# 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_riv21c8m
_database_code_depnum_ccdc_archive 'CCDC 2220678'
loop_
_audit_author_name
_audit_author_address
'Michael J Ferguson'
;University of Alberta
Canada
;
_audit_update_record             
;
2022-11-18 deposited with the CCDC.	2022-12-20 downloaded from the CCDC.
;
_audit_creation_date             2022-05-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H42 B P'
_chemical_formula_sum            'C25 H42 B P'
_chemical_formula_weight         384.36
_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'
P P 0.2955 0.4335 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.5854(3)
_cell_length_b                   9.8043(2)
_cell_length_c                   22.5734(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.2950(10)
_cell_angle_gamma                90
_cell_volume                     2342.12(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      73.493
_cell_measurement_theta_min      3.92
_shelx_estimated_absorpt_T_max   0.954
_shelx_estimated_absorpt_T_min   0.854
_exptl_absorpt_coefficient_mu    1.058
_exptl_absorpt_correction_T_max  0.96752
_exptl_absorpt_correction_T_min  0.88950
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             848
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 1.00 0.0530
0.00 -1.00 -1.00 0.0510
0.00 0.00 -1.00 0.0460
0.00 0.00 1.00 0.0320
-1.00 0.00 1.00 0.0510
1.00 0.00 -1.00 0.0470
-1.00 0.00 -2.00 0.0220
1.00 0.00 2.00 0.0100

_exptl_crystal_size_max          0.154
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.045
_exptl_transmission_factor_max   0.96752
_exptl_transmission_factor_min   0.88950
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            88291
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.905
_diffrn_reflns_theta_min         3.917
_diffrn_ambient_temperature      173.05
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Incoatec I\mS microfocus X-ray source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4070
_reflns_number_total             4607
_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 APEX2'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.873
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         4607
_refine_ls_number_restraints     1529
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0479
_refine_ls_restrained_S_all      0.997
_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)+(0.0770P)²+0.9625P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1408
_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. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{P1A, B1A, C2A, C3A, C4A, C5A, C6A, C7A, C11A, C13A, C12A, C8A, C9A, C10A,
C14A, C15A, C16A, C17A, C18A, C19A, C20A, C21A, C22A, C23A, C24A, C25A, C1A}
sigma for 1-2: 0.02, 1-3: 0.04
as in
{P1B, B1B, C2B, C3B, C4B, C5B, C6B, C7B, C11B, C13B, C12B, C8B, C9B, C10B,
C14B, C15B, C16B, C17B, C18B, C19B, C20B, C21B, C22B, C23B, C24B, C25B, C1B}
6. Others
 Sof(P1B)=Sof(B1B)=Sof(C2B)=Sof(C3B)=Sof(H3B)=Sof(C4B)=Sof(H4B)=Sof(C5B)=
 Sof(H5B)=Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(C11B)=Sof(H11B)=Sof(C13B)=Sof(H13B)=
 Sof(H13C)=Sof(H13D)=Sof(C12B)=Sof(H12B)=Sof(H12C)=Sof(H12D)=Sof(C8B)=Sof(H8B)=
 Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(H9BC)=Sof(C10B)=Sof(H10B)=Sof(H10C)=Sof(H10D)=
 Sof(C14B)=Sof(H14B)=Sof(C15B)=Sof(H15B)=Sof(H15C)=Sof(C16B)=Sof(H16B)=
 Sof(H16C)=Sof(C17B)=Sof(H17B)=Sof(H17C)=Sof(C18B)=Sof(H18B)=Sof(H18C)=
 Sof(C19B)=Sof(H19B)=Sof(H19C)=Sof(C20B)=Sof(H20B)=Sof(C21B)=Sof(H21B)=
 Sof(H21C)=Sof(C22B)=Sof(H22B)=Sof(H22C)=Sof(C23B)=Sof(H23B)=Sof(H23C)=
 Sof(C24B)=Sof(H24B)=Sof(H24C)=Sof(C25B)=Sof(H25B)=Sof(H25C)=Sof(C1B)=Sof(H1BA)=
 Sof(H1BB)=1-FVAR(1)
 Sof(P1A)=Sof(B1A)=Sof(C2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=
 Sof(H5A)=Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(C11A)=Sof(H11A)=Sof(C13A)=Sof(H13A)=
 Sof(H1)=Sof(H2)=Sof(C12A)=Sof(H12A)=Sof(H3)=Sof(H4)=Sof(C8A)=Sof(H8A)=Sof(C9A)=
 Sof(H9AB)=Sof(H9AC)=Sof(H9AA)=Sof(C10A)=Sof(H10A)=Sof(H5)=Sof(H6)=Sof(C14A)=
 Sof(H14A)=Sof(C15A)=Sof(H15A)=Sof(H7)=Sof(C16A)=Sof(H16A)=Sof(H8)=Sof(C17A)=
 Sof(H17A)=Sof(H9)=Sof(C18A)=Sof(H18A)=Sof(H10)=Sof(C19A)=Sof(H19A)=Sof(H11)=
 Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21A)=Sof(H12)=Sof(C22A)=Sof(H22A)=Sof(H13)=
 Sof(C23A)=Sof(H23A)=Sof(H14)=Sof(C24A)=Sof(H24A)=Sof(H15)=Sof(C25A)=Sof(H25A)=
 Sof(H16)=Sof(C1A)=Sof(H1A)=Sof(H2A)=FVAR(1)
7.a Ternary CH refined with riding coordinates:
 C11A(H11A), C8A(H8A), C14A(H14A), C20A(H20A), C11B(H11B), C8B(H8B),
 C14B(H14B), C20B(H20B)
7.b Secondary CH2 refined with riding coordinates:
 C15A(H15A,H7), C16A(H16A,H8), C17A(H17A,H9), C18A(H18A,H10), C19A(H19A,H11),
 C21A(H21A,H12), C22A(H22A,H13), C23A(H23A,H14), C24A(H24A,H15), C25A(H25A,H16),
  C1A(H1A,H2A), C15B(H15B,H15C), C16B(H16B,H16C), C17B(H17B,H17C), C18B(H18B,
 H18C), C19B(H19B,H19C), C21B(H21B,H21C), C22B(H22B,H22C), C23B(H23B,H23C),
 C24B(H24B,H24C), C25B(H25B,H25C), C1B(H1BA,H1BB)
7.c Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C4A(H4A), C5A(H5A), C6A(H6A), C3B(H3B), C4B(H4B), C5B(H5B), C6B(H6B)
7.d Idealised Me refined as rotating group:
 C13A(H13A,H1,H2), C12A(H12A,H3,H4), C9A(H9AB,H9AC,H9AA), C10A(H10A,H5,H6),
 C13B(H13B,H13C,H13D), C12B(H12B,H12C,H12D), C9B(H9BA,H9BB,H9BC), C10B(H10B,
 H10C,H10D)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
P1A P 0.36103(18) 0.5398(2) 0.63075(8) 0.0257(4) Uani 0.551(9) 1 d D U P A 1
B1A B 0.2298(8) 0.2946(9) 0.6122(4) 0.0273(14) Uani 0.551(9) 1 d D U P A 1
C2A C 0.4590(7) 0.3970(9) 0.6135(6) 0.0308(17) Uani 0.551(9) 1 d D U P A 1
C3A C 0.5921(10) 0.3922(11) 0.6151(9) 0.044(3) Uani 0.551(9) 1 d D U P A 1
H3A H 0.640521 0.470364 0.625801 0.053 Uiso 0.551(9) 1 calc R U P A 1
C4A C 0.6507(10) 0.2706(11) 0.6008(8) 0.046(2) Uani 0.551(9) 1 d D U P A 1
H4A H 0.740153 0.265738 0.599254 0.055 Uiso 0.551(9) 1 calc R U P A 1
C5A C 0.5777(11) 0.1564(13) 0.5888(10) 0.040(2) Uani 0.551(9) 1 d D U P A 1
H5A H 0.618137 0.074006 0.577761 0.048 Uiso 0.551(9) 1 calc R U P A 1
C6A C 0.4485(10) 0.1591(11) 0.5924(10) 0.0319(16) Uani 0.551(9) 1 d D U P A 1
H6A H 0.402037 0.077308 0.586039 0.038 Uiso 0.551(9) 1 calc R U P A 1
C7A C 0.3833(9) 0.2802(11) 0.6054(10) 0.0310(17) Uani 0.551(9) 1 d D U P A 1
C11A C 0.4148(4) 0.6159(5) 0.70171(16) 0.0298(10) Uani 0.551(9) 1 d D U P A 1
H11A H 0.500145 0.656388 0.695442 0.036 Uiso 0.551(9) 1 calc R U P A 1
C13A C 0.4296(14) 0.5066(10) 0.7501(4) 0.0479(18) Uani 0.551(9) 1 d D U P A 1
H13A H 0.464372 0.548382 0.786368 0.072 Uiso 0.551(9) 1 calc R U P A 1
H1 H 0.487062 0.435153 0.736665 0.072 Uiso 0.551(9) 1 calc R U P A 1
H2 H 0.346933 0.466542 0.758081 0.072 Uiso 0.551(9) 1 calc R U P A 1
C12A C 0.3272(6) 0.7316(7) 0.7206(3) 0.0430(12) Uani 0.551(9) 1 d D U P A 1
H12A H 0.239261 0.700470 0.718192 0.064 Uiso 0.551(9) 1 calc R U P A 1
H3 H 0.337911 0.810093 0.694334 0.064 Uiso 0.551(9) 1 calc R U P A 1
H4 H 0.348384 0.758344 0.761503 0.064 Uiso 0.551(9) 1 calc R U P A 1
C8A C 0.3731(4) 0.6731(5) 0.5745(2) 0.0325(12) Uani 0.551(9) 1 d D U P A 1
H8A H 0.379545 0.623423 0.535976 0.039 Uiso 0.551(9) 1 calc R U P A 1
C9A C 0.4920(4) 0.7601(5) 0.5793(2) 0.0348(10) Uani 0.551(9) 1 d D U P A 1
H9AB H 0.501099 0.813033 0.542844 0.052 Uiso 0.551(9) 1 calc R U P A 1
H9AC H 0.565815 0.700844 0.585138 0.052 Uiso 0.551(9) 1 calc R U P A 1
H9AA H 0.485626 0.822314 0.613087 0.052 Uiso 0.551(9) 1 calc R U P A 1
C10A C 0.2536(4) 0.7625(5) 0.56771(19) 0.0345(10) Uani 0.551(9) 1 d D U P A 1
H10A H 0.241714 0.814581 0.604226 0.052 Uiso 0.551(9) 1 calc R U P A 1
H5 H 0.179862 0.704147 0.560158 0.052 Uiso 0.551(9) 1 calc R U P A 1
H6 H 0.263458 0.825620 0.534462 0.052 Uiso 0.551(9) 1 calc R U P A 1
C14A C 0.1825(11) 0.1795(12) 0.6593(5) 0.0312(16) Uani 0.551(9) 1 d D U P A 1
H14A H 0.216946 0.090397 0.645487 0.037 Uiso 0.551(9) 1 calc R U P A 1
C15A C 0.2359(15) 0.2007(17) 0.7227(5) 0.0373(19) Uani 0.551(9) 1 d D U P A 1
H15A H 0.329075 0.207911 0.721287 0.045 Uiso 0.551(9) 1 calc R U P A 1
H7 H 0.203397 0.287979 0.738360 0.045 Uiso 0.551(9) 1 calc R U P A 1
C16A C 0.2016(11) 0.0860(14) 0.7650(5) 0.0441(16) Uani 0.551(9) 1 d D U P A 1
H16A H 0.243239 0.000604 0.752574 0.053 Uiso 0.551(9) 1 calc R U P A 1
H8 H 0.232819 0.108698 0.805477 0.053 Uiso 0.551(9) 1 calc R U P A 1
C17A C 0.0607(11) 0.0648(15) 0.7656(5) 0.053(2) Uani 0.551(9) 1 d D U P A 1
H17A H 0.020375 0.145603 0.783438 0.063 Uiso 0.551(9) 1 calc R U P A 1
H9 H 0.041615 -0.015328 0.790476 0.063 Uiso 0.551(9) 1 calc R U P A 1
C18A C 0.0053(10) 0.0424(12) 0.7031(5) 0.052(2) Uani 0.551(9) 1 d D U P A 1
H18A H 0.038816 -0.043548 0.686733 0.063 Uiso 0.551(9) 1 calc R U P A 1
H10 H -0.087755 0.033893 0.705064 0.063 Uiso 0.551(9) 1 calc R U P A 1
C19A C 0.0384(12) 0.1608(18) 0.6625(6) 0.045(2) Uani 0.551(9) 1 d D U P A 1
H19A H -0.000115 0.245744 0.677488 0.054 Uiso 0.551(9) 1 calc R U P A 1
H11 H 0.003104 0.143286 0.622258 0.054 Uiso 0.551(9) 1 calc R U P A 1
C20A C 0.1583(13) 0.2843(10) 0.5466(4) 0.0281(16) Uani 0.551(9) 1 d D U P A 1
H20A H 0.065913 0.297039 0.553170 0.034 Uiso 0.551(9) 1 calc R U P A 1
C21A C 0.1735(13) 0.1441(11) 0.5169(5) 0.0333(17) Uani 0.551(9) 1 d D U P A 1
H21A H 0.263333 0.130086 0.507245 0.040 Uiso 0.551(9) 1 calc R U P A 1
H12 H 0.148958 0.071707 0.544953 0.040 Uiso 0.551(9) 1 calc R U P A 1
C22A C 0.0918(14) 0.1324(13) 0.4600(5) 0.042(2) Uani 0.551(9) 1 d D U P A 1
H22A H 0.105342 0.041839 0.441769 0.051 Uiso 0.551(9) 1 calc R U P A 1
H13 H 0.001526 0.139499 0.470055 0.051 Uiso 0.551(9) 1 calc R U P A 1
C23A C 0.1236(14) 0.2437(14) 0.4152(5) 0.0421(19) Uani 0.551(9) 1 d D U P A 1
H23A H 0.062972 0.239486 0.381230 0.051 Uiso 0.551(9) 1 calc R U P A 1
H14 H 0.209430 0.227833 0.400068 0.051 Uiso 0.551(9) 1 calc R U P A 1
C24A C 0.1179(18) 0.3855(13) 0.4439(5) 0.0395(19) Uani 0.551(9) 1 d D U P A 1
H24A H 0.149084 0.454329 0.415643 0.047 Uiso 0.551(9) 1 calc R U P A 1
H15 H 0.028952 0.407784 0.452451 0.047 Uiso 0.551(9) 1 calc R U P A 1
C25A C 0.1969(14) 0.3926(13) 0.5011(5) 0.0331(19) Uani 0.551(9) 1 d D U P A 1
H25A H 0.187574 0.484278 0.518808 0.040 Uiso 0.551(9) 1 calc R U P A 1
H16 H 0.287010 0.379776 0.491740 0.040 Uiso 0.551(9) 1 calc R U P A 1
C1A C 0.2125(5) 0.4568(7) 0.6365(4) 0.0320(14) Uani 0.551(9) 1 d D U P A 1
H1A H 0.185336 0.456933 0.678175 0.038 Uiso 0.551(9) 1 calc R U P A 1
H2A H 0.147632 0.504867 0.612049 0.038 Uiso 0.551(9) 1 calc R U P A 1
P1B P 0.3734(4) 0.5540(4) 0.6391(2) 0.0707(10) Uani 0.449(9) 1 d D U P A 2
B1B B 0.2393(11) 0.2952(11) 0.6035(5) 0.0312(18) Uani 0.449(9) 1 d D U P A 2
C2B C 0.4632(11) 0.4103(11) 0.6173(9) 0.040(2) Uani 0.449(9) 1 d D U P A 2
C3B C 0.5949(11) 0.4162(14) 0.6099(11) 0.0353(18) Uani 0.449(9) 1 d D U P A 2
H3B H 0.637554 0.501087 0.613760 0.042 Uiso 0.449(9) 1 calc R U P A 2
C4B C 0.6622(13) 0.3005(13) 0.5972(9) 0.041(2) Uani 0.449(9) 1 d D U P A 2
H4B H 0.751297 0.304484 0.593499 0.049 Uiso 0.449(9) 1 calc R U P A 2
C5B C 0.5987(13) 0.1781(15) 0.5898(12) 0.040(3) Uani 0.449(9) 1 d D U P A 2
H5B H 0.644596 0.096094 0.584015 0.048 Uiso 0.449(9) 1 calc R U P A 2
C6B C 0.4682(13) 0.1757(14) 0.5909(13) 0.036(3) Uani 0.449(9) 1 d D U P A 2
H6B H 0.426416 0.091698 0.583022 0.043 Uiso 0.449(9) 1 calc R U P A 2
C7B C 0.3935(11) 0.2918(14) 0.6031(12) 0.032(2) Uani 0.449(9) 1 d D U P A 2
C11B C 0.3965(14) 0.6044(12) 0.7094(5) 0.139(4) Uani 0.449(9) 1 d D U P A 2
H11B H 0.480927 0.649922 0.707964 0.167 Uiso 0.449(9) 1 calc R U P A 2
C13B C 0.419(2) 0.4946(17) 0.7557(7) 0.080(4) Uani 0.449(9) 1 d D U P A 2
H13B H 0.472395 0.530974 0.787988 0.119 Uiso 0.449(9) 1 calc R U P A 2
H13C H 0.460854 0.416420 0.737654 0.119 Uiso 0.449(9) 1 calc R U P A 2
H13D H 0.337648 0.465508 0.771494 0.119 Uiso 0.449(9) 1 calc R U P A 2
C12B C 0.3132(15) 0.7168(13) 0.7353(7) 0.116(5) Uani 0.449(9) 1 d D U P A 2
H12B H 0.243546 0.675081 0.756704 0.174 Uiso 0.449(9) 1 calc R U P A 2
H12C H 0.278797 0.773762 0.703078 0.174 Uiso 0.449(9) 1 calc R U P A 2
H12D H 0.363934 0.773293 0.762572 0.174 Uiso 0.449(9) 1 calc R U P A 2
C8B C 0.3529(11) 0.6711(9) 0.5759(5) 0.094(3) Uani 0.449(9) 1 d D U P A 2
H8B H 0.343380 0.620132 0.537685 0.113 Uiso 0.449(9) 1 calc R U P A 2
C9B C 0.4842(13) 0.7521(15) 0.5798(8) 0.147(6) Uani 0.449(9) 1 d D U P A 2
H9BA H 0.553622 0.689594 0.571122 0.220 Uiso 0.449(9) 1 calc R U P A 2
H9BB H 0.496442 0.789579 0.619725 0.220 Uiso 0.449(9) 1 calc R U P A 2
H9BC H 0.482743 0.826583 0.550831 0.220 Uiso 0.449(9) 1 calc R U P A 2
C10B C 0.2472(12) 0.7737(12) 0.5833(9) 0.164(7) Uani 0.449(9) 1 d D U P A 2
H10B H 0.214212 0.801302 0.544152 0.247 Uiso 0.449(9) 1 calc R U P A 2
H10C H 0.279806 0.853930 0.604495 0.247 Uiso 0.449(9) 1 calc R U P A 2
H10D H 0.179245 0.732152 0.605872 0.247 Uiso 0.449(9) 1 calc R U P A 2
C14B C 0.1821(15) 0.1795(18) 0.6495(6) 0.036(2) Uani 0.449(9) 1 d D U P A 2
H14B H 0.209100 0.088715 0.634102 0.043 Uiso 0.449(9) 1 calc R U P A 2
C15B C 0.2319(18) 0.187(2) 0.7135(7) 0.040(3) Uani 0.449(9) 1 d D U P A 2
H15B H 0.212155 0.278860 0.729503 0.047 Uiso 0.449(9) 1 calc R U P A 2
H15C H 0.324992 0.178027 0.713617 0.047 Uiso 0.449(9) 1 calc R U P A 2
C16B C 0.1778(13) 0.079(2) 0.7551(6) 0.051(3) Uani 0.449(9) 1 d D U P A 2
H16B H 0.204945 -0.012479 0.741944 0.062 Uiso 0.449(9) 1 calc R U P A 2
H16C H 0.212408 0.093853 0.795714 0.062 Uiso 0.449(9) 1 calc R U P A 2
C17B C 0.0353(12) 0.0833(19) 0.7564(6) 0.051(3) Uani 0.449(9) 1 d D U P A 2
H17B H 0.007446 0.170865 0.773582 0.062 Uiso 0.449(9) 1 calc R U P A 2
H17C H 0.003923 0.008289 0.781409 0.062 Uiso 0.449(9) 1 calc R U P A 2
C18B C -0.0186(12) 0.0687(14) 0.6935(6) 0.049(2) Uani 0.449(9) 1 d D U P A 2
H18B H -0.111545 0.079206 0.694097 0.059 Uiso 0.449(9) 1 calc R U P A 2
H18C H 0.000327 -0.023783 0.678552 0.059 Uiso 0.449(9) 1 calc R U P A 2
C19B C 0.0365(14) 0.175(2) 0.6517(7) 0.040(2) Uani 0.449(9) 1 d D U P A 2
H19B H 0.005906 0.266016 0.663689 0.047 Uiso 0.449(9) 1 calc R U P A 2
H19C H 0.002746 0.156888 0.611213 0.047 Uiso 0.449(9) 1 calc R U P A 2
C20B C 0.1708(15) 0.2771(14) 0.5373(5) 0.030(2) Uani 0.449(9) 1 d D U P A 2
H20B H 0.078388 0.287038 0.544604 0.036 Uiso 0.449(9) 1 calc R U P A 2
C21B C 0.1832(19) 0.1361(14) 0.5090(7) 0.041(3) Uani 0.449(9) 1 d D U P A 2
H21B H 0.273512 0.119282 0.501071 0.050 Uiso 0.449(9) 1 calc R U P A 2
H21C H 0.155815 0.066536 0.537734 0.050 Uiso 0.449(9) 1 calc R U P A 2
C22B C 0.1079(18) 0.1171(17) 0.4517(7) 0.043(3) Uani 0.449(9) 1 d D U P A 2
H22B H 0.125928 0.025984 0.435030 0.052 Uiso 0.449(9) 1 calc R U P A 2
H22C H 0.016476 0.121715 0.459915 0.052 Uiso 0.449(9) 1 calc R U P A 2
C23B C 0.1410(18) 0.2259(18) 0.4073(7) 0.049(3) Uani 0.449(9) 1 d D U P A 2
H23B H 0.086315 0.215816 0.371379 0.059 Uiso 0.449(9) 1 calc R U P A 2
H23C H 0.229859 0.214155 0.395460 0.059 Uiso 0.449(9) 1 calc R U P A 2
C24B C 0.124(2) 0.3686(17) 0.4334(6) 0.042(3) Uani 0.449(9) 1 d D U P A 2
H24B H 0.150972 0.437593 0.404287 0.050 Uiso 0.449(9) 1 calc R U P A 2
H24C H 0.032956 0.383983 0.440832 0.050 Uiso 0.449(9) 1 calc R U P A 2
C25B C 0.199(2) 0.3868(15) 0.4908(6) 0.036(2) Uani 0.449(9) 1 d D U P A 2
H25B H 0.180250 0.477629 0.507605 0.044 Uiso 0.449(9) 1 calc R U P A 2
H25C H 0.290404 0.384253 0.482160 0.044 Uiso 0.449(9) 1 calc R U P A 2
C1B C 0.2059(9) 0.4479(9) 0.6321(5) 0.056(2) Uani 0.449(9) 1 d D U P A 2
H1BA H 0.168233 0.437357 0.671580 0.067 Uiso 0.449(9) 1 calc R U P A 2
H1BB H 0.145022 0.497110 0.605919 0.067 Uiso 0.449(9) 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
P1A C2A 1.790(6) . ?
P1A C11A 1.845(4) . ?
P1A C8A 1.829(5) . ?
P1A C1A 1.778(5) . ?
B1A C7A 1.641(8) . ?
B1A C14A 1.638(8) . ?
B1A C20A 1.651(8) . ?
B1A C1A 1.694(8) . ?
C2A C3A 1.410(9) . ?
C2A C7A 1.408(8) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.384(9) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.384(8) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.372(8) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.408(8) . ?
C11A H11A 1.0000 . ?
C11A C13A 1.535(7) . ?
C11A C12A 1.532(6) . ?
C13A H13A 0.9800 . ?
C13A H1 0.9800 . ?
C13A H2 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H3 0.9800 . ?
C12A H4 0.9800 . ?
C8A H8A 1.0000 . ?
C8A C9A 1.522(5) . ?
C8A C10A 1.543(6) . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H5 0.9800 . ?
C10A H6 0.9800 . ?
C14A H14A 1.0000 . ?
C14A C15A 1.540(8) . ?
C14A C19A 1.539(9) . ?
C15A H15A 0.9900 . ?
C15A H7 0.9900 . ?
C15A C16A 1.524(9) . ?
C16A H16A 0.9900 . ?
C16A H8 0.9900 . ?
C16A C17A 1.506(9) . ?
C17A H17A 0.9900 . ?
C17A H9 0.9900 . ?
C17A C18A 1.530(8) . ?
C18A H18A 0.9900 . ?
C18A H10 0.9900 . ?
C18A C19A 1.525(9) . ?
C19A H19A 0.9900 . ?
C19A H11 0.9900 . ?
C20A H20A 1.0000 . ?
C20A C21A 1.539(8) . ?
C20A C25A 1.538(9) . ?
C21A H21A 0.9900 . ?
C21A H12 0.9900 . ?
C21A C22A 1.537(8) . ?
C22A H22A 0.9900 . ?
C22A H13 0.9900 . ?
C22A C23A 1.530(9) . ?
C23A H23A 0.9900 . ?
C23A H14 0.9900 . ?
C23A C24A 1.535(8) . ?
C24A H24A 0.9900 . ?
C24A H15 0.9900 . ?
C24A C25A 1.524(8) . ?
C25A H25A 0.9900 . ?
C25A H16 0.9900 . ?
C1A H1A 0.9900 . ?
C1A H2A 0.9900 . ?
P1B C2B 1.775(9) . ?
P1B C11B 1.674(9) . ?
P1B C8B 1.840(9) . ?
P1B C1B 2.059(10) . ?
B1B C7B 1.633(10) . ?
B1B C14B 1.661(10) . ?
B1B C20B 1.656(10) . ?
B1B C1B 1.671(10) . ?
C2B C3B 1.409(10) . ?
C2B C7B 1.410(10) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.373(10) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.384(9) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.382(10) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.416(10) . ?
C11B H11B 1.0000 . ?
C11B C13B 1.516(12) . ?
C11B C12B 1.536(11) . ?
C13B H13B 0.9800 . ?
C13B H13C 0.9800 . ?
C13B H13D 0.9800 . ?
C12B H12B 0.9800 . ?
C12B H12C 0.9800 . ?
C12B H12D 0.9800 . ?
C8B H8B 1.0000 . ?
C8B C9B 1.601(12) . ?
C8B C10B 1.517(12) . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B H10B 0.9800 . ?
C10B H10C 0.9800 . ?
C10B H10D 0.9800 . ?
C14B H14B 1.0000 . ?
C14B C15B 1.529(10) . ?
C14B C19B 1.544(11) . ?
C15B H15B 0.9900 . ?
C15B H15C 0.9900 . ?
C15B C16B 1.537(11) . ?
C16B H16B 0.9900 . ?
C16B H16C 0.9900 . ?
C16B C17B 1.509(10) . ?
C17B H17B 0.9900 . ?
C17B H17C 0.9900 . ?
C17B C18B 1.523(9) . ?
C18B H18B 0.9900 . ?
C18B H18C 0.9900 . ?
C18B C19B 1.529(10) . ?
C19B H19B 0.9900 . ?
C19B H19C 0.9900 . ?
C20B H20B 1.0000 . ?
C20B C21B 1.530(10) . ?
C20B C25B 1.537(10) . ?
C21B H21B 0.9900 . ?
C21B H21C 0.9900 . ?
C21B C22B 1.514(11) . ?
C22B H22B 0.9900 . ?
C22B H22C 0.9900 . ?
C22B C23B 1.512(11) . ?
C23B H23B 0.9900 . ?
C23B H23C 0.9900 . ?
C23B C24B 1.531(10) . ?
C24B H24B 0.9900 . ?
C24B H24C 0.9900 . ?
C24B C25B 1.519(10) . ?
C25B H25B 0.9900 . ?
C25B H25C 0.9900 . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2A P1A C11A 109.6(5) . . ?
C2A P1A C8A 111.0(5) . . ?
C8A P1A C11A 106.8(2) . . ?
C1A P1A C2A 100.1(4) . . ?
C1A P1A C11A 112.2(3) . . ?
C1A P1A C8A 117.0(3) . . ?
C7A B1A C20A 110.3(8) . . ?
C7A B1A C1A 103.1(5) . . ?
C14A B1A C7A 108.6(8) . . ?
C14A B1A C20A 113.6(6) . . ?
C14A B1A C1A 113.5(7) . . ?
C20A B1A C1A 107.3(6) . . ?
C3A C2A P1A 127.2(7) . . ?
C7A C2A P1A 109.5(6) . . ?
C7A C2A C3A 122.8(7) . . ?
C2A C3A H3A 120.8 . . ?
C4A C3A C2A 118.4(9) . . ?
C4A C3A H3A 120.8 . . ?
C3A C4A H4A 120.3 . . ?
C5A C4A C3A 119.5(8) . . ?
C5A C4A H4A 120.3 . . ?
C4A C5A H5A 119.2 . . ?
C6A C5A C4A 121.7(9) . . ?
C6A C5A H5A 119.2 . . ?
C5A C6A H6A 119.2 . . ?
C5A C6A C7A 121.5(8) . . ?
C7A C6A H6A 119.2 . . ?
C2A C7A B1A 118.7(7) . . ?
C2A C7A C6A 115.6(7) . . ?
C6A C7A B1A 125.7(7) . . ?
P1A C11A H11A 107.4 . . ?
C13A C11A P1A 111.1(4) . . ?
C13A C11A H11A 107.4 . . ?
C12A C11A P1A 111.4(3) . . ?
C12A C11A H11A 107.4 . . ?
C12A C11A C13A 111.8(6) . . ?
C11A C13A H13A 109.5 . . ?
C11A C13A H1 109.5 . . ?
C11A C13A H2 109.5 . . ?
H13A C13A H1 109.5 . . ?
H13A C13A H2 109.5 . . ?
H1 C13A H2 109.5 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H3 109.5 . . ?
C11A C12A H4 109.5 . . ?
H12A C12A H3 109.5 . . ?
H12A C12A H4 109.5 . . ?
H3 C12A H4 109.5 . . ?
P1A C8A H8A 105.2 . . ?
C9A C8A P1A 114.9(4) . . ?
C9A C8A H8A 105.2 . . ?
C9A C8A C10A 111.3(4) . . ?
C10A C8A P1A 113.9(3) . . ?
C10A C8A H8A 105.2 . . ?
C8A C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
C8A C9A H9AA 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
H9AB C9A H9AA 109.5 . . ?
H9AC C9A H9AA 109.5 . . ?
C8A C10A H10A 109.5 . . ?
C8A C10A H5 109.5 . . ?
C8A C10A H6 109.5 . . ?
H10A C10A H5 109.5 . . ?
H10A C10A H6 109.5 . . ?
H5 C10A H6 109.5 . . ?
B1A C14A H14A 106.2 . . ?
C15A C14A B1A 113.5(8) . . ?
C15A C14A H14A 106.2 . . ?
C19A C14A B1A 115.5(7) . . ?
C19A C14A H14A 106.2 . . ?
C19A C14A C15A 108.4(8) . . ?
C14A C15A H15A 108.9 . . ?
C14A C15A H7 108.9 . . ?
H15A C15A H7 107.7 . . ?
C16A C15A C14A 113.2(8) . . ?
C16A C15A H15A 108.9 . . ?
C16A C15A H7 108.9 . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H8 109.5 . . ?
H16A C16A H8 108.0 . . ?
C17A C16A C15A 110.9(9) . . ?
C17A C16A H16A 109.5 . . ?
C17A C16A H8 109.5 . . ?
C16A C17A H17A 109.3 . . ?
C16A C17A H9 109.3 . . ?
C16A C17A C18A 111.8(7) . . ?
H17A C17A H9 107.9 . . ?
C18A C17A H17A 109.3 . . ?
C18A C17A H9 109.3 . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H10 109.5 . . ?
H18A C18A H10 108.1 . . ?
C19A C18A C17A 110.8(8) . . ?
C19A C18A H18A 109.5 . . ?
C19A C18A H10 109.5 . . ?
C14A C19A H19A 109.4 . . ?
C14A C19A H11 109.4 . . ?
C18A C19A C14A 111.1(9) . . ?
C18A C19A H19A 109.4 . . ?
C18A C19A H11 109.4 . . ?
H19A C19A H11 108.0 . . ?
B1A C20A H20A 106.8 . . ?
C21A C20A B1A 113.2(7) . . ?
C21A C20A H20A 106.8 . . ?
C25A C20A B1A 115.7(7) . . ?
C25A C20A H20A 106.8 . . ?
C25A C20A C21A 107.1(8) . . ?
C20A C21A H21A 109.3 . . ?
C20A C21A H12 109.3 . . ?
H21A C21A H12 108.0 . . ?
C22A C21A C20A 111.6(8) . . ?
C22A C21A H21A 109.3 . . ?
C22A C21A H12 109.3 . . ?
C21A C22A H22A 109.3 . . ?
C21A C22A H13 109.3 . . ?
H22A C22A H13 107.9 . . ?
C23A C22A C21A 111.8(9) . . ?
C23A C22A H22A 109.3 . . ?
C23A C22A H13 109.3 . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H14 109.5 . . ?
C22A C23A C24A 110.9(8) . . ?
H23A C23A H14 108.1 . . ?
C24A C23A H23A 109.5 . . ?
C24A C23A H14 109.5 . . ?
C23A C24A H24A 109.2 . . ?
C23A C24A H15 109.2 . . ?
H24A C24A H15 107.9 . . ?
C25A C24A C23A 111.9(8) . . ?
C25A C24A H24A 109.2 . . ?
C25A C24A H15 109.2 . . ?
C20A C25A H25A 109.1 . . ?
C20A C25A H16 109.1 . . ?
C24A C25A C20A 112.7(9) . . ?
C24A C25A H25A 109.1 . . ?
C24A C25A H16 109.1 . . ?
H25A C25A H16 107.8 . . ?
P1A C1A H1A 110.2 . . ?
P1A C1A H2A 110.2 . . ?
B1A C1A P1A 107.7(4) . . ?
B1A C1A H1A 110.2 . . ?
B1A C1A H2A 110.2 . . ?
H1A C1A H2A 108.5 . . ?
C2B P1B C8B 109.6(7) . . ?
C2B P1B C1B 92.5(5) . . ?
C11B P1B C2B 115.4(7) . . ?
C11B P1B C8B 124.3(6) . . ?
C11B P1B C1B 109.2(7) . . ?
C8B P1B C1B 99.8(6) . . ?
C7B B1B C14B 111.6(10) . . ?
C7B B1B C20B 114.2(11) . . ?
C7B B1B C1B 103.9(7) . . ?
C14B B1B C1B 106.7(9) . . ?
C20B B1B C14B 109.4(8) . . ?
C20B B1B C1B 110.6(8) . . ?
C3B C2B P1B 122.6(8) . . ?
C3B C2B C7B 121.4(9) . . ?
C7B C2B P1B 115.9(8) . . ?
C2B C3B H3B 119.7 . . ?
C4B C3B C2B 120.7(10) . . ?
C4B C3B H3B 119.7 . . ?
C3B C4B H4B 120.4 . . ?
C3B C4B C5B 119.3(10) . . ?
C5B C4B H4B 120.4 . . ?
C4B C5B H5B 120.2 . . ?
C6B C5B C4B 119.7(10) . . ?
C6B C5B H5B 120.2 . . ?
C5B C6B H6B 118.2 . . ?
C5B C6B C7B 123.5(10) . . ?
C7B C6B H6B 118.2 . . ?
C2B C7B B1B 120.0(9) . . ?
C2B C7B C6B 114.5(9) . . ?
C6B C7B B1B 125.5(9) . . ?
P1B C11B H11B 102.3 . . ?
C13B C11B P1B 117.5(9) . . ?
C13B C11B H11B 102.3 . . ?
C13B C11B C12B 109.2(11) . . ?
C12B C11B P1B 120.0(8) . . ?
C12B C11B H11B 102.3 . . ?
C11B C13B H13B 109.5 . . ?
C11B C13B H13C 109.5 . . ?
C11B C13B H13D 109.5 . . ?
H13B C13B H13C 109.5 . . ?
H13B C13B H13D 109.5 . . ?
H13C C13B H13D 109.5 . . ?
C11B C12B H12B 109.5 . . ?
C11B C12B H12C 109.5 . . ?
C11B C12B H12D 109.5 . . ?
H12B C12B H12C 109.5 . . ?
H12B C12B H12D 109.5 . . ?
H12C C12B H12D 109.5 . . ?
P1B C8B H8B 111.4 . . ?
C9B C8B P1B 100.4(8) . . ?
C9B C8B H8B 111.4 . . ?
C10B C8B P1B 113.8(9) . . ?
C10B C8B H8B 111.4 . . ?
C10B C8B C9B 107.9(9) . . ?
C8B C9B H9BA 109.5 . . ?
C8B C9B H9BB 109.5 . . ?
C8B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C8B C10B H10B 109.5 . . ?
C8B C10B H10C 109.5 . . ?
C8B C10B H10D 109.5 . . ?
H10B C10B H10C 109.5 . . ?
H10B C10B H10D 109.5 . . ?
H10C C10B H10D 109.5 . . ?
B1B C14B H14B 106.2 . . ?
C15B C14B B1B 115.7(10) . . ?
C15B C14B H14B 106.2 . . ?
C15B C14B C19B 107.1(11) . . ?
C19B C14B B1B 114.8(10) . . ?
C19B C14B H14B 106.2 . . ?
C14B C15B H15B 108.6 . . ?
C14B C15B H15C 108.6 . . ?
C14B C15B C16B 114.6(10) . . ?
H15B C15B H15C 107.6 . . ?
C16B C15B H15B 108.6 . . ?
C16B C15B H15C 108.6 . . ?
C15B C16B H16B 109.2 . . ?
C15B C16B H16C 109.2 . . ?
H16B C16B H16C 107.9 . . ?
C17B C16B C15B 112.2(12) . . ?
C17B C16B H16B 109.2 . . ?
C17B C16B H16C 109.2 . . ?
C16B C17B H17B 109.8 . . ?
C16B C17B H17C 109.8 . . ?
C16B C17B C18B 109.5(9) . . ?
H17B C17B H17C 108.2 . . ?
C18B C17B H17B 109.8 . . ?
C18B C17B H17C 109.8 . . ?
C17B C18B H18B 109.3 . . ?
C17B C18B H18C 109.3 . . ?
C17B C18B C19B 111.8(9) . . ?
H18B C18B H18C 107.9 . . ?
C19B C18B H18B 109.3 . . ?
C19B C18B H18C 109.3 . . ?
C14B C19B H19B 108.3 . . ?
C14B C19B H19C 108.3 . . ?
C18B C19B C14B 115.8(11) . . ?
C18B C19B H19B 108.3 . . ?
C18B C19B H19C 108.3 . . ?
H19B C19B H19C 107.4 . . ?
B1B C20B H20B 104.5 . . ?
C21B C20B B1B 115.7(9) . . ?
C21B C20B H20B 104.5 . . ?
C21B C20B C25B 109.1(10) . . ?
C25B C20B B1B 116.9(9) . . ?
C25B C20B H20B 104.5 . . ?
C20B C21B H21B 108.6 . . ?
C20B C21B H21C 108.6 . . ?
H21B C21B H21C 107.5 . . ?
C22B C21B C20B 114.8(10) . . ?
C22B C21B H21B 108.6 . . ?
C22B C21B H21C 108.6 . . ?
C21B C22B H22B 109.5 . . ?
C21B C22B H22C 109.5 . . ?
H22B C22B H22C 108.1 . . ?
C23B C22B C21B 110.7(12) . . ?
C23B C22B H22B 109.5 . . ?
C23B C22B H22C 109.5 . . ?
C22B C23B H23B 109.4 . . ?
C22B C23B H23C 109.4 . . ?
C22B C23B C24B 111.0(11) . . ?
H23B C23B H23C 108.0 . . ?
C24B C23B H23B 109.4 . . ?
C24B C23B H23C 109.4 . . ?
C23B C24B H24B 109.3 . . ?
C23B C24B H24C 109.3 . . ?
H24B C24B H24C 107.9 . . ?
C25B C24B C23B 111.7(11) . . ?
C25B C24B H24B 109.3 . . ?
C25B C24B H24C 109.3 . . ?
C20B C25B H25B 108.9 . . ?
C20B C25B H25C 108.9 . . ?
C24B C25B C20B 113.2(10) . . ?
C24B C25B H25B 108.9 . . ?
C24B C25B H25C 108.9 . . ?
H25B C25B H25C 107.8 . . ?
P1B C1B H1BA 110.3 . . ?
P1B C1B H1BB 110.3 . . ?
B1B C1B P1B 107.0(6) . . ?
B1B C1B H1BA 110.3 . . ?
B1B C1B H1BB 110.3 . . ?
H1BA C1B H1BB 108.6 . . ?

