C35 41.4(4) . . . . ?
C29 C30 C31 C32 -85.9(2) . . . . ?
C29 C30 C31 C33 27.3(2) . . . . ?
C30 C29 C33 C31 27.0(2) . . . . ?
C30 C29 C33 C34 -82.9(3) . . . . ?
C30 C29 C33 C35 149.3(3) . . . . ?
C30 C31 C32 C27 52.7(3) . . . . ?
C30 C31 C33 C29 -27.0(2) . . . . ?
C30 C31 C33 C34 83.3(3) . . . . ?
C30 C31 C33 C35 -150.8(3) . . . . ?
C32 C27 C28 C29 14.6(3) . . . . ?
C32 C27 C28 C36 141.9(2) . . . . ?
C32 C27 B1 O1 -98.6(3) . . . . ?
C32 C27 B1 C37 73.8(3) . . . . ?
C32 C31 C33 C29 82.1(3) . . . . ?
C32 C31 C33 C34 -167.7(3) . . . . ?
C32 C31 C33 C35 -41.7(4) . . . . ?
C33 C29 C30 C31 -27.2(2) . . . . ?
C33 C31 C32 C27 -42.9(3) . . . . ?
C36 C28 C29 C30 176.5(2) . . . . ?
C36 C28 C29 C33 -87.6(3) . . . . ?
C37 C38 C43 C42 -56.7(3) . . . . ?
C37 C38 C43 C44 38.7(3) . . . . ?
C37 C40 C41 C42 51.4(3) . . . . ?
C37 C40 C41 C44 -44.4(3) . . . . ?
C38 C37 C40 C41 -9.9(3) . . . . ?
C38 C37 B1 O1 -54.8(3) . . . . ?
C38 C37 B1 C27 132.3(3) . . . . ?
C38 C43 C44 C41 -81.0(3) . . . . ?
C38 C43 C44 C45 41.3(4) . . . . ?
C38 C43 C44 C46 168.8(3) . . . . ?
C39 C38 C43 C42 177.3(3) . . . . ?
C39 C38 C43 C44 -87.3(3) . . . . ?
C40 C37 C38 C39 139.6(3) . . . . ?
C40 C37 C38 C43 12.3(3) . . . . ?
C40 C37 B1 O1 72.2(3) . . . . ?
C40 C37 B1 C27 -100.6(3) . . . . ?
C40 C41 C42 C43 -85.5(3) . . . . ?
C40 C41 C44 C43 82.5(3) . . . . ?
C40 C41 C44 C45 -41.8(4) . . . . ?
C40 C41 C44 C46 -167.6(3) . . . . ?
C41 C42 C43 C38 88.7(2) . . . . ?
C41 C42 C43 C44 -26.7(2) . . . . ?
C42 C41 C44 C43 -26.7(2) . . . . ?
C42 C41 C44 C45 -151.0(3) . . . . ?
C42 C41 C44 C46 83.1(3) . . . . ?
C42 C43 C44 C41 26.7(2) . . . . ?
C42 C43 C44 C45 149.0(3) . . . . ?
C42 C43 C44 C46 -83.5(3) . . . . ?
C44 C41 C42 C43 27.0(2) . . . . ?
C47 C48 C49 C50 -56.1(3) . . . . ?
C47 C48 C49 C54 39.4(3) . . . . ?
C48 C47 C52 C51 -9.4(3) . . . . ?
C48 C47 B2 O2 -39.6(3) . . . . ?
C48 C47 B2 C57 143.4(3) . . . . ?
C48 C49 C50 C51 88.5(2) . . . . ?
C48 C49 C54 C51 -80.8(3) . . . . ?
C48 C49 C54 C55 40.7(4) . . . . ?
C48 C49 C54 C56 167.9(2) . . . . ?
C49 C50 C51 C52 -85.8(2) . . . . ?
C49 C50 C51 C54 26.9(2) . . . . ?
C50 C49 C54 C51 26.6(2) . . . . ?
C50 C49 C54 C55 148.2(3) . . . . ?
C50 C49 C54 C56 -84.7(3) . . . . ?
C50 C51 C52 C47 51.0(3) . . . . ?
C50 C51 C54 C49 -26.6(2) . . . . ?
C50 C51 C54 C55 -150.4(3) . . . . ?
C50 C51 C54 C56 83.3(3) . . . . ?
C52 C47 C48 C49 11.8(3) . . . . ?
C52 C47 C48 C53 139.2(2) . . . . ?
C52 C47 B2 O2 87.4(3) . . . . ?
C52 C47 B2 C57 -89.7(3) . . . . ?
C52 C51 C54 C49 82.4(2) . . . . ?
C52 C51 C54 C55 -41.4(3) . . . . ?
C52 C51 C54 C56 -167.7(2) . . . . ?
C53 C48 C49 C50 177.7(2) . . . . ?
C53 C48 C49 C54 -86.7(3) . . . . ?
C54 C49 C50 C51 -26.9(2) . . . . ?
C54 C51 C52 C47 -44.5(3) . . . . ?
C57 C58 C63 C62 -42.1(3) . . . . ?
C57 C58 C63 C66 53.2(3) . . . . ?
C57 C59 C61 C62 35.5(3) . . . . ?
C57 C59 C61 C66 -59.2(3) . . . . ?
C58 C57 C59 C60 144.1(3) . . . . ?
C58 C57 C59 C61 17.1(3) . . . . ?
C58 C57 B2 O2 -63.8(3) . . . . ?
C58 C57 B2 C47 113.1(3) . . . . ?
C58 C63 C66 C61 -84.9(3) . . . . ?
C59 C57 C58 C63 -14.2(4) . . . . ?
C59 C57 B2 O2 163.3(2) . . . . ?
C59 C57 B2 C47 -19.8(4) . . . . ?
C59 C61 C62 C63 -80.3(3) . . . . ?
C59 C61 C62 C64 41.9(4) . . . . ?
C59 C61 C62 C65 168.0(3) . . . . ?
C59 C61 C66 C63 88.2(2) . . . . ?
C60 C59 C61 C62 -90.2(3) . . . . ?
C60 C59 C61 C66 175.1(3) . . . . ?
C61 C62 C63 C58 82.2(3) . . . . ?
C61 C62 C63 C66 -27.1(2) . . . . ?
C62 C61 C66 C63 -27.1(2) . . . . ?
C62 C63 C66 C61 27.4(2) . . . . ?
C64 C62 C63 C58 -42.8(4) . . . . ?
C64 C62 C63 C66 -152.1(3) . . . . ?
C65 C62 C63 C58 -167.6(2) . . . . ?
C65 C62 C63 C66 83.1(3) . . . . ?
C66 C61 C62 C63 27.0(2) . . . . ?
C66 C61 C62 C64 149.2(3) . . . . ?
C66 C61 C62 C65 -84.7(3) . . . . ?
B1 O1 C1 Cr1 -178.40(19) . . . . ?
B1 O1 C1 P1 -91.0(2) . . . . ?
B1 O1 C1 P3 94.3(2) . . . . ?
B1 C27 C28 C29 138.3(2) . . . . ?
B1 C27 C28 C36 -94.3(3) . . . . ?
B1 C27 C32 C31 -140.6(2) . . . . ?
B1 C37 C38 C39 -96.4(3) . . . . ?
B1 C37 C38 C43 136.3(2) . . . . ?
B1 C37 C40 C41 -136.6(2) . . . . ?
B2 O2 C2 Cr1 -167.5(2) . . . . ?
B2 O2 C2 P1 106.8(2) . . . . ?
B2 O2 C2 P2 -79.9(3) . . . . ?
B2 C47 C48 C49 134.3(2) . . . . ?
B2 C47 C48 C53 -98.3(3) . . . . ?
B2 C47 C52 C51 -136.4(2) . . . . ?
B2 C57 C58 C63 -148.0(2) . . . . ?
B2 C57 C59 C60 -84.0(3) . . . . ?
B2 C57 C59 C61 148.9(2) . . . . ?
B3 O3 C3 Cr1 -160.2(2) . . . . ?
B3 O3 C3 P2 115.8(3) . . . . ?
B3 O3 C3 P3 -72.6(3) . . . . ?
B3 C7 C8 C9 -140.8(3) . . . . ?
B3 C7 C12 C11 141.9(2) . . . . ?
B3 C7 C12 C13 -89.1(3) . . . . ?
B3 C17 C18 C19 132.8(2) . . . . ?
B3 C17 C18 C23 -100.1(3) . . . . ?
B3 C17 C22 C21 -137.3(3) . . . . ?
C67 C68 C69 C70 176.3(4) . . . . ?
C68 C69 C70 C71 60.4(5) . . . . ?
C69 C70 C71 C72 176.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_asa_mop3c3oh3_4_0m
_database_code_depnum_ccdc_archive 'CCDC 2234734'
loop_
_audit_author_name
_audit_author_address
'Michael Woerle'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2023-01-31 deposited with the CCDC.	2023-02-03 downloaded from the CCDC.
;
_audit_creation_date             2023-01-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(C2 H Mo0.333 O2 P), 6(C4 H10 O)'
_chemical_formula_sum            'C30 H63 Mo O12 P3'
_chemical_formula_weight         804.65
_chemical_melting_point          ?
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'
Mo Mo -1.6832 0.6857 '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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   16.0345(8)
_cell_length_b                   16.0345(8)
_cell_length_c                   86.937(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     19357(2)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    9810
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      38.36
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.913
_exptl_absorpt_coefficient_mu    0.465
_exptl_absorpt_correction_T_max  0.7475
_exptl_absorpt_correction_T_min  0.6864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0766 before and 0.0687 after correction. The Ratio of minimum to maximum transmission is 0.9183. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7668
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       104
_diffrn_reflns_limit_l_min       -104
_diffrn_reflns_number            58574
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.345
_diffrn_reflns_theta_min         2.108
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'CPAD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'kappa-stage diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7230
_reflns_number_total             7899
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         6.314
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7899
_refine_ls_number_restraints     140
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0637
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0658P)²+321.1297P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1629
_refine_ls_wR_factor_ref         0.1663
_refine_special_details          
;
In the layered structure, occasional 
stacking faults appear with a frequency 
of a few percent, resulting in fairly large 
residual electron density peaks. 
The two strongest ones are at the positions 
2/3 1/3 0.3129 (6.31 e-/A3) and
2/3 1/3 0.2313 (4.20 e-/A3). 
We assume that these peaks are caused by 
the metal atoms located within the irregular 
layers and therefore their occupancies 
reflect the frequency of the occurrence 
of stacking faults compared to regular layers. 
These two strongest residual electron density 
peaks can be described by Mo-atoms with an 
occupancy of about 5 and 3 percent. 
The R1-value drops only by 0.7 percent when 
including the two strongest residual peaks 
as partially occupied Mo positions into the 
refined model. Therefore, we do not expect a 
major bias to the accuracy and precision of the 
structural model when omitting these apparent 
atomic positions from the refinement.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O13-C11A
 1.49 with sigma of 0.02
 C11A-C13A = C11A-C14A = C11A-C12A
 1.52 with sigma of 0.02
 O13A-C11
 1.49 with sigma of 0.02
 C11-C12 = C11-C13 = C11-C14
 1.52 with sigma of 0.02
 O13A-C13
 2.49 with sigma of 0.04
 O13-C12A
 2.43 with sigma of 0.04
 O13-C13A
 2.34 with sigma of 0.04
 O13A-C12
 2.34 with sigma of 0.04
 O13A-C14
 2.43 with sigma of 0.04
 O13-C14A
 2.49 with sigma of 0.04
 O13A-C12 \\sim O13A-C13 \\sim O13A-C14
 with sigma of 0.04
 O13-C13A \\sim O13-C14A \\sim O13-C12A
 with sigma of 0.04
 C11-C12 \\sim C11-C13 \\sim C11-C14
 with sigma of 0.02
 C11A-C13A \\sim C11A-C14A \\sim C11A-C12A
 with sigma of 0.02
 C12-C13 \\sim C13-C14 \\sim C14-C12
 with sigma of 0.04
 C13A-C14A \\sim C14A-C12A \\sim C12A-C13A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O13A \\sim C11 \\sim C12 \\sim C13 \\sim C14: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O13 \\sim C11A \\sim C12A \\sim C13A \\sim C14A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
Uanis(O13A) = Uanis(O13)
Uanis(C11A) = Uanis(C11)
4. Rigid body (RIGU) restrains
 O13A, C11, C12, C13, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O13, C11A, C12A, C13A, C14A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O13A)=Sof(H13D)=Sof(C11)=Sof(C12)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C13)=
 Sof(H13E)=Sof(H13F)=Sof(H13G)=Sof(C14)=Sof(H14D)=Sof(H14E)=Sof(H14F)=1-FVAR(1)
 Sof(O13)=Sof(H13)=Sof(C11A)=Sof(C12A)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C13A)=
 Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14A)=Sof(H14A)=Sof(H14B)=Sof(H14C)=FVAR(1)
6.a Tetrahedral OH refined with riding coordinates:
 O13(H13), O13A(H13D)
6.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C15(H15A,H15B,H15C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C),
 C12A(H12A,H12B,H12C), C13A(H13A,H13B,H13C), C14A(H14A,H14B,H14C), C12(H12D,
 H12E,H12F), C13(H13E,H13F,H13G), C14(H14D,H14E,H14F)
6.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2), O3(H3), O8(H8), O9(H9), O10(H10), O11(H11), O12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.000000 0.000000 0.31765(2) 0.01456(17) Uani 1 3 d S T P . .
Mo2 Mo 0.000000 0.000000 0.23667(2) 0.01052(16) Uani 1 3 d S T P . .
Mo3 Mo 0.333333 0.666667 0.20767(2) 0.01116(16) Uani 1 3 d S T P . .
P1 P 0.10199(8) -0.02845(9) 0.29661(2) 0.0197(3) Uani 1 1 d . . . . .
P2 P 0.11001(8) 0.12598(7) 0.25759(2) 0.0137(2) Uani 1 1 d . . . . .
P3 P 0.46204(8) 0.68964(8) 0.18667(2) 0.0133(2) Uani 1 1 d . . . . .
O1 O 0.2051(2) 0.1560(2) 0.29782(4) 0.0243(7) Uani 1 1 d . . . . .
H1 H 0.211005 0.210113 0.295964 0.036 Uiso 1 1 calc R U . . .
O2 O 0.1939(2) 0.0191(2) 0.25657(4) 0.0173(6) Uani 1 1 d . . . . .
H2 H 0.237575 0.076968 0.257304 0.026 Uiso 1 1 calc R U . . .
O3 O 0.3698(2) 0.5023(2) 0.18802(4) 0.0178(6) Uani 1 1 d . . . . .
H3 H 0.328179 0.455470 0.182909 0.027 Uiso 1 1 calc R U . . .
O4 O 0.1886(3) 0.1306(3) 0.33637(5) 0.0371(9) Uani 1 1 d . . . . .
O5 O -0.1455(2) -0.1767(2) 0.21667(4) 0.0254(7) Uani 1 1 d . . . . .
O6 O 0.3780(2) 0.5299(2) 0.22768(4) 0.0248(7) Uani 1 1 d . . . . .
O8 O 0.3918(3) 0.1865(3) 0.29128(4) 0.0302(8) Uani 1 1 d . . . . .
H8 H 0.333487 0.160668 0.293765 0.045 Uiso 1 1 calc R U . . .
O9 O 0.3523(2) 0.1758(2) 0.26061(4) 0.0261(8) Uani 1 1 d . . . . .
H9 H 0.376111 0.186346 0.269492 0.039 Uiso 1 1 calc R U . . .
O10 O 0.1353(3) 0.3540(2) 0.26847(4) 0.0239(7) Uani 1 1 d . . . . .
H10 H 0.088756 0.298578 0.266732 0.036 Uiso 1 1 calc R U . . .
O11 O 0.5409(3) 0.5058(3) 0.18465(4) 0.0333(9) Uani 1 1 d . . . . .
H11 H 0.501576 0.524355 0.186729 0.050 Uiso 1 1 calc R U . . .
O12 O 0.2303(3) 0.3281(3) 0.17873(4) 0.0344(9) Uani 1 1 d . . . . .
H12 H 0.223551 0.307850 0.169648 0.052 Uiso 1 1 calc R U . . .
C1 C 0.1091(3) 0.0859(3) 0.29679(5) 0.0211(10) Uani 1 1 d . . . . .
C2 C 0.1054(3) 0.0132(3) 0.25743(5) 0.0133(8) Uani 1 1 d . . . . .
C3 C 0.3527(3) 0.5778(3) 0.18694(5) 0.0133(8) Uani 1 1 d . . . . .
C4 C 0.1174(4) 0.0821(4) 0.33009(6) 0.0269(11) Uani 1 1 d . . . . .
C5 C -0.0917(3) -0.1102(3) 0.22380(5) 0.0177(9) Uani 1 1 d . . . . .
C6 C 0.3608(3) 0.5805(3) 0.22055(5) 0.0168(9) Uani 1 1 d . . . . .
C7 C 0.3713(4) 0.0403(4) 0.30336(8) 0.0421(14) Uani 1 1 d . . . . .
H7A H 0.315846 0.030878 0.309467 0.063 Uiso 1 1 calc R U . . .
H7B H 0.405603 0.013236 0.308882 0.063 Uiso 1 1 calc R U . . .
H7C H 0.348857 0.007674 0.293423 0.063 Uiso 1 1 calc R U . . .
C8 C 0.4388(4) 0.1476(4) 0.30072(6) 0.0300(12) Uani 1 1 d . . . . .
C9 C 0.5295(4) 0.1690(5) 0.29171(8) 0.0451(16) Uani 1 1 d . . . . .
H9A H 0.511158 0.138812 0.281539 0.068 Uiso 1 1 calc R U . . .
H9B H 0.564633 0.143051 0.297308 0.068 Uiso 1 1 calc R U . . .
H9C H 0.570812 0.238769 0.290525 0.068 Uiso 1 1 calc R U . . .
C10 C 0.4678(5) 0.2023(5) 0.31574(8) 0.0494(17) Uani 1 1 d . . . . .
H10A H 0.410297 0.194674 0.320993 0.074 Uiso 1 1 calc R U . . .
H10B H 0.512011 0.270745 0.313694 0.074 Uiso 1 1 calc R U . . .
H10C H 0.499851 0.177022 0.322284 0.074 Uiso 1 1 calc R U . . .
C15 C 0.4042(7) 0.3428(5) 0.25827(9) 0.067(2) Uani 1 1 d . . . . .
H15A H 0.337673 0.329905 0.258332 0.101 Uiso 1 1 calc R U . . .
H15B H 0.444641 0.401480 0.252349 0.101 Uiso 1 1 calc R U . . .
H15C H 0.428174 0.351452 0.268857 0.101 Uiso 1 1 calc R U . . .
C16 C 0.4075(3) 0.2599(4) 0.25108(5) 0.0250(10) Uani 1 1 d . . . . .
C17 C 0.3590(5) 0.2346(5) 0.23556(7) 0.0490(17) Uani 1 1 d . . . . .
H17A H 0.359998 0.178278 0.231417 0.074 Uiso 1 1 calc R U . . .
H17B H 0.393365 0.289207 0.228536 0.074 Uiso 1 1 calc R U . . .
H17C H 0.292184 0.219925 0.236646 0.074 Uiso 1 1 calc R U . . .
C18 C 0.5105(5) 0.2788(7) 0.25030(10) 0.076(3) Uani 1 1 d . . . . .
H18A H 0.550058 0.337008 0.244217 0.114 Uiso 1 1 calc R U . . .
H18B H 0.510881 0.223797 0.245453 0.114 Uiso 1 1 calc R U . . .
H18C H 0.536918 0.287767 0.260725 0.114 Uiso 1 1 calc R U . . .
C19 C 0.1523(4) 0.3774(4) 0.24074(6) 0.0296(11) Uani 1 1 d . . . . .
H19A H 0.206665 0.365655 0.241229 0.044 Uiso 1 1 calc R U . . .
H19B H 0.163401 0.423453 0.232483 0.044 Uiso 1 1 calc R U . . .
H19C H 0.092915 0.316696 0.238658 0.044 Uiso 1 1 calc R U . . .
C20 C 0.1430(3) 0.4185(3) 0.25607(5) 0.0196(9) Uani 1 1 d . . . . .
C21 C 0.0546(4) 0.4301(4) 0.25642(7) 0.0343(12) Uani 1 1 d . . . . .
H21A H -0.003197 0.367437 0.254653 0.051 Uiso 1 1 calc R U . . .
H21B H 0.059899 0.475220 0.248361 0.051 Uiso 1 1 calc R U . . .
H21C H 0.049979 0.455054 0.266485 0.051 Uiso 1 1 calc R U . . .
C22 C 0.2341(4) 0.5128(3) 0.25937(6) 0.0248(10) Uani 1 1 d . . . . .
H22A H 0.229611 0.535974 0.269596 0.037 Uiso 1 1 calc R U . . .
H22B H 0.242013 0.560600 0.251613 0.037 Uiso 1 1 calc R U . . .
H22C H 0.289610 0.502885 0.259031 0.037 Uiso 1 1 calc R U . . .
C23 C 0.6058(4) 0.5270(4) 0.19740(6) 0.0293(11) Uani 1 1 d . . . . .
C24 C 0.6543(7) 0.6304(5) 0.20103(13) 0.093(4) Uani 1 1 d . . . . .
H24A H 0.686398 0.667689 0.191783 0.139 Uiso 1 1 calc R U . . .
H24B H 0.702282 0.644999 0.209118 0.139 Uiso 1 1 calc R U . . .
H24C H 0.606696 0.647259 0.204588 0.139 Uiso 1 1 calc R U . . .
C25 C 0.5447(5) 0.4614(7) 0.21083(8) 0.062(2) Uani 1 1 d . . . . .
H25A H 0.494969 0.477144 0.213647 0.094 Uiso 1 1 calc R U . . .
H25B H 0.586303 0.471626 0.219722 0.094 Uiso 1 1 calc R U . . .
H25C H 0.514001 0.393805 0.207622 0.094 Uiso 1 1 calc R U . . .
C26 C 0.6773(5) 0.4957(5) 0.19315(8) 0.0449(15) Uani 1 1 d . . . . .
H26A H 0.642691 0.427119 0.190465 0.067 Uiso 1 1 calc R U . . .
H26B H 0.720001 0.506241 0.201896 0.067 Uiso 1 1 calc R U . . .
H26C H 0.715567 0.533306 0.184312 0.067 Uiso 1 1 calc R U . . .
C27 C 0.2096(4) 0.2881(4) 0.20531(6) 0.0293(11) Uani 1 1 d . . . . .
H27A H 0.273013 0.343795 0.207498 0.044 Uiso 1 1 calc R U . . .
H27B H 0.194992 0.237462 0.212917 0.044 Uiso 1 1 calc R U . . .
H27C H 0.160547 0.307436 0.205850 0.044 Uiso 1 1 calc R U . . .
C28 C 0.2098(3) 0.2501(3) 0.18931(6) 0.0232(10) Uani 1 1 d . . . . .
C29 C 0.2882(5) 0.2239(5) 0.18767(8) 0.0423(15) Uani 1 1 d . . . . .
H29A H 0.288147 0.201972 0.177148 0.064 Uiso 1 1 calc R U . . .
H29B H 0.276211 0.172246 0.194924 0.064 Uiso 1 1 calc R U . . .
H29C H 0.350974 0.280523 0.189898 0.064 Uiso 1 1 calc R U . . .
C30 C 0.1119(4) 0.1664(4) 0.18534(6) 0.0382(14) Uani 1 1 d . . . . .
H30A H 0.063363 0.186215 0.186276 0.057 Uiso 1 1 calc R U . . .
H30B H 0.096134 0.112869 0.192405 0.057 Uiso 1 1 calc R U . . .
H30C H 0.112530 0.145631 0.174756 0.057 Uiso 1 1 calc R U . . .
O13 O 0.2505(9) 0.3275(8) 0.29034(13) 0.0285(12) Uani 0.760(10) 1 d D U P A 1
H13 H 0.204174 0.330740 0.286471 0.043 Uiso 0.760(10) 1 calc R U P A 1
C11A C 0.2999(6) 0.4050(6) 0.30143(10) 0.0278(14) Uani 0.760(10) 1 d D U P A 1
C12A C 0.3430(7) 0.3677(6) 0.31328(10) 0.046(2) Uani 0.760(10) 1 d D U P A 1
H12A H 0.383318 0.346434 0.308076 0.069 Uiso 0.760(10) 1 calc R U P A 1
H12B H 0.291086 0.313444 0.318844 0.069 Uiso 0.760(10) 1 calc R U P A 1
H12C H 0.382342 0.419317 0.320554 0.069 Uiso 0.760(10) 1 calc R U P A 1
C13A C 0.2288(6) 0.4298(8) 0.30818(12) 0.060(3) Uani 0.760(10) 1 d D U P A 1
H13A H 0.261723 0.482866 0.315518 0.090 Uiso 0.760(10) 1 calc R U P A 1
H13B H 0.177799 0.373394 0.313489 0.090 Uiso 0.760(10) 1 calc R U P A 1
H13C H 0.200467 0.449346 0.299935 0.090 Uiso 0.760(10) 1 calc R U P A 1
C14A C 0.3811(5) 0.4904(5) 0.29331(9) 0.041(2) Uani 0.760(10) 1 d D U P A 1
H14A H 0.421858 0.469929 0.288006 0.061 Uiso 0.760(10) 1 calc R U P A 1
H14B H 0.419815 0.540287 0.300868 0.061 Uiso 0.760(10) 1 calc R U P A 1
H14C H 0.354417 0.516248 0.285795 0.061 Uiso 0.760(10) 1 calc R U P A 1
O13A O 0.246(3) 0.333(3) 0.2912(4) 0.0285(12) Uani 0.240(10) 1 d D U P A 2
H13D H 0.217066 0.351597 0.285291 0.043 Uiso 0.240(10) 1 calc R U P A 2
C11 C 0.2897(17) 0.4027(18) 0.3040(3) 0.0278(14) Uani 0.240(10) 1 d D U P A 2
C12 C 0.3826(18) 0.403(2) 0.3076(4) 0.052(6) Uani 0.240(10) 1 d D U P A 2
H12D H 0.420370 0.415471 0.298153 0.078 Uiso 0.240(10) 1 calc R U P A 2
H12E H 0.367439 0.340398 0.311828 0.078 Uiso 0.240(10) 1 calc R U P A 2
H12F H 0.419912 0.453659 0.315143 0.078 Uiso 0.240(10) 1 calc R U P A 2
C13 C 0.2207(18) 0.3680(18) 0.3175(3) 0.044(5) Uani 0.240(10) 1 d D U P A 2
H13E H 0.155120 0.345711 0.313858 0.066 Uiso 0.240(10) 1 calc R U P A 2
H13F H 0.239349 0.421052 0.324826 0.066 Uiso 0.240(10) 1 calc R U P A 2
H13G H 0.223116 0.314819 0.322670 0.066 Uiso 0.240(10) 1 calc R U P A 2
C14 C 0.309(2) 0.5001(16) 0.2983(3) 0.050(6) Uani 0.240(10) 1 d D U P A 2
H14D H 0.248277 0.495125 0.294915 0.075 Uiso 0.240(10) 1 calc R U P A 2
H14E H 0.354368 0.521108 0.289740 0.075 Uiso 0.240(10) 1 calc R U P A 2
H14F H 0.336179 0.547081 0.306728 0.075 Uiso 0.240(10) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 P1 2.6405(13) . ?
Mo1 P1 2.6402(13) 2 ?
Mo1 P1 2.6402(13) 3 ?
Mo1 C1 2.416(5) . ?
Mo1 C1 2.416(5) 2 ?
Mo1 C1 2.416(5) 3 ?
Mo1 C4 1.992(5) 2 ?
Mo1 C4 1.992(5) . ?
Mo1 C4 1.992(5) 3 ?
Mo2 P2 2.6340(11) . ?
Mo2 P2 2.6340(11) 2 ?
Mo2 P2 2.6340(11) 3 ?
Mo2 C2 2.409(4) 2 ?
Mo2 C2 2.409(4) . ?