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
P1A C2A C3A C4A 179.2(13) . . . . ?
P1A C2A C7A B1A 0(2) . . . . ?
P1A C2A C7A C6A -179.1(16) . . . . ?
B1A C14A C15A C16A -174.6(11) . . . . ?
B1A C14A C19A C18A 174.5(11) . . . . ?
B1A C20A C21A C22A 172.6(10) . . . . ?
B1A C20A C25A C24A -174.3(10) . . . . ?
C2A P1A C11A C13A -50.2(7) . . . . ?
C2A P1A C11A C12A -175.5(5) . . . . ?
C2A P1A C8A C9A -77.8(5) . . . . ?
C2A P1A C8A C10A 152.2(5) . . . . ?
C2A P1A C1A B1A -9.4(7) . . . . ?
C2A C3A C4A C5A -4(3) . . . . ?
C3A C2A C7A B1A 172.8(15) . . . . ?
C3A C2A C7A C6A -7(3) . . . . ?
C3A C4A C5A C6A -2(3) . . . . ?
C4A C5A C6A C7A 4(3) . . . . ?
C5A C6A C7A B1A -178.7(18) . . . . ?
C5A C6A C7A C2A 1(3) . . . . ?
C7A B1A C14A C15A 64.6(13) . . . . ?
C7A B1A C14A C19A -169.3(11) . . . . ?
C7A B1A C20A C21A 64.7(10) . . . . ?
C7A B1A C20A C25A -59.4(12) . . . . ?
C7A B1A C1A P1A 9.7(9) . . . . ?
C7A C2A C3A C4A 8(3) . . . . ?
C11A P1A C2A C3A -48.2(16) . . . . ?
C11A P1A C2A C7A 123.7(12) . . . . ?
C11A P1A C8A C9A 41.7(4) . . . . ?
C11A P1A C8A C10A -88.4(4) . . . . ?
C11A P1A C1A B1A -125.5(5) . . . . ?
C8A P1A C2A C3A 69.6(16) . . . . ?
C8A P1A C2A C7A -118.5(12) . . . . ?
C8A P1A C11A C13A -170.5(6) . . . . ?
C8A P1A C11A C12A 64.1(3) . . . . ?
C8A P1A C1A B1A 110.6(5) . . . . ?
C14A B1A C7A C2A -127.4(16) . . . . ?
C14A B1A C7A C6A 52(2) . . . . ?
C14A B1A C20A C21A -57.4(12) . . . . ?
C14A B1A C20A C25A 178.5(10) . . . . ?
C14A B1A C1A P1A 127.0(6) . . . . ?
C14A C15A C16A C17A -54.8(16) . . . . ?
C15A C14A C19A C18A -56.8(15) . . . . ?
C15A C16A C17A C18A 53.9(14) . . . . ?
C16A C17A C18A C19A -56.1(13) . . . . ?
C17A C18A C19A C14A 57.9(15) . . . . ?
C19A C14A C15A C16A 55.6(15) . . . . ?
C20A B1A C7A C2A 107.5(16) . . . . ?
C20A B1A C7A C6A -73(2) . . . . ?
C20A B1A C14A C15A -172.4(11) . . . . ?
C20A B1A C14A C19A -46.2(13) . . . . ?
C20A B1A C1A P1A -106.7(7) . . . . ?
C20A C21A C22A C23A 57.8(14) . . . . ?
C21A C20A C25A C24A 58.4(13) . . . . ?
C21A C22A C23A C24A -52.7(14) . . . . ?
C22A C23A C24A C25A 51.9(15) . . . . ?
C23A C24A C25A C20A -56.4(16) . . . . ?
C25A C20A C21A C22A -58.7(13) . . . . ?
C1A P1A C2A C3A -166.3(15) . . . . ?
C1A P1A C2A C7A 5.6(13) . . . . ?
C1A P1A C11A C13A 60.1(7) . . . . ?
C1A P1A C11A C12A -65.3(4) . . . . ?
C1A P1A C8A C9A 168.3(4) . . . . ?
C1A P1A C8A C10A 38.2(5) . . . . ?
C1A B1A C7A C2A -6.7(18) . . . . ?
C1A B1A C7A C6A 172.8(19) . . . . ?
C1A B1A C14A C15A -49.4(12) . . . . ?
C1A B1A C14A C19A 76.7(12) . . . . ?
C1A B1A C20A C21A 176.3(9) . . . . ?
C1A B1A C20A C25A 52.2(11) . . . . ?
P1B C2B C3B C4B 175.3(17) . . . . ?
P1B C2B C7B B1B 4(3) . . . . ?
P1B C2B C7B C6B -174.8(19) . . . . ?
B1B C14B C15B C16B -179.8(15) . . . . ?
B1B C14B C19B C18B 179.7(13) . . . . ?
B1B C20B C21B C22B 173.5(13) . . . . ?
B1B C20B C25B C24B -175.0(13) . . . . ?
C2B P1B C11B C13B -36.2(16) . . . . ?
C2B P1B C11B C12B -172.9(10) . . . . ?
C2B P1B C8B C9B -82.5(9) . . . . ?
C2B P1B C8B C10B 162.6(9) . . . . ?
C2B C3B C4B C5B 2(3) . . . . ?
C3B C2B C7B B1B -171.5(19) . . . . ?
C3B C2B C7B C6B 10(4) . . . . ?
C3B C4B C5B C6B 5(4) . . . . ?
C4B C5B C6B C7B -4(4) . . . . ?
C5B C6B C7B B1B 179(2) . . . . ?
C5B C6B C7B C2B -3(4) . . . . ?
C7B B1B C14B C15B 55.3(18) . . . . ?
C7B B1B C14B C19B -179.1(14) . . . . ?
C7B B1B C20B C21B 69.0(14) . . . . ?
C7B B1B C20B C25B -61.7(15) . . . . ?
C7B B1B C1B P1B 8.0(12) . . . . ?
C7B C2B C3B C4B -10(3) . . . . ?
C11B P1B C2B C3B -71(2) . . . . ?
C11B P1B C2B C7B 114.4(18) . . . . ?
C11B P1B C8B C9B 59.9(13) . . . . ?
C11B P1B C8B C10B -55.0(14) . . . . ?
C8B P1B C2B C3B 75.5(19) . . . . ?
C8B P1B C2B C7B -99.5(18) . . . . ?
C8B P1B C11B C13B -176.7(11) . . . . ?
C8B P1B C11B C12B 46.6(16) . . . . ?
C14B B1B C7B C2B -123(2) . . . . ?
C14B B1B C7B C6B 56(3) . . . . ?
C14B B1B C20B C21B -57.0(16) . . . . ?
C14B B1B C20B C25B 172.4(14) . . . . ?
C14B B1B C1B P1B 126.0(7) . . . . ?
C14B C15B C16B C17B -57(2) . . . . ?
C15B C14B C19B C18B -50.4(19) . . . . ?
C15B C16B C17B C18B 55.6(17) . . . . ?
C16B C17B C18B C19B -54.3(16) . . . . ?
C17B C18B C19B C14B 54.4(18) . . . . ?
C19B C14B C15B C16B 51(2) . . . . ?
C20B B1B C7B C2B 113(2) . . . . ?
C20B B1B C7B C6B -69(3) . . . . ?
C20B B1B C14B C15B -177.3(14) . . . . ?
C20B B1B C14B C19B -51.7(16) . . . . ?
C20B B1B C1B P1B -115.1(8) . . . . ?
C20B C21B C22B C23B 55.2(19) . . . . ?
C21B C20B C25B C24B 51.3(19) . . . . ?
C21B C22B C23B C24B -54.9(18) . . . . ?
C22B C23B C24B C25B 55(2) . . . . ?
C23B C24B C25B C20B -54(2) . . . . ?
C25B C20B C21B C22B -52.2(19) . . . . ?
C1B P1B C2B C3B 176.8(18) . . . . ?
C1B P1B C2B C7B 1.8(18) . . . . ?
C1B P1B C11B C13B 66.2(13) . . . . ?
C1B P1B C11B C12B -70.5(12) . . . . ?
C1B P1B C8B C9B -178.7(8) . . . . ?
C1B P1B C8B C10B 66.4(10) . . . . ?
C1B B1B C7B C2B -8(2) . . . . ?
C1B B1B C7B C6B 170(2) . . . . ?
C1B B1B C14B C15B -57.6(16) . . . . ?
C1B B1B C14B C19B 67.9(14) . . . . ?
C1B B1B C20B C21B -174.2(12) . . . . ?
C1B B1B C20B C25B 55.2(15) . . . . ?

_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_riv2214m2
_database_code_depnum_ccdc_archive 'CCDC 2220680'
loop_
_audit_author_name
_audit_author_address
'Michael J Ferguson'
;University of Alberta
Canada
;
_audit_update_record             
;
2022-11-18 deposited with the CCDC.	2022-12-20 downloaded from the CCDC.
;
_audit_creation_date             2022-02-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H42 B P'
_chemical_formula_sum            'C25 H42 B P'
_chemical_formula_weight         384.36
_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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.7112(4)
_cell_length_b                   11.6101(4)
_cell_length_c                   18.4751(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.8380(10)
_cell_angle_gamma                90
_cell_volume                     2297.28(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5774
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      26.510
_cell_measurement_theta_min      2.184
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.969
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             848
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 1.00 0.0770
0.00 0.00 -1.00 0.1090
0.00 -1.00 0.00 0.0750
1.00 -1.00 -1.00 0.0720
-1.00 1.00 1.00 0.0390
-1.00 0.00 1.00 0.0100
1.00 0.00 -1.00 0.0420
1.00 0.00 0.00 0.0600
-1.00 0.00 0.00 0.0550
2.00 1.00 -2.00 0.0320
-2.00 -1.00 2.00 0.0220
0.00 -2.00 -1.00 0.0780
-2.00 -1.00 0.00 0.0500
2.00 1.00 0.00 0.0490

_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.065
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 1.000
_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       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26118
_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         26.666
_diffrn_reflns_theta_min         2.072
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3947
_reflns_number_total             4835
_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       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         4835
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.028
_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)+(0.0473P)²+0.7652P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0997
_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:
 C20(H20), C14(H14), C9(H9), C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C25(H25A,H25B), C1(H1A,H1B), C19(H19A,H19B), C15(H15A,H15B),
 C18(H18A,H18B), C22(H22A,H22B), C17(H17A,H17B), C23(H23A,H23B), C16(H16A,H16B),
  C24(H24A,H24B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C4(H4), C5(H5), C3(H3)
2.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C10(H10A,H10B,
 H10C)
;
_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
P1 P 0.43544(3) 0.72642(3) 0.64277(2) 0.01865(10) Uani 1 1 d . . . . .
C7 C 0.49309(12) 0.50373(11) 0.68112(7) 0.0186(3) Uani 1 1 d . . . . .
C20 C 0.69634(12) 0.63446(11) 0.63616(7) 0.0190(3) Uani 1 1 d . . . . .
H20 H 0.661665 0.643670 0.585946 0.023 Uiso 1 1 calc R U . . .
C14 C 0.59477(12) 0.66120(11) 0.77432(7) 0.0190(3) Uani 1 1 d . . . . .
H14 H 0.616852 0.744883 0.775103 0.023 Uiso 1 1 calc R U . . .
C6 C 0.54205(14) 0.39424(12) 0.69714(7) 0.0223(3) Uani 1 1 d . . . . .
H6 H 0.625967 0.388490 0.714116 0.027 Uiso 1 1 calc R U . . .
C21 C 0.78509(13) 0.53035(13) 0.63268(8) 0.0248(3) Uani 1 1 d . . . . .
H21A H 0.822507 0.516748 0.681248 0.030 Uiso 1 1 calc R U . . .
H21B H 0.736748 0.460889 0.618830 0.030 Uiso 1 1 calc R U . . .
C2 C 0.36596(13) 0.50698(12) 0.66051(7) 0.0218(3) Uani 1 1 d . . . . .
C25 C 0.77268(14) 0.74405(12) 0.65096(8) 0.0257(3) Uani 1 1 d . . . . .
H25A H 0.716126 0.811441 0.648724 0.031 Uiso 1 1 calc R U . . .
H25B H 0.808444 0.740005 0.700609 0.031 Uiso 1 1 calc R U . . .
C1 C 0.30659(13) 0.62490(13) 0.65204(8) 0.0254(3) Uani 1 1 d . . . . .
H1A H 0.256453 0.643972 0.695007 0.030 Uiso 1 1 calc R U . . .
H1B H 0.251449 0.627052 0.608582 0.030 Uiso 1 1 calc R U . . .
C19 C 0.70191(13) 0.59534(13) 0.81246(8) 0.0258(3) Uani 1 1 d . . . . .
H19A H 0.682363 0.511997 0.812204 0.031 Uiso 1 1 calc R U . . .
H19B H 0.779667 0.606610 0.785028 0.031 Uiso 1 1 calc R U . . .
C9 C 0.43494(14) 0.75456(12) 0.54421(8) 0.0246(3) Uani 1 1 d . . . . .
H9 H 0.352470 0.790783 0.532277 0.030 Uiso 1 1 calc R U . . .
C4 C 0.34998(15) 0.29988(14) 0.66390(8) 0.0308(4) Uani 1 1 d . . . . .
H4 H 0.303141 0.231395 0.656129 0.037 Uiso 1 1 calc R U . . .
C5 C 0.47226(15) 0.29407(13) 0.68907(8) 0.0279(3) Uani 1 1 d . . . . .
H5 H 0.508405 0.221601 0.700812 0.033 Uiso 1 1 calc R U . . .
C3 C 0.29665(14) 0.40650(14) 0.65017(8) 0.0291(3) Uani 1 1 d . . . . .
H3 H 0.212407 0.411186 0.633623 0.035 Uiso 1 1 calc R U . . .
C15 C 0.47903(14) 0.64536(15) 0.82132(8) 0.0309(4) Uani 1 1 d . . . . .
H15A H 0.408330 0.687986 0.798948 0.037 Uiso 1 1 calc R U . . .
H15B H 0.456409 0.562688 0.821993 0.037 Uiso 1 1 calc R U . . .
C8 C 0.38014(14) 0.85955(13) 0.68629(8) 0.0281(3) Uani 1 1 d . . . . .
H8 H 0.351461 0.835703 0.735327 0.034 Uiso 1 1 calc R U . . .
C13 C 0.44042(16) 0.64283(14) 0.50057(8) 0.0316(4) Uani 1 1 d . . . . .
H13A H 0.520577 0.604497 0.509853 0.047 Uiso 1 1 calc R U . . .
H13B H 0.431999 0.660454 0.448852 0.047 Uiso 1 1 calc R U . . .
H13C H 0.372190 0.591931 0.515030 0.047 Uiso 1 1 calc R U . . .
C18 C 0.72358(15) 0.63490(16) 0.89073(8) 0.0354(4) Uani 1 1 d . . . . .
H18A H 0.790939 0.587966 0.913137 0.042 Uiso 1 1 calc R U . . .
H18B H 0.751294 0.716242 0.890835 0.042 Uiso 1 1 calc R U . . .
C12 C 0.53464(16) 0.83960(13) 0.51948(8) 0.0338(4) Uani 1 1 d . . . . .
H12A H 0.526687 0.911768 0.546528 0.051 Uiso 1 1 calc R U . . .
H12B H 0.523467 0.854895 0.467619 0.051 Uiso 1 1 calc R U . . .
H12C H 0.617661 0.806624 0.528429 0.051 Uiso 1 1 calc R U . . .
C11 C 0.48136(17) 0.94957(14) 0.69987(10) 0.0386(4) Uani 1 1 d . . . . .
H11A H 0.554775 0.912651 0.722038 0.058 Uiso 1 1 calc R U . . .
H11B H 0.449779 1.009053 0.732483 0.058 Uiso 1 1 calc R U . . .
H11C H 0.504621 0.984897 0.653814 0.058 Uiso 1 1 calc R U . . .
B1 B 0.57362(14) 0.62336(13) 0.68876(8) 0.0172(3) Uani 1 1 d . . . . .
C22 C 0.88944(15) 0.54906(14) 0.57813(9) 0.0349(4) Uani 1 1 d . . . . .
H22A H 0.946467 0.481957 0.579308 0.042 Uiso 1 1 calc R U . . .
H22B H 0.852585 0.554484 0.528793 0.042 Uiso 1 1 calc R U . . .
C17 C 0.60619(16) 0.62391(16) 0.93559(8) 0.0365(4) Uani 1 1 d . . . . .
H17A H 0.621756 0.656617 0.984382 0.044 Uiso 1 1 calc R U . . .
H17B H 0.584678 0.541504 0.941278 0.044 Uiso 1 1 calc R U . . .
C23 C 0.96332(15) 0.65765(15) 0.59443(10) 0.0374(4) Uani 1 1 d . . . . .
H23A H 1.007943 0.648806 0.641410 0.045 Uiso 1 1 calc R U . . .
H23B H 1.026426 0.669207 0.556489 0.045 Uiso 1 1 calc R U . . .
C16 C 0.49759(16) 0.68700(17) 0.89926(8) 0.0387(4) Uani 1 1 d . . . . .
H16A H 0.514381 0.770854 0.899401 0.046 Uiso 1 1 calc R U . . .
H16B H 0.420388 0.673231 0.926781 0.046 Uiso 1 1 calc R U . . .
C24 C 0.87883(15) 0.76223(14) 0.59745(10) 0.0349(4) Uani 1 1 d . . . . .
H24A H 0.843139 0.777400 0.548645 0.042 Uiso 1 1 calc R U . . .
H24B H 0.928479 0.830385 0.612310 0.042 Uiso 1 1 calc R U . . .
C10 C 0.26606(18) 0.91270(18) 0.64886(12) 0.0547(6) Uani 1 1 d . . . . .
H10A H 0.290336 0.945112 0.602156 0.082 Uiso 1 1 calc R U . . .
H10B H 0.232200 0.973909 0.679380 0.082 Uiso 1 1 calc R U . . .
H10C H 0.202366 0.853227 0.641014 0.082 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
P1 C1 1.8249(15) . ?
P1 C9 1.8499(14) . ?
P1 C8 1.8439(14) . ?
P1 B1 2.0754(15) . ?
C7 C6 1.4050(19) . ?
C7 C2 1.4091(19) . ?
C7 B1 1.6398(19) . ?
C20 H20 1.0000 . ?
C20 C21 1.5397(18) . ?
C20 C25 1.5348(19) . ?
C20 B1 1.6510(19) . ?
C14 H14 1.0000 . ?
C14 C19 1.5410(19) . ?
C14 C15 1.5350(19) . ?
C14 B1 1.653(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.389(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.531(2) . ?
C2 C1 1.517(2) . ?
C2 C3 1.394(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C24 1.532(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C18 1.532(2) . ?
C9 H9 1.0000 . ?
C9 C13 1.529(2) . ?
C9 C12 1.529(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(2) . ?
C4 C3 1.385(2) . ?
C5 H5 0.9500 . ?
C3 H3 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.529(2) . ?
C8 H8 1.0000 . ?
C8 C11 1.524(2) . ?
C8 C10 1.526(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17 1.521(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.516(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C16 1.522(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.516(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
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
C1 P1 C9 102.42(7) . . ?
C1 P1 C8 104.61(7) . . ?
C1 P1 B1 97.18(6) . . ?
C9 P1 B1 119.77(6) . . ?
C8 P1 C9 106.55(7) . . ?
C8 P1 B1 122.44(7) . . ?
C6 C7 C2 115.94(12) . . ?
C6 C7 B1 123.64(12) . . ?
C2 C7 B1 120.37(12) . . ?
C21 C20 H20 105.4 . . ?
C21 C20 B1 117.43(11) . . ?
C25 C20 H20 105.4 . . ?
C25 C20 C21 109.30(11) . . ?
C25 C20 B1 112.74(11) . . ?
B1 C20 H20 105.4 . . ?
C19 C14 H14 107.5 . . ?
C19 C14 B1 113.34(11) . . ?
C15 C14 H14 107.5 . . ?
C15 C14 C19 106.51(11) . . ?
C15 C14 B1 114.11(11) . . ?
B1 C14 H14 107.5 . . ?
C7 C6 H6 118.8 . . ?
C5 C6 C7 122.42(14) . . ?
C5 C6 H6 118.8 . . ?
C20 C21 H21A 109.2 . . ?
C20 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 C20 111.91(12) . . ?
C22 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
C7 C2 C1 117.01(12) . . ?
C3 C2 C7 121.67(13) . . ?
C3 C2 C1 121.30(13) . . ?
C20 C25 H25A 108.9 . . ?
C20 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C24 C25 C20 113.44(12) . . ?
C24 C25 H25A 108.9 . . ?
C24 C25 H25B 108.9 . . ?
P1 C1 H1A 110.5 . . ?
P1 C1 H1B 110.5 . . ?
C2 C1 P1 106.03(9) . . ?
C2 C1 H1A 110.5 . . ?
C2 C1 H1B 110.5 . . ?
H1A C1 H1B 108.7 . . ?
C14 C19 H19A 109.1 . . ?
C14 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C18 C19 C14 112.61(12) . . ?
C18 C19 H19A 109.1 . . ?
C18 C19 H19B 109.1 . . ?
P1 C9 H9 106.3 . . ?
C13 C9 P1 111.69(10) . . ?
C13 C9 H9 106.3 . . ?
C13 C9 C12 110.97(12) . . ?
C12 C9 P1 114.59(10) . . ?
C12 C9 H9 106.3 . . ?
C5 C4 H4 120.3 . . ?
C5 C4 C3 119.37(14) . . ?
C3 C4 H4 120.3 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.00(14) . . ?
C4 C5 H5 120.0 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.34(14) . . ?
C4 C3 H3 119.8 . . ?
C14 C15 H15A 108.9 . . ?
C14 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 C14 113.57(13) . . ?
C16 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
P1 C8 H8 105.5 . . ?
C11 C8 P1 114.48(11) . . ?
C11 C8 H8 105.5 . . ?
C11 C8 C10 111.12(14) . . ?
C10 C8 P1 113.69(11) . . ?
C10 C8 H8 105.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C17 C18 C19 111.97(13) . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 B1 P1 94.71(8) . . ?
C7 B1 C20 115.97(11) . . ?
C7 B1 C14 111.83(11) . . ?
C20 B1 P1 106.45(9) . . ?
C20 B1 C14 116.29(11) . . ?
C14 B1 P1 108.98(9) . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 C21 111.78(13) . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 C16 110.59(13) . . ?
H17A C17 H17B 108.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C22 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 C22 111.29(13) . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C17 C16 C15 110.55(13) . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C25 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C23 C24 C25 111.25(13) . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
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 . . ?

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
C7 C6 C5 C4 0.5(2) . . . . ?
C7 C2 C1 P1 18.52(15) . . . . ?
C7 C2 C3 C4 3.6(2) . . . . ?
C20 C21 C22 C23 56.25(18) . . . . ?
C20 C25 C24 C23 -54.39(19) . . . . ?
C14 C19 C18 C17 56.78(18) . . . . ?
C14 C15 C16 C17 -58.3(2) . . . . ?
C6 C7 C2 C1 172.57(12) . . . . ?
C6 C7 C2 C3 -5.78(19) . . . . ?
C6 C7 B1 P1 173.34(11) . . . . ?
C6 C7 B1 C20 62.48(17) . . . . ?
C6 C7 B1 C14 -74.05(16) . . . . ?
C21 C20 C25 C24 53.53(16) . . . . ?
C21 C20 B1 P1 -150.67(10) . . . . ?
C21 C20 B1 C7 -46.84(17) . . . . ?
C21 C20 B1 C14 87.73(15) . . . . ?
C21 C22 C23 C24 -55.73(19) . . . . ?
C2 C7 C6 C5 3.8(2) . . . . ?
C2 C7 B1 P1 -9.49(13) . . . . ?
C2 C7 B1 C20 -120.35(13) . . . . ?
C2 C7 B1 C14 103.12(14) . . . . ?
C25 C20 C21 C22 -53.91(16) . . . . ?
C25 C20 B1 P1 80.92(12) . . . . ?
C25 C20 B1 C7 -175.26(11) . . . . ?
C25 C20 B1 C14 -40.68(16) . . . . ?
C1 P1 C9 C13 -53.24(12) . . . . ?
C1 P1 C9 C12 179.49(11) . . . . ?
C1 P1 C8 C11 167.59(12) . . . . ?
C1 P1 C8 C10 -63.21(15) . . . . ?
C1 C2 C3 C4 -174.72(13) . . . . ?
C19 C14 C15 C16 57.44(17) . . . . ?
C19 C14 B1 P1 -176.15(9) . . . . ?
C19 C14 B1 C7 80.48(14) . . . . ?
C19 C14 B1 C20 -55.90(15) . . . . ?
C19 C18 C17 C16 -54.20(19) . . . . ?
C9 P1 C1 C2 102.10(10) . . . . ?
C9 P1 C8 C11 -84.39(13) . . . . ?
C9 P1 C8 C10 44.81(15) . . . . ?
C5 C4 C3 C2 1.0(2) . . . . ?
C3 C2 C1 P1 -163.13(11) . . . . ?
C3 C4 C5 C6 -3.0(2) . . . . ?
C15 C14 C19 C18 -56.01(16) . . . . ?
C15 C14 B1 P1 61.70(13) . . . . ?
C15 C14 B1 C7 -41.67(16) . . . . ?
C15 C14 B1 C20 -178.05(12) . . . . ?
C8 P1 C1 C2 -146.87(10) . . . . ?
C8 P1 C9 C13 -162.80(11) . . . . ?
C8 P1 C9 C12 69.92(12) . . . . ?
C18 C17 C16 C15 54.2(2) . . . . ?
B1 P1 C1 C2 -20.60(10) . . . . ?
B1 P1 C9 C13 52.63(13) . . . . ?
B1 P1 C9 C12 -74.64(12) . . . . ?
B1 P1 C8 C11 59.00(14) . . . . ?
B1 P1 C8 C10 -171.80(13) . . . . ?
B1 C7 C6 C5 -178.94(13) . . . . ?
B1 C7 C2 C1 -4.81(18) . . . . ?
B1 C7 C2 C3 176.85(12) . . . . ?
B1 C20 C21 C22 176.05(12) . . . . ?
B1 C20 C25 C24 -173.94(12) . . . . ?
B1 C14 C19 C18 177.70(12) . . . . ?
B1 C14 C15 C16 -176.74(13) . . . . ?
C22 C23 C24 C25 54.20(19) . . . . ?

_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_riv1971
_database_code_depnum_ccdc_archive 'CCDC 2220683'
loop_
_audit_author_name
_audit_author_address
'Michael J Ferguson'
;University of Alberta
Canada
;
_audit_update_record             
;
2022-11-18 deposited with the CCDC.	2022-12-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H40 B Br2 P Si'
_chemical_formula_sum            'C24 H40 B Br2 P Si'
_chemical_formula_weight         558.25

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'
Si Si 0.2541 0.3302 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   9.9653(2)
_cell_length_b                   15.4219(4)
_cell_length_c                   17.1801(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.5652(13)
_cell_angle_gamma                90
_cell_volume                     2586.70(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8247
_cell_measurement_theta_min      3.89
_cell_measurement_theta_max      70.02

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_F_000             1152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.151
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.062
_exptl_absorpt_coefficient_mu    5.053
_shelx_estimated_absorpt_T_min   0.516
_shelx_estimated_absorpt_T_max   0.745
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5837
_exptl_absorpt_correction_T_max  0.8042
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13910
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.887
_diffrn_reflns_theta_max         70.205
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4905
_reflns_number_gt                4172
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0799P)²+3.4318P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4905
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1394
_refine_ls_wR_factor_gt          0.1333
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.12339(5) 0.40935(3) 0.06206(3) 0.05216(17) Uani 1 1 d . . . . .
Br2 Br -0.01841(4) 0.20056(4) 0.05225(3) 0.05496(18) Uani 1 1 d . . . . .
P1 P 0.21628(9) 0.25992(6) 0.22846(5) 0.0283(2) Uani 1 1 d . . . . .
Si1 Si 0.18120(10) 0.27071(6) 0.09230(5) 0.0297(2) Uani 1 1 d . . . . .
C1 C 0.2419(4) 0.3682(3) 0.2753(2) 0.0376(8) Uani 1 1 d . . . . .
H1 H 0.294683 0.402519 0.242164 0.045 Uiso 1 1 calc R U . . .
C2 C 0.3277(5) 0.3676(3) 0.3574(3) 0.0561(12) Uani 1 1 d . . . . .
H2A H 0.412730 0.335631 0.357306 0.084 Uiso 1 1 calc R U . . .
H2B H 0.349658 0.427314 0.374849 0.084 Uiso 1 1 calc R U . . .
H2C H 0.277062 0.339384 0.393700 0.084 Uiso 1 1 calc R U . . .
C3 C 0.1086(4) 0.4171(3) 0.2722(3) 0.0467(10) Uani 1 1 d . . . . .
H3A H 0.054954 0.416267 0.217716 0.070 Uiso 1 1 calc R U . . .
H3B H 0.056153 0.389285 0.307799 0.070 Uiso 1 1 calc R U . . .
H3C H 0.128750 0.477215 0.288948 0.070 Uiso 1 1 calc R U . . .
C4 C 0.1054(5) 0.1933(3) 0.2785(3) 0.0458(10) Uani 1 1 d . . . . .
H4 H 0.141535 0.199168 0.336916 0.055 Uiso 1 1 calc R U . . .
C5 C 0.1170(6) 0.0978(3) 0.2581(4) 0.0630(14) Uani 1 1 d . . . . .
H5A H 0.213689 0.080922 0.268257 0.095 Uiso 1 1 calc R U . . .
H5B H 0.068237 0.062674 0.291050 0.095 Uiso 1 1 calc R U . . .
H5C H 0.076348 0.088514 0.201895 0.095 Uiso 1 1 calc R U . . .
C6 C -0.0441(5) 0.2215(4) 0.2633(4) 0.0683(15) Uani 1 1 d . . . . .
H6A H -0.049482 0.282976 0.276698 0.102 Uiso 1 1 calc R U . . .
H6B H -0.085425 0.212714 0.207083 0.102 Uiso 1 1 calc R U . . .
H6C H -0.093535 0.186873 0.296238 0.102 Uiso 1 1 calc R U . . .
C11 C 0.3774(3) 0.2032(2) 0.23918(19) 0.0272(7) Uani 1 1 d . . . . .
C12 C 0.4313(3) 0.1866(2) 0.17071(19) 0.0254(6) Uani 1 1 d . . . . .
C13 C 0.5515(4) 0.1364(2) 0.1830(2) 0.0316(7) Uani 1 1 d . . . . .
H13 H 0.590403 0.122298 0.138436 0.038 Uiso 1 1 calc R U . . .
C14 C 0.6158(4) 0.1067(2) 0.2573(2) 0.0375(8) Uani 1 1 d . . . . .
H14 H 0.697661 0.073634 0.262753 0.045 Uiso 1 1 calc R U . . .
C15 C 0.5613(4) 0.1250(3) 0.3234(2) 0.0424(9) Uani 1 1 d . . . . .
H15 H 0.605871 0.105211 0.374447 0.051 Uiso 1 1 calc R U . . .
C16 C 0.4410(4) 0.1723(3) 0.3145(2) 0.0365(8) Uani 1 1 d . . . . .
H16 H 0.401534 0.183930 0.359348 0.044 Uiso 1 1 calc R U . . .
C21 C 0.4633(3) 0.3074(2) 0.0604(2) 0.0282(7) Uani 1 1 d . . . . .
H21 H 0.402856 0.342447 0.018446 0.034 Uiso 1 1 calc R U . . .
C22 C 0.5900(4) 0.2806(2) 0.0267(2) 0.0337(8) Uani 1 1 d . . . . .
H22A H 0.650141 0.243663 0.066128 0.040 Uiso 1 1 calc R U . . .
H22B H 0.559542 0.245794 -0.021991 0.040 Uiso 1 1 calc R U . . .
C23 C 0.6720(4) 0.3587(3) 0.0071(3) 0.0427(9) Uani 1 1 d . . . . .
H23A H 0.753371 0.337985 -0.012459 0.051 Uiso 1 1 calc R U . . .
H23B H 0.614827 0.393029 -0.035819 0.051 Uiso 1 1 calc R U . . .
C24 C 0.7181(5) 0.4161(3) 0.0795(3) 0.0498(11) Uani 1 1 d . . . . .
H24A H 0.766750 0.467452 0.064403 0.060 Uiso 1 1 calc R U . . .
H24B H 0.782431 0.383573 0.120609 0.060 Uiso 1 1 calc R U . . .
C25 C 0.5946(4) 0.4455(3) 0.1132(3) 0.0436(9) Uani 1 1 d . . . . .
H25A H 0.535741 0.483571 0.074177 0.052 Uiso 1 1 calc R U . . .
H25B H 0.626693 0.479438 0.162280 0.052 Uiso 1 1 calc R U . . .
C26 C 0.5105(4) 0.3674(2) 0.1319(2) 0.0361(8) Uani 1 1 d . . . . .
H26A H 0.566540 0.333468 0.175552 0.043 Uiso 1 1 calc R U . . .
H26B H 0.428951 0.388860 0.150739 0.043 Uiso 1 1 calc R U . . .
C31 C 0.3504(3) 0.1477(2) 0.01215(19) 0.0272(7) Uani 1 1 d . . . . .
H31 H 0.444320 0.133482 0.003750 0.033 Uiso 1 1 calc R U . . .
C32 C 0.2904(4) 0.0620(2) 0.0341(2) 0.0352(8) Uani 1 1 d . . . . .
H32A H 0.348378 0.039336 0.083578 0.042 Uiso 1 1 calc R U . . .
H32B H 0.197737 0.072593 0.044712 0.042 Uiso 1 1 calc R U . . .
C33 C 0.2810(4) -0.0063(3) -0.0312(2) 0.0431(9) Uani 1 1 d . . . . .
H33A H 0.374280 -0.021255 -0.038587 0.052 Uiso 1 1 calc R U . . .
H33B H 0.238234 -0.059587 -0.015178 0.052 Uiso 1 1 calc R U . . .
C34 C 0.1972(4) 0.0269(3) -0.1087(2) 0.0456(10) Uani 1 1 d . . . . .
H34A H 0.194953 -0.017631 -0.150450 0.055 Uiso 1 1 calc R U . . .
H34B H 0.101985 0.037380 -0.102395 0.055 Uiso 1 1 calc R U . . .
C35 C 0.2566(5) 0.1098(3) -0.1339(2) 0.0456(10) Uani 1 1 d . . . . .
H35A H 0.196597 0.131820 -0.182954 0.055 Uiso 1 1 calc R U . . .
H35B H 0.347798 0.097745 -0.146076 0.055 Uiso 1 1 calc R U . . .
C36 C 0.2706(4) 0.1795(2) -0.0686(2) 0.0338(8) Uani 1 1 d . . . . .
H36A H 0.317978 0.230676 -0.085249 0.041 Uiso 1 1 calc R U . . .
H36B H 0.178084 0.198148 -0.062830 0.041 Uiso 1 1 calc R U . . .
B1 B 0.3716(4) 0.2232(2) 0.0804(2) 0.0262(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Si1 2.2480(11) . ?
Br2 Si1 2.2477(11) . ?
P1 C11 1.805(3) . ?
P1 C4 1.843(4) . ?
P1 C1 1.849(4) . ?
P1 Si1 2.3008(12) . ?
Si1 B1 2.082(4) . ?
C1 C2 1.496(6) . ?
C1 C3 1.519(5) . ?
C4 C5 1.523(6) . ?
C4 C6 1.523(7) . ?
C11 C16 1.405(5) . ?
C11 C12 1.411(5) . ?
C12 C13 1.407(5) . ?
C12 B1 1.645(5) . ?
C13 C14 1.386(5) . ?
C14 C15 1.384(6) . ?
C15 C16 1.386(6) . ?
C21 C26 1.535(5) . ?
C21 C22 1.545(5) . ?
C21 B1 1.664(5) . ?
C22 C23 1.531(5) . ?
C23 C24 1.521(6) . ?
C24 C25 1.530(6) . ?
C25 C26 1.538(5) . ?
C31 C32 1.529(5) . ?
C31 C36 1.535(4) . ?
C31 B1 1.636(5) . ?
C32 C33 1.528(5) . ?
C33 C34 1.511(6) . ?
C34 C35 1.509(6) . ?
C35 C36 1.540(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 P1 C4 106.66(18) . . ?
C11 P1 C1 110.52(17) . . ?
C4 P1 C1 110.12(19) . . ?
C11 P1 Si1 95.13(11) . . ?
C4 P1 Si1 122.11(15) . . ?
C1 P1 Si1 110.89(13) . . ?
B1 Si1 Br2 124.65(11) . . ?
B1 Si1 Br1 120.57(11) . . ?
Br2 Si1 Br1 102.53(4) . . ?
B1 Si1 P1 96.81(11) . . ?
Br2 Si1 P1 102.78(5) . . ?
Br1 Si1 P1 106.46(5) . . ?
C2 C1 C3 111.5(3) . . ?
C2 C1 P1 114.0(3) . . ?
C3 C1 P1 112.9(3) . . ?
C5 C4 C6 110.6(4) . . ?
C5 C4 P1 110.6(3) . . ?
C6 C4 P1 114.7(3) . . ?
C16 C11 C12 122.0(3) . . ?
C16 C11 P1 119.1(3) . . ?
C12 C11 P1 118.8(2) . . ?
C13 C12 C11 115.5(3) . . ?
C13 C12 B1 117.8(3) . . ?
C11 C12 B1 126.7(3) . . ?
C14 C13 C12 122.9(3) . . ?
C15 C14 C13 120.2(3) . . ?
C14 C15 C16 119.3(3) . . ?
C15 C16 C11 120.1(3) . . ?
C26 C21 C22 108.6(3) . . ?
C26 C21 B1 113.4(3) . . ?
C22 C21 B1 113.1(3) . . ?
C23 C22 C21 112.7(3) . . ?
C24 C23 C22 111.3(3) . . ?
C23 C24 C25 110.4(3) . . ?
C24 C25 C26 111.1(3) . . ?
C21 C26 C25 113.4(3) . . ?
C32 C31 C36 110.1(3) . . ?
C32 C31 B1 116.0(3) . . ?
C36 C31 B1 113.0(3) . . ?
C33 C32 C31 112.6(3) . . ?
C34 C33 C32 110.8(3) . . ?
C35 C34 C33 111.2(3) . . ?
C34 C35 C36 111.5(3) . . ?
C31 C36 C35 113.0(3) . . ?
C31 B1 C12 113.7(3) . . ?
C31 B1 C21 113.9(3) . . ?
C12 B1 C21 110.7(3) . . ?
C31 B1 Si1 109.4(2) . . ?
C12 B1 Si1 101.1(2) . . ?
C21 B1 Si1 107.1(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 P1 Si1 B1 -7.39(16) . . . . ?
C4 P1 Si1 B1 -120.7(2) . . . . ?
C1 P1 Si1 B1 106.87(17) . . . . ?
C11 P1 Si1 Br2 120.50(11) . . . . ?
C4 P1 Si1 Br2 7.15(18) . . . . ?
C1 P1 Si1 Br2 -125.23(14) . . . . ?
C11 P1 Si1 Br1 -132.10(11) . . . . ?
C4 P1 Si1 Br1 114.55(18) . . . . ?
C1 P1 Si1 Br1 -17.84(14) . . . . ?
C11 P1 C1 C2 -48.1(4) . . . . ?
C4 P1 C1 C2 69.5(4) . . . . ?
Si1 P1 C1 C2 -152.3(3) . . . . ?
C11 P1 C1 C3 -176.8(3) . . . . ?
C4 P1 C1 C3 -59.2(4) . . . . ?
Si1 P1 C1 C3 79.0(3) . . . . ?
C11 P1 C4 C5 -43.4(4) . . . . ?
C1 P1 C4 C5 -163.3(3) . . . . ?
Si1 P1 C4 C5 64.0(4) . . . . ?
C11 P1 C4 C6 -169.3(3) . . . . ?
C1 P1 C4 C6 70.7(4) . . . . ?
Si1 P1 C4 C6 -62.0(4) . . . . ?
C4 P1 C11 C16 -48.4(3) . . . . ?
C1 P1 C11 C16 71.3(3) . . . . ?
Si1 P1 C11 C16 -174.1(3) . . . . ?
C4 P1 C11 C12 127.7(3) . . . . ?
C1 P1 C11 C12 -112.6(3) . . . . ?
Si1 P1 C11 C12 2.0(3) . . . . ?
C16 C11 C12 C13 0.7(5) . . . . ?
P1 C11 C12 C13 -175.3(2) . . . . ?
C16 C11 C12 B1 -176.6(3) . . . . ?
P1 C11 C12 B1 7.5(4) . . . . ?
C11 C12 C13 C14 -1.6(5) . . . . ?
B1 C12 C13 C14 175.9(3) . . . . ?
C12 C13 C14 C15 0.9(6) . . . . ?
C13 C14 C15 C16 0.8(6) . . . . ?
C14 C15 C16 C11 -1.6(6) . . . . ?
C12 C11 C16 C15 0.9(6) . . . . ?
P1 C11 C16 C15 176.8(3) . . . . ?
C26 C21 C22 C23 -54.2(4) . . . . ?
B1 C21 C22 C23 178.9(3) . . . . ?
C21 C22 C23 C24 57.1(5) . . . . ?
C22 C23 C24 C25 -56.4(5) . . . . ?
C23 C24 C25 C26 55.3(5) . . . . ?
C22 C21 C26 C25 53.7(4) . . . . ?
B1 C21 C26 C25 -179.7(3) . . . . ?
C24 C25 C26 C21 -55.6(5) . . . . ?
C36 C31 C32 C33 53.2(4) . . . . ?
B1 C31 C32 C33 -177.0(3) . . . . ?
C31 C32 C33 C34 -56.8(4) . . . . ?
C32 C33 C34 C35 57.3(5) . . . . ?
C33 C34 C35 C36 -55.6(5) . . . . ?
C32 C31 C36 C35 -51.3(4) . . . . ?
B1 C31 C36 C35 177.3(3) . . . . ?
C34 C35 C36 C31 53.3(4) . . . . ?
C32 C31 B1 C12 41.0(4) . . . . ?
C36 C31 B1 C12 169.5(3) . . . . ?
C32 C31 B1 C21 169.1(3) . . . . ?
C36 C31 B1 C21 -62.5(4) . . . . ?
C32 C31 B1 Si1 -71.1(3) . . . . ?
C36 C31 B1 Si1 57.3(3) . . . . ?
C13 C12 B1 C31 53.0(4) . . . . ?
C11 C12 B1 C31 -129.9(3) . . . . ?
C13 C12 B1 C21 -76.7(4) . . . . ?
C11 C12 B1 C21 100.5(4) . . . . ?
C13 C12 B1 Si1 170.0(2) . . . . ?
C11 C12 B1 Si1 -12.8(4) . . . . ?
C26 C21 B1 C31 -166.8(3) . . . . ?
C22 C21 B1 C31 -42.6(4) . . . . ?
C26 C21 B1 C12 -37.3(4) . . . . ?
C22 C21 B1 C12 86.9(3) . . . . ?
C26 C21 B1 Si1 72.1(3) . . . . ?
C22 C21 B1 Si1 -163.7(2) . . . . ?
Br2 Si1 B1 C31 19.9(3) . . . . ?
Br1 Si1 B1 C31 -115.7(2) . . . . ?
P1 Si1 B1 C31 130.6(2) . . . . ?
Br2 Si1 B1 C12 -100.3(2) . . . . ?
Br1 Si1 B1 C12 124.06(17) . . . . ?
P1 Si1 B1 C12 10.4(2) . . . . ?
Br2 Si1 B1 C21 143.76(17) . . . . ?
Br1 Si1 B1 C21 8.2(3) . . . . ?
P1 Si1 B1 C21 -105.5(2) . . . . ?