Mo2 C2 2.409(4) 3 ?
Mo2 C5 1.985(5) 3 ?
Mo2 C5 1.985(5) . ?
Mo2 C5 1.985(5) 2 ?
Mo3 P3 2.6393(11) 2_665 ?
Mo3 P3 2.6391(11) . ?
Mo3 P3 2.6393(11) 3_565 ?
Mo3 C3 2.411(4) 2_665 ?
Mo3 C3 2.412(4) . ?
Mo3 C3 2.411(4) 3_565 ?
Mo3 C6 1.991(5) . ?
Mo3 C6 1.991(5) 2_665 ?
Mo3 C6 1.991(5) 3_565 ?
P1 C1 1.763(5) 3 ?
P1 C1 1.779(5) . ?
P2 C2 1.768(4) 2 ?
P2 C2 1.772(4) . ?
P3 C3 1.773(4) . ?
P3 C3 1.775(4) 2_665 ?
O1 H1 0.8400 . ?
O1 C1 1.382(6) . ?
O2 H2 0.8400 . ?
O2 C2 1.377(5) . ?
O3 H3 0.8400 . ?
O3 C3 1.372(5) . ?
O4 C4 1.149(6) . ?
O5 C5 1.159(6) . ?
O6 C6 1.159(6) . ?
O8 H8 0.8400 . ?
O8 C8 1.450(6) . ?
O9 H9 0.8400 . ?
O9 C16 1.449(6) . ?
O10 H10 0.8400 . ?
O10 C20 1.457(5) . ?
O11 H11 0.8400 . ?
O11 C23 1.441(6) . ?
O12 H12 0.8400 . ?
O12 C28 1.451(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C8 1.524(8) . ?
C8 C9 1.532(8) . ?
C8 C10 1.512(8) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C16 1.493(9) . ?
C16 C17 1.508(7) . ?
C16 C18 1.525(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C20 1.527(7) . ?
C20 C21 1.519(7) . ?
C20 C22 1.514(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.471(9) . ?
C23 C25 1.549(9) . ?
C23 C26 1.509(8) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 C28 1.520(7) . ?
C28 C29 1.519(7) . ?
C28 C30 1.510(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O13 H13 0.8400 . ?
O13 C11A 1.455(8) . ?
C11A C12A 1.519(9) . ?
C11A C13A 1.502(9) . ?
C11A C14A 1.511(9) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
O13A H13D 0.8400 . ?
O13A C11 1.478(18) . ?
C11 C12 1.518(13) . ?
C11 C13 1.518(13) . ?
C11 C14 1.516(13) . ?
C12 H12D 0.9800 . ?
C12 H12E 0.9800 . ?
C12 H12F 0.9800 . ?
C13 H13E 0.9800 . ?
C13 H13F 0.9800 . ?
C13 H13G 0.9800 . ?
C14 H14D 0.9800 . ?
C14 H14E 0.9800 . ?
C14 H14F 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
P1 Mo1 P1 77.34(4) 2 . ?
P1 Mo1 P1 77.34(4) 3 2 ?
P1 Mo1 P1 77.34(4) 3 . ?
C1 Mo1 P1 40.89(12) 2 2 ?
C1 Mo1 P1 40.51(11) . 2 ?
C1 Mo1 P1 40.51(11) 3 . ?
C1 Mo1 P1 40.89(11) 3 3 ?
C1 Mo1 P1 40.51(11) 2 3 ?
C1 Mo1 P1 87.53(12) 2 . ?
C1 Mo1 P1 40.89(11) . . ?
C1 Mo1 P1 87.53(12) . 3 ?
C1 Mo1 P1 87.53(12) 3 2 ?
C1 Mo1 C1 69.80(18) 2 . ?
C1 Mo1 C1 69.80(18) 3 . ?
C1 Mo1 C1 69.80(18) 3 2 ?
C4 Mo1 P1 168.38(15) . 3 ?
C4 Mo1 P1 96.95(14) 2 3 ?
C4 Mo1 P1 168.38(15) 3 2 ?
C4 Mo1 P1 91.60(16) 3 3 ?
C4 Mo1 P1 91.60(15) . . ?
C4 Mo1 P1 96.94(14) . 2 ?
C4 Mo1 P1 91.60(15) 2 2 ?
C4 Mo1 P1 168.38(15) 2 . ?
C4 Mo1 P1 96.95(14) 3 . ?
C4 Mo1 C1 129.71(19) 2 . ?
C4 Mo1 C1 136.80(18) 3 . ?
C4 Mo1 C1 129.70(19) . 3 ?
C4 Mo1 C1 129.70(19) 3 2 ?
C4 Mo1 C1 81.69(19) . . ?
C4 Mo1 C1 136.80(18) 2 3 ?
C4 Mo1 C1 81.69(18) 3 3 ?
C4 Mo1 C1 136.80(18) . 2 ?
C4 Mo1 C1 81.69(18) 2 2 ?
C4 Mo1 C4 93.3(2) . 2 ?
C4 Mo1 C4 93.3(2) 3 2 ?
C4 Mo1 C4 93.3(2) . 3 ?
P2 Mo2 P2 77.56(4) . 3 ?
P2 Mo2 P2 77.56(4) . 2 ?
P2 Mo2 P2 77.55(4) 3 2 ?
C2 Mo2 P2 40.84(10) 2 2 ?
C2 Mo2 P2 40.75(10) 2 . ?
C2 Mo2 P2 87.77(10) . 2 ?
C2 Mo2 P2 40.75(10) . 3 ?
C2 Mo2 P2 40.75(10) 3 2 ?
C2 Mo2 P2 40.84(10) 3 3 ?
C2 Mo2 P2 40.84(10) . . ?
C2 Mo2 P2 87.76(10) 2 3 ?
C2 Mo2 P2 87.77(10) 3 . ?
C2 Mo2 C2 69.95(16) . 3 ?
C2 Mo2 C2 69.95(16) . 2 ?
C2 Mo2 C2 69.95(16) 3 2 ?
C5 Mo2 P2 96.42(13) 2 3 ?
C5 Mo2 P2 94.00(13) . 3 ?
C5 Mo2 P2 96.42(13) . 2 ?
C5 Mo2 P2 94.00(13) 3 2 ?
C5 Mo2 P2 170.45(13) 2 2 ?
C5 Mo2 P2 170.45(13) . . ?
C5 Mo2 P2 96.42(13) 3 . ?
C5 Mo2 P2 94.00(13) 2 . ?
C5 Mo2 P2 170.45(13) 3 3 ?
C5 Mo2 C2 132.51(16) 2 2 ?
C5 Mo2 C2 82.89(16) 3 2 ?
C5 Mo2 C2 135.68(16) . 2 ?
C5 Mo2 C2 135.69(16) 2 3 ?
C5 Mo2 C2 82.89(16) 2 . ?
C5 Mo2 C2 132.51(16) . . ?
C5 Mo2 C2 135.68(16) 3 . ?
C5 Mo2 C2 132.51(16) 3 3 ?
C5 Mo2 C2 82.89(16) . 3 ?
C5 Mo2 C5 91.35(18) 3 . ?
C5 Mo2 C5 91.35(18) 2 . ?
C5 Mo2 C5 91.35(18) 3 2 ?
P3 Mo3 P3 77.45(4) . 2_665 ?
P3 Mo3 P3 77.44(4) 2_665 3_565 ?
P3 Mo3 P3 77.45(4) . 3_565 ?
C3 Mo3 P3 87.90(10) 3_565 . ?
C3 Mo3 P3 40.79(10) 3_565 3_565 ?
C3 Mo3 P3 87.90(10) 2_665 3_565 ?
C3 Mo3 P3 40.79(11) . . ?
C3 Mo3 P3 40.79(10) 2_665 2_665 ?
C3 Mo3 P3 40.85(10) . 3_565 ?
C3 Mo3 P3 40.85(10) 2_665 . ?
C3 Mo3 P3 40.85(10) 3_565 2_665 ?
C3 Mo3 P3 87.89(10) . 2_665 ?
C3 Mo3 C3 70.28(16) 2_665 . ?
C3 Mo3 C3 70.28(16) 3_565 2_665 ?
C3 Mo3 C3 70.28(16) 3_565 . ?
C6 Mo3 P3 97.18(13) . 3_565 ?
C6 Mo3 P3 97.18(13) 2_665 . ?
C6 Mo3 P3 93.29(13) 3_565 3_565 ?
C6 Mo3 P3 97.18(12) 3_565 2_665 ?
C6 Mo3 P3 93.29(13) 2_665 2_665 ?
C6 Mo3 P3 170.06(13) 3_565 . ?
C6 Mo3 P3 170.05(13) 2_665 3_565 ?
C6 Mo3 P3 170.05(13) . 2_665 ?
C6 Mo3 P3 93.28(13) . . ?
C6 Mo3 C3 82.65(16) 3_565 3_565 ?
C6 Mo3 C3 136.50(16) 3_565 2_665 ?
C6 Mo3 C3 131.59(16) . 2_665 ?
C6 Mo3 C3 82.65(16) . . ?
C6 Mo3 C3 136.49(16) . 3_565 ?
C6 Mo3 C3 131.59(16) 2_665 3_565 ?
C6 Mo3 C3 131.59(16) 3_565 . ?
C6 Mo3 C3 136.50(16) 2_665 . ?
C6 Mo3 C3 82.65(16) 2_665 2_665 ?
C6 Mo3 C6 91.44(17) 2_665 . ?
C6 Mo3 C6 91.44(17) 3_565 . ?
C6 Mo3 C6 91.44(17) 3_565 2_665 ?
C1 P1 Mo1 62.88(15) 3 . ?
C1 P1 Mo1 62.76(16) . . ?
C1 P1 C1 102.6(3) 3 . ?
C2 P2 Mo2 62.77(13) 2 . ?
C2 P2 Mo2 62.73(14) . . ?
C2 P2 C2 102.5(3) 2 . ?
C3 P3 Mo3 62.69(13) . . ?
C3 P3 Mo3 62.67(13) 2_665 . ?
C3 P3 C3 102.9(3) . 2_665 ?
C1 O1 H1 109.5 . . ?
C2 O2 H2 109.5 . . ?
C3 O3 H3 109.5 . . ?
C8 O8 H8 109.5 . . ?
C16 O9 H9 109.5 . . ?
C20 O10 H10 109.5 . . ?
C23 O11 H11 109.5 . . ?
C28 O12 H12 109.5 . . ?
P1 C1 Mo1 76.35(16) . . ?
P1 C1 Mo1 76.60(18) 2 . ?
P1 C1 P1 137.4(3) 2 . ?
O1 C1 Mo1 127.6(3) . . ?
O1 C1 P1 108.1(3) . . ?
O1 C1 P1 114.5(3) . 2 ?
P2 C2 Mo2 76.49(15) 3 . ?
P2 C2 Mo2 76.42(15) . . ?
P2 C2 P2 137.5(3) 3 . ?
O2 C2 Mo2 128.3(3) . . ?
O2 C2 P2 108.0(3) . 3 ?
O2 C2 P2 114.5(3) . . ?
P3 C3 Mo3 76.51(15) . . ?
P3 C3 Mo3 76.48(15) 3_565 . ?
P3 C3 P3 137.0(3) . 3_565 ?
O3 C3 Mo3 127.7(3) . . ?
O3 C3 P3 111.8(3) . 3_565 ?
O3 C3 P3 111.2(3) . . ?
O4 C4 Mo1 175.4(5) . . ?
O5 C5 Mo2 177.7(4) . . ?
O6 C6 Mo3 178.0(4) . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
O8 C8 C7 110.0(4) . . ?
O8 C8 C9 104.7(4) . . ?
O8 C8 C10 108.3(5) . . ?
C7 C8 C9 112.9(5) . . ?
C10 C8 C7 111.3(5) . . ?
C10 C8 C9 109.3(5) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
O9 C16 C15 108.2(5) . . ?
O9 C16 C17 105.6(4) . . ?
O9 C16 C18 107.9(5) . . ?
C15 C16 C17 111.8(6) . . ?
C15 C16 C18 111.0(6) . . ?
C17 C16 C18 112.0(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
O10 C20 C19 109.3(4) . . ?
O10 C20 C21 108.6(4) . . ?
O10 C20 C22 105.4(4) . . ?
C21 C20 C19 111.7(4) . . ?
C22 C20 C19 110.0(4) . . ?
C22 C20 C21 111.6(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O11 C23 C24 110.1(5) . . ?
O11 C23 C25 106.4(5) . . ?
O11 C23 C26 108.2(4) . . ?
C24 C23 C25 113.7(7) . . ?
C24 C23 C26 111.5(6) . . ?
C26 C23 C25 106.7(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
O12 C28 C27 106.3(4) . . ?
O12 C28 C29 108.5(4) . . ?
O12 C28 C30 108.0(4) . . ?
C27 C28 C29 111.4(5) . . ?
C30 C28 C27 110.8(4) . . ?
C30 C28 C29 111.7(5) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C11A O13 H13 109.5 . . ?
O13 C11A C12A 105.9(7) . . ?
O13 C11A C13A 108.9(7) . . ?
O13 C11A C14A 108.6(7) . . ?
C13A C11A C12A 113.2(8) . . ?
C13A C11A C14A 111.6(8) . . ?
C14A C11A C12A 108.5(7) . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C11A C13A H13A 109.5 . . ?
C11A C13A H13B 109.5 . . ?
C11A C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C11A C14A H14A 109.5 . . ?
C11A C14A H14B 109.5 . . ?
C11A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C11 O13A H13D 109.5 . . ?
O13A C11 C12 104.6(17) . . ?
O13A C11 C13 108.8(18) . . ?
O13A C11 C14 108.0(18) . . ?
C13 C11 C12 112.0(18) . . ?
C14 C11 C12 111.7(18) . . ?
C14 C11 C13 111.3(17) . . ?
C11 C12 H12D 109.5 . . ?
C11 C12 H12E 109.5 . . ?
C11 C12 H12F 109.5 . . ?
H12D C12 H12E 109.5 . . ?
H12D C12 H12F 109.5 . . ?
H12E C12 H12F 109.5 . . ?
C11 C13 H13E 109.5 . . ?