_refine_diff_density_max         1.441
_refine_diff_density_min         -1.029
_refine_diff_density_rms         0.093



####################################################################### 
# 
# 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_CH2PBMes-CH2
_database_code_depnum_ccdc_archive 'CCDC 2220682'
loop_
_audit_author_name
_audit_author_address
'Michael J Ferguson'
;University of Alberta
Canada
;
_audit_update_record             
;
2022-11-18 deposited with the CCDC.	2022-12-20 downloaded from the CCDC.
;
_audit_creation_date             2022-11-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            CH2PBMes(CH2)
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H44 B P'
_chemical_formula_sum            'C32 H44 B P'
_chemical_formula_weight         470.45
_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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.230(2)
_cell_length_b                   19.008(4)
_cell_length_c                   14.985(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.935(4)
_cell_angle_gamma                90
_cell_volume                     2840.0(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3917
_cell_measurement_temperature    193.15
_cell_measurement_theta_max      23.39
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.976
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9068
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
'SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,  J. Appl. Cryst. 48 (2015) 3-10'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 1.00 0.0980
0.00 -1.00 0.00 0.0840
0.00 1.00 0.00 0.0980
2.00 0.00 -1.00 0.0900
1.00 -1.00 -1.00 0.1020
2.00 1.00 -2.00 0.0930
1.00 0.00 -2.00 0.0920
0.00 -1.00 -2.00 0.1070
0.00 1.00 2.00 0.1010
0.00 0.00 -1.00 0.1100
0.00 0.00 1.00 0.0970
0.00 -1.00 1.00 0.1220
0.00 1.00 -1.00 0.1290
0.00 -2.00 1.00 0.1170
1.00 2.00 2.00 0.1030
1.00 -2.00 2.00 0.1020
1.00 2.00 1.00 0.0980
2.00 0.00 1.00 0.0890
-1.00 0.00 1.00 0.0780
1.00 0.00 -1.00 0.0850
-1.00 0.00 -2.00 0.0970

_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22944
_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         26.100
_diffrn_reflns_theta_min         1.758
_diffrn_ambient_temperature      193.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_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                3991
_reflns_number_total             5632
_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       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         5632
_refine_ls_number_restraints     151
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.044
_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)+(0.0650P)²+0.6966P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1405
_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. Restrained distances
 C15-C16A \\sim C15-C16B \\sim C15-C20A \\sim C15-C20B
 with sigma of 0.01
 C16A-C17A \\sim C16B-C17B \\sim C20A-C19A \\sim C20B-C19B
 with sigma of 0.01
 C16A-C21A \\sim C16B-C21B \\sim C20A-C23A \\sim C20B-C23B
 with sigma of 0.01
 C17A-C18A \\sim C17B-C18B \\sim C18A-C19A \\sim C18B-C19B
 with sigma of 0.01
 C18A-C22A \\sim C18B-C22B
 with sigma of 0.01
3. Rigid body (RIGU) restrains
 C15, C16B, C17B, C18B, C19B, C20B, C21B, C22B, C23B, C16A, C17A, C18A, C19A,
 C20A, C21A, C22A, C23A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C16B)=Sof(C17B)=Sof(H17B)=Sof(C18B)=Sof(C19B)=Sof(H19B)=Sof(C20B)=
 Sof(C21B)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22B)=Sof(H22A)=Sof(H22B)=
 Sof(H22C)=Sof(C23B)=Sof(H23A)=Sof(H23B)=Sof(H23C)=1-FVAR(1)
 Sof(C16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=
 Sof(C21A)=Sof(H1)=Sof(H2)=Sof(H3)=Sof(C22A)=Sof(H8)=Sof(H10)=Sof(H11)=
 Sof(C23A)=Sof(H13)=Sof(H14)=Sof(H15)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C9(H9), C12(H12)
5.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C8(H8A,H8B)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C17B(H17B), C19B(H19B), C26(H26), C28(H28),
 C17A(H17A), C19A(H19A)
5.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C21B(H21A,H21B,H21C), C22B(H22A,H22B,H22C), C23B(H23A,H23B,H23C),
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C21A(H1,H2,H3),
 C22A(H8,H10,H11), C23A(H13,H14,H15)
;
_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
P1 P 0.20501(5) 0.82938(3) 0.70064(3) 0.04011(16) Uani 1 1 d . . . . .
C1 C 0.06992(19) 0.79501(10) 0.61266(14) 0.0424(5) Uani 1 1 d . . . . .
H1A H -0.012722 0.822011 0.612963 0.051 Uiso 1 1 calc R U . . .
H1B H 0.092093 0.802071 0.552274 0.051 Uiso 1 1 calc R U . . .
C2 C 0.04274(19) 0.71755(10) 0.62445(13) 0.0414(4) Uani 1 1 d . . . . .
C3 C 0.14924(19) 0.66880(10) 0.64359(12) 0.0390(4) Uani 1 1 d . . . . .
C4 C 0.1103(2) 0.59843(11) 0.64762(14) 0.0486(5) Uani 1 1 d . . . . .
H4 H 0.178364 0.563536 0.661305 0.058 Uiso 1 1 calc R U . . .
C5 C -0.0224(2) 0.57711(12) 0.63266(15) 0.0574(6) Uani 1 1 d . . . . .
H5 H -0.043459 0.528557 0.635000 0.069 Uiso 1 1 calc R U . . .
C6 C -0.1231(2) 0.62585(13) 0.61456(16) 0.0584(6) Uani 1 1 d . . . . .
H6 H -0.214192 0.611591 0.604671 0.070 Uiso 1 1 calc R U . . .
C7 C -0.0905(2) 0.69612(12) 0.61085(15) 0.0518(5) Uani 1 1 d . . . . .
H7 H -0.159967 0.730335 0.598854 0.062 Uiso 1 1 calc R U . . .
C8 C 0.3094(2) 0.75775(10) 0.74378(13) 0.0425(5) Uani 1 1 d . . . . .
H8A H 0.402523 0.774977 0.765036 0.051 Uiso 1 1 calc R U . . .
H8B H 0.280536 0.738097 0.797454 0.051 Uiso 1 1 calc R U . . .
C9 C 0.2880(2) 0.89491(11) 0.64449(15) 0.0516(5) Uani 1 1 d . . . . .
H9 H 0.307442 0.871565 0.589064 0.062 Uiso 1 1 calc R U . . .
C10 C 0.1962(3) 0.95632(12) 0.6099(2) 0.0732(7) Uani 1 1 d . . . . .
H10A H 0.109834 0.938594 0.575094 0.110 Uiso 1 1 calc R U . . .
H10B H 0.237355 0.985973 0.570210 0.110 Uiso 1 1 calc R U . . .
H10C H 0.182125 0.984118 0.662016 0.110 Uiso 1 1 calc R U . . .
C11 C 0.4233(3) 0.92066(14) 0.7013(2) 0.0739(7) Uani 1 1 d . . . . .
H11A H 0.408084 0.951587 0.750356 0.111 Uiso 1 1 calc R U . . .
H11B H 0.470767 0.946684 0.661817 0.111 Uiso 1 1 calc R U . . .
H11C H 0.477330 0.880168 0.728146 0.111 Uiso 1 1 calc R U . . .
C12 C 0.1311(2) 0.86923(11) 0.78862(15) 0.0558(6) Uani 1 1 d . . . . .
H12 H 0.078185 0.911018 0.760470 0.067 Uiso 1 1 calc R U . . .
C13 C 0.0342(3) 0.81905(15) 0.8192(2) 0.0839(9) Uani 1 1 d . . . . .
H13A H -0.033713 0.803624 0.765807 0.126 Uiso 1 1 calc R U . . .
H13B H -0.009602 0.843074 0.862464 0.126 Uiso 1 1 calc R U . . .
H13C H 0.083533 0.778061 0.849054 0.126 Uiso 1 1 calc R U . . .
C14 C 0.2367(3) 0.89551(15) 0.87021(17) 0.0833(9) Uani 1 1 d . . . . .
H14A H 0.291542 0.855837 0.898912 0.125 Uiso 1 1 calc R U . . .
H14B H 0.192398 0.917353 0.914817 0.125 Uiso 1 1 calc R U . . .
H14C H 0.294114 0.930253 0.849385 0.125 Uiso 1 1 calc R U . . .
C15 C 0.4073(2) 0.62570(10) 0.70878(14) 0.0481(5) Uani 1 1 d D . . . .
C16B C 0.4605(13) 0.6059(7) 0.8009(4) 0.050(2) Uani 0.612(18) 1 d D . P A 2
C17B C 0.5625(9) 0.5561(4) 0.8239(6) 0.0573(19) Uani 0.612(18) 1 d D . P A 2
H17B H 0.600261 0.547549 0.886868 0.069 Uiso 0.612(18) 1 calc R U P A 2
C18B C 0.6109(6) 0.5190(4) 0.7599(8) 0.0607(19) Uani 0.612(18) 1 d D . P A 2
C19B C 0.5486(8) 0.5296(3) 0.6697(7) 0.0607(17) Uani 0.612(18) 1 d D . P A 2
H19B H 0.575764 0.502185 0.624075 0.073 Uiso 0.612(18) 1 calc R U P A 2
C20B C 0.4460(8) 0.5796(4) 0.6426(5) 0.0498(16) Uani 0.612(18) 1 d D . P A 2
C21B C 0.4033(11) 0.6367(6) 0.8768(6) 0.058(2) Uani 0.612(18) 1 d D . P A 2
H21A H 0.431485 0.608071 0.932192 0.087 Uiso 0.612(18) 1 calc R U P A 2
H21B H 0.305184 0.636991 0.858145 0.087 Uiso 0.612(18) 1 calc R U P A 2
H21C H 0.436108 0.684892 0.889309 0.087 Uiso 0.612(18) 1 calc R U P A 2
C22B C 0.7239(7) 0.4663(4) 0.7893(11) 0.097(3) Uani 0.612(18) 1 d D . P A 2
H22A H 0.692711 0.419386 0.766867 0.145 Uiso 0.612(18) 1 calc R U P A 2
H22B H 0.751445 0.465465 0.856227 0.145 Uiso 0.612(18) 1 calc R U P A 2
H22C H 0.800275 0.479917 0.763621 0.145 Uiso 0.612(18) 1 calc R U P A 2
C23B C 0.3856(9) 0.5799(4) 0.5403(5) 0.0647(18) Uani 0.612(18) 1 d D . P A 2
H23A H 0.431091 0.615384 0.510687 0.097 Uiso 0.612(18) 1 calc R U P A 2
H23B H 0.289888 0.591188 0.529556 0.097 Uiso 0.612(18) 1 calc R U P A 2
H23C H 0.396942 0.533450 0.514812 0.097 Uiso 0.612(18) 1 calc R U P A 2
C24 C 0.36183(18) 0.73140(10) 0.58063(12) 0.0382(4) Uani 1 1 d . . . . .
C25 C 0.2861(2) 0.74173(10) 0.48990(13) 0.0437(5) Uani 1 1 d . . . . .
C26 C 0.3276(2) 0.78914(12) 0.43035(14) 0.0521(5) Uani 1 1 d . . . . .
H26 H 0.271269 0.796650 0.371501 0.063 Uiso 1 1 calc R U . . .
C27 C 0.4471(2) 0.82534(12) 0.45394(16) 0.0558(6) Uani 1 1 d . . . . .
C28 C 0.5297(2) 0.80895(12) 0.53762(16) 0.0535(5) Uani 1 1 d . . . . .
H28 H 0.616409 0.829571 0.553419 0.064 Uiso 1 1 calc R U . . .
C29 C 0.49068(19) 0.76322(11) 0.59989(14) 0.0442(5) Uani 1 1 d . . . . .
C30 C 0.1614(2) 0.69963(13) 0.44599(15) 0.0578(6) Uani 1 1 d . . . . .
H30A H 0.149373 0.661048 0.486788 0.087 Uiso 1 1 calc R U . . .
H30B H 0.172026 0.680318 0.387387 0.087 Uiso 1 1 calc R U . . .
H30C H 0.082673 0.730463 0.435576 0.087 Uiso 1 1 calc R U . . .
C31 C 0.4871(3) 0.87760(15) 0.3891(2) 0.0870(9) Uani 1 1 d . . . . .
H31A H 0.531704 0.917911 0.423826 0.131 Uiso 1 1 calc R U . . .
H31B H 0.406920 0.893747 0.344989 0.131 Uiso 1 1 calc R U . . .
H31C H 0.548633 0.855082 0.356222 0.131 Uiso 1 1 calc R U . . .
C32 C 0.5966(2) 0.74741(13) 0.68599(16) 0.0581(6) Uani 1 1 d . . . . .
H32A H 0.553462 0.741397 0.737687 0.087 Uiso 1 1 calc R U . . .
H32B H 0.660479 0.786502 0.698712 0.087 Uiso 1 1 calc R U . . .
H32C H 0.644116 0.704102 0.677185 0.087 Uiso 1 1 calc R U . . .
B1 B 0.3078(2) 0.69244(11) 0.66586(15) 0.0388(5) Uani 1 1 d . . . . .
C16A C 0.4392(18) 0.6159(10) 0.8070(5) 0.044(3) Uani 0.388(18) 1 d D . P A 1
C17A C 0.5396(14) 0.5682(8) 0.8484(10) 0.056(3) Uani 0.388(18) 1 d D . P A 1
H17A H 0.557654 0.563123 0.913092 0.067 Uiso 0.388(18) 1 calc R U P A 1
C18A C 0.6130(11) 0.5286(7) 0.8006(10) 0.056(3) Uani 0.388(18) 1 d D . P A 1
C19A C 0.5807(13) 0.5352(7) 0.7073(10) 0.061(3) Uani 0.388(18) 1 d D . P A 1
H19A H 0.623161 0.505316 0.671556 0.073 Uiso 0.388(18) 1 calc R U P A 1
C20A C 0.4873(14) 0.5847(7) 0.6631(8) 0.059(3) Uani 0.388(18) 1 d D . P A 1
C21A C 0.3619(17) 0.6451(10) 0.8751(9) 0.057(3) Uani 0.388(18) 1 d D . P A 1
H1 H 0.401654 0.689944 0.899599 0.086 Uiso 0.388(18) 1 calc R U P A 1
H2 H 0.366596 0.611537 0.925376 0.086 Uiso 0.388(18) 1 calc R U P A 1
H3 H 0.267960 0.652510 0.843994 0.086 Uiso 0.388(18) 1 calc R U P A 1
C22A C 0.7168(13) 0.4737(8) 0.8423(12) 0.093(4) Uani 0.388(18) 1 d D . P A 1
H8 H 0.674025 0.427351 0.839051 0.140 Uiso 0.388(18) 1 calc R U P A 1
H10 H 0.755092 0.485671 0.906423 0.140 Uiso 0.388(18) 1 calc R U P A 1
H11 H 0.788213 0.472696 0.808291 0.140 Uiso 0.388(18) 1 calc R U P A 1
C23A C 0.451(2) 0.5880(9) 0.5603(8) 0.086(4) Uani 0.388(18) 1 d D . P A 1
H13 H 0.489742 0.630341 0.539596 0.129 Uiso 0.388(18) 1 calc R U P A 1
H14 H 0.352904 0.589429 0.539233 0.129 Uiso 0.388(18) 1 calc R U P A 1
H15 H 0.485679 0.546232 0.535070 0.129 Uiso 0.388(18) 1 calc R U P A 1