C11 C13 H13F 109.5 . . ?
C11 C13 H13G 109.5 . . ?
H13E C13 H13F 109.5 . . ?
H13E C13 H13G 109.5 . . ?
H13F C13 H13G 109.5 . . ?
C11 C14 H14D 109.5 . . ?
C11 C14 H14E 109.5 . . ?
C11 C14 H14F 109.5 . . ?
H14D C14 H14E 109.5 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 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
Mo1 P1 C1 P1 -52.0(4) . . . 2 ?
Mo1 P1 C1 O1 125.5(4) . . . . ?
Mo2 P2 C2 P2 -51.8(3) . . . 3 ?
Mo2 P2 C2 O2 126.2(3) . . . . ?
Mo3 P3 C3 P3 52.4(3) . . . 3_565 ?
Mo3 P3 C3 O3 -125.6(3) . . . . ?
C1 P1 C1 Mo1 50.2(3) 3 . . . ?
C1 P1 C1 P1 -1.8(6) 3 . . 2 ?
C1 P1 C1 O1 175.64(18) 3 . . . ?
C2 P2 C2 Mo2 50.1(2) 2 . . . ?
C2 P2 C2 P2 -1.7(5) 2 . . 3 ?
C2 P2 C2 O2 176.23(17) 2 . . . ?
C3 P3 C3 Mo3 -49.6(2) 2_665 . . . ?
C3 P3 C3 P3 2.8(5) 2_665 . . 3_565 ?
C3 P3 C3 O3 -175.12(17) 2_665 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT971_asa_mop3c3oh3_4_0m  
;
PROBLEM: Check Calcd Resid. Dens.  2.74Ang From C10             7.00 eA-3  
RESPONSE:
In the layered structure occasional stacking faults occur, 
resulting in residual electron density peaks caused by 
the Mo-atoms within the irregular layers. The residual peaks correspond 
to an occupancy of around 5 and 3 percent Mo for the two strongest ones, 
reflecting the frequency of irregular layers introduced by the stacking faults. 
The R1-value drops only by 0.7 percent when including the two strongest
residual peaks as partially occupied Mo positions into the refined model. 
Therefore, we do not expect a major bias for the accuracy of the 
structural model and we decided to omit these positions from the refinement.
;
_vrf_PLAT094_asa_mop3c3oh3_4_0m  
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       7.28 Report
RESPONSE: ...
;
_vrf_PLAT097_asa_mop3c3oh3_4_0m  
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       6.31 eA-3  
RESPONSE: ...
;
# 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_cu_asa_wp3c3b3_0m
_database_code_depnum_ccdc_archive 'CCDC 2234733'
loop_
_audit_author_name
_audit_author_address
'Michael Woerle'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2023-01-31 deposited with the CCDC.	2023-02-03 downloaded from the CCDC.
;
_audit_creation_date             2023-01-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C66 H102 B3 O6 P3 W)'
_chemical_formula_sum            'C264 H408 B12 O24 P12 W4'
_chemical_formula_weight         5202.64
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.9699(3)
_cell_length_b                   22.1826(6)
_cell_length_c                   27.2092(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7224.7(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9327
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      74.603
_cell_measurement_theta_min      2.570
_shelx_estimated_absorpt_T_max   0.801
_shelx_estimated_absorpt_T_min   0.491
_exptl_absorpt_coefficient_mu    3.925
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1245 before and 0.0606 after correction.
The Ratio of minimum to maximum transmission is 0.8973.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2720
_exptl_crystal_recrystallization_method 'crystallized from hexane/acetonitrile'
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.059
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            95733
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.629
_diffrn_reflns_theta_min         2.570
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker Photon II area detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'CPAD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'kappa-stage diffractometer'
_diffrn_measurement_device_type  
'Bruker D8 Venture Dual Source with Photon II detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'focusing graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.820
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                14562
_reflns_number_total             14746
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.107
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 
;
 Flack x determined using 6428 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     812
_refine_ls_number_reflns         14746
_refine_ls_number_restraints     171
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0265
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0291P)²+6.0105P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0650
_refine_special_details          
;
The voids in the structure contains residual electron
density attributed to strongly disordered  
unidentified solvent and has been treated
using a masked refinement.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C45-C37 \\sim C45A-C37A
 with sigma of 0.01
 C38A-C37A \\sim C38-C37
 with sigma of 0.01
 C37-B2 \\sim C37A-B2
 with sigma of 0.01
 C45-C41 \\sim C45A-C41A
 with sigma of 0.01
 C39A-C38A \\sim C39-C38
 with sigma of 0.01
 C40A-C39A \\sim C40-C39
 with sigma of 0.01
 C41A-C40A \\sim C41-C40
 with sigma of 0.01
 C44-C42 \\sim C44A-C42A
 with sigma of 0.01
 C43-C42 \\sim C43A-C42A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C41) = Uanis(C41A)
Uanis(C37A) = Uanis(C37)
4. Rigid body (RIGU) restrains
 C37, C38, C39, C40, C41, C42, C43, C44, C45, C46, C37A, C38A, C45A, C46A,
 C41A, C39A, C40A, C42A, C43A, C44A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C37A)=Sof(H37A)=Sof(C38A)=Sof(H38C)=Sof(H38D)=Sof(C45A)=Sof(H45A)=
 Sof(C46A)=Sof(H46D)=Sof(H46E)=Sof(H46F)=Sof(C41A)=Sof(H41A)=Sof(C39A)=
 Sof(H39A)=Sof(C40A)=Sof(H40C)=Sof(H40D)=Sof(C42A)=Sof(C43A)=Sof(H43D)=
 Sof(H43E)=Sof(H43F)=Sof(C44A)=Sof(H44D)=Sof(H44E)=Sof(H44F)=1-FVAR(1)
 Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C39)=Sof(H39)=Sof(C40)=
 Sof(H40A)=Sof(H40B)=Sof(C41)=Sof(H41)=Sof(C42)=Sof(C43)=Sof(H43A)=Sof(H43B)=
 Sof(H43C)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C45)=Sof(H45)=Sof(C46)=
 Sof(H46A)=Sof(H46B)=Sof(H46C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C7(H7), C9(H9), C11(H11), C15(H15), C19(H19), C21(H21), C25(H25), C27(H27),
 C29(H29), C31(H31), C35(H35), C37(H37), C39(H39), C41(H41), C45(H45), C47(H47),
  C48(H48), C50(H50), C51(H51), C53(H53), C58(H58), C60(H60), C62(H62),
 C67(H67), C37A(H37A), C45A(H45A), C41A(H41A), C39A(H39A)
6.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10(H10A,H10B), C18(H18A,H18B), C20(H20A,H20B), C28(H28A,H28B),
 C30(H30A,H30B), C38(H38A,H38B), C40(H40A,H40B), C52(H52A,H52B), C54(H54A,H54B),
  C59(H59A,H59B), C63(H63A,H63B), C38A(H38C,H38D), C40A(H40C,H40D)
6.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C33(H33A,H33B,H33C), C34(H34A,
 H34B,H34C), C36(H36A,H36B,H36C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C),
 C46(H46A,H46B,H46C), C49(H49A,H49B,H49C), C56(H56A,H56B,H56C), C57(H57A,H57B,
 H57C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C),
 C46A(H46D,H46E,H46F), C43A(H43D,H43E,H43F), C44A(H44D,H44E,H44F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.81424(2) 0.48716(2) 0.53489(2) 0.01471(5) Uani 1 1 d . . . . .
P1 P 0.85493(9) 0.44785(5) 0.62316(4) 0.01722(19) Uani 1 1 d . . . . .
P2 P 0.65492(8) 0.40784(4) 0.54556(3) 0.01729(19) Uani 1 1 d . . . . .
P3 P 0.66903(8) 0.54841(4) 0.58573(3) 0.01760(19) Uani 1 1 d . . . . .
O1 O 0.8309(2) 0.34717(12) 0.57505(10) 0.0200(6) Uani 1 1 d . . . . .
O2 O 0.5413(2) 0.50231(12) 0.51712(9) 0.0197(6) Uani 1 1 d . . . . .
O3 O 0.8483(2) 0.56551(13) 0.63776(10) 0.0200(6) Uani 1 1 d . . . . .
O4 O 1.0062(3) 0.58455(15) 0.53387(14) 0.0338(7) Uani 1 1 d . . . . .
O5 O 0.9858(3) 0.40166(16) 0.48128(12) 0.0340(8) Uani 1 1 d . . . . .
O6 O 0.7351(3) 0.53398(19) 0.43114(12) 0.0385(8) Uani 1 1 d . . . . .
C1 C 0.7756(3) 0.40260(17) 0.58230(14) 0.0179(7) Uani 1 1 d . . . . .
C2 C 0.6218(3) 0.4852(2) 0.55198(13) 0.0176(7) Uani 1 1 d . . . . .
C3 C 0.7876(3) 0.51826(19) 0.61587(12) 0.0175(7) Uani 1 1 d . . . . .
C4 C 0.9372(3) 0.55004(17) 0.53433(16) 0.0219(7) Uani 1 1 d . . . . .
C5 C 0.9234(4) 0.43198(19) 0.50039(15) 0.0226(8) Uani 1 1 d . . . . .
C6 C 0.7642(3) 0.5177(2) 0.46839(15) 0.0243(8) Uani 1 1 d . . . . .
C7 C 0.6943(4) 0.28683(17) 0.63056(14) 0.0196(7) Uani 1 1 d . . . . .
H7 H 0.631722 0.302985 0.610087 0.024 Uiso 1 1 calc R U . . .
C8 C 0.6979(4) 0.32910(18) 0.67686(15) 0.0242(8) Uani 1 1 d . . . . .
H8A H 0.776741 0.338275 0.684861 0.029 Uiso 1 1 calc R U . . .
H8B H 0.660262 0.367601 0.668798 0.029 Uiso 1 1 calc R U . . .
C9 C 0.6415(4) 0.3013(2) 0.72221(16) 0.0266(9) Uani 1 1 d . . . . .
H9 H 0.638731 0.328056 0.751775 0.032 Uiso 1 1 calc R U . . .
C10 C 0.6942(4) 0.2386(2) 0.73100(15) 0.0280(9) Uani 1 1 d . . . . .
H10A H 0.684628 0.222897 0.764807 0.034 Uiso 1 1 calc R U . . .
H10B H 0.772710 0.234977 0.719875 0.034 Uiso 1 1 calc R U . . .
C11 C 0.6068(4) 0.21494(19) 0.69361(16) 0.0250(9) Uani 1 1 d . . . . .
H11 H 0.575936 0.174121 0.701260 0.030 Uiso 1 1 calc R U . . .
C12 C 0.5301(4) 0.2691(2) 0.70951(17) 0.0274(9) Uani 1 1 d . . . . .
C13 C 0.4483(4) 0.2992(3) 0.6740(2) 0.0406(12) Uani 1 1 d . . . . .
H13A H 0.418627 0.336072 0.688898 0.061 Uiso 1 1 calc R U . . .
H13B H 0.386710 0.271471 0.666799 0.061 Uiso 1 1 calc R U . . .
H13C H 0.487252 0.309353 0.643363 0.061 Uiso 1 1 calc R U . . .
C14 C 0.4641(5) 0.2535(3) 0.7562(2) 0.0378(11) Uani 1 1 d . . . . .
H14A H 0.513169 0.232756 0.779529 0.057 Uiso 1 1 calc R U . . .
H14B H 0.401224 0.227226 0.747690 0.057 Uiso 1 1 calc R U . . .
H14C H 0.435718 0.290671 0.771218 0.057 Uiso 1 1 calc R U . . .
C15 C 0.6594(4) 0.22087(19) 0.64260(16) 0.0246(9) Uani 1 1 d . . . . .
H15 H 0.730185 0.196960 0.643642 0.029 Uiso 1 1 calc R U . . .
C16 C 0.5898(5) 0.1939(2) 0.60151(19) 0.0391(12) Uani 1 1 d . . . . .
H16A H 0.518583 0.215531 0.599141 0.059 Uiso 1 1 calc R U . . .
H16B H 0.575486 0.151267 0.608508 0.059 Uiso 1 1 calc R U . . .
H16C H 0.630294 0.197526 0.570354 0.059 Uiso 1 1 calc R U . . .
C18 C 0.9730(4) 0.2497(2) 0.63105(15) 0.0249(9) Uani 1 1 d . . . . .
H18A H 0.956698 0.288584 0.647404 0.030 Uiso 1 1 calc R U . . .
H18B H 0.960059 0.217131 0.655271 0.030 Uiso 1 1 calc R U . . .
C19 C 1.0956(4) 0.2488(2) 0.61535(15) 0.0261(9) Uani 1 1 d . . . . .
H19 H 1.150728 0.254301 0.642580 0.031 Uiso 1 1 calc R U . . .
C20 C 1.1100(4) 0.2916(2) 0.57150(17) 0.0269(9) Uani 1 1 d . . . . .
H20A H 1.187851 0.305235 0.566124 0.032 Uiso 1 1 calc R U . . .
H20B H 1.057266 0.325977 0.571245 0.032 Uiso 1 1 calc R U . . .
C21 C 1.0741(3) 0.23787(17) 0.53857(16) 0.0211(8) Uani 1 1 d . . . . .
H21 H 1.113987 0.234904 0.506381 0.025 Uiso 1 1 calc R U . . .
C22 C 1.1200(4) 0.1952(2) 0.58022(16) 0.0252(9) Uani 1 1 d . . . . .
C23 C 1.0683(4) 0.1345(2) 0.59178(16) 0.0293(9) Uani 1 1 d . . . . .
H23A H 0.987348 0.139085 0.595530 0.044 Uiso 1 1 calc R U . . .
H23B H 1.100194 0.118800 0.622388 0.044 Uiso 1 1 calc R U . . .
H23C H 1.084005 0.106338 0.564896 0.044 Uiso 1 1 calc R U . . .
C24 C 1.2456(4) 0.1856(2) 0.57368(18) 0.0306(10) Uani 1 1 d . . . . .
H24A H 1.258858 0.159746 0.545062 0.046 Uiso 1 1 calc R U . . .
H24B H 1.276184 0.166263 0.603139 0.046 Uiso 1 1 calc R U . . .