_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
P1 C1 1.805(2) . ?
P1 C8 1.7617(19) . ?
P1 C9 1.817(2) . ?
P1 C12 1.825(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.516(3) . ?
C2 C3 1.410(3) . ?
C2 C7 1.394(3) . ?
C3 C4 1.401(3) . ?
C3 B1 1.643(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.366(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.381(3) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 B1 1.702(3) . ?
C9 H9 1.0000 . ?
C9 C10 1.515(3) . ?
C9 C11 1.533(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 1.0000 . ?
C12 C13 1.518(4) . ?
C12 C14 1.523(3) . ?
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 C16B 1.417(5) . ?
C15 C20B 1.444(5) . ?
C15 B1 1.663(3) . ?
C15 C16A 1.446(7) . ?
C15 C20A 1.413(6) . ?
C16B C17B 1.393(6) . ?
C16B C21B 1.508(6) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.370(6) . ?
C18B C19B 1.373(6) . ?
C18B C22B 1.519(5) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.407(5) . ?
C20B C23B 1.518(5) . ?
C21B H21A 0.9800 . ?
C21B H21B 0.9800 . ?
C21B H21C 0.9800 . ?
C22B H22A 0.9800 . ?
C22B H22B 0.9800 . ?
C22B H22C 0.9800 . ?
C23B H23A 0.9800 . ?
C23B H23B 0.9800 . ?
C23B H23C 0.9800 . ?
C24 C25 1.420(3) . ?
C24 C29 1.420(3) . ?
C24 B1 1.674(3) . ?
C25 C26 1.399(3) . ?
C25 C30 1.525(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.378(3) . ?
C27 C28 1.382(3) . ?
C27 C31 1.509(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.397(3) . ?
C29 C32 1.517(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C16A C17A 1.406(7) . ?
C16A C21A 1.529(7) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.374(7) . ?
C18A C19A 1.368(7) . ?
C18A C22A 1.520(7) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.398(7) . ?
C20A C23A 1.503(7) . ?
C21A H1 0.9800 . ?
C21A H2 0.9800 . ?
C21A H3 0.9800 . ?
C22A H8 0.9800 . ?
C22A H10 0.9800 . ?
C22A H11 0.9800 . ?
C23A H13 0.9800 . ?
C23A H14 0.9800 . ?
C23A H15 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
C1 P1 C9 105.71(10) . . ?
C1 P1 C12 107.74(11) . . ?
C8 P1 C1 106.88(9) . . ?
C8 P1 C9 113.07(10) . . ?
C8 P1 C12 111.77(10) . . ?
C9 P1 C12 111.24(11) . . ?
P1 C1 H1A 108.9 . . ?
P1 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 P1 113.38(13) . . ?
C2 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
C3 C2 C1 120.56(17) . . ?
C7 C2 C1 117.76(18) . . ?
C7 C2 C3 121.59(19) . . ?
C2 C3 B1 122.97(16) . . ?
C4 C3 C2 114.98(18) . . ?
C4 C3 B1 121.95(17) . . ?
C3 C4 H4 118.3 . . ?
C5 C4 C3 123.3(2) . . ?
C5 C4 H4 118.3 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.1(2) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.5 . . ?
C5 C6 C7 119.1(2) . . ?
C7 C6 H6 120.5 . . ?
C2 C7 H7 119.5 . . ?
C6 C7 C2 120.9(2) . . ?
C6 C7 H7 119.5 . . ?
P1 C8 H8A 108.9 . . ?
P1 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
B1 C8 P1 113.58(13) . . ?
B1 C8 H8A 108.9 . . ?
B1 C8 H8B 108.9 . . ?
P1 C9 H9 106.3 . . ?
C10 C9 P1 111.62(16) . . ?
C10 C9 H9 106.3 . . ?
C10 C9 C11 110.9(2) . . ?
C11 C9 P1 114.76(17) . . ?
C11 C9 H9 106.3 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P1 C12 H12 107.3 . . ?
C13 C12 P1 111.18(16) . . ?
C13 C12 H12 107.3 . . ?
C13 C12 C14 110.9(2) . . ?
C14 C12 P1 112.46(18) . . ?
C14 C12 H12 107.3 . . ?
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 . . ?
C16B C15 C20B 113.8(5) . . ?
C16B C15 B1 130.4(4) . . ?
C20B C15 B1 115.8(3) . . ?
C16A C15 B1 118.1(6) . . ?
C20A C15 B1 127.2(5) . . ?
C20A C15 C16A 113.5(7) . . ?
C15 C16B C21B 120.1(6) . . ?
C17B C16B C15 121.6(6) . . ?
C17B C16B C21B 118.2(5) . . ?
C16B C17B H17B 118.5 . . ?
C18B C17B C16B 123.0(6) . . ?
C18B C17B H17B 118.5 . . ?
C17B C18B C19B 116.9(5) . . ?
C17B C18B C22B 120.5(6) . . ?
C19B C18B C22B 122.5(6) . . ?
C18B C19B H19B 118.8 . . ?
C18B C19B C20B 122.4(6) . . ?
C20B C19B H19B 118.8 . . ?
C15 C20B C23B 125.4(5) . . ?
C19B C20B C15 120.8(5) . . ?
C19B C20B C23B 113.8(5) . . ?
C16B C21B H21A 109.5 . . ?
C16B C21B H21B 109.5 . . ?
C16B C21B H21C 109.5 . . ?
H21A C21B H21B 109.5 . . ?
H21A C21B H21C 109.5 . . ?
H21B C21B H21C 109.5 . . ?
C18B C22B H22A 109.5 . . ?
C18B C22B H22B 109.5 . . ?
C18B C22B H22C 109.5 . . ?
H22A C22B H22B 109.5 . . ?
H22A C22B H22C 109.5 . . ?
H22B C22B H22C 109.5 . . ?
C20B C23B H23A 109.5 . . ?
C20B C23B H23B 109.5 . . ?
C20B C23B H23C 109.5 . . ?
H23A C23B H23B 109.5 . . ?
H23A C23B H23C 109.5 . . ?
H23B C23B H23C 109.5 . . ?
C25 C24 C29 114.73(18) . . ?
C25 C24 B1 126.10(17) . . ?
C29 C24 B1 118.92(16) . . ?
C24 C25 C30 124.41(19) . . ?
C26 C25 C24 121.44(19) . . ?
C26 C25 C30 113.99(18) . . ?
C25 C26 H26 118.8 . . ?
C27 C26 C25 122.4(2) . . ?
C27 C26 H26 118.8 . . ?
C26 C27 C28 116.6(2) . . ?
C26 C27 C31 121.1(2) . . ?
C28 C27 C31 122.3(2) . . ?
C27 C28 H28 118.7 . . ?
C27 C28 C29 122.5(2) . . ?
C29 C28 H28 118.7 . . ?
C24 C29 C32 122.81(18) . . ?
C28 C29 C24 121.35(19) . . ?
C28 C29 C32 115.77(19) . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C3 B1 C8 101.34(15) . . ?
C3 B1 C15 111.16(16) . . ?
C3 B1 C24 116.46(15) . . ?
C15 B1 C8 112.32(15) . . ?
C15 B1 C24 110.74(15) . . ?
C24 B1 C8 104.27(15) . . ?
C15 C16A C21A 126.9(10) . . ?
C17A C16A C15 120.6(10) . . ?
C17A C16A C21A 112.0(8) . . ?
C16A C17A H17A 118.2 . . ?
C18A C17A C16A 123.6(11) . . ?
C18A C17A H17A 118.2 . . ?
C17A C18A C22A 125.1(9) . . ?
C19A C18A C17A 116.6(9) . . ?
C19A C18A C22A 118.0(8) . . ?
C18A C19A H19A 119.0 . . ?
C18A C19A C20A 122.0(9) . . ?
C20A C19A H19A 119.0 . . ?
C15 C20A C23A 115.8(7) . . ?
C19A C20A C15 123.4(8) . . ?
C19A C20A C23A 120.1(7) . . ?
C16A C21A H1 109.5 . . ?
C16A C21A H2 109.5 . . ?
C16A C21A H3 109.5 . . ?
H1 C21A H2 109.5 . . ?
H1 C21A H3 109.5 . . ?
H2 C21A H3 109.5 . . ?
C18A C22A H8 109.5 . . ?
C18A C22A H10 109.5 . . ?
C18A C22A H11 109.5 . . ?
H8 C22A H10 109.5 . . ?
H8 C22A H11 109.5 . . ?
H10 C22A H11 109.5 . . ?
C20A C23A H13 109.5 . . ?
C20A C23A H14 109.5 . . ?
C20A C23A H15 109.5 . . ?
H13 C23A H14 109.5 . . ?
H13 C23A H15 109.5 . . ?
H14 C23A H15 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
P1 C1 C2 C3 -46.6(2) . . . . ?
P1 C1 C2 C7 136.76(17) . . . . ?
P1 C8 B1 C3 -61.30(17) . . . . ?
P1 C8 B1 C15 180.00(13) . . . . ?
P1 C8 B1 C24 60.03(17) . . . . ?
C1 P1 C8 B1 28.65(17) . . . . ?
C1 P1 C9 C10 64.50(19) . . . . ?
C1 P1 C9 C11 -168.21(17) . . . . ?
C1 P1 C12 C13 50.8(2) . . . . ?
C1 P1 C12 C14 175.86(17) . . . . ?
C1 C2 C3 C4 -176.44(17) . . . . ?
C1 C2 C3 B1 7.2(3) . . . . ?
C1 C2 C7 C6 175.8(2) . . . . ?
C2 C3 C4 C5 1.0(3) . . . . ?
C2 C3 B1 C8 47.3(2) . . . . ?
C2 C3 B1 C15 166.80(17) . . . . ?
C2 C3 B1 C24 -65.1(2) . . . . ?
C3 C2 C7 C6 -0.8(3) . . . . ?
C3 C4 C5 C6 -1.3(3) . . . . ?
C4 C3 B1 C8 -128.89(18) . . . . ?
C4 C3 B1 C15 -9.4(3) . . . . ?
C4 C3 B1 C24 118.7(2) . . . . ?
C4 C5 C6 C7 0.4(3) . . . . ?
C5 C6 C7 C2 0.6(3) . . . . ?
C7 C2 C3 C4 0.0(3) . . . . ?
C7 C2 C3 B1 -176.37(18) . . . . ?
C8 P1 C1 C2 24.92(17) . . . . ?
C8 P1 C9 C10 -178.91(16) . . . . ?
C8 P1 C9 C11 -51.6(2) . . . . ?
C8 P1 C12 C13 -66.4(2) . . . . ?
C8 P1 C12 C14 58.7(2) . . . . ?
C9 P1 C1 C2 145.63(15) . . . . ?
C9 P1 C8 B1 -87.25(16) . . . . ?
C9 P1 C12 C13 166.19(18) . . . . ?
C9 P1 C12 C14 -68.7(2) . . . . ?
C12 P1 C1 C2 -95.35(16) . . . . ?
C12 P1 C8 B1 146.30(15) . . . . ?
C12 P1 C9 C10 -52.2(2) . . . . ?
C12 P1 C9 C11 75.11(19) . . . . ?
C15 C16B C17B C18B -5.4(18) . . . . ?
C15 C16A C17A C18A 0(3) . . . . ?
C16B C15 C20B C19B -12.3(11) . . . . ?
C16B C15 C20B C23B 168.6(9) . . . . ?
C16B C15 B1 C3 -93.0(9) . . . . ?
C16B C15 B1 C8 19.7(9) . . . . ?
C16B C15 B1 C24 135.8(9) . . . . ?
C16B C17B C18B C19B -3.9(13) . . . . ?
C16B C17B C18B C22B 179.1(10) . . . . ?
C17B C18B C19B C20B 4.4(10) . . . . ?
C18B C19B C20B C15 4.1(11) . . . . ?
C18B C19B C20B C23B -176.8(7) . . . . ?
C20B C15 C16B C17B 13.0(16) . . . . ?
C20B C15 C16B C21B -164.6(10) . . . . ?
C20B C15 B1 C3 86.4(4) . . . . ?
C20B C15 B1 C8 -160.8(4) . . . . ?
C20B C15 B1 C24 -44.7(4) . . . . ?
C21B C16B C17B C18B 172.3(9) . . . . ?
C22B C18B C19B C20B -178.6(7) . . . . ?
C24 C25 C26 C27 3.8(3) . . . . ?
C25 C24 C29 C28 8.6(3) . . . . ?
C25 C24 C29 C32 -168.31(18) . . . . ?
C25 C24 B1 C3 -4.3(3) . . . . ?
C25 C24 B1 C8 -114.96(19) . . . . ?
C25 C24 B1 C15 124.0(2) . . . . ?
C25 C26 C27 C28 4.4(3) . . . . ?
C25 C26 C27 C31 -178.3(2) . . . . ?
C26 C27 C28 C29 -6.0(3) . . . . ?
C27 C28 C29 C24 -0.7(3) . . . . ?
C27 C28 C29 C32 176.4(2) . . . . ?
C29 C24 C25 C26 -10.1(3) . . . . ?
C29 C24 C25 C30 164.99(18) . . . . ?
C29 C24 B1 C3 169.77(17) . . . . ?
C29 C24 B1 C8 59.1(2) . . . . ?
C29 C24 B1 C15 -61.9(2) . . . . ?
C30 C25 C26 C27 -171.70(19) . . . . ?
C31 C27 C28 C29 176.8(2) . . . . ?
B1 C3 C4 C5 177.45(19) . . . . ?
B1 C15 C16B C17B -167.6(7) . . . . ?
B1 C15 C16B C21B 14.8(17) . . . . ?
B1 C15 C20B C19B 168.1(5) . . . . ?
B1 C15 C20B C23B -10.9(8) . . . . ?
B1 C15 C16A C17A -169.3(13) . . . . ?
B1 C15 C16A C21A 20(2) . . . . ?
B1 C15 C20A C19A 171.8(8) . . . . ?
B1 C15 C20A C23A -18.2(14) . . . . ?
B1 C24 C25 C26 164.21(18) . . . . ?
B1 C24 C25 C30 -20.7(3) . . . . ?
B1 C24 C29 C28 -166.16(18) . . . . ?
B1 C24 C29 C32 17.0(3) . . . . ?
C16A C15 B1 C3 -89.2(10) . . . . ?
C16A C15 B1 C8 23.6(11) . . . . ?
C16A C15 B1 C24 139.7(10) . . . . ?
C16A C15 C20A C19A 4.8(18) . . . . ?
C16A C15 C20A C23A 174.9(13) . . . . ?
C16A C17A C18A C19A -2(2) . . . . ?
C16A C17A C18A C22A -176.5(16) . . . . ?
C17A C18A C19A C20A 6.1(18) . . . . ?
C18A C19A C20A C15 -7.7(19) . . . . ?
C18A C19A C20A C23A -177.4(12) . . . . ?
C20A C15 B1 C3 104.4(9) . . . . ?
C20A C15 B1 C8 -142.9(9) . . . . ?
C20A C15 B1 C24 -26.7(9) . . . . ?
C20A C15 C16A C17A -1(2) . . . . ?
C20A C15 C16A C21A -172.2(17) . . . . ?
C21A C16A C17A C18A 172.4(15) . . . . ?
C22A C18A C19A C20A -179.4(12) . . . . ?

_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_riv2180
_database_code_depnum_ccdc_archive 'CCDC 2220679'
loop_
_audit_author_name
_audit_author_address
'Michael J Ferguson'
;University of Alberta
Canada
;
_audit_update_record             
;
2022-11-18 deposited with the CCDC.	2022-12-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H80 Ag2 B2 F6 O6 P2 S2, 2(C7 H8)'
_chemical_formula_sum            'C64 H96 Ag2 B2 F6 O6 P2 S2'
_chemical_formula_weight         1438.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.0509(3)
_cell_length_b                   11.8386(3)
_cell_length_c                   14.3836(4)
_cell_angle_alpha                99.1129(11)
_cell_angle_beta                 105.9672(11)
_cell_angle_gamma                108.6188(9)
_cell_volume                     1650.69(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9962
_cell_measurement_theta_min      3.32
_cell_measurement_theta_max      74.02

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_F_000             748
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.039
_exptl_absorpt_coefficient_mu    6.350
_shelx_estimated_absorpt_T_min   0.413
_shelx_estimated_absorpt_T_max   0.790
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4566
_exptl_absorpt_correction_T_max  0.8395
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            72300
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.319
_diffrn_reflns_theta_max         74.081
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             6441
_reflns_number_gt                6261
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0414P)²+0.9807P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6441
_refine_ls_number_parameters     445
_refine_ls_number_restraints     310
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0263
_refine_ls_wR_factor_ref         0.0725
_refine_ls_wR_factor_gt          0.0720
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.75950(2) 0.46616(2) 0.85335(2) 0.03179(6) Uani 1 1 d . . . . .
S1 S 1.09195(5) 0.58722(5) 0.91888(4) 0.02902(10) Uani 1 1 d . . . . .
P1 P 0.58362(4) 0.51261(4) 0.75292(3) 0.02359(10) Uani 1 1 d . . . . .
F1 F 1.26836(16) 0.72058(16) 0.84937(13) 0.0590(4) Uani 1 1 d . . . . .
F2 F 1.05909(15) 0.65041(15) 0.75046(11) 0.0480(3) Uani 1 1 d . . . . .
F3 F 1.16841(15) 0.52931(15) 0.76646(11) 0.0480(3) Uani 1 1 d . . . . .
O1 O 0.97442(14) 0.47188(14) 0.86917(12) 0.0363(3) Uani 1 1 d . . . . .
O2 O 1.20722(15) 0.57244(16) 0.98584(12) 0.0393(3) Uani 1 1 d . . . . .
O3 O 1.06089(19) 0.69048(17) 0.95493(13) 0.0458(4) Uani 1 1 d . . . . .
C1 C 0.45152(19) 0.38303(18) 0.65023(15) 0.0271(4) Uani 1 1 d . . . . .
C2 C 0.4750(2) 0.27404(18) 0.62508(15) 0.0275(4) Uani 1 1 d . . . . .
C3 C 0.3681(2) 0.1746(2) 0.54918(18) 0.0391(5) Uani 1 1 d . . . . .
H3 H 0.380601 0.099543 0.530991 0.047 Uiso 1 1 calc R U . . .
C4 C 0.2454(2) 0.1815(2) 0.49980(18) 0.0445(6) Uani 1 1 d . . . . .
H4 H 0.175727 0.112228 0.448510 0.053 Uiso 1 1 calc R U . . .
C5 C 0.2244(2) 0.2891(2) 0.52513(19) 0.0452(6) Uani 1 1 d . . . . .
H5 H 0.140450 0.294563 0.491087 0.054 Uiso 1 1 calc R U . . .
C6 C 0.3262(2) 0.3892(2) 0.60047(18) 0.0376(5) Uani 1 1 d . . . . .
H6 H 0.311170 0.462873 0.618725 0.045 Uiso 1 1 calc R U . . .
C10 C 1.1506(2) 0.6245(2) 0.81607(17) 0.0361(5) Uani 1 1 d . . . . .
C11 C 0.4902(2) 0.56246(19) 0.82854(16) 0.0307(4) Uani 1 1 d . . . . .
H11 H 0.419773 0.585555 0.784638 0.037 Uiso 1 1 calc R U . . .
C12 C 0.4177(2) 0.4538(2) 0.86426(17) 0.0374(5) Uani 1 1 d . . . . .
H12A H 0.357774 0.382983 0.806070 0.045 Uiso 1 1 calc R U . . .
H12B H 0.485413 0.430868 0.908429 0.045 Uiso 1 1 calc R U . . .
H12C H 0.363406 0.477980 0.901174 0.045 Uiso 1 1 calc R U . . .
C13 C 0.5848(3) 0.6750(2) 0.91696(18) 0.0414(5) Uani 1 1 d . . . . .
H13A H 0.629842 0.743034 0.891956 0.050 Uiso 1 1 calc R U . . .
H13B H 0.531651 0.700645 0.954232 0.050 Uiso 1 1 calc R U . . .
H13C H 0.653659 0.653533 0.961486 0.050 Uiso 1 1 calc R U . . .
C14 C 0.6470(2) 0.63708(19) 0.69404(16) 0.0309(4) Uani 1 1 d . . . . .
H14 H 0.657072 0.596407 0.631711 0.037 Uiso 1 1 calc R U . . .
C15 C 0.5481(2) 0.7006(2) 0.6608(2) 0.0445(5) Uani 1 1 d . . . . .
H15A H 0.458303 0.637864 0.618392 0.053 Uiso 1 1 calc R U . . .
H15B H 0.540490 0.747380 0.720058 0.053 Uiso 1 1 calc R U . . .
H15C H 0.582010 0.757119 0.622580 0.053 Uiso 1 1 calc R U . . .
C16 C 0.7888(2) 0.7320(2) 0.7606(2) 0.0411(5) Uani 1 1 d . . . . .
H16A H 0.850028 0.688980 0.780766 0.049 Uiso 1 1 calc R U . . .
H16B H 0.824315 0.788754 0.723019 0.049 Uiso 1 1 calc R U . . .
H16C H 0.782795 0.779014 0.820498 0.049 Uiso 1 1 calc R U . . .
C21A C 0.6170(8) 0.1840(6) 0.7646(5) 0.0268(14) Uani 0.541(8) 1 d D U P A 1
H21A H 0.688547 0.248763 0.825532 0.032 Uiso 0.541(8) 1 calc R U P A 1
C22A C 0.6642(5) 0.0744(4) 0.7538(4) 0.0338(11) Uani 0.541(8) 1 d D U P A 1
H22A H 0.595472 0.005792 0.695527 0.041 Uiso 0.541(8) 1 calc R U P A 1
H22B H 0.751019 0.100952 0.740727 0.041 Uiso 0.541(8) 1 calc R U P A 1
C23A C 0.6845(14) 0.0277(15) 0.8487(11) 0.046(4) Uani 0.541(8) 1 d D U P A 1
H23A H 0.713728 -0.042693 0.838675 0.055 Uiso 0.541(8) 1 calc R U P A 1
H23B H 0.757025 0.094683 0.906424 0.055 Uiso 0.541(8) 1 calc R U P A 1
C24A C 0.5532(8) -0.0133(6) 0.8716(6) 0.0448(14) Uani 0.541(8) 1 d D U P A 1
H24A H 0.568553 -0.041766 0.933330 0.054 Uiso 0.541(8) 1 calc R U P A 1
H24B H 0.481940 -0.083419 0.815570 0.054 Uiso 0.541(8) 1 calc R U P A 1
C25A C 0.5056(8) 0.0935(6) 0.8858(5) 0.0440(14) Uani 0.541(8) 1 d D U P A 1
H25A H 0.573253 0.161062 0.945320 0.053 Uiso 0.541(8) 1 calc R U P A 1
H25B H 0.417728 0.065026 0.897251 0.053 Uiso 0.541(8) 1 calc R U P A 1
C26A C 0.4887(15) 0.1410(16) 0.7925(12) 0.046(3) Uani 0.541(8) 1 d D U P A 1
H26A H 0.458990 0.210978 0.803124 0.055 Uiso 0.541(8) 1 calc R U P A 1
H26B H 0.415330 0.074269 0.735039 0.055 Uiso 0.541(8) 1 calc R U P A 1
C21B C 0.5847(8) 0.1515(8) 0.7392(7) 0.0307(18) Uani 0.459(8) 1 d D U P A 2
H21B H 0.533148 0.069896 0.687431 0.037 Uiso 0.459(8) 1 calc R U P A 2
C22B C 0.7174(5) 0.1417(6) 0.7998(4) 0.0344(14) Uani 0.459(8) 1 d D U P A 2
H22C H 0.770089 0.131949 0.755622 0.041 Uiso 0.459(8) 1 calc R U P A 2
H22D H 0.773495 0.218686 0.854704 0.041 Uiso 0.459(8) 1 calc R U P A 2
C23B C 0.6866(15) 0.0320(15) 0.8438(12) 0.041(4) Uani 0.459(8) 1 d D U P A 2
H23C H 0.773139 0.030869 0.886487 0.049 Uiso 0.459(8) 1 calc R U P A 2
H23D H 0.640522 -0.045457 0.788594 0.049 Uiso 0.459(8) 1 calc R U P A 2
C24B C 0.5961(8) 0.0369(8) 0.9065(6) 0.0475(17) Uani 0.459(8) 1 d D U P A 2
H24C H 0.573110 -0.038896 0.929909 0.057 Uiso 0.459(8) 1 calc R U P A 2
H24D H 0.646146 0.109072 0.966353 0.057 Uiso 0.459(8) 1 calc R U P A 2
C25B C 0.4657(8) 0.0472(9) 0.8451(7) 0.0506(19) Uani 0.459(8) 1 d D U P A 2
H25C H 0.411210 0.054524 0.888395 0.061 Uiso 0.459(8) 1 calc R U P A 2
H25D H 0.411248 -0.029552 0.789667 0.061 Uiso 0.459(8) 1 calc R U P A 2
C26B C 0.4930(15) 0.1583(16) 0.8010(11) 0.030(3) Uani 0.459(8) 1 d D U P A 2
H26C H 0.538081 0.236116 0.855925 0.036 Uiso 0.459(8) 1 calc R U P A 2
H26D H 0.405839 0.157755 0.757747 0.036 Uiso 0.459(8) 1 calc R U P A 2
C31 C 0.7276(2) 0.27831(17) 0.63168(15) 0.0270(4) Uani 1 1 d . . . . .
H31 H 0.811526 0.282614 0.683804 0.032 Uiso 1 1 calc R U . . .
C32 C 0.7629(2) 0.39599(18) 0.59554(16) 0.0308(4) Uani 1 1 d . . . . .
H32A H 0.678759 0.396512 0.548664 0.037 Uiso 1 1 calc R U . . .
H32B H 0.799835 0.469353 0.653912 0.037 Uiso 1 1 calc R U . . .
C33 C 0.8674(2) 0.4055(2) 0.54263(18) 0.0362(5) Uani 1 1 d . . . . .
H33A H 0.882068 0.479804 0.517049 0.043 Uiso 1 1 calc R U . . .
H33B H 0.955403 0.415662 0.591823 0.043 Uiso 1 1 calc R U . . .
C34 C 0.8216(2) 0.2919(2) 0.45580(17) 0.0376(5) Uani 1 1 d . . . . .
H34A H 0.894285 0.299145 0.426729 0.045 Uiso 1 1 calc R U . . .
H34B H 0.739347 0.286635 0.402700 0.045 Uiso 1 1 calc R U . . .
C35 C 0.7898(3) 0.1748(2) 0.4916(2) 0.0446(6) Uani 1 1 d . . . . .
H35A H 0.874123 0.176608 0.540045 0.054 Uiso 1 1 calc R U . . .
H35B H 0.755762 0.101457 0.433672 0.054 Uiso 1 1 calc R U . . .
C36 C 0.6825(3) 0.1644(2) 0.54181(18) 0.0409(5) Uani 1 1 d . . . . .
H36A H 0.665255 0.088750 0.565690 0.049 Uiso 1 1 calc R U . . .
H36B H 0.596153 0.155978 0.491582 0.049 Uiso 1 1 calc R U . . .
B1 B 0.6078(2) 0.24999(18) 0.67598(17) 0.0269(4) Uani 1 1 d D . . . .
C1S C 1.1027(5) 1.0105(3) 0.7638(3) 0.0673(14) Uani 0.7 1 d DG . P B 1
C2S C 1.0949(5) 1.0135(4) 0.8589(3) 0.0812(17) Uani 0.7 1 d DG . P B 1
H2S H 1.102834 0.949998 0.887582 0.097 Uiso 0.7 1 calc R U P B 1
C3S C 1.0752(5) 1.1115(4) 0.9111(3) 0.095(2) Uani 0.7 1 d G . P B 1
H3S H 1.069966 1.113529 0.974738 0.114 Uiso 0.7 1 calc R U P B 1
C4S C 1.0633(5) 1.2065(4) 0.8682(4) 0.096(2) Uani 0.7 1 d G . P B 1
H4S H 1.050094 1.272053 0.903126 0.116 Uiso 0.7 1 calc R U P B 1
C5S C 1.0711(5) 1.2035(3) 0.7731(4) 0.088(2) Uani 0.7 1 d G . P B 1
H5S H 1.063090 1.267048 0.744358 0.105 Uiso 0.7 1 calc R U P B 1
C6S C 1.0907(4) 1.1055(3) 0.7208(3) 0.0720(15) Uani 0.7 1 d DG . P B 1
H6S H 1.095959 1.103518 0.657200 0.086 Uiso 0.7 1 calc R U P B 1
C7S C 1.1210(6) 0.9086(4) 0.7090(4) 0.0791(16) Uani 0.7 1 d D . P B 1
H7S1 H 1.127432 0.922026 0.648191 0.095 Uiso 0.7 1 calc R U P B 1
H7S2 H 1.047035 0.835784 0.696724 0.095 Uiso 0.7 1 calc R U P B 1
H7S3 H 1.200455 0.901920 0.746444 0.095 Uiso 0.7 1 calc R U P B 1
C1T C 1.1170(14) 1.0785(11) 0.7317(7) 0.0504(15) Uiso 0.2 1 d DG U P C 2
C2T C 1.1247(17) 0.9875(12) 0.7807(8) 0.0504(15) Uiso 0.2 1 d DG U P C 2
H2T H 1.148498 0.924263 0.754217 0.061 Uiso 0.2 1 calc R U P C 2
C3T C 1.0968(18) 0.9909(13) 0.8694(9) 0.0504(15) Uiso 0.2 1 d G U P C 2
H3T H 1.101904 0.930033 0.902238 0.061 Uiso 0.2 1 calc R U P C 2
C4T C 1.0612(17) 1.0854(14) 0.9090(9) 0.0504(15) Uiso 0.2 1 d G U P C 2
H4T H 1.042507 1.087684 0.968365 0.061 Uiso 0.2 1 calc R U P C 2
C5T C 1.0535(18) 1.1764(12) 0.8600(9) 0.0504(15) Uiso 0.2 1 d G U P C 2
H5T H 1.029703 1.239566 0.886471 0.061 Uiso 0.2 1 calc R U P C 2
C6T C 1.0814(17) 1.1729(10) 0.7713(9) 0.0504(15) Uiso 0.2 1 d DG U P C 2
H6T H 1.076297 1.233799 0.738450 0.061 Uiso 0.2 1 calc R U P C 2
C7T C 1.0868(14) 1.0448(11) 0.6215(7) 0.0504(15) Uiso 0.2 1 d D U P C 2
H7T1 H 1.084213 1.112597 0.597243 0.061 Uiso 0.2 1 calc R U P C 2
H7T2 H 1.154270 1.021506 0.607994 0.061 Uiso 0.2 1 calc R U P C 2
H7T3 H 1.002856 0.979229 0.590376 0.061 Uiso 0.2 1 calc R U P C 2
C1U C 1.105(2) 1.0937(18) 0.8974(13) 0.0504(15) Uiso 0.1 1 d DG U P D 3
C2U C 1.083(3) 1.1830(18) 0.8505(16) 0.0504(15) Uiso 0.1 1 d DG U P D 3
H2U H 1.073753 1.250899 0.885599 0.061 Uiso 0.1 1 calc R U P D 3
C3U C 1.075(3) 1.171(2) 0.7511(16) 0.0504(15) Uiso 0.1 1 d G U P D 3
H3U H 1.060761 1.230778 0.719682 0.061 Uiso 0.1 1 calc R U P D 3
C4U C 1.089(3) 1.070(2) 0.6986(13) 0.0504(15) Uiso 0.1 1 d G U P D 3
H4U H 1.084161 1.061491 0.632047 0.061 Uiso 0.1 1 calc R U P D 3
C5U C 1.111(3) 0.980(2) 0.7455(16) 0.0504(15) Uiso 0.1 1 d G U P D 3
H5U H 1.120553 0.912324 0.710329 0.061 Uiso 0.1 1 calc R U P D 3
C6U C 1.119(3) 0.992(2) 0.8449(16) 0.0504(15) Uiso 0.1 1 d DG U P D 3
H6U H 1.133545 0.932443 0.876247 0.061 Uiso 0.1 1 calc R U P D 3
C7U C 1.070(3) 1.086(2) 0.9884(14) 0.0504(15) Uiso 0.1 1 d D U P D 3
H7U1 H 1.089303 1.022324 1.011698 0.061 Uiso 0.1 1 calc R U P D 3
H7U2 H 1.120021 1.160315 1.037692 0.061 Uiso 0.1 1 calc R U P D 3
H7U3 H 0.977212 1.069125 0.973168 0.061 Uiso 0.1 1 calc R U P D 3


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 O1 2.3005(14) . ?
Ag1 P1 2.3571(5) . ?
Ag1 O2 2.3808(15) 2_767 ?
S1 O3 1.4305(17) . ?
S1 O2 1.4496(16) . ?
S1 O1 1.4526(16) . ?
S1 C10 1.832(2) . ?
P1 C1 1.825(2) . ?
P1 C11 1.844(2) . ?
P1 C14 1.855(2) . ?
F1 C10 1.325(3) . ?
F2 C10 1.331(3) . ?
F3 C10 1.335(3) . ?
C1 C6 1.404(3) . ?
C1 C2 1.407(3) . ?
C2 C3 1.403(3) . ?
C2 B1 1.585(3) . ?
C3 C4 1.381(4) . ?
C4 C5 1.377(4) . ?
C5 C6 1.384(3) . ?
C11 C13 1.526(3) . ?
C11 C12 1.529(3) . ?
C14 C15 1.530(3) . ?
C14 C16 1.531(3) . ?
C21A C26A 1.532(11) . ?
C21A C22A 1.547(7) . ?
C21A B1 1.593(7) . ?
C22A C23A 1.539(10) . ?
C23A C24A 1.520(11) . ?
C24A C25A 1.523(7) . ?
C25A C26A 1.524(11) . ?
C21B C26B 1.533(11) . ?
C21B C22B 1.537(9) . ?
C21B B1 1.588(9) . ?
C22B C23B 1.516(11) . ?
C23B C24B 1.527(10) . ?
C24B C25B 1.523(9) . ?
C25B C26B 1.530(11) . ?
C31 C32 1.535(3) . ?
C31 C36 1.550(3) . ?
C31 B1 1.587(3) . ?
C32 C33 1.534(3) . ?
C33 C34 1.520(3) . ?
C34 C35 1.524(3) . ?
C35 C36 1.532(3) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S C7S 1.436(3) . ?
C2S C3S 1.3900 . ?
C3S C4S 1.3900 . ?
C4S C5S 1.3900 . ?
C5S C6S 1.3900 . ?
C1T C2T 1.3900 . ?
C1T C6T 1.3900 . ?
C1T C7T 1.484(3) . ?
C2T C3T 1.3900 . ?
C3T C4T 1.3900 . ?
C4T C5T 1.3900 . ?
C5T C6T 1.3900 . ?
C1U C2U 1.3900 . ?
C1U C6U 1.3900 . ?
C1U C7U 1.474(4) . ?
C2U C3U 1.3900 . ?
C3U C4U 1.3900 . ?
C4U C5U 1.3900 . ?
C5U C6U 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ag1 P1 141.13(4) . . ?
O1 Ag1 O2 88.27(5) . 2_767 ?
P1 Ag1 O2 129.62(4) . 2_767 ?
O3 S1 O2 116.67(11) . . ?
O3 S1 O1 114.70(10) . . ?
O2 S1 O1 113.46(10) . . ?
O3 S1 C10 104.05(11) . . ?
O2 S1 C10 102.64(9) . . ?
O1 S1 C10 102.88(10) . . ?
C1 P1 C11 104.03(9) . . ?
C1 P1 C14 105.74(9) . . ?
C11 P1 C14 107.80(9) . . ?
C1 P1 Ag1 115.31(7) . . ?
C11 P1 Ag1 110.45(7) . . ?
C14 P1 Ag1 112.87(7) . . ?
S1 O1 Ag1 120.01(9) . . ?
S1 O2 Ag1 129.78(9) . 2_767 ?
C6 C1 C2 120.38(18) . . ?
C6 C1 P1 120.91(16) . . ?
C2 C1 P1 118.63(15) . . ?
C3 C2 C1 116.71(19) . . ?
C3 C2 B1 116.38(18) . . ?
C1 C2 B1 126.87(17) . . ?
C4 C3 C2 122.7(2) . . ?
C5 C4 C3 119.8(2) . . ?
C4 C5 C6 119.6(2) . . ?
C5 C6 C1 120.8(2) . . ?
F1 C10 F2 108.6(2) . . ?
F1 C10 F3 107.37(18) . . ?
F2 C10 F3 107.53(18) . . ?
F1 C10 S1 111.66(16) . . ?
F2 C10 S1 110.37(14) . . ?
F3 C10 S1 111.17(16) . . ?
C13 C11 C12 111.21(18) . . ?
C13 C11 P1 111.55(15) . . ?
C12 C11 P1 108.91(14) . . ?
C15 C14 C16 111.15(18) . . ?
C15 C14 P1 113.74(15) . . ?
C16 C14 P1 111.97(15) . . ?
C26A C21A C22A 106.9(8) . . ?
C26A C21A B1 115.9(7) . . ?
C22A C21A B1 116.6(5) . . ?
C23A C22A C21A 111.9(7) . . ?
C24A C23A C22A 110.8(8) . . ?
C23A C24A C25A 110.2(7) . . ?
C24A C25A C26A 109.4(9) . . ?
C25A C26A C21A 114.9(10) . . ?
C26B C21B C22B 112.6(8) . . ?
C26B C21B B1 116.1(7) . . ?
C22B C21B B1 113.2(6) . . ?
C23B C22B C21B 110.5(8) . . ?
C22B C23B C24B 112.0(9) . . ?
C25B C24B C23B 110.7(8) . . ?
C24B C25B C26B 112.6(8) . . ?
C25B C26B C21B 109.3(11) . . ?
C32 C31 C36 108.89(17) . . ?
C32 C31 B1 117.12(16) . . ?
C36 C31 B1 105.34(16) . . ?
C33 C32 C31 112.46(17) . . ?
C34 C33 C32 112.14(17) . . ?
C33 C34 C35 110.47(18) . . ?
C34 C35 C36 110.8(2) . . ?
C35 C36 C31 112.25(18) . . ?
C2 B1 C31 120.24(17) . . ?
C2 B1 C21B 113.5(4) . . ?
C31 B1 C21B 121.8(4) . . ?
C2 B1 C21A 120.8(3) . . ?
C31 B1 C21A 118.7(3) . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S C7S 120.17(16) . . ?
C6S C1S C7S 119.82(16) . . ?
C1S C2S C3S 120.0 . . ?
C2S C3S C4S 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C2T C1T C6T 120.0 . . ?
C2T C1T C7T 117.3(3) . . ?
C6T C1T C7T 117.4(3) . . ?
C1T C2T C3T 120.0 . . ?
C4T C3T C2T 120.0 . . ?
C5T C4T C3T 120.0 . . ?
C6T C5T C4T 120.0 . . ?
C5T C6T C1T 120.0 . . ?
C2U C1U C6U 120.0 . . ?
C2U C1U C7U 118.6(3) . . ?
C6U C1U C7U 118.5(3) . . ?
C1U C2U C3U 120.0 . . ?
C2U C3U C4U 120.0 . . ?
C5U C4U C3U 120.0 . . ?
C4U C5U C6U 120.0 . . ?
C5U C6U C1U 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Ag1 P1 C1 94.50(9) . . . . ?
O2 Ag1 P1 C1 -100.79(9) 2_767 . . . ?
O1 Ag1 P1 C11 -147.95(9) . . . . ?
O2 Ag1 P1 C11 16.76(9) 2_767 . . . ?
O1 Ag1 P1 C14 -27.19(10) . . . . ?
O2 Ag1 P1 C14 137.52(9) 2_767 . . . ?
O3 S1 O1 Ag1 0.15(14) . . . . ?
O2 S1 O1 Ag1 137.75(10) . . . . ?
C10 S1 O1 Ag1 -112.14(11) . . . . ?
P1 Ag1 O1 S1 80.90(12) . . . . ?
O2 Ag1 O1 S1 -87.37(11) 2_767 . . . ?
O3 S1 O2 Ag1 63.20(16) . . . 2_767 ?
O1 S1 O2 Ag1 -73.52(15) . . . 2_767 ?
C10 S1 O2 Ag1 176.22(12) . . . 2_767 ?
C11 P1 C1 C6 43.38(19) . . . . ?
C14 P1 C1 C6 -70.07(19) . . . . ?
Ag1 P1 C1 C6 164.48(15) . . . . ?
C11 P1 C1 C2 -133.46(15) . . . . ?
C14 P1 C1 C2 113.10(16) . . . . ?
Ag1 P1 C1 C2 -12.35(17) . . . . ?
C6 C1 C2 C3 0.0(3) . . . . ?
P1 C1 C2 C3 176.85(15) . . . . ?
C6 C1 C2 B1 -177.77(19) . . . . ?
P1 C1 C2 B1 -0.9(3) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
B1 C2 C3 C4 178.6(2) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C3 C4 C5 C6 -0.5(4) . . . . ?
C4 C5 C6 C1 1.1(4) . . . . ?
C2 C1 C6 C5 -0.8(3) . . . . ?
P1 C1 C6 C5 -177.60(18) . . . . ?
O3 S1 C10 F1 67.57(19) . . . . ?
O2 S1 C10 F1 -54.46(19) . . . . ?
O1 S1 C10 F1 -172.49(17) . . . . ?
O3 S1 C10 F2 -53.32(19) . . . . ?
O2 S1 C10 F2 -175.35(16) . . . . ?
O1 S1 C10 F2 66.62(18) . . . . ?
O3 S1 C10 F3 -172.55(15) . . . . ?
O2 S1 C10 F3 65.42(17) . . . . ?
O1 S1 C10 F3 -52.61(17) . . . . ?
C1 P1 C11 C13 -177.79(16) . . . . ?
C14 P1 C11 C13 -65.83(18) . . . . ?
Ag1 P1 C11 C13 57.91(17) . . . . ?
C1 P1 C11 C12 59.09(17) . . . . ?
C14 P1 C11 C12 171.05(15) . . . . ?
Ag1 P1 C11 C12 -65.21(15) . . . . ?
C1 P1 C14 C15 73.64(18) . . . . ?
C11 P1 C14 C15 -37.16(19) . . . . ?
Ag1 P1 C14 C15 -159.41(15) . . . . ?
C1 P1 C14 C16 -159.32(15) . . . . ?
C11 P1 C14 C16 89.89(17) . . . . ?
Ag1 P1 C14 C16 -32.37(17) . . . . ?
C26A C21A C22A C23A -54.7(11) . . . . ?
B1 C21A C22A C23A 173.6(7) . . . . ?
C21A C22A C23A C24A 58.6(13) . . . . ?
C22A C23A C24A C25A -58.4(13) . . . . ?
C23A C24A C25A C26A 56.6(12) . . . . ?
C24A C25A C26A C21A -57.6(16) . . . . ?
C22A C21A C26A C25A 55.5(15) . . . . ?
B1 C21A C26A C25A -172.4(9) . . . . ?
C26B C21B C22B C23B 55.4(12) . . . . ?
B1 C21B C22B C23B -170.3(8) . . . . ?
C21B C22B C23B C24B -54.9(15) . . . . ?
C22B C23B C24B C25B 55.3(15) . . . . ?
C23B C24B C25B C26B -55.8(14) . . . . ?
C24B C25B C26B C21B 55.3(15) . . . . ?
C22B C21B C26B C25B -55.0(14) . . . . ?
B1 C21B C26B C25B 172.2(8) . . . . ?
C36 C31 C32 C33 -53.6(2) . . . . ?
B1 C31 C32 C33 -172.94(18) . . . . ?
C31 C32 C33 C34 55.2(3) . . . . ?
C32 C33 C34 C35 -55.4(3) . . . . ?
C33 C34 C35 C36 56.4(3) . . . . ?
C34 C35 C36 C31 -57.6(3) . . . . ?
C32 C31 C36 C35 55.3(3) . . . . ?
B1 C31 C36 C35 -178.3(2) . . . . ?
C3 C2 B1 C31 90.4(2) . . . . ?
C1 C2 B1 C31 -91.9(2) . . . . ?
C3 C2 B1 C21B -66.6(4) . . . . ?
C1 C2 B1 C21B 111.2(4) . . . . ?
C3 C2 B1 C21A -83.1(4) . . . . ?
C1 C2 B1 C21A 94.7(4) . . . . ?
C32 C31 B1 C2 40.0(3) . . . . ?
C36 C31 B1 C2 -81.2(2) . . . . ?
C32 C31 B1 C21B -165.0(4) . . . . ?
C36 C31 B1 C21B 73.8(4) . . . . ?
C32 C31 B1 C21A -146.4(3) . . . . ?
C36 C31 B1 C21A 92.4(3) . . . . ?
C26B C21B B1 C2 -39.6(10) . . . . ?
C22B C21B B1 C2 -172.2(5) . . . . ?
C26B C21B B1 C31 163.8(8) . . . . ?
C22B C21B B1 C31 31.3(8) . . . . ?
C26A C21A B1 C2 2.9(10) . . . . ?
C22A C21A B1 C2 130.2(5) . . . . ?
C26A C21A B1 C31 -170.7(9) . . . . ?
C22A C21A B1 C31 -43.4(6) . . . . ?
C6S C1S C2S C3S 0.0 . . . . ?
C7S C1S C2S C3S -179.1(4) . . . . ?
C1S C2S C3S C4S 0.0 . . . . ?
C2S C3S C4S C5S 0.0 . . . . ?
C3S C4S C5S C6S 0.0 . . . . ?
C4S C5S C6S C1S 0.0 . . . . ?
C2S C1S C6S C5S 0.0 . . . . ?
C7S C1S C6S C5S 179.1(4) . . . . ?
C6T C1T C2T C3T 0.0 . . . . ?
C7T C1T C2T C3T -153.6(11) . . . . ?
C1T C2T C3T C4T 0.0 . . . . ?
C2T C3T C4T C5T 0.0 . . . . ?
C3T C4T C5T C6T 0.0 . . . . ?
C4T C5T C6T C1T 0.0 . . . . ?
C2T C1T C6T C5T 0.0 . . . . ?
C7T C1T C6T C5T 153.5(11) . . . . ?
C6U C1U C2U C3U 0.0 . . . . ?
C7U C1U C2U C3U -160.6(19) . . . . ?
C1U C2U C3U C4U 0.0 . . . . ?
C2U C3U C4U C5U 0.0 . . . . ?
C3U C4U C5U C6U 0.0 . . . . ?
C4U C5U C6U C1U 0.0 . . . . ?
C2U C1U C6U C5U 0.0 . . . . ?
C7U C1U C6U C5U 160.6(18) . . . . ?

_refine_diff_density_max         0.770
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.058