H24C H 1.282242 0.224615 0.568656 0.046 Uiso 1 1 calc R U . . .
C25 C 0.9467(3) 0.24040(17) 0.53499(16) 0.0215(7) Uani 1 1 d . . . . .
H25 H 0.927322 0.279377 0.518610 0.026 Uiso 1 1 calc R U . . .
C26 C 0.8981(4) 0.1899(2) 0.50305(17) 0.0283(9) Uani 1 1 d . . . . .
H26A H 0.927396 0.193492 0.469543 0.042 Uiso 1 1 calc R U . . .
H26B H 0.816496 0.193277 0.502392 0.042 Uiso 1 1 calc R U . . .
H26C H 0.919403 0.150740 0.516788 0.042 Uiso 1 1 calc R U . . .
C27 C 0.3819(3) 0.5061(2) 0.58062(16) 0.0234(8) Uani 1 1 d . . . . .
H27 H 0.438383 0.522953 0.603964 0.028 Uiso 1 1 calc R U . . .
C28 C 0.3756(4) 0.4370(2) 0.59193(16) 0.0245(9) Uani 1 1 d . . . . .
H28A H 0.377313 0.414393 0.560566 0.029 Uiso 1 1 calc R U . . .
H28B H 0.442260 0.425137 0.611198 0.029 Uiso 1 1 calc R U . . .
C29 C 0.2706(4) 0.4195(2) 0.62047(16) 0.0239(8) Uani 1 1 d . . . . .
H29 H 0.265291 0.375819 0.629398 0.029 Uiso 1 1 calc R U . . .
C30 C 0.1682(4) 0.4450(2) 0.59296(17) 0.0287(9) Uani 1 1 d . . . . .
H30A H 0.178235 0.448456 0.556956 0.034 Uiso 1 1 calc R U . . .
H30B H 0.096669 0.425072 0.601285 0.034 Uiso 1 1 calc R U . . .
C31 C 0.1903(4) 0.5039(2) 0.62146(17) 0.0312(9) Uani 1 1 d . . . . .
H31 H 0.121222 0.525871 0.631775 0.037 Uiso 1 1 calc R U . . .
C32 C 0.2444(4) 0.4641(2) 0.66300(17) 0.0302(10) Uani 1 1 d . . . . .
C33 C 0.3394(5) 0.4869(4) 0.69465(18) 0.0507(15) Uani 1 1 d . . . . .
H33A H 0.366151 0.454293 0.715879 0.076 Uiso 1 1 calc R U . . .
H33B H 0.312896 0.520458 0.715008 0.076 Uiso 1 1 calc R U . . .
H33C H 0.400529 0.500843 0.673567 0.076 Uiso 1 1 calc R U . . .
C34 C 0.1555(4) 0.4384(3) 0.6976(2) 0.0409(12) Uani 1 1 d . . . . .
H34A H 0.092301 0.423323 0.678207 0.061 Uiso 1 1 calc R U . . .
H34B H 0.129585 0.470083 0.719884 0.061 Uiso 1 1 calc R U . . .
H34C H 0.187602 0.405202 0.716720 0.061 Uiso 1 1 calc R U . . .
C35 C 0.2710(4) 0.5412(2) 0.5908(2) 0.0321(10) Uani 1 1 d . . . . .
H35 H 0.234348 0.547593 0.558218 0.039 Uiso 1 1 calc R U . . .
C36 C 0.2949(6) 0.6036(3) 0.6116(3) 0.0560(18) Uani 1 1 d . . . . .
H36A H 0.330427 0.599640 0.643940 0.084 Uiso 1 1 calc R U . . .
H36B H 0.224739 0.625975 0.615016 0.084 Uiso 1 1 calc R U . . .
H36C H 0.345057 0.625385 0.589375 0.084 Uiso 1 1 calc R U . . .
C37 C 0.358(3) 0.5449(18) 0.4848(13) 0.029(3) Uani 0.39(3) 1 d D . P A 1
H37 H 0.313801 0.577024 0.501950 0.035 Uiso 0.39(3) 1 calc R U P A 1
C38 C 0.265(3) 0.5030(18) 0.4632(9) 0.035(6) Uani 0.39(3) 1 d D . P A 1
H38A H 0.285760 0.460632 0.470194 0.042 Uiso 0.39(3) 1 calc R U P A 1
H38B H 0.194153 0.511461 0.480418 0.042 Uiso 0.39(3) 1 calc R U P A 1
C39 C 0.246(2) 0.5096(12) 0.4084(9) 0.045(5) Uani 0.39(3) 1 d D . P A 1
H39 H 0.180054 0.487679 0.394896 0.054 Uiso 0.39(3) 1 calc R U P A 1
C40 C 0.356(2) 0.4989(9) 0.3815(9) 0.050(5) Uani 0.39(3) 1 d D . P A 1
H40A H 0.346942 0.493073 0.345641 0.060 Uiso 0.39(3) 1 calc R U P A 1
H40B H 0.400892 0.465527 0.395714 0.060 Uiso 0.39(3) 1 calc R U P A 1
C41 C 0.403(3) 0.5629(11) 0.3952(12) 0.038(2) Uani 0.39(3) 1 d D . P A 1
H41 H 0.447996 0.583305 0.369133 0.046 Uiso 0.39(3) 1 calc R U P A 1
C42 C 0.256(2) 0.5774(13) 0.3936(10) 0.044(5) Uani 0.39(3) 1 d D . P A 1
C43 C 0.213(2) 0.5899(17) 0.3413(11) 0.064(7) Uani 0.39(3) 1 d D . P A 1
H43A H 0.147416 0.564859 0.334715 0.097 Uiso 0.39(3) 1 calc R U P A 1
H43B H 0.272023 0.580235 0.317475 0.097 Uiso 0.39(3) 1 calc R U P A 1
H43C H 0.192996 0.632541 0.338264 0.097 Uiso 0.39(3) 1 calc R U P A 1
C44 C 0.204(3) 0.6261(14) 0.4237(12) 0.062(7) Uani 0.39(3) 1 d D . P A 1
H44A H 0.232198 0.665361 0.412504 0.093 Uiso 0.39(3) 1 calc R U P A 1
H44B H 0.224260 0.620333 0.458324 0.093 Uiso 0.39(3) 1 calc R U P A 1
H44C H 0.123031 0.624760 0.420073 0.093 Uiso 0.39(3) 1 calc R U P A 1
C45 C 0.431(3) 0.5809(16) 0.4486(10) 0.038(5) Uani 0.39(3) 1 d D . P A 1
H45 H 0.508000 0.564691 0.453950 0.045 Uiso 0.39(3) 1 calc R U P A 1
C46 C 0.441(3) 0.6473(13) 0.4605(15) 0.058(7) Uani 0.39(3) 1 d . . P A 1
H46A H 0.366346 0.664470 0.465254 0.087 Uiso 0.39(3) 1 calc R U P A 1
H46B H 0.478514 0.668165 0.433390 0.087 Uiso 0.39(3) 1 calc R U P A 1
H46C H 0.484763 0.652366 0.490712 0.087 Uiso 0.39(3) 1 calc R U P A 1
C47 C 0.8902(3) 0.24118(18) 0.58646(14) 0.0192(8) Uani 1 1 d . . . . .
H47 H 0.851319 0.201649 0.590965 0.023 Uiso 1 1 calc R U . . .
C48 C 0.8943(3) 0.64334(18) 0.70002(14) 0.0194(8) Uani 1 1 d . . . . .
H48 H 0.878284 0.651318 0.735499 0.023 Uiso 1 1 calc R U . . .
C49 C 1.0810(4) 0.6222(2) 0.74302(19) 0.0330(10) Uani 1 1 d . . . . .
H49A H 1.162101 0.620495 0.738419 0.049 Uiso 1 1 calc R U . . .
H49B H 1.053608 0.582455 0.753235 0.049 Uiso 1 1 calc R U . . .
H49C H 1.062971 0.651976 0.768400 0.049 Uiso 1 1 calc R U . . .
C50 C 1.0249(4) 0.64029(19) 0.69450(17) 0.0245(9) Uani 1 1 d . . . . .
H50 H 1.041433 0.607598 0.670263 0.029 Uiso 1 1 calc R U . . .
C51 C 1.0719(4) 0.6987(2) 0.67312(16) 0.0268(9) Uani 1 1 d . . . . .
H51 H 1.155343 0.700877 0.672563 0.032 Uiso 1 1 calc R U . . .
C52 C 1.0155(5) 0.7079(2) 0.62230(17) 0.0356(11) Uani 1 1 d . . . . .
H52A H 1.058812 0.733346 0.599230 0.043 Uiso 1 1 calc R U . . .
H52B H 0.989909 0.670233 0.606409 0.043 Uiso 1 1 calc R U . . .
C53 C 0.9234(5) 0.7421(2) 0.65093(16) 0.0316(10) Uani 1 1 d . . . . .
H53 H 0.890091 0.777340 0.633297 0.038 Uiso 1 1 calc R U . . .
C54 C 0.8396(4) 0.69606(19) 0.67003(16) 0.0274(9) Uani 1 1 d . . . . .
H54A H 0.798493 0.678773 0.641790 0.033 Uiso 1 1 calc R U . . .
H54B H 0.784712 0.716940 0.691255 0.033 Uiso 1 1 calc R U . . .
C55 C 1.0130(4) 0.7581(2) 0.68997(17) 0.0283(10) Uani 1 1 d . . . . .
C56 C 0.9757(5) 0.7687(2) 0.74271(18) 0.0333(11) Uani 1 1 d . . . . .
H56A H 0.930530 0.805487 0.744360 0.050 Uiso 1 1 calc R U . . .
H56B H 1.041511 0.773118 0.763833 0.050 Uiso 1 1 calc R U . . .
H56C H 0.931098 0.734301 0.753908 0.050 Uiso 1 1 calc R U . . .
C57 C 1.0871(6) 0.8121(2) 0.6762(2) 0.0432(14) Uani 1 1 d . . . . .
H57A H 1.109675 0.808696 0.641694 0.065 Uiso 1 1 calc R U . . .
H57B H 1.153723 0.812354 0.697146 0.065 Uiso 1 1 calc R U . . .
H57C H 1.045249 0.849586 0.680998 0.065 Uiso 1 1 calc R U . . .
C58 C 0.7665(4) 0.54153(19) 0.72355(15) 0.0214(8) Uani 1 1 d . . . . .
H58 H 0.766645 0.499394 0.710490 0.026 Uiso 1 1 calc R U . . .
C59 C 0.6435(4) 0.5659(2) 0.71885(15) 0.0247(9) Uani 1 1 d . . . . .
H59A H 0.644705 0.604949 0.701231 0.030 Uiso 1 1 calc R U . . .
H59B H 0.599080 0.537218 0.698960 0.030 Uiso 1 1 calc R U . . .
C60 C 0.5865(4) 0.5746(2) 0.76872(16) 0.0264(9) Uani 1 1 d . . . . .
H60 H 0.507770 0.589525 0.767193 0.032 Uiso 1 1 calc R U . . .
C61 C 0.6060(4) 0.5199(2) 0.80362(16) 0.0266(9) Uani 1 1 d . . . . .
C62 C 0.7204(4) 0.5505(2) 0.81539(15) 0.0247(9) Uani 1 1 d . . . . .
H62 H 0.745080 0.546926 0.850379 0.030 Uiso 1 1 calc R U . . .
C63 C 0.6654(4) 0.6115(2) 0.80194(16) 0.0282(9) Uani 1 1 d . . . . .
H63A H 0.627750 0.631889 0.829759 0.034 Uiso 1 1 calc R U . . .
H63B H 0.715041 0.639592 0.783922 0.034 Uiso 1 1 calc R U . . .
C64 C 0.5293(5) 0.5229(3) 0.84898(19) 0.0406(13) Uani 1 1 d . . . . .
H64A H 0.547683 0.489744 0.871379 0.061 Uiso 1 1 calc R U . . .
H64B H 0.451231 0.519339 0.838565 0.061 Uiso 1 1 calc R U . . .
H64C H 0.540283 0.561459 0.865867 0.061 Uiso 1 1 calc R U . . .
C65 C 0.5988(4) 0.4563(2) 0.78310(19) 0.0329(10) Uani 1 1 d . . . . .
H65A H 0.644652 0.453323 0.753371 0.049 Uiso 1 1 calc R U . . .
H65B H 0.520906 0.446905 0.775014 0.049 Uiso 1 1 calc R U . . .
H65C H 0.626119 0.427592 0.807710 0.049 Uiso 1 1 calc R U . . .
C66 C 0.8753(4) 0.4798(3) 0.78672(19) 0.0371(11) Uani 1 1 d . . . . .
H66A H 0.824101 0.445633 0.783260 0.056 Uiso 1 1 calc R U . . .
H66B H 0.906228 0.480308 0.820067 0.056 Uiso 1 1 calc R U . . .
H66C H 0.936247 0.475913 0.762865 0.056 Uiso 1 1 calc R U . . .
C67 C 0.8119(4) 0.53862(19) 0.77728(14) 0.0249(8) Uani 1 1 d . . . . .
H67 H 0.867513 0.572029 0.780629 0.030 Uiso 1 1 calc R U . . .
B1 B 0.8021(4) 0.29268(19) 0.59649(15) 0.0185(8) Uani 1 1 d . . . . .
B2 B 0.4309(4) 0.5169(2) 0.52748(17) 0.0224(8) Uani 1 1 d D . . . .
B3 B 0.8369(4) 0.5810(2) 0.68682(16) 0.0188(9) Uani 1 1 d . . . . .
C37A C 0.3700(17) 0.5431(11) 0.4804(8) 0.029(3) Uani 0.61(3) 1 d D . P A 2
H37A H 0.321112 0.576418 0.492713 0.035 Uiso 0.61(3) 1 calc R U P A 2
C38A C 0.2891(17) 0.4945(11) 0.4593(5) 0.033(4) Uani 0.61(3) 1 d D . P A 2
H38C H 0.315329 0.453866 0.469011 0.040 Uiso 0.61(3) 1 calc R U P A 2
H38D H 0.213448 0.500488 0.473200 0.040 Uiso 0.61(3) 1 calc R U P A 2
C45A C 0.4436(17) 0.5717(9) 0.4400(6) 0.030(3) Uani 0.61(3) 1 d D . P A 2
H45A H 0.514053 0.547503 0.438712 0.036 Uiso 0.61(3) 1 calc R U P A 2
C46A C 0.476(2) 0.6342(10) 0.4534(7) 0.057(5) Uani 0.61(3) 1 d . . P A 2
H46D H 0.414249 0.661704 0.446328 0.086 Uiso 0.61(3) 1 calc R U P A 2
H46E H 0.541860 0.646188 0.434172 0.086 Uiso 0.61(3) 1 calc R U P A 2
H46F H 0.494297 0.635964 0.488505 0.086 Uiso 0.61(3) 1 calc R U P A 2
C41A C 0.390(2) 0.5677(6) 0.3886(7) 0.038(2) Uani 0.61(3) 1 d D . P A 2
H41A H 0.429014 0.591710 0.362664 0.046 Uiso 0.61(3) 1 calc R U P A 2
C39A C 0.2840(17) 0.4988(7) 0.4037(5) 0.042(3) Uani 0.61(3) 1 d D . P A 2
H39A H 0.232248 0.469215 0.387849 0.051 Uiso 0.61(3) 1 calc R U P A 2
C40A C 0.4033(19) 0.4978(6) 0.3835(6) 0.055(4) Uani 0.61(3) 1 d D . P A 2
H40C H 0.410339 0.483013 0.349300 0.066 Uiso 0.61(3) 1 calc R U P A 2
H40D H 0.459533 0.479469 0.405546 0.066 Uiso 0.61(3) 1 calc R U P A 2
C42A C 0.2722(15) 0.5658(8) 0.3841(5) 0.038(3) Uani 0.61(3) 1 d D . P A 2
C43A C 0.2441(19) 0.5681(10) 0.3288(5) 0.063(5) Uani 0.61(3) 1 d D . P A 2
H43D H 0.252678 0.609460 0.316816 0.094 Uiso 0.61(3) 1 calc R U P A 2
H43E H 0.166924 0.554772 0.323763 0.094 Uiso 0.61(3) 1 calc R U P A 2
H43F H 0.294975 0.541418 0.310822 0.094 Uiso 0.61(3) 1 calc R U P A 2
C44A C 0.1947(14) 0.6077(9) 0.4097(6) 0.055(4) Uani 0.61(3) 1 d D . P A 2
H44D H 0.219175 0.613097 0.443767 0.082 Uiso 0.61(3) 1 calc R U P A 2
H44E H 0.119006 0.590902 0.409270 0.082 Uiso 0.61(3) 1 calc R U P A 2
H44F H 0.194852 0.646808 0.392880 0.082 Uiso 0.61(3) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 P1 2.6012(10) . ?
W1 P2 2.6110(10) . ?
W1 P3 2.6039(9) . ?
W1 C1 2.323(4) . ?
W1 C2 2.350(4) . ?
W1 C3 2.331(3) . ?
W1 C4 2.028(4) . ?
W1 C5 2.022(4) . ?
W1 C6 2.023(4) . ?
P1 C1 1.773(4) . ?
P1 C3 1.769(4) . ?
P2 C1 1.761(4) . ?
P2 C2 1.769(5) . ?
P3 C2 1.769(4) . ?
P3 C3 1.771(4) . ?
O1 C1 1.410(5) . ?
O1 B1 1.386(5) . ?
O2 C2 1.405(4) . ?
O2 B2 1.389(5) . ?
O3 C3 1.407(5) . ?
O3 B3 1.385(5) . ?
O4 C4 1.126(5) . ?
O5 C5 1.131(5) . ?
O6 C6 1.131(5) . ?
C7 H7 1.0000 . ?
C7 C8 1.571(5) . ?
C7 C15 1.556(6) . ?
C7 B1 1.594(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.535(6) . ?
C9 H9 1.0000 . ?
C9 C10 1.547(6) . ?
C9 C12 1.552(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.551(6) . ?
C11 H11 1.0000 . ?
C11 C12 1.574(6) . ?
C11 C15 1.530(6) . ?
C12 C13 1.529(7) . ?
C12 C14 1.536(6) . ?
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 H15 1.0000 . ?
C15 C16 1.517(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.528(6) . ?
C18 C47 1.578(6) . ?
C19 H19 1.0000 . ?
C19 C20 1.535(7) . ?
C19 C22 1.553(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.552(6) . ?
C21 H21 1.0000 . ?
C21 C22 1.576(6) . ?
C21 C25 1.529(6) . ?
C22 C23 1.515(7) . ?
C22 C24 1.528(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.532(6) . ?
C25 C47 1.555(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.565(7) . ?
C27 C35 1.565(6) . ?
C27 B2 1.579(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.528(6) . ?
C29 H29 1.0000 . ?
C29 C30 1.544(6) . ?
C29 C32 1.554(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.541(6) . ?
C31 H31 1.0000 . ?
C31 C32 1.574(7) . ?
C31 C35 1.521(7) . ?
C32 C33 1.513(7) . ?
C32 C34 1.531(7) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35 1.0000 . ?
C35 C36 1.522(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 1.0000 . ?
C37 C38 1.559(12) . ?
C37 C45 1.542(13) . ?
C37 B2 1.583(11) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.516(12) . ?
C39 H39 1.0000 . ?
C39 C40 1.527(19) . ?
C39 C42 1.56(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.570(15) . ?
C41 H41 1.0000 . ?
C41 C42 1.79(6) . ?
C41 C45 1.544(14) . ?
C42 C43 1.538(14) . ?
C42 C44 1.490(19) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45 1.0000 . ?
C45 C46 1.51(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47 1.0000 . ?
C47 B1 1.579(6) . ?
C48 H48 1.0000 . ?
C48 C50 1.572(6) . ?
C48 C54 1.569(6) . ?
C48 B3 1.585(6) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49 C50 1.535(6) . ?
C50 H50 1.0000 . ?
C50 C51 1.528(6) . ?
C51 H51 1.0000 . ?
C51 C52 1.552(7) . ?
C51 C55 1.564(6) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.549(8) . ?
C53 H53 1.0000 . ?
C53 C54 1.523(7) . ?
C53 C55 1.550(7) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.521(7) . ?
C55 C57 1.536(7) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58 1.0000 . ?
C58 C59 1.574(6) . ?
C58 C67 1.561(6) . ?
C58 B3 1.573(6) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.531(6) . ?
C60 H60 1.0000 . ?
C60 C61 1.557(7) . ?
C60 C63 1.543(6) . ?
C61 C62 1.562(6) . ?
C61 C64 1.539(6) . ?
C61 C65 1.521(6) . ?
C62 H62 1.0000 . ?
C62 C63 1.549(6) . ?
C62 C67 1.531(6) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C66 C67 1.530(7) . ?
C67 H67 1.0000 . ?
B2 C37A 1.585(8) . ?
C37A H37A 1.0000 . ?
C37A C38A 1.560(10) . ?
C37A C45A 1.543(10) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C38A C39A 1.518(9) . ?
C45A H45A 1.0000 . ?
C45A C46A 1.49(2) . ?
C45A C41A 1.541(12) . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?
C41A H41A 1.0000 . ?
C41A C40A 1.564(14) . ?
C41A C42A 1.42(3) . ?
C39A H39A 1.0000 . ?
C39A C40A 1.530(16) . ?
C39A C42A 1.587(19) . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C42A C43A 1.540(11) . ?
C42A C44A 1.486(17) . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 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
P1 W1 P2 78.94(3) . . ?
P1 W1 P3 79.02(3) . . ?
P3 W1 P2 78.76(3) . . ?
C1 W1 P1 41.74(10) . . ?
C1 W1 P2 41.29(10) . . ?
C1 W1 P3 89.63(10) . . ?
C1 W1 C2 71.33(14) . . ?
C1 W1 C3 71.75(14) . . ?
C2 W1 P1 89.69(9) . . ?
C2 W1 P2 41.37(11) . . ?
C2 W1 P3 41.46(11) . . ?
C3 W1 P1 41.58(10) . . ?
C3 W1 P2 89.69(10) . . ?
C3 W1 P3 41.60(10) . . ?
C3 W1 C2 71.62(13) . . ?
C4 W1 P1 95.84(13) . . ?
C4 W1 P2 174.00(13) . . ?
C4 W1 P3 97.45(11) . . ?
C4 W1 C1 134.76(16) . . ?
C4 W1 C2 136.53(15) . . ?
C4 W1 C3 84.42(15) . . ?
C5 W1 P1 96.01(12) . . ?
C5 W1 P2 96.64(12) . . ?
C5 W1 P3 173.74(12) . . ?
C5 W1 C1 84.12(15) . . ?
C5 W1 C2 135.55(16) . . ?
C5 W1 C3 134.95(16) . . ?
C5 W1 C4 86.78(17) . . ?
C5 W1 C6 88.75(17) . . ?
C6 W1 P1 173.56(11) . . ?
C6 W1 P2 96.25(12) . . ?
C6 W1 P3 95.93(12) . . ?
C6 W1 C1 135.07(16) . . ?
C6 W1 C2 83.87(14) . . ?
C6 W1 C3 134.94(16) . . ?
C6 W1 C4 88.73(17) . . ?
C1 P1 W1 60.70(12) . . ?
C3 P1 W1 60.99(11) . . ?
C3 P1 C1 100.70(18) . . ?
C1 P2 W1 60.55(13) . . ?
C1 P2 C2 101.06(18) . . ?
C2 P2 W1 61.39(12) . . ?
C2 P3 W1 61.57(12) . . ?
C2 P3 C3 101.36(18) . . ?
C3 P3 W1 60.91(11) . . ?
B1 O1 C1 125.8(3) . . ?
B2 O2 C2 125.3(3) . . ?
B3 O3 C3 122.8(3) . . ?
P1 C1 W1 77.56(14) . . ?
P2 C1 W1 78.16(15) . . ?
P2 C1 P1 139.3(2) . . ?
O1 C1 W1 122.2(2) . . ?
O1 C1 P1 109.2(3) . . ?
O1 C1 P2 111.3(3) . . ?
P2 C2 W1 77.24(14) . . ?
P2 C2 P3 138.4(2) . . ?
P3 C2 W1 76.97(14) . . ?
O2 C2 W1 122.3(2) . . ?
O2 C2 P2 110.5(3) . . ?
O2 C2 P3 110.8(3) . . ?
P1 C3 W1 77.43(14) . . ?
P1 C3 P3 138.7(2) . . ?
P3 C3 W1 77.50(13) . . ?
O3 C3 W1 123.4(2) . . ?
O3 C3 P1 112.1(3) . . ?
O3 C3 P3 109.2(3) . . ?
O4 C4 W1 179.3(4) . . ?
O5 C5 W1 179.0(4) . . ?
O6 C6 W1 178.9(4) . . ?
C8 C7 H7 104.7 . . ?
C8 C7 B1 113.3(3) . . ?
C15 C7 H7 104.7 . . ?
C15 C7 C8 113.6(3) . . ?
C15 C7 B1 114.6(3) . . ?
B1 C7 H7 104.7 . . ?
C7 C8 H8A 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 C7 113.1(3) . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
C8 C9 H9 115.0 . . ?
C8 C9 C10 107.8(4) . . ?
C8 C9 C12 112.5(4) . . ?
C10 C9 H9 115.0 . . ?
C10 C9 C12 88.4(4) . . ?
C12 C9 H9 115.0 . . ?
C9 C10 H10A 114.3 . . ?
C9 C10 H10B 114.3 . . ?
C9 C10 C11 85.8(3) . . ?
H10A C10 H10B 111.5 . . ?
C11 C10 H10A 114.3 . . ?
C11 C10 H10B 114.3 . . ?
C10 C11 H11 114.8 . . ?
C10 C11 C12 87.4(3) . . ?
C12 C11 H11 114.8 . . ?
C15 C11 C10 106.8(4) . . ?
C15 C11 H11 114.8 . . ?
C15 C11 C12 115.1(4) . . ?
C9 C12 C11 84.9(3) . . ?
C13 C12 C9 119.4(4) . . ?
C13 C12 C11 122.2(4) . . ?
C13 C12 C14 107.0(4) . . ?
C14 C12 C9 111.2(4) . . ?
C14 C12 C11 110.8(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15 106.1 . . ?
C11 C15 C7 112.5(3) . . ?
C11 C15 H15 106.1 . . ?
C16 C15 C7 111.3(4) . . ?
C16 C15 C11 114.1(4) . . ?
C16 C15 H15 106.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H18A C18 H18B 107.8 . . ?
C19 C18 H18A 109.0 . . ?
C19 C18 H18B 109.0 . . ?
C19 C18 C47 112.7(3) . . ?
C47 C18 H18A 109.0 . . ?
C47 C18 H18B 109.0 . . ?
C18 C19 H19 115.2 . . ?
C18 C19 C20 108.5(4) . . ?
C18 C19 C22 111.3(4) . . ?
C20 C19 H19 115.2 . . ?
C20 C19 C22 88.5(3) . . ?
C22 C19 H19 115.2 . . ?
C19 C20 H20A 114.2 . . ?
C19 C20 H20B 114.2 . . ?
C19 C20 C21 86.7(3) . . ?
H20A C20 H20B 111.4 . . ?
C21 C20 H20A 114.2 . . ?
C21 C20 H20B 114.2 . . ?
C20 C21 H21 115.1 . . ?
C20 C21 C22 87.1(3) . . ?
C22 C21 H21 115.1 . . ?
C25 C21 C20 106.6(3) . . ?
C25 C21 H21 115.1 . . ?
C25 C21 C22 114.6(4) . . ?
C19 C22 C21 85.2(3) . . ?
C23 C22 C19 118.4(4) . . ?
C23 C22 C21 122.7(4) . . ?
C23 C22 C24 107.6(4) . . ?
C24 C22 C19 111.3(4) . . ?
C24 C22 C21 110.1(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 106.9 . . ?
C21 C25 C26 112.8(3) . . ?
C21 C25 C47 112.1(4) . . ?
C26 C25 H25 106.9 . . ?
C26 C25 C47 110.7(3) . . ?
C47 C25 H25 106.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 H27 105.9 . . ?