####################################################################### 
# 
# 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_riv2213m3
_database_code_depnum_ccdc_archive 'CCDC 2220684'
loop_
_audit_author_name
_audit_author_address
'Michael J Ferguson'
;University of Alberta
Canada
;
_audit_update_record             
;
2022-11-18 deposited with the CCDC.	2022-12-20 downloaded from the CCDC.
;
_audit_creation_date             2022-05-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H56.34 Li2 O2 P2'
_chemical_formula_sum            'C34 H56.34 Li2 O2 P2'
_chemical_formula_weight         572.95
_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'
Li Li -0.0003 0.0001 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.7778(6)
_cell_length_b                   18.1916(8)
_cell_length_c                   15.8870(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.4640(10)
_cell_angle_gamma                90
_cell_volume                     3676.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5258
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      2.24
_cell_measurement_theta_min      22.50
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.976
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9270
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.035
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1249
_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.061
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            56424
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.747
_diffrn_reflns_theta_min         1.706
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω 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                4690
_reflns_number_total             7023
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         7023
_refine_ls_number_restraints     74
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0607
_refine_ls_restrained_S_all      1.052
_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)+(0.0736P)²+3.0731P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1769
_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. Rigid bond restraints
 C4, C1, C012, C2, C00V, C3, C00X, C013, C00W, C00Z
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C4 \\sim C1 \\sim C012 \\sim C2 \\sim C00V \\sim C3 \\sim C00X \\sim C013 \\sim
C00W \\sim C00Z: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
4. Rigid body (RIGU) restrains
 C4, C1, C012, C2, C00V, C3, C00X, C013, C00W, C00Z
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C2)=Sof(H2A)=Sof(H2B)=1-FVAR(1)
 Sof(C012)=Sof(H012)=FVAR(1)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=1-FVAR(2)
 Sof(C00V)=Sof(H3)=Sof(HJ)=Sof(HK)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C009(H009), C00B(H00C), C00D(H00F), C00E(H00G)
6.b Secondary CH2 refined with riding coordinates:
 C008(H00A,H00B), C00C(H00D,H00E), C013(H01A,H01B), C2(H2A,H2B)
6.c Aromatic/amide H refined with riding coordinates:
 C00F(H00H), C00G(H00I), C00H(H00J), C00I(H00K), C00J(H00L), C00K(H00M),
 C00L(H00N), C00M(H00O), C00W(H4), C012(H012), C1(H1A)
6.d X=CH2 refined with riding coordinates:
 C4(H4A,H4B)
6.e Idealised Me refined as rotating group:
 C00N(H00P,H00Q,H00R), C00O(H00S,H00T,H00U), C00P(H00V,H00W,H00X), C00Q(H00Y,H,
 HA), C00R(H00Z,HB,HC), C00S(H00,HD,HE), C00T(H1,HF,HG), C00U(H2,HH,HI),
 C00V(H3,HJ,HK), C00X(H5,HL,HM), C00Z(H6,HN,HO), C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
P001 P 0.46479(5) 0.33607(4) 0.56985(4) 0.03372(19) Uani 1 1 d . . . . .
P002 P 0.91514(5) 0.17168(4) 0.53138(4) 0.0341(2) Uani 1 1 d . . . . .
O003 O 0.5452(2) 0.13576(13) 0.61804(15) 0.0650(7) Uani 1 1 d . . . . .
O004 O 0.8285(2) 0.36849(13) 0.48885(16) 0.0698(7) Uani 1 1 d . . . . .
C005 C 0.6580(2) 0.37221(15) 0.65191(17) 0.0354(6) Uani 1 1 d . . . . .
C006 C 0.7278(2) 0.12116(15) 0.44988(17) 0.0373(6) Uani 1 1 d . . . . .
C007 C 0.6784(2) 0.19082(16) 0.45011(17) 0.0382(6) Uani 1 1 d . . . . .
C008 C 0.5796(2) 0.39833(15) 0.58033(18) 0.0381(6) Uani 1 1 d . . . . .
H00A H 0.613390 0.399035 0.526775 0.046 Uiso 1 1 calc R U . . .
H00B H 0.556468 0.448924 0.592075 0.046 Uiso 1 1 calc R U . . .
C009 C 0.9678(2) 0.16129(15) 0.42675(17) 0.0380(6) Uani 1 1 d . . . . .
H009 H 0.904995 0.163276 0.384112 0.046 Uiso 1 1 calc R U . . .
C00A C 0.6984(2) 0.30021(16) 0.64782(17) 0.0394(6) Uani 1 1 d . . . . .
C00B C 0.4125(2) 0.35236(15) 0.67372(17) 0.0389(6) Uani 1 1 d . . . . .
H00C H 0.473849 0.345930 0.717093 0.047 Uiso 1 1 calc R U . . .
C00C C 0.8098(2) 0.10165(16) 0.52211(18) 0.0415(7) Uani 1 1 d . . . . .
H00D H 0.840352 0.052858 0.511589 0.050 Uiso 1 1 calc R U . . .
H00E H 0.776303 0.099027 0.575689 0.050 Uiso 1 1 calc R U . . .
C00D C 0.3740(2) 0.38625(16) 0.49170(18) 0.0419(7) Uani 1 1 d . . . . .
H00F H 0.369265 0.438556 0.510311 0.050 Uiso 1 1 calc R U . . .
C00E C 1.0156(2) 0.12870(17) 0.60762(18) 0.0426(7) Uani 1 1 d . . . . .
H00G H 1.036642 0.080839 0.583229 0.051 Uiso 1 1 calc R U . . .
C00F C 0.6061(2) 0.20276(18) 0.37884(18) 0.0463(7) Uani 1 1 d . . . . .
H00H H 0.570152 0.248529 0.374943 0.056 Uiso 1 1 calc R U . . .
C00G C 0.7070(2) 0.07034(17) 0.38459(19) 0.0455(7) Uani 1 1 d . . . . .
H00I H 0.743155 0.024638 0.386662 0.055 Uiso 1 1 calc R U . . .
C00H C 0.7664(2) 0.28071(18) 0.71947(19) 0.0481(7) Uani 1 1 d . . . . .
H00J H 0.795468 0.232603 0.721185 0.058 Uiso 1 1 calc R U . . .
C00I C 0.6837(2) 0.41918(17) 0.71960(18) 0.0450(7) Uani 1 1 d . . . . .
H00K H 0.653983 0.467042 0.719568 0.054 Uiso 1 1 calc R U . . .
C00J C 0.7940(2) 0.3268(2) 0.78779(19) 0.0517(8) Uani 1 1 d . . . . .
H00L H 0.840768 0.310330 0.834022 0.062 Uiso 1 1 calc R U . . .
C00K C 0.5835(2) 0.15248(19) 0.31379(19) 0.0511(8) Uani 1 1 d . . . . .
H00M H 0.533300 0.164118 0.267693 0.061 Uiso 1 1 calc R U . . .
C00L C 0.6340(2) 0.08612(19) 0.3166(2) 0.0518(8) Uani 1 1 d . . . . .
H00N H 0.619216 0.051213 0.272628 0.062 Uiso 1 1 calc R U . . .
C00M C 0.7530(3) 0.39637(19) 0.78753(19) 0.0518(8) Uani 1 1 d . . . . .
H00O H 0.771682 0.428812 0.833370 0.062 Uiso 1 1 calc R U . . .
C00N C 0.3327(3) 0.29349(19) 0.6938(2) 0.0542(8) Uani 1 1 d . . . . .
H00P H 0.268529 0.298971 0.655346 0.081 Uiso 1 1 calc R U . . .
H00Q H 0.315858 0.299253 0.752304 0.081 Uiso 1 1 calc R U . . .
H00R H 0.362826 0.244609 0.686492 0.081 Uiso 1 1 calc R U . . .
C00O C 0.4170(3) 0.38460(18) 0.40536(18) 0.0525(8) Uani 1 1 d . . . . .
H00S H 0.486799 0.407433 0.409588 0.079 Uiso 1 1 calc R U . . .
H00T H 0.369543 0.411775 0.364429 0.079 Uiso 1 1 calc R U . . .
H00U H 0.422382 0.333526 0.386622 0.079 Uiso 1 1 calc R U . . .
C00P C 0.3710(3) 0.42951(18) 0.6877(2) 0.0537(8) Uani 1 1 d . . . . .
H00V H 0.423568 0.465795 0.674105 0.081 Uiso 1 1 calc R U . . .
H00W H 0.356932 0.435103 0.746883 0.081 Uiso 1 1 calc R U . . .
H00X H 0.305881 0.437251 0.650939 0.081 Uiso 1 1 calc R U . . .
C00Q C 1.0367(3) 0.22628(19) 0.4058(2) 0.0576(9) Uani 1 1 d . . . . .
H00Y H 0.998653 0.272306 0.412853 0.086 Uiso 1 1 calc R U . . .
H H 1.054042 0.222115 0.347256 0.086 Uiso 1 1 calc R U . . .
HA H 1.101634 0.226046 0.444040 0.086 Uiso 1 1 calc R U . . .
C00R C 1.0207(3) 0.08827(19) 0.4119(2) 0.0608(9) Uani 1 1 d . . . . .
H00Z H 1.087527 0.085367 0.447556 0.091 Uiso 1 1 calc R U . . .
HB H 1.034072 0.084449 0.352280 0.091 Uiso 1 1 calc R U . . .
HC H 0.974809 0.047916 0.426136 0.091 Uiso 1 1 calc R U . . .
C00S C 0.2640(3) 0.3527(2) 0.4843(2) 0.0698(11) Uani 1 1 d . . . . .
H00 H 0.268325 0.300587 0.469432 0.105 Uiso 1 1 calc R U . . .
HD H 0.219386 0.378501 0.440145 0.105 Uiso 1 1 calc R U . . .
HE H 0.233799 0.357550 0.538400 0.105 Uiso 1 1 calc R U . . .
C00T C 1.1133(3) 0.1766(2) 0.6217(2) 0.0756(12) Uani 1 1 d . . . . .
H1 H 1.143105 0.184081 0.567738 0.113 Uiso 1 1 calc R U . . .
HF H 1.165279 0.152323 0.661683 0.113 Uiso 1 1 calc R U . . .
HG H 1.094310 0.224254 0.644653 0.113 Uiso 1 1 calc R U . . .
C00U C 0.9718(3) 0.1128(2) 0.6916(2) 0.0676(10) Uani 1 1 d . . . . .
H2 H 0.949011 0.158926 0.716046 0.101 Uiso 1 1 calc R U . . .
HH H 1.026530 0.090037 0.730504 0.101 Uiso 1 1 calc R U . . .
HI H 0.911773 0.079353 0.682274 0.101 Uiso 1 1 calc R U . . .
C00V C 0.7641(9) 0.3775(5) 0.3534(6) 0.074(3) Uani 0.653(17) 1 d . U P A 1
H3 H 0.764996 0.406531 0.301480 0.110 Uiso 0.653(17) 1 calc R U P A 1
HJ H 0.692399 0.375910 0.370346 0.110 Uiso 0.653(17) 1 calc R U P A 1
HK H 0.788111 0.327402 0.343186 0.110 Uiso 0.653(17) 1 calc R U P A 1
C00W C 0.5471(5) 0.1322(3) 0.7076(3) 0.120(2) Uani 1 1 d . U . . .
H4 H 0.505989 0.164147 0.738316 0.144 Uiso 1 1 calc R U . . .
C00X C 0.4022(5) 0.1076(3) 0.5200(3) 0.127(2) Uani 1 1 d . U . . .
H5 H 0.427856 0.144438 0.481906 0.191 Uiso 1 1 calc R U . . .
HL H 0.348099 0.129663 0.551844 0.191 Uiso 1 1 calc R U . . .
HM H 0.372005 0.066020 0.486819 0.191 Uiso 1 1 calc R U . . .
C00Z C 0.6112(5) 0.0803(4) 0.7466(4) 0.138(2) Uani 1 1 d . U . . .
H6 H 0.683559 0.088708 0.733397 0.207 Uiso 1 1 calc R U . . .
HN H 0.588113 0.031395 0.726703 0.207 Uiso 1 1 calc R U . . .
HO H 0.607965 0.083398 0.807901 0.207 Uiso 1 1 calc R U . . .
Li10 Li 0.7694(4) 0.2756(3) 0.5290(3) 0.0414(11) Uani 1 1 d . . . . .
Li11 Li 0.6044(4) 0.2215(3) 0.5669(3) 0.0424(11) Uani 1 1 d . . . . .
C012 C 0.8343(6) 0.4115(3) 0.4209(4) 0.081(3) Uani 0.662(11) 1 d . U P A 1
H012 H 0.875184 0.454768 0.417309 0.097 Uiso 0.662(11) 1 calc R U P A 1
C013 C 0.4820(6) 0.0841(3) 0.5738(5) 0.162(3) Uani 1 1 d . U . . .
H01A H 0.527768 0.053174 0.541440 0.194 Uiso 1 1 calc R U . . .
H01B H 0.452381 0.051751 0.615666 0.194 Uiso 1 1 calc R U . . .
C2 C 0.7498(10) 0.3864(7) 0.3983(8) 0.050(4) Uani 0.338(11) 1 d . U P A 2
H2A H 0.702016 0.344328 0.384318 0.060 Uiso 0.338(11) 1 calc R U P A 2
H2B H 0.706519 0.430591 0.405873 0.060 Uiso 0.338(11) 1 calc R U P A 2
C3 C 0.8186(15) 0.3986(8) 0.3287(8) 0.070(4) Uani 0.347(17) 1 d . U P A 2
H3A H 0.774988 0.403537 0.274824 0.105 Uiso 0.347(17) 1 calc R U P A 2
H3B H 0.866402 0.356767 0.325668 0.105 Uiso 0.347(17) 1 calc R U P A 2
H3C H 0.859722 0.443664 0.339909 0.105 Uiso 0.347(17) 1 calc R U P A 2
C1 C 0.8876(6) 0.4141(5) 0.5569(7) 0.201(5) Uani 1 1 d . U . . .
H1A H 0.853408 0.452228 0.584629 0.241 Uiso 1 1 calc R U . . .
C4 C 0.9746(8) 0.4016(5) 0.5743(5) 0.194(4) Uani 1 1 d . U . . .
H4A H 1.007801 0.363326 0.546097 0.233 Uiso 1 1 calc R U . . .
H4B H 1.013684 0.429517 0.616979 0.233 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
P001 C008 1.849(3) . ?
P001 C00B 1.862(3) . ?
P001 C00D 1.856(3) . ?
P001 Li11 2.747(5) . ?
P002 C009 1.861(3) . ?
P002 C00C 1.849(3) . ?
P002 C00E 1.852(3) . ?
P002 Li10 2.650(5) . ?
O003 C00W 1.422(5) . ?
O003 Li11 1.945(5) . ?
O003 C013 1.387(5) . ?
O004 Li10 1.981(5) . ?
O004 C012 1.340(6) . ?
O004 C2 1.706(13) . ?
O004 C1 1.508(9) . ?
C005 C008 1.518(4) . ?
C005 C00A 1.412(4) . ?
C005 C00I 1.388(4) . ?
C006 C007 1.416(4) . ?
C006 C00C 1.521(4) . ?
C006 C00G 1.396(4) . ?
C007 C00F 1.408(4) . ?
C007 Li10 2.241(5) . ?
C007 Li11 2.232(5) . ?
C008 H00A 0.9900 . ?
C008 H00B 0.9900 . ?
C009 H009 1.0000 . ?
C009 C00Q 1.530(4) . ?
C009 C00R 1.520(4) . ?
C00A C00H 1.410(4) . ?
C00A Li10 2.217(5) . ?
C00A Li11 2.202(5) . ?
C00B H00C 1.0000 . ?
C00B C00N 1.533(4) . ?
C00B C00P 1.524(4) . ?
C00C H00D 0.9900 . ?
C00C H00E 0.9900 . ?
C00D H00F 1.0000 . ?
C00D C00O 1.526(4) . ?
C00D C00S 1.526(4) . ?
C00E H00G 1.0000 . ?
C00E C00T 1.521(5) . ?
C00E C00U 1.523(4) . ?
C00F H00H 0.9500 . ?
C00F C00K 1.390(4) . ?
C00G H00I 0.9500 . ?
C00G C00L 1.388(4) . ?
C00H H00J 0.9500 . ?
C00H C00J 1.391(4) . ?
C00I H00K 0.9500 . ?
C00I C00M 1.392(4) . ?
C00J H00L 0.9500 . ?
C00J C00M 1.369(5) . ?
C00K H00M 0.9500 . ?
C00K C00L 1.368(5) . ?
C00L H00N 0.9500 . ?
C00M H00O 0.9500 . ?
C00N H00P 0.9800 . ?
C00N H00Q 0.9800 . ?
C00N H00R 0.9800 . ?
C00O H00S 0.9800 . ?
C00O H00T 0.9800 . ?
C00O H00U 0.9800 . ?
C00P H00V 0.9800 . ?
C00P H00W 0.9800 . ?
C00P H00X 0.9800 . ?
C00Q H00Y 0.9800 . ?
C00Q H 0.9800 . ?
C00Q HA 0.9800 . ?
C00R H00Z 0.9800 . ?
C00R HB 0.9800 . ?
C00R HC 0.9800 . ?
C00S H00 0.9800 . ?
C00S HD 0.9800 . ?
C00S HE 0.9800 . ?
C00T H1 0.9800 . ?
C00T HF 0.9800 . ?
C00T HG 0.9800 . ?
C00U H2 0.9800 . ?
C00U HH 0.9800 . ?
C00U HI 0.9800 . ?
C00V H3 0.9800 . ?
C00V HJ 0.9800 . ?
C00V HK 0.9800 . ?
C00V C012 1.468(10) . ?
C00W H4 0.9500 . ?
C00W C00Z 1.359(7) . ?
C00X H5 0.9800 . ?
C00X HL 0.9800 . ?
C00X HM 0.9800 . ?
C00X C013 1.337(7) . ?
C00Z H6 0.9800 . ?
C00Z HN 0.9800 . ?
C00Z HO 0.9800 . ?
Li10 Li11 2.453(7) . ?
C012 H012 0.9500 . ?
C013 H01A 0.9900 . ?
C013 H01B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.49(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C1 H1A 0.9500 . ?
C1 C4 1.142(11) . ?
C4 H4A 0.9500 . ?
C4 H4B 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
C008 P001 C00B 99.87(13) . . ?
C008 P001 C00D 101.48(13) . . ?
C008 P001 Li11 87.43(13) . . ?
C00B P001 Li11 115.10(14) . . ?
C00D P001 C00B 105.09(13) . . ?
C00D P001 Li11 136.66(14) . . ?
C009 P002 Li10 111.88(14) . . ?
C00C P002 C009 100.42(13) . . ?
C00C P002 C00E 102.42(13) . . ?
C00C P002 Li10 89.16(14) . . ?
C00E P002 C009 104.73(13) . . ?
C00E P002 Li10 138.82(14) . . ?
C00W O003 Li11 119.0(3) . . ?
C013 O003 C00W 115.4(4) . . ?
C013 O003 Li11 124.3(3) . . ?
C012 O004 Li10 144.0(4) . . ?
C012 O004 C1 101.2(5) . . ?
C2 O004 Li10 102.8(5) . . ?
C1 O004 Li10 114.8(4) . . ?
C1 O004 C2 135.6(7) . . ?
C00A C005 C008 118.3(2) . . ?
C00I C005 C008 118.6(3) . . ?
C00I C005 C00A 123.1(3) . . ?
C007 C006 C00C 118.8(2) . . ?
C00G C006 C007 122.8(3) . . ?
C00G C006 C00C 118.3(3) . . ?
C006 C007 Li10 114.2(2) . . ?
C006 C007 Li11 116.7(2) . . ?
C00F C007 C006 113.2(3) . . ?
C00F C007 Li10 127.5(2) . . ?
C00F C007 Li11 109.4(2) . . ?
Li11 C007 Li10 66.52(19) . . ?
P001 C008 H00A 109.7 . . ?
P001 C008 H00B 109.7 . . ?
C005 C008 P001 109.70(18) . . ?
C005 C008 H00A 109.7 . . ?
C005 C008 H00B 109.7 . . ?
H00A C008 H00B 108.2 . . ?
P002 C009 H009 105.5 . . ?
C00Q C009 P002 112.3(2) . . ?
C00Q C009 H009 105.5 . . ?
C00R C009 P002 115.6(2) . . ?
C00R C009 H009 105.5 . . ?
C00R C009 C00Q 111.6(3) . . ?
C005 C00A Li10 114.1(2) . . ?
C005 C00A Li11 116.7(2) . . ?
C00H C00A C005 113.3(3) . . ?
C00H C00A Li10 111.4(2) . . ?
C00H C00A Li11 124.6(3) . . ?
Li11 C00A Li10 67.43(19) . . ?
P001 C00B H00C 105.6 . . ?
C00N C00B P001 112.0(2) . . ?
C00N C00B H00C 105.6 . . ?
C00P C00B P001 115.8(2) . . ?
C00P C00B H00C 105.6 . . ?
C00P C00B C00N 111.5(3) . . ?
P002 C00C H00D 109.6 . . ?
P002 C00C H00E 109.6 . . ?
C006 C00C P002 110.09(18) . . ?
C006 C00C H00D 109.6 . . ?
C006 C00C H00E 109.6 . . ?
H00D C00C H00E 108.2 . . ?
P001 C00D H00F 108.8 . . ?
C00O C00D P001 109.6(2) . . ?
C00O C00D H00F 108.8 . . ?
C00O C00D C00S 109.3(3) . . ?
C00S C00D P001 111.6(2) . . ?
C00S C00D H00F 108.8 . . ?
P002 C00E H00G 108.0 . . ?
C00T C00E P002 111.2(2) . . ?
C00T C00E H00G 108.0 . . ?
C00T C00E C00U 110.2(3) . . ?
C00U C00E P002 111.3(2) . . ?
C00U C00E H00G 108.0 . . ?
C007 C00F H00H 117.6 . . ?
C00K C00F C007 124.8(3) . . ?
C00K C00F H00H 117.6 . . ?
C006 C00G H00I 119.8 . . ?
C00L C00G C006 120.5(3) . . ?
C00L C00G H00I 119.8 . . ?
C00A C00H H00J 117.6 . . ?
C00J C00H C00A 124.7(3) . . ?
C00J C00H H00J 117.6 . . ?
C005 C00I H00K 119.9 . . ?
C005 C00I C00M 120.2(3) . . ?
C00M C00I H00K 119.9 . . ?
C00H C00J H00L 120.4 . . ?
C00M C00J C00H 119.1(3) . . ?
C00M C00J H00L 120.4 . . ?
C00F C00K H00M 120.3 . . ?
C00L C00K C00F 119.5(3) . . ?
C00L C00K H00M 120.3 . . ?
C00G C00L H00N 120.4 . . ?
C00K C00L C00G 119.2(3) . . ?
C00K C00L H00N 120.4 . . ?
C00I C00M H00O 120.2 . . ?
C00J C00M C00I 119.5(3) . . ?
C00J C00M H00O 120.2 . . ?
C00B C00N H00P 109.5 . . ?
C00B C00N H00Q 109.5 . . ?
C00B C00N H00R 109.5 . . ?
H00P C00N H00Q 109.5 . . ?
H00P C00N H00R 109.5 . . ?
H00Q C00N H00R 109.5 . . ?
C00D C00O H00S 109.5 . . ?
C00D C00O H00T 109.5 . . ?
C00D C00O H00U 109.5 . . ?
H00S C00O H00T 109.5 . . ?
H00S C00O H00U 109.5 . . ?
H00T C00O H00U 109.5 . . ?
C00B C00P H00V 109.5 . . ?
C00B C00P H00W 109.5 . . ?
C00B C00P H00X 109.5 . . ?
H00V C00P H00W 109.5 . . ?
H00V C00P H00X 109.5 . . ?
H00W C00P H00X 109.5 . . ?
C009 C00Q H00Y 109.5 . . ?
C009 C00Q H 109.5 . . ?
C009 C00Q HA 109.5 . . ?
H00Y C00Q H 109.5 . . ?
H00Y C00Q HA 109.5 . . ?
H C00Q HA 109.5 . . ?
C009 C00R H00Z 109.5 . . ?
C009 C00R HB 109.5 . . ?
C009 C00R HC 109.5 . . ?
H00Z C00R HB 109.5 . . ?
H00Z C00R HC 109.5 . . ?
HB C00R HC 109.5 . . ?
C00D C00S H00 109.5 . . ?
C00D C00S HD 109.5 . . ?
C00D C00S HE 109.5 . . ?
H00 C00S HD 109.5 . . ?
H00 C00S HE 109.5 . . ?
HD C00S HE 109.5 . . ?
C00E C00T H1 109.5 . . ?
C00E C00T HF 109.5 . . ?
C00E C00T HG 109.5 . . ?
H1 C00T HF 109.5 . . ?
H1 C00T HG 109.5 . . ?
HF C00T HG 109.5 . . ?
C00E C00U H2 109.5 . . ?
C00E C00U HH 109.5 . . ?
C00E C00U HI 109.5 . . ?
H2 C00U HH 109.5 . . ?
H2 C00U HI 109.5 . . ?
HH C00U HI 109.5 . . ?
H3 C00V HJ 109.5 . . ?
H3 C00V HK 109.5 . . ?
HJ C00V HK 109.5 . . ?
C012 C00V H3 109.5 . . ?
C012 C00V HJ 109.5 . . ?
C012 C00V HK 109.5 . . ?
O003 C00W H4 121.9 . . ?
C00Z C00W O003 116.2(5) . . ?
C00Z C00W H4 121.9 . . ?
H5 C00X HL 109.5 . . ?
H5 C00X HM 109.5 . . ?
HL C00X HM 109.5 . . ?
C013 C00X H5 109.5 . . ?
C013 C00X HL 109.5 . . ?
C013 C00X HM 109.5 . . ?
C00W C00Z H6 109.5 . . ?
C00W C00Z HN 109.5 . . ?
C00W C00Z HO 109.5 . . ?
H6 C00Z HN 109.5 . . ?
H6 C00Z HO 109.5 . . ?
HN C00Z HO 109.5 . . ?
O004 Li10 P002 108.9(2) . . ?
O004 Li10 C007 126.9(3) . . ?
O004 Li10 C00A 107.5(2) . . ?
O004 Li10 Li11 141.6(3) . . ?
C007 Li10 P002 81.04(16) . . ?
C007 Li10 Li11 56.57(17) . . ?
C00A Li10 P002 118.4(2) . . ?
C00A Li10 C007 112.5(2) . . ?
C00A Li10 Li11 55.99(17) . . ?
Li11 Li10 P002 109.2(2) . . ?
O003 Li11 P001 108.8(2) . . ?
O003 Li11 C007 111.0(2) . . ?
O003 Li11 C00A 119.3(3) . . ?
O003 Li11 Li10 143.3(3) . . ?
C007 Li11 P001 122.1(2) . . ?
C007 Li11 Li10 56.92(17) . . ?
C00A Li11 P001 79.37(16) . . ?
C00A Li11 C007 113.4(2) . . ?
C00A Li11 Li10 56.58(17) . . ?
Li10 Li11 P001 106.0(2) . . ?
O004 C012 C00V 105.4(7) . . ?
O004 C012 H012 127.3 . . ?
C00V C012 H012 127.3 . . ?
O003 C013 H01A 107.7 . . ?
O003 C013 H01B 107.7 . . ?
C00X C013 O003 118.7(5) . . ?
C00X C013 H01A 107.7 . . ?
C00X C013 H01B 107.7 . . ?
H01A C013 H01B 107.1 . . ?
O004 C2 H2A 110.1 . . ?
O004 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
C3 C2 O004 108.1(9) . . ?
C3 C2 H2A 110.1 . . ?
C3 C2 H2B 110.1 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O004 C1 H1A 120.9 . . ?
C4 C1 O004 118.3(9) . . ?
C4 C1 H1A 120.9 . . ?
C1 C4 H4A 120.0 . . ?
C1 C4 H4B 120.0 . . ?
H4A C4 H4B 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C005 C00A C00H C00J -1.0(4) . . . . ?
C005 C00I C00M C00J -1.2(5) . . . . ?
C006 C007 C00F C00K 0.1(4) . . . . ?
C006 C00G C00L C00K 0.9(4) . . . . ?
C007 C006 C00C P002 -55.9(3) . . . . ?
C007 C006 C00G C00L -1.2(4) . . . . ?
C007 C00F C00K C00L -0.4(5) . . . . ?
C008 P001 C00B C00N -165.2(2) . . . . ?
C008 P001 C00B C00P 65.5(2) . . . . ?
C008 P001 C00D C00O 69.4(2) . . . . ?
C008 P001 C00D C00S -169.4(2) . . . . ?
C008 C005 C00A C00H -177.1(2) . . . . ?
C008 C005 C00A Li10 53.9(3) . . . . ?
C008 C005 C00A Li11 -21.8(3) . . . . ?
C008 C005 C00I C00M 178.2(3) . . . . ?
C009 P002 C00C C006 -62.2(2) . . . . ?
C009 P002 C00E C00T 73.0(3) . . . . ?
C009 P002 C00E C00U -163.8(2) . . . . ?
C00A C005 C008 P001 57.8(3) . . . . ?
C00A C005 C00I C00M 0.5(4) . . . . ?
C00A C00H C00J C00M 0.4(5) . . . . ?
C00B P001 C008 C005 64.1(2) . . . . ?
C00B P001 C00D C00O 173.1(2) . . . . ?
C00B P001 C00D C00S -65.7(3) . . . . ?
C00C P002 C009 C00Q 164.5(2) . . . . ?
C00C P002 C009 C00R -66.0(3) . . . . ?
C00C P002 C00E C00T 177.4(3) . . . . ?
C00C P002 C00E C00U -59.3(3) . . . . ?
C00C C006 C007 C00F 178.5(2) . . . . ?
C00C C006 C007 Li10 21.7(3) . . . . ?
C00C C006 C007 Li11 -53.1(3) . . . . ?
C00C C006 C00G C00L -179.0(3) . . . . ?
C00D P001 C008 C005 171.87(19) . . . . ?
C00D P001 C00B C00N 90.0(2) . . . . ?
C00D P001 C00B C00P -39.3(3) . . . . ?
C00E P002 C009 C00Q -89.6(2) . . . . ?
C00E P002 C009 C00R 40.0(3) . . . . ?
C00E P002 C00C C006 -170.0(2) . . . . ?
C00F C00K C00L C00G -0.1(5) . . . . ?
C00G C006 C007 C00F 0.7(4) . . . . ?
C00G C006 C007 Li10 -156.1(3) . . . . ?
C00G C006 C007 Li11 129.2(3) . . . . ?
C00G C006 C00C P002 122.0(2) . . . . ?
C00H C00J C00M C00I 0.7(5) . . . . ?
C00I C005 C008 P001 -120.0(2) . . . . ?
C00I C005 C00A C00H 0.5(4) . . . . ?
C00I C005 C00A Li10 -128.4(3) . . . . ?
C00I C005 C00A Li11 155.8(3) . . . . ?
C00W O003 C013 C00X 119.3(7) . . . . ?
Li10 P002 C009 C00Q 71.1(2) . . . . ?
Li10 P002 C009 C00R -159.3(2) . . . . ?
Li10 P002 C00C C006 49.9(2) . . . . ?
Li10 P002 C00E C00T -79.3(3) . . . . ?
Li10 P002 C00E C00U 43.9(3) . . . . ?
Li10 O004 C012 C00V 5.6(11) . . . . ?
Li10 O004 C2 C3 -127.6(8) . . . . ?
Li10 O004 C1 C4 86.1(10) . . . . ?
Li10 C007 C00F C00K 153.2(3) . . . . ?
Li10 C00A C00H C00J 129.3(3) . . . . ?
Li11 P001 C008 C005 -50.9(2) . . . . ?
Li11 P001 C00B C00N -73.4(2) . . . . ?
Li11 P001 C00B C00P 157.3(2) . . . . ?
Li11 P001 C00D C00O -29.1(3) . . . . ?
Li11 P001 C00D C00S 92.1(3) . . . . ?
Li11 O003 C00W C00Z -111.9(5) . . . . ?
Li11 O003 C013 C00X -47.5(10) . . . . ?
Li11 C007 C00F C00K -132.0(3) . . . . ?
Li11 C00A C00H C00J -154.0(3) . . . . ?
C012 O004 C1 C4 -96.1(11) . . . . ?
C013 O003 C00W C00Z 80.7(7) . . . . ?
C2 O004 C1 C4 -128.7(11) . . . . ?
C1 O004 C012 C00V -171.0(6) . . . . ?
C1 O004 C2 C3 84.5(11) . . . . ?