C28 C27 C35 114.3(3) . . ?
C28 C27 B2 110.3(4) . . ?
C35 C27 H27 105.9 . . ?
C35 C27 B2 113.7(4) . . ?
B2 C27 H27 105.9 . . ?
C27 C28 H28A 109.0 . . ?
C27 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C29 C28 C27 112.9(3) . . ?
C29 C28 H28A 109.0 . . ?
C29 C28 H28B 109.0 . . ?
C28 C29 H29 115.0 . . ?
C28 C29 C30 108.3(4) . . ?
C28 C29 C32 112.5(4) . . ?
C30 C29 H29 115.0 . . ?
C30 C29 C32 88.1(3) . . ?
C32 C29 H29 115.0 . . ?
C29 C30 H30A 114.3 . . ?
C29 C30 H30B 114.3 . . ?
H30A C30 H30B 111.5 . . ?
C31 C30 C29 86.0(3) . . ?
C31 C30 H30A 114.3 . . ?
C31 C30 H30B 114.3 . . ?
C30 C31 H31 114.4 . . ?
C30 C31 C32 87.5(3) . . ?
C32 C31 H31 114.4 . . ?
C35 C31 C30 107.1(4) . . ?
C35 C31 H31 114.4 . . ?
C35 C31 C32 115.9(4) . . ?
C29 C32 C31 84.6(3) . . ?
C33 C32 C29 119.1(4) . . ?
C33 C32 C31 122.0(5) . . ?
C33 C32 C34 107.3(4) . . ?
C34 C32 C29 111.1(4) . . ?
C34 C32 C31 111.3(4) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C27 C35 H35 106.5 . . ?
C31 C35 C27 111.4(4) . . ?
C31 C35 H35 106.5 . . ?
C31 C35 C36 114.3(4) . . ?
C36 C35 C27 111.0(4) . . ?
C36 C35 H35 106.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 H37 103.2 . . ?
C38 C37 B2 115.8(17) . . ?
C45 C37 H37 103.2 . . ?
C45 C37 C38 118(3) . . ?
C45 C37 B2 111(2) . . ?
B2 C37 H37 103.2 . . ?
C37 C38 H38A 108.6 . . ?
C37 C38 H38B 108.6 . . ?
H38A C38 H38B 107.5 . . ?
C39 C38 C37 115(2) . . ?
C39 C38 H38A 108.6 . . ?
C39 C38 H38B 108.6 . . ?
C38 C39 H39 115.7 . . ?
C38 C39 C40 109.1(17) . . ?
C38 C39 C42 110(2) . . ?
C40 C39 H39 115.7 . . ?
C40 C39 C42 87.9(16) . . ?
C42 C39 H39 115.7 . . ?
C39 C40 H40A 113.1 . . ?
C39 C40 H40B 113.1 . . ?
C39 C40 C41 93(2) . . ?
H40A C40 H40B 110.5 . . ?
C41 C40 H40A 113.1 . . ?
C41 C40 H40B 113.1 . . ?
C40 C41 H41 115.6 . . ?
C40 C41 C42 79(2) . . ?
C42 C41 H41 115.6 . . ?
C45 C41 C40 122(2) . . ?
C45 C41 H41 115.6 . . ?
C45 C41 C42 101(3) . . ?
C39 C42 C41 83.9(14) . . ?
C43 C42 C39 113(2) . . ?
C43 C42 C41 112(2) . . ?
C44 C42 C39 122(2) . . ?
C44 C42 C41 122(2) . . ?
C44 C42 C43 103.9(18) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C37 C45 C41 110(3) . . ?
C37 C45 H45 104.2 . . ?
C41 C45 H45 104.2 . . ?
C46 C45 C37 114(3) . . ?
C46 C45 C41 118(3) . . ?
C46 C45 H45 104.2 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C18 C47 H47 107.6 . . ?
C18 C47 B1 101.5(3) . . ?
C25 C47 C18 114.9(3) . . ?
C25 C47 H47 107.6 . . ?
C25 C47 B1 117.0(3) . . ?
B1 C47 H47 107.6 . . ?
C50 C48 H48 106.9 . . ?
C50 C48 B3 111.8(3) . . ?
C54 C48 H48 106.9 . . ?
C54 C48 C50 113.4(4) . . ?
C54 C48 B3 110.6(3) . . ?
B3 C48 H48 106.9 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
C48 C50 H50 106.9 . . ?
C49 C50 C48 111.3(4) . . ?
C49 C50 H50 106.9 . . ?
C51 C50 C48 111.5(4) . . ?
C51 C50 C49 112.9(4) . . ?
C51 C50 H50 106.9 . . ?
C50 C51 H51 114.5 . . ?
C50 C51 C52 106.9(4) . . ?
C50 C51 C55 115.9(4) . . ?
C52 C51 H51 114.5 . . ?
C52 C51 C55 87.4(4) . . ?
C55 C51 H51 114.5 . . ?
C51 C52 H52A 114.4 . . ?
C51 C52 H52B 114.4 . . ?
H52A C52 H52B 111.5 . . ?
C53 C52 C51 85.7(3) . . ?
C53 C52 H52A 114.4 . . ?
C53 C52 H52B 114.4 . . ?
C52 C53 H53 115.2 . . ?
C52 C53 C55 88.0(4) . . ?
C54 C53 C52 108.2(4) . . ?
C54 C53 H53 115.2 . . ?
C54 C53 C55 112.0(4) . . ?
C55 C53 H53 115.2 . . ?
C48 C54 H54A 108.8 . . ?
C48 C54 H54B 108.8 . . ?
C53 C54 C48 113.8(4) . . ?
C53 C54 H54A 108.8 . . ?
C53 C54 H54B 108.8 . . ?
H54A C54 H54B 107.7 . . ?
C53 C55 C51 85.3(3) . . ?
C56 C55 C51 122.6(4) . . ?
C56 C55 C53 118.6(5) . . ?
C56 C55 C57 106.2(4) . . ?
C57 C55 C51 108.9(4) . . ?
C57 C55 C53 114.3(4) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 H58 107.1 . . ?
C67 C58 H58 107.1 . . ?
C67 C58 C59 114.6(3) . . ?
C67 C58 B3 115.5(4) . . ?
B3 C58 H58 107.1 . . ?
B3 C58 C59 105.0(3) . . ?
C58 C59 H59A 109.0 . . ?
C58 C59 H59B 109.0 . . ?
H59A C59 H59B 107.8 . . ?
C60 C59 C58 112.8(4) . . ?
C60 C59 H59A 109.0 . . ?
C60 C59 H59B 109.0 . . ?
C59 C60 H60 115.1 . . ?
C59 C60 C61 112.1(4) . . ?
C59 C60 C63 108.2(4) . . ?
C61 C60 H60 115.1 . . ?
C63 C60 H60 115.1 . . ?
C63 C60 C61 88.0(3) . . ?
C60 C61 C62 85.3(3) . . ?
C64 C61 C60 111.5(4) . . ?
C64 C61 C62 109.9(4) . . ?
C65 C61 C60 119.4(4) . . ?
C65 C61 C62 121.9(4) . . ?
C65 C61 C64 107.4(4) . . ?
C61 C62 H62 114.8 . . ?
C63 C62 C61 87.6(3) . . ?
C63 C62 H62 114.8 . . ?
C67 C62 C61 114.5(3) . . ?
C67 C62 H62 114.8 . . ?
C67 C62 C63 107.1(4) . . ?
C60 C63 C62 86.2(3) . . ?
C60 C63 H63A 114.3 . . ?
C60 C63 H63B 114.3 . . ?
C62 C63 H63A 114.3 . . ?
C62 C63 H63B 114.3 . . ?
H63A C63 H63B 111.4 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C61 C65 H65A 109.5 . . ?
C61 C65 H65B 109.5 . . ?
C61 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C67 C66 H66A 109.5 . . ?
C67 C66 H66B 109.5 . . ?
C67 C66 H66C 109.5 . . ?
C58 C67 H67 106.6 . . ?
C62 C67 C58 112.2(4) . . ?
C62 C67 H67 106.6 . . ?
C66 C67 C58 111.4(4) . . ?
C66 C67 C62 112.8(4) . . ?
C66 C67 H67 106.6 . . ?
O1 B1 C7 121.2(3) . . ?
O1 B1 C47 113.1(4) . . ?
C47 B1 C7 125.6(3) . . ?
O2 B2 C27 120.3(4) . . ?
O2 B2 C37 118.0(17) . . ?
O2 B2 C37A 111.0(11) . . ?
C27 B2 C37 121.7(17) . . ?
C27 B2 C37A 128.7(11) . . ?
O3 B3 C48 113.1(3) . . ?
O3 B3 C58 121.8(4) . . ?
C58 B3 C48 125.0(3) . . ?
B2 C37A H37A 105.7 . . ?
C38A C37A B2 109.1(12) . . ?
C38A C37A H37A 105.7 . . ?
C45A C37A B2 117.6(15) . . ?
C45A C37A H37A 105.7 . . ?
C45A C37A C38A 112.1(17) . . ?
C37A C38A H38C 109.6 . . ?
C37A C38A H38D 109.6 . . ?
H38C C38A H38D 108.1 . . ?
C39A C38A C37A 110.4(14) . . ?
C39A C38A H38C 109.6 . . ?
C39A C38A H38D 109.6 . . ?
C37A C45A H45A 106.7 . . ?
C46A C45A C37A 111.0(15) . . ?
C46A C45A H45A 106.7 . . ?
C46A C45A C41A 112.6(16) . . ?
C41A C45A C37A 112.7(17) . . ?
C41A C45A H45A 106.7 . . ?
C45A C46A H46D 109.5 . . ?
C45A C46A H46E 109.5 . . ?
C45A C46A H46F 109.5 . . ?
H46D C46A H46E 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C45A C41A H41A 114.7 . . ?
C45A C41A C40A 95.5(15) . . ?
C40A C41A H41A 114.7 . . ?
C42A C41A C45A 120(2) . . ?
C42A C41A H41A 114.7 . . ?
C42A C41A C40A 93.6(14) . . ?
C38A C39A H39A 114.5 . . ?
C38A C39A C40A 108.7(11) . . ?
C38A C39A C42A 113.5(13) . . ?
C40A C39A H39A 114.5 . . ?
C40A C39A C42A 88.6(10) . . ?
C42A C39A H39A 114.5 . . ?
C41A C40A H40C 115.0 . . ?
C41A C40A H40D 115.0 . . ?
C39A C40A C41A 82.0(14) . . ?
C39A C40A H40C 115.0 . . ?
C39A C40A H40D 115.0 . . ?
H40C C40A H40D 112.0 . . ?
C41A C42A C39A 84.8(11) . . ?
C41A C42A C43A 107.5(15) . . ?
C41A C42A C44A 124.2(14) . . ?
C43A C42A C39A 112.2(12) . . ?
C44A C42A C39A 118.9(11) . . ?
C44A C42A C43A 107.5(11) . . ?
C42A C43A H43D 109.5 . . ?
C42A C43A H43E 109.5 . . ?
C42A C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C42A C44A H44D 109.5 . . ?
C42A C44A H44E 109.5 . . ?
C42A C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 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
W1 P1 C1 P2 -54.7(3) . . . . ?
W1 P1 C1 O1 120.1(3) . . . . ?
W1 P1 C3 P3 53.9(3) . . . . ?
W1 P1 C3 O3 -121.2(3) . . . . ?
W1 P2 C1 P1 54.5(3) . . . . ?
W1 P2 C1 O1 -120.2(3) . . . . ?
W1 P2 C2 P3 -52.9(3) . . . . ?
W1 P2 C2 O2 120.0(3) . . . . ?
W1 P3 C2 P2 52.9(3) . . . . ?
W1 P3 C2 O2 -119.9(3) . . . . ?
W1 P3 C3 P1 -53.9(3) . . . . ?
W1 P3 C3 O3 121.3(3) . . . . ?
O2 B2 C37A C38A 105.7(15) . . . . ?
O2 B2 C37A C45A -24(2) . . . . ?
C1 P1 C3 W1 -47.60(16) . . . . ?
C1 P1 C3 P3 6.3(4) . . . . ?
C1 P1 C3 O3 -168.8(3) . . . . ?
C1 P2 C2 W1 47.37(15) . . . . ?
C1 P2 C2 P3 -5.5(4) . . . . ?
C1 P2 C2 O2 167.4(3) . . . . ?
C1 O1 B1 C7 3.7(6) . . . . ?
C1 O1 B1 C47 -172.3(3) . . . . ?
C2 P2 C1 W1 -47.88(15) . . . . ?
C2 P2 C1 P1 6.6(4) . . . . ?
C2 P2 C1 O1 -168.1(3) . . . . ?
C2 P3 C3 W1 48.12(15) . . . . ?
C2 P3 C3 P1 -5.8(4) . . . . ?
C2 P3 C3 O3 169.4(2) . . . . ?
C2 O2 B2 C27 -8.7(6) . . . . ?
C2 O2 B2 C37 170.6(17) . . . . ?
C2 O2 B2 C37A 171.6(10) . . . . ?
C3 P1 C1 W1 47.78(15) . . . . ?
C3 P1 C1 P2 -6.9(4) . . . . ?
C3 P1 C1 O1 167.8(2) . . . . ?
C3 P3 C2 W1 -47.72(15) . . . . ?
C3 P3 C2 P2 5.2(4) . . . . ?
C3 P3 C2 O2 -167.6(2) . . . . ?
C3 O3 B3 C48 -168.1(3) . . . . ?
C3 O3 B3 C58 8.0(6) . . . . ?
C7 C8 C9 C10 53.4(5) . . . . ?
C7 C8 C9 C12 -42.4(5) . . . . ?
C8 C7 C15 C11 15.1(5) . . . . ?
C8 C7 C15 C16 144.6(4) . . . . ?
C8 C7 B1 O1 -59.8(5) . . . . ?
C8 C7 B1 C47 115.6(4) . . . . ?
C8 C9 C10 C11 -85.6(4) . . . . ?
C8 C9 C12 C11 81.5(4) . . . . ?
C8 C9 C12 C13 -42.8(6) . . . . ?
C8 C9 C12 C14 -168.2(4) . . . . ?
C9 C10 C11 C12 -27.2(3) . . . . ?
C9 C10 C11 C15 88.3(4) . . . . ?
C10 C9 C12 C11 -27.2(3) . . . . ?
C10 C9 C12 C13 -151.5(4) . . . . ?
C10 C9 C12 C14 83.2(4) . . . . ?
C10 C11 C12 C9 27.1(3) . . . . ?
C10 C11 C12 C13 148.8(4) . . . . ?
C10 C11 C12 C14 -83.6(4) . . . . ?
C10 C11 C15 C7 -57.8(5) . . . . ?
C10 C11 C15 C16 174.2(4) . . . . ?
C12 C9 C10 C11 27.6(3) . . . . ?
C12 C11 C15 C7 37.3(5) . . . . ?
C12 C11 C15 C16 -90.7(5) . . . . ?
C15 C7 C8 C9 -13.0(5) . . . . ?
C15 C7 B1 O1 167.6(3) . . . . ?
C15 C7 B1 C47 -17.0(6) . . . . ?
C15 C11 C12 C9 -80.2(4) . . . . ?
C15 C11 C12 C13 41.5(6) . . . . ?
C15 C11 C12 C14 169.0(4) . . . . ?
C18 C19 C20 C21 -85.4(4) . . . . ?
C18 C19 C22 C21 83.1(4) . . . . ?
C18 C19 C22 C23 -41.8(5) . . . . ?
C18 C19 C22 C24 -167.2(4) . . . . ?
C18 C47 B1 O1 89.0(4) . . . . ?
C18 C47 B1 C7 -86.7(5) . . . . ?
C19 C18 C47 C25 -6.2(5) . . . . ?
C19 C18 C47 B1 -133.5(4) . . . . ?
C19 C20 C21 C22 -26.2(3) . . . . ?
C19 C20 C21 C25 88.6(4) . . . . ?
C20 C19 C22 C21 -26.3(3) . . . . ?
C20 C19 C22 C23 -151.1(4) . . . . ?
C20 C19 C22 C24 83.5(4) . . . . ?
C20 C21 C22 C19 26.0(3) . . . . ?
C20 C21 C22 C23 146.9(4) . . . . ?
C20 C21 C22 C24 -85.0(4) . . . . ?
C20 C21 C25 C26 179.6(4) . . . . ?
C20 C21 C25 C47 -54.5(4) . . . . ?
C21 C25 C47 C18 9.3(5) . . . . ?
C21 C25 C47 B1 128.2(4) . . . . ?
C22 C19 C20 C21 26.6(3) . . . . ?
C22 C21 C25 C26 -85.9(5) . . . . ?
C22 C21 C25 C47 39.9(5) . . . . ?
C25 C21 C22 C19 -81.0(4) . . . . ?
C25 C21 C22 C23 39.9(5) . . . . ?
C25 C21 C22 C24 168.1(4) . . . . ?
C25 C47 B1 O1 -36.9(5) . . . . ?
C25 C47 B1 C7 147.4(4) . . . . ?
C26 C25 C47 C18 136.3(4) . . . . ?
C26 C25 C47 B1 -104.8(4) . . . . ?
C27 C28 C29 C30 52.0(5) . . . . ?
C27 C28 C29 C32 -43.7(5) . . . . ?
C27 B2 C37A C38A -74(2) . . . . ?
C27 B2 C37A C45A 156.9(15) . . . . ?
C28 C27 C35 C31 14.3(6) . . . . ?
C28 C27 C35 C36 142.9(5) . . . . ?
C28 C27 B2 O2 -67.0(5) . . . . ?
C28 C27 B2 C37 113.7(18) . . . . ?
C28 C27 B2 C37A 112.5(13) . . . . ?
C28 C29 C30 C31 -85.2(4) . . . . ?
C28 C29 C32 C31 81.7(4) . . . . ?
C28 C29 C32 C33 -42.1(6) . . . . ?
C28 C29 C32 C34 -167.5(4) . . . . ?
C29 C30 C31 C32 -27.5(3) . . . . ?
C29 C30 C31 C35 88.9(4) . . . . ?
C30 C29 C32 C31 -27.3(3) . . . . ?
C30 C29 C32 C33 -151.1(5) . . . . ?
C30 C29 C32 C34 83.5(4) . . . . ?
C30 C31 C32 C29 27.4(3) . . . . ?
C30 C31 C32 C33 148.4(5) . . . . ?
C30 C31 C32 C34 -83.2(4) . . . . ?
C30 C31 C35 C27 -57.8(5) . . . . ?
C30 C31 C35 C36 175.3(5) . . . . ?
C32 C29 C30 C31 27.9(3) . . . . ?
C32 C31 C35 C27 37.9(5) . . . . ?
C32 C31 C35 C36 -89.0(6) . . . . ?
C35 C27 C28 C29 -11.7(5) . . . . ?
C35 C27 B2 O2 163.0(4) . . . . ?
C35 C27 B2 C37 -16.3(18) . . . . ?
C35 C27 B2 C37A -17.4(13) . . . . ?
C35 C31 C32 C29 -80.5(4) . . . . ?
C35 C31 C32 C33 40.6(6) . . . . ?
C35 C31 C32 C34 168.9(4) . . . . ?
C37 C38 C39 C40 56(3) . . . . ?
C37 C38 C39 C42 -38(3) . . . . ?
C38 C37 C45 C41 -5(5) . . . . ?
C38 C37 C45 C46 131(3) . . . . ?
C38 C37 B2 O2 109(3) . . . . ?
C38 C37 B2 C27 -72(4) . . . . ?
C38 C39 C40 C41 -77(2) . . . . ?
C38 C39 C42 C41 81(2) . . . . ?
C38 C39 C42 C43 -168(2) . . . . ?
C38 C39 C42 C44 -43(3) . . . . ?
C39 C40 C41 C42 -29.2(15) . . . . ?
C39 C40 C41 C45 67(4) . . . . ?
C40 C39 C42 C41 -28.9(15) . . . . ?
C40 C39 C42 C43 83(2) . . . . ?
C40 C39 C42 C44 -153(2) . . . . ?
C40 C41 C42 C39 28.6(15) . . . . ?
C40 C41 C42 C43 -84(2) . . . . ?
C40 C41 C42 C44 152(2) . . . . ?
C40 C41 C45 C37 -28(5) . . . . ?
C40 C41 C45 C46 -162(3) . . . . ?
C42 C39 C40 C41 33.3(17) . . . . ?
C42 C41 C45 C37 56(3) . . . . ?
C42 C41 C45 C46 -78(3) . . . . ?
C45 C37 C38 C39 -9(4) . . . . ?
C45 C37 B2 O2 -29(4) . . . . ?
C45 C37 B2 C27 150(2) . . . . ?
C45 C41 C42 C39 -93(2) . . . . ?
C45 C41 C42 C43 155(3) . . . . ?
C45 C41 C42 C44 31(3) . . . . ?
C47 C18 C19 C20 48.9(5) . . . . ?
C47 C18 C19 C22 -46.9(5) . . . . ?
C48 C50 C51 C52 -58.9(5) . . . . ?
C48 C50 C51 C55 36.5(5) . . . . ?
C49 C50 C51 C52 174.9(4) . . . . ?
C49 C50 C51 C55 -89.7(5) . . . . ?
C50 C48 C54 C53 -13.0(5) . . . . ?
C50 C48 B3 O3 -66.1(4) . . . . ?
C50 C48 B3 C58 117.9(4) . . . . ?
C50 C51 C52 C53 89.0(4) . . . . ?
C50 C51 C55 C53 -80.2(4) . . . . ?
C50 C51 C55 C56 41.0(6) . . . . ?
C50 C51 C55 C57 165.7(4) . . . . ?
C51 C52 C53 C54 -85.0(4) . . . . ?
C51 C52 C53 C55 27.6(3) . . . . ?
C52 C51 C55 C53 27.3(3) . . . . ?
C52 C51 C55 C56 148.5(5) . . . . ?
C52 C51 C55 C57 -86.7(4) . . . . ?
C52 C53 C54 C48 52.8(5) . . . . ?
C52 C53 C55 C51 -27.4(3) . . . . ?
C52 C53 C55 C56 -152.2(4) . . . . ?
C52 C53 C55 C57 81.3(5) . . . . ?
C54 C48 C50 C49 142.8(4) . . . . ?
C54 C48 C50 C51 15.7(5) . . . . ?
C54 C48 B3 O3 61.3(5) . . . . ?
C54 C48 B3 C58 -114.7(4) . . . . ?
C54 C53 C55 C51 81.4(4) . . . . ?
C54 C53 C55 C56 -43.4(6) . . . . ?
C54 C53 C55 C57 -169.9(4) . . . . ?
C55 C51 C52 C53 -27.3(3) . . . . ?
C55 C53 C54 C48 -42.6(5) . . . . ?
C58 C59 C60 C61 -45.1(5) . . . . ?
C58 C59 C60 C63 50.3(5) . . . . ?
C59 C58 C67 C62 9.3(5) . . . . ?
C59 C58 C67 C66 136.9(4) . . . . ?
C59 C58 B3 O3 -87.4(4) . . . . ?
C59 C58 B3 C48 88.2(5) . . . . ?
C59 C60 C61 C62 82.3(4) . . . . ?
C59 C60 C61 C64 -168.2(4) . . . . ?
C59 C60 C61 C65 -41.9(6) . . . . ?
C59 C60 C63 C62 -85.8(4) . . . . ?
C60 C61 C62 C63 26.5(3) . . . . ?
C60 C61 C62 C67 -81.2(4) . . . . ?
C61 C60 C63 C62 26.8(3) . . . . ?
C61 C62 C63 C60 -26.7(3) . . . . ?
C61 C62 C67 C58 41.0(5) . . . . ?
C61 C62 C67 C66 -85.8(5) . . . . ?
C63 C60 C61 C62 -26.6(3) . . . . ?
C63 C60 C61 C64 82.9(4) . . . . ?
C63 C60 C61 C65 -150.8(4) . . . . ?
C63 C62 C67 C58 -54.3(4) . . . . ?
C63 C62 C67 C66 178.9(4) . . . . ?
C64 C61 C62 C63 -84.7(4) . . . . ?
C64 C61 C62 C67 167.5(4) . . . . ?
C65 C61 C62 C63 148.4(4) . . . . ?
C65 C61 C62 C67 40.7(6) . . . . ?
C67 C58 C59 C60 -7.3(5) . . . . ?
C67 C58 B3 O3 145.4(4) . . . . ?
C67 C58 B3 C48 -39.0(6) . . . . ?
C67 C62 C63 C60 88.2(4) . . . . ?
B1 O1 C1 W1 -170.0(3) . . . . ?
B1 O1 C1 P1 102.9(4) . . . . ?
B1 O1 C1 P2 -80.8(4) . . . . ?
B1 C7 C8 C9 -146.0(4) . . . . ?
B1 C7 C15 C11 147.5(4) . . . . ?
B1 C7 C15 C16 -83.0(5) . . . . ?
B2 O2 C2 W1 -162.9(3) . . . . ?
B2 O2 C2 P2 109.6(4) . . . . ?
B2 O2 C2 P3 -75.5(4) . . . . ?
B2 C27 C28 C29 -141.4(4) . . . . ?
B2 C27 C35 C31 142.2(4) . . . . ?
B2 C27 C35 C36 -89.2(5) . . . . ?
B2 C37 C38 C39 -144(3) . . . . ?
B2 C37 C45 C41 132(3) . . . . ?
B2 C37 C45 C46 -92(4) . . . . ?
B2 C37A C38A C39A -145.9(17) . . . . ?
B2 C37A C45A C46A -80(3) . . . . ?
B2 C37A C45A C41A 152.5(18) . . . . ?
B3 O3 C3 W1 -175.6(3) . . . . ?
B3 O3 C3 P1 -86.5(4) . . . . ?
B3 O3 C3 P3 97.0(4) . . . . ?
B3 C48 C50 C49 -91.4(4) . . . . ?
B3 C48 C50 C51 141.6(4) . . . . ?
B3 C48 C54 C53 -139.5(4) . . . . ?
B3 C58 C59 C60 -135.2(4) . . . . ?
B3 C58 C67 C62 131.6(4) . . . . ?
B3 C58 C67 C66 -100.8(4) . . . . ?
C37A C38A C39A C40A 51.8(19) . . . . ?
C37A C38A C39A C42A -45.0(19) . . . . ?
C37A C45A C41A C40A -69(2) . . . . ?
C37A C45A C41A C42A 28(3) . . . . ?
C38A C37A C45A C46A 152(2) . . . . ?
C38A C37A C45A C41A 25(3) . . . . ?
C38A C39A C40A C41A -91.3(15) . . . . ?
C38A C39A C42A C41A 84.4(15) . . . . ?
C38A C39A C42A C43A -168.8(13) . . . . ?
C38A C39A C42A C44A -42.1(17) . . . . ?
C45A C37A C38A C39A -14(2) . . . . ?
C45A C41A C40A C39A 94.3(15) . . . . ?
C45A C41A C42A C39A -73.6(16) . . . . ?
C45A C41A C42A C43A 174.7(15) . . . . ?
C45A C41A C42A C44A 48(2) . . . . ?
C46A C45A C41A C40A 164.0(18) . . . . ?
C46A C45A C41A C42A -99(2) . . . . ?
C40A C41A C42A C39A 24.9(11) . . . . ?
C40A C41A C42A C43A -86.8(15) . . . . ?
C40A C41A C42A C44A 146.5(13) . . . . ?
C40A C39A C42A C41A -25.4(12) . . . . ?
C40A C39A C42A C43A 81.4(13) . . . . ?
C40A C39A C42A C44A -151.8(13) . . . . ?
C42A C41A C40A C39A -26.0(12) . . . . ?
C42A C39A C40A C41A 23.0(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.171 0.250 0.000 452.0 67.5 ?
2 -0.461 0.750 0.500 452.0 69.5 ?
3 0.213 0.419 0.304 18.6 1.8 ?
4 0.287 0.581 0.804 18.6 1.9 ?
5 0.713 0.081 0.696 18.6 1.7 ?
6 0.787 0.919 0.196 18.6 1.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