_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_riv2226
_database_code_depnum_ccdc_archive 'CCDC 2220681'
loop_
_audit_author_name
_audit_author_address
'Michael J Ferguson'
;University of Alberta
Canada
;
_audit_update_record             
;
2022-11-18 deposited with the CCDC.	2022-12-20 downloaded from the CCDC.
;
_audit_creation_date             2022-05-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H58 B Li O3 P'
_chemical_formula_sum            'C34 H58 B Li O3 P'
_chemical_formula_weight         563.52
_chemical_absolute_configuration unk
_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'
Li Li -0.0003 0.0001 '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                   9.9428(10)
_cell_length_b                   16.8849(17)
_cell_length_c                   20.512(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3443.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3553
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      20.25
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.975
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8910
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
 SADABS 2016/2: 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    1.087
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1236
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 0.00 0.0640
1.00 0.00 0.00 0.0870
1.00 0.00 -1.00 0.0750
1.00 0.00 1.00 0.0860
-1.00 0.00 -1.00 0.0750
1.00 -1.00 -1.00 0.0870
0.00 -1.00 0.00 0.0570
0.00 1.00 0.00 0.0660
0.00 -1.00 -1.00 0.0710
0.00 1.00 1.00 0.1190
-1.00 1.00 -2.00 0.0900
1.00 -1.00 2.00 0.1080
0.00 1.00 -2.00 0.1020
0.00 -1.00 2.00 0.1070
-2.00 -1.00 2.00 0.0820
-1.00 0.00 2.00 0.0730

_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.132
_exptl_transmission_factor_max   0.98716
_exptl_transmission_factor_min   0.97985
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28282
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.691
_diffrn_reflns_theta_min         1.562
_diffrn_ambient_temperature      193.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'Graphite flat monochromator (002)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Short anode X-ray tube fine focus 2kW'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.779
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                4451
_reflns_number_total             6531
_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. 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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.29(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         6531
_refine_ls_number_restraints     216
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0579
_refine_ls_restrained_S_all      1.027
_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)+(0.0768P)²+0.3556P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1595
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.71(19)
 0.29(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
O2 \\sim O2A \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C45A \\sim C46A
\\sim C47A \\sim C48A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 O2, O2A, C45, C46, C47, C48, C45A, C46A, C47A, C48A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(O2A)=Sof(C45A)=Sof(H45C)=Sof(H45D)=Sof(C46A)=Sof(H46C)=Sof(H46D)=
 Sof(C47A)=Sof(H47C)=Sof(H47D)=Sof(C48A)=Sof(H48A)=1-FVAR(1)
 Sof(O2)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(C47)=
 Sof(H47A)=Sof(H47B)=Sof(C48)=Sof(H48)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C11(H11), C21(H21), C31(H31)
6.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B),
 C26(H26A,H26B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B),
  C36(H36A,H36B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,
 H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C45A(H45C,H45D),
 C46A(H46C,H46D), C47A(H47C,H47D), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,
 H51B), C52(H52A,H52B)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C48(H48), C48A(H48A)
6.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
P1 P 0.35057(12) 0.48572(7) 0.35118(6) 0.0426(3) Uani 1 1 d . . . . .
O1 O 0.1080(3) 0.4431(2) 0.21032(16) 0.0620(10) Uani 1 1 d . . . . .
O2 O 0.276(5) 0.604(3) 0.200(2) 0.089(8) Uani 0.306(16) 1 d . U P A 1
O2A O 0.2444(18) 0.6013(12) 0.1985(10) 0.084(4) Uani 0.694(16) 1 d . U P A 2
O3 O 0.4055(4) 0.4384(2) 0.17546(17) 0.0700(11) Uani 1 1 d . . . . .
C1 C 0.5195(4) 0.4477(3) 0.3664(2) 0.0410(10) Uani 1 1 d . . . . .
H1A H 0.514107 0.398623 0.392664 0.049 Uiso 1 1 calc R U . . .
H1B H 0.563832 0.434909 0.324528 0.049 Uiso 1 1 calc R U . . .
C2 C 0.3647(5) 0.5689(2) 0.40764(19) 0.0404(10) Uani 1 1 d . . . . .
C3 C 0.4945(5) 0.5768(2) 0.43479(19) 0.0391(10) Uani 1 1 d . . . . .
C4 C 0.5100(5) 0.6377(3) 0.4801(2) 0.0456(11) Uani 1 1 d . . . . .
H4 H 0.595186 0.644516 0.500332 0.055 Uiso 1 1 calc R U . . .
C5 C 0.4070(6) 0.6886(3) 0.4969(2) 0.0533(13) Uani 1 1 d . . . . .
H5 H 0.422285 0.729587 0.527733 0.064 Uiso 1 1 calc R U . . .
C6 C 0.2813(6) 0.6797(3) 0.4687(3) 0.0591(14) Uani 1 1 d . . . . .
H6 H 0.210252 0.714696 0.480109 0.071 Uiso 1 1 calc R U . . .
C7 C 0.2596(5) 0.6201(3) 0.4242(2) 0.0507(12) Uani 1 1 d . . . . .
H7 H 0.173567 0.613787 0.404772 0.061 Uiso 1 1 calc R U . . .
C11 C 0.2320(5) 0.4195(3) 0.3952(2) 0.0497(12) Uani 1 1 d . . . . .
H11 H 0.141701 0.445573 0.393959 0.060 Uiso 1 1 calc R U . . .
C12 C 0.2655(5) 0.4044(3) 0.4673(2) 0.0598(14) Uani 1 1 d . . . . .
H12A H 0.273970 0.455127 0.490106 0.072 Uiso 1 1 calc R U . . .
H12B H 0.350459 0.375249 0.470388 0.072 Uiso 1 1 calc R U . . .
H12C H 0.193348 0.373169 0.487248 0.072 Uiso 1 1 calc R U . . .
C13 C 0.2191(6) 0.3412(3) 0.3582(3) 0.0676(15) Uani 1 1 d . . . . .
H13A H 0.306807 0.314685 0.356932 0.081 Uiso 1 1 calc R U . . .
H13B H 0.188478 0.351578 0.313632 0.081 Uiso 1 1 calc R U . . .
H13C H 0.153873 0.307026 0.380421 0.081 Uiso 1 1 calc R U . . .
C21 C 0.7011(4) 0.4763(3) 0.46493(18) 0.0371(10) Uani 1 1 d . . . . .
H21 H 0.750222 0.520219 0.487298 0.045 Uiso 1 1 calc R U . . .
C22 C 0.8088(4) 0.4188(3) 0.4381(2) 0.0454(11) Uani 1 1 d . . . . .
H22A H 0.763421 0.376699 0.412637 0.055 Uiso 1 1 calc R U . . .
H22B H 0.868390 0.448165 0.407889 0.055 Uiso 1 1 calc R U . . .
C23 C 0.8948(5) 0.3801(3) 0.4906(2) 0.0540(13) Uani 1 1 d . . . . .
H23A H 0.955046 0.340638 0.470124 0.065 Uiso 1 1 calc R U . . .
H23B H 0.951775 0.421034 0.511418 0.065 Uiso 1 1 calc R U . . .
C24 C 0.8106(5) 0.3396(3) 0.5426(3) 0.0581(14) Uani 1 1 d . . . . .
H24A H 0.763575 0.293560 0.523198 0.070 Uiso 1 1 calc R U . . .
H24B H 0.870190 0.319774 0.577650 0.070 Uiso 1 1 calc R U . . .
C25 C 0.7080(5) 0.3962(3) 0.5713(2) 0.0555(13) Uani 1 1 d . . . . .
H25A H 0.755104 0.439063 0.595079 0.067 Uiso 1 1 calc R U . . .
H25B H 0.650262 0.367560 0.602703 0.067 Uiso 1 1 calc R U . . .
C26 C 0.6208(4) 0.4321(3) 0.5176(2) 0.0457(11) Uani 1 1 d . . . . .
H26A H 0.556045 0.469412 0.537637 0.055 Uiso 1 1 calc R U . . .
H26B H 0.568475 0.389274 0.496590 0.055 Uiso 1 1 calc R U . . .
C31 C 0.7070(4) 0.5641(2) 0.3538(2) 0.0375(9) Uani 1 1 d . . . . .
H31 H 0.762680 0.522707 0.331720 0.045 Uiso 1 1 calc R U . . .
C32 C 0.6297(5) 0.6066(3) 0.2999(2) 0.0462(11) Uani 1 1 d . . . . .
H32A H 0.571963 0.647873 0.319704 0.055 Uiso 1 1 calc R U . . .
H32B H 0.570307 0.568121 0.277623 0.055 Uiso 1 1 calc R U . . .
C33 C 0.7221(5) 0.6455(3) 0.2491(2) 0.0577(14) Uani 1 1 d . . . . .
H33A H 0.771761 0.603720 0.225279 0.069 Uiso 1 1 calc R U . . .
H33B H 0.666656 0.674880 0.217204 0.069 Uiso 1 1 calc R U . . .
C34 C 0.8217(6) 0.7017(3) 0.2803(3) 0.0625(15) Uani 1 1 d . . . . .
H34A H 0.773002 0.748075 0.298017 0.075 Uiso 1 1 calc R U . . .
H34B H 0.885494 0.720885 0.246794 0.075 Uiso 1 1 calc R U . . .
C35 C 0.8997(5) 0.6614(3) 0.3350(2) 0.0546(13) Uani 1 1 d . . . . .
H35A H 0.959535 0.620503 0.316200 0.066 Uiso 1 1 calc R U . . .
H35B H 0.956681 0.701066 0.357349 0.066 Uiso 1 1 calc R U . . .
C36 C 0.8066(5) 0.6231(3) 0.3844(2) 0.0461(11) Uani 1 1 d . . . . .
H36A H 0.755337 0.665016 0.407128 0.055 Uiso 1 1 calc R U . . .
H36B H 0.861528 0.594978 0.417316 0.055 Uiso 1 1 calc R U . . .
C41 C -0.0113(6) 0.4552(5) 0.2484(3) 0.105(3) Uani 1 1 d . . . . .
H41A H 0.001252 0.433287 0.292752 0.126 Uiso 1 1 calc R U . . .
H41B H -0.030522 0.512534 0.252311 0.126 Uiso 1 1 calc R U . . .
C42 C -0.1183(8) 0.4169(6) 0.2173(4) 0.136(4) Uani 1 1 d . . . . .
H42A H -0.190605 0.455595 0.207961 0.164 Uiso 1 1 calc R U . . .
H42B H -0.155460 0.375519 0.246367 0.164 Uiso 1 1 calc R U . . .
C43 C -0.0730(6) 0.3813(4) 0.1573(3) 0.089(2) Uani 1 1 d . . . . .
H43A H -0.126344 0.401312 0.120016 0.107 Uiso 1 1 calc R U . . .
H43B H -0.082369 0.323011 0.159275 0.107 Uiso 1 1 calc R U . . .
C44 C 0.0717(5) 0.4041(3) 0.1499(3) 0.0619(14) Uani 1 1 d . . . . .
H44A H 0.128228 0.356551 0.142932 0.074 Uiso 1 1 calc R U . . .
H44B H 0.083651 0.440388 0.112493 0.074 Uiso 1 1 calc R U . . .
C45 C 0.231(4) 0.6248(18) 0.1379(16) 0.108(8) Uani 0.306(16) 1 d . U P A 1
H45A H 0.131538 0.622602 0.135902 0.129 Uiso 0.306(16) 1 calc R U P A 1
H45B H 0.268085 0.588486 0.104566 0.129 Uiso 0.306(16) 1 calc R U P A 1
C46 C 0.277(5) 0.7034(18) 0.1271(15) 0.117(7) Uani 0.306(16) 1 d . U P A 1
H46A H 0.231719 0.729548 0.089928 0.140 Uiso 0.306(16) 1 calc R U P A 1
H46B H 0.375940 0.706738 0.122144 0.140 Uiso 0.306(16) 1 calc R U P A 1
C47 C 0.225(4) 0.7354(15) 0.1970(16) 0.104(7) Uani 0.306(16) 1 d . U P A 1
H47A H 0.267314 0.786783 0.208184 0.124 Uiso 0.306(16) 1 calc R U P A 1
H47B H 0.126202 0.741207 0.197743 0.124 Uiso 0.306(16) 1 calc R U P A 1
C48 C 0.269(3) 0.6738(16) 0.2399(14) 0.065(6) Uani 0.306(16) 1 d . U P A 1
H48 H 0.289173 0.678214 0.285087 0.078 Uiso 0.306(16) 1 calc R U P A 1
C45A C 0.1460(12) 0.6278(6) 0.1553(6) 0.081(3) Uani 0.694(16) 1 d . U P A 2
H45C H 0.056104 0.622755 0.175581 0.097 Uiso 0.694(16) 1 calc R U P A 2
H45D H 0.147415 0.595132 0.115230 0.097 Uiso 0.694(16) 1 calc R U P A 2
C46A C 0.1714(13) 0.7090(5) 0.1391(6) 0.078(3) Uani 0.694(16) 1 d . U P A 2
H46C H 0.098816 0.743609 0.155847 0.094 Uiso 0.694(16) 1 calc R U P A 2
H46D H 0.178533 0.716021 0.091341 0.094 Uiso 0.694(16) 1 calc R U P A 2
C47A C 0.3124(17) 0.7287(9) 0.1743(10) 0.128(6) Uani 0.694(16) 1 d . U P A 2
H47C H 0.386692 0.730585 0.142264 0.154 Uiso 0.694(16) 1 calc R U P A 2
H47D H 0.307929 0.780079 0.197547 0.154 Uiso 0.694(16) 1 calc R U P A 2
C48A C 0.329(2) 0.6692(12) 0.2161(11) 0.151(7) Uani 0.694(16) 1 d . U P A 2
H48A H 0.388191 0.670498 0.252461 0.181 Uiso 0.694(16) 1 calc R U P A 2
C49 C 0.4390(11) 0.4577(6) 0.1102(4) 0.137(4) Uani 1 1 d . . . . .
H49A H 0.487346 0.508945 0.108899 0.164 Uiso 1 1 calc R U . . .
H49B H 0.356048 0.462823 0.083809 0.164 Uiso 1 1 calc R U . . .
C50 C 0.5235(8) 0.3957(5) 0.0835(3) 0.097(2) Uani 1 1 d . . . . .
H50A H 0.618705 0.412761 0.081919 0.117 Uiso 1 1 calc R U . . .
H50B H 0.494116 0.381101 0.039005 0.117 Uiso 1 1 calc R U . . .
C51 C 0.5059(10) 0.3272(4) 0.1297(3) 0.112(3) Uani 1 1 d . . . . .
H51A H 0.433396 0.291340 0.114885 0.134 Uiso 1 1 calc R U . . .
H51B H 0.590378 0.296611 0.134203 0.134 Uiso 1 1 calc R U . . .
C52 C 0.4700(7) 0.3660(4) 0.1912(3) 0.0712(17) Uani 1 1 d . . . . .
H52A H 0.408800 0.331771 0.216782 0.085 Uiso 1 1 calc R U . . .
H52B H 0.551750 0.376165 0.217440 0.085 Uiso 1 1 calc R U . . .
B1 B 0.6107(5) 0.5167(3) 0.4070(2) 0.0353(10) Uani 1 1 d . . . . .
Li14 Li 0.2789(9) 0.4950(5) 0.2287(4) 0.056(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C1 1.825(4) . ?
P1 C2 1.826(4) . ?
P1 C11 1.859(5) . ?
P1 Li14 2.616(8) . ?
O1 C41 1.435(7) . ?
O1 C44 1.448(6) . ?
O1 Li14 1.948(10) . ?
O2 C45 1.40(5) . ?
O2 C48 1.44(5) . ?
O2 Li14 1.93(5) . ?
O2A C45A 1.394(17) . ?
O2A C48A 1.47(3) . ?
O2A Li14 1.93(2) . ?
O3 C49 1.418(8) . ?
O3 C52 1.418(7) . ?
O3 Li14 1.921(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 B1 1.694(6) . ?
C2 C3 1.412(6) . ?
C2 C7 1.398(6) . ?
C3 C4 1.395(6) . ?
C3 B1 1.640(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.376(7) . ?
C7 H7 0.9500 . ?
C11 H11 1.0000 . ?
C11 C12 1.536(6) . ?
C11 C13 1.531(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C22 1.547(6) . ?
C21 C26 1.536(6) . ?
C21 B1 1.640(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.522(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.518(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.518(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.527(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C31 H31 1.0000 . ?
C31 C32 1.526(6) . ?
C31 C36 1.538(6) . ?
C31 B1 1.658(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.535(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.513(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.524(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.516(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.398(9) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.442(9) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.497(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.42(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.62(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.43(4) . ?
C48 H48 0.9500 . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?
C45A C46A 1.432(13) . ?
C46A H46C 0.9900 . ?
C46A H46D 0.9900 . ?
C46A C47A 1.61(2) . ?
C47A H47C 0.9900 . ?
C47A H47D 0.9900 . ?
C47A C48A 1.331(19) . ?
C48A H48A 0.9500 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.450(10) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.505(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.464(8) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 C2 95.2(2) . . ?
C1 P1 C11 106.8(2) . . ?
C1 P1 Li14 115.9(2) . . ?
C2 P1 C11 101.7(2) . . ?
C2 P1 Li14 125.8(2) . . ?
C11 P1 Li14 109.2(3) . . ?
C41 O1 C44 108.9(4) . . ?
C41 O1 Li14 123.5(4) . . ?
C44 O1 Li14 125.9(4) . . ?
C45 O2 C48 107(3) . . ?
C45 O2 Li14 122(3) . . ?
C48 O2 Li14 128(3) . . ?
C45A O2A C48A 107.9(16) . . ?
C45A O2A Li14 128.9(12) . . ?
C48A O2A Li14 123.1(13) . . ?
C49 O3 Li14 125.2(5) . . ?
C52 O3 C49 107.9(5) . . ?
C52 O3 Li14 126.6(4) . . ?
P1 C1 H1A 109.8 . . ?
P1 C1 H1B 109.8 . . ?
H1A C1 H1B 108.2 . . ?
B1 C1 P1 109.6(3) . . ?
B1 C1 H1A 109.8 . . ?
B1 C1 H1B 109.8 . . ?
C3 C2 P1 113.2(3) . . ?
C7 C2 P1 124.9(4) . . ?
C7 C2 C3 121.9(4) . . ?
C2 C3 B1 116.6(3) . . ?
C4 C3 C2 115.7(4) . . ?
C4 C3 B1 127.6(4) . . ?
C3 C4 H4 118.5 . . ?
C5 C4 C3 122.9(5) . . ?
C5 C4 H4 118.5 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.9(5) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.8(5) . . ?
C7 C6 H6 120.1 . . ?
C2 C7 H7 120.1 . . ?
C6 C7 C2 119.8(5) . . ?
C6 C7 H7 120.1 . . ?
P1 C11 H11 107.0 . . ?
C12 C11 P1 115.5(3) . . ?
C12 C11 H11 107.0 . . ?
C13 C11 P1 109.4(3) . . ?
C13 C11 H11 107.0 . . ?
C13 C11 C12 110.6(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C22 C21 H21 106.9 . . ?
C22 C21 B1 112.5(3) . . ?
C26 C21 H21 106.9 . . ?
C26 C21 C22 107.8(3) . . ?
C26 C21 B1 115.3(3) . . ?
B1 C21 H21 106.9 . . ?
C21 C22 H22A 108.8 . . ?
C21 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 C21 113.9(4) . . ?
C23 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
C22 C23 H23A 109.1 . . ?
C22 C23 H23B 109.1 . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 C22 112.4(4) . . ?
C24 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 C23 111.0(4) . . ?
C25 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 C26 110.6(4) . . ?
H25A C25 H25B 108.1 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C21 C26 H26A 108.8 . . ?
C21 C26 H26B 108.8 . . ?
C25 C26 C21 113.9(4) . . ?
C25 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C32 C31 H31 106.3 . . ?
C32 C31 C36 108.4(3) . . ?
C32 C31 B1 114.4(3) . . ?
C36 C31 H31 106.3 . . ?
C36 C31 B1 114.6(3) . . ?
B1 C31 H31 106.3 . . ?
C31 C32 H32A 109.0 . . ?
C31 C32 H32B 109.0 . . ?
C31 C32 C33 113.0(4) . . ?
H32A C32 H32B 107.8 . . ?
C33 C32 H32A 109.0 . . ?
C33 C32 H32B 109.0 . . ?
C32 C33 H33A 109.2 . . ?
C32 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 C32 111.9(4) . . ?
C34 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
C33 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
C33 C34 C35 111.3(4) . . ?
H34A C34 H34B 108.0 . . ?
C35 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
C34 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
H35A C35 H35B 107.9 . . ?
C36 C35 C34 111.8(4) . . ?
C36 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
C31 C36 H36A 108.9 . . ?
C31 C36 H36B 108.9 . . ?
C35 C36 C31 113.4(4) . . ?
C35 C36 H36A 108.9 . . ?
C35 C36 H36B 108.9 . . ?
H36A C36 H36B 107.7 . . ?
O1 C41 H41A 110.0 . . ?
O1 C41 H41B 110.0 . . ?
H41A C41 H41B 108.4 . . ?
C42 C41 O1 108.4(5) . . ?
C42 C41 H41A 110.0 . . ?
C42 C41 H41B 110.0 . . ?
C41 C42 H42A 109.6 . . ?
C41 C42 H42B 109.6 . . ?
C41 C42 C43 110.1(6) . . ?
H42A C42 H42B 108.1 . . ?
C43 C42 H42A 109.6 . . ?
C43 C42 H42B 109.6 . . ?
C42 C43 H43A 110.5 . . ?
C42 C43 H43B 110.5 . . ?
C42 C43 C44 106.2(6) . . ?
H43A C43 H43B 108.7 . . ?
C44 C43 H43A 110.5 . . ?
C44 C43 H43B 110.5 . . ?
O1 C44 C43 105.6(5) . . ?
O1 C44 H44A 110.6 . . ?
O1 C44 H44B 110.6 . . ?
C43 C44 H44A 110.6 . . ?
C43 C44 H44B 110.6 . . ?
H44A C44 H44B 108.7 . . ?
O2 C45 H45A 110.5 . . ?
O2 C45 H45B 110.5 . . ?
O2 C45 C46 106(3) . . ?
H45A C45 H45B 108.7 . . ?
C46 C45 H45A 110.5 . . ?
C46 C45 H45B 110.5 . . ?
C45 C46 H46A 112.9 . . ?
C45 C46 H46B 112.9 . . ?
C45 C46 C47 94(3) . . ?
H46A C46 H46B 110.3 . . ?
C47 C46 H46A 112.9 . . ?
C47 C46 H46B 112.9 . . ?
C46 C47 H47A 111.4 . . ?
C46 C47 H47B 111.4 . . ?
H47A C47 H47B 109.3 . . ?
C48 C47 C46 102(2) . . ?
C48 C47 H47A 111.4 . . ?
C48 C47 H47B 111.4 . . ?
O2 C48 H48 127.4 . . ?
C47 C48 O2 105(3) . . ?
C47 C48 H48 127.4 . . ?
O2A C45A H45C 109.8 . . ?
O2A C45A H45D 109.8 . . ?
O2A C45A C46A 109.3(11) . . ?
H45C C45A H45D 108.3 . . ?
C46A C45A H45C 109.8 . . ?
C46A C45A H45D 109.8 . . ?
C45A C46A H46C 110.9 . . ?
C45A C46A H46D 110.9 . . ?
C45A C46A C47A 104.3(9) . . ?
H46C C46A H46D 108.9 . . ?
C47A C46A H46C 110.9 . . ?
C47A C46A H46D 110.9 . . ?
C46A C47A H47C 111.0 . . ?
C46A C47A H47D 111.0 . . ?
H47C C47A H47D 109.0 . . ?
C48A C47A C46A 103.9(11) . . ?
C48A C47A H47C 111.0 . . ?
C48A C47A H47D 111.0 . . ?
O2A C48A H48A 124.4 . . ?
C47A C48A O2A 111.1(15) . . ?
C47A C48A H48A 124.4 . . ?
O3 C49 H49A 109.9 . . ?
O3 C49 H49B 109.9 . . ?
O3 C49 C50 109.0(6) . . ?
H49A C49 H49B 108.3 . . ?
C50 C49 H49A 109.9 . . ?
C50 C49 H49B 109.9 . . ?
C49 C50 H50A 110.9 . . ?
C49 C50 H50B 110.9 . . ?
C49 C50 C51 104.5(5) . . ?
H50A C50 H50B 108.9 . . ?
C51 C50 H50A 110.9 . . ?
C51 C50 H50B 110.9 . . ?
C50 C51 H51A 111.1 . . ?
C50 C51 H51B 111.1 . . ?
H51A C51 H51B 109.1 . . ?
C52 C51 C50 103.1(5) . . ?
C52 C51 H51A 111.1 . . ?
C52 C51 H51B 111.1 . . ?
O3 C52 C51 107.5(5) . . ?
O3 C52 H52A 110.2 . . ?
O3 C52 H52B 110.2 . . ?
C51 C52 H52A 110.2 . . ?
C51 C52 H52B 110.2 . . ?
H52A C52 H52B 108.5 . . ?
C3 B1 C1 102.6(3) . . ?
C3 B1 C31 109.7(3) . . ?
C21 B1 C1 111.3(3) . . ?
C21 B1 C3 113.1(3) . . ?
C21 B1 C31 111.2(3) . . ?
C31 B1 C1 108.5(3) . . ?
O1 Li14 P1 113.4(4) . . ?
O2 Li14 P1 110.7(13) . . ?
O2 Li14 O1 111.0(14) . . ?
O2A Li14 P1 114.3(7) . . ?
O2A Li14 O1 101.6(6) . . ?
O3 Li14 P1 109.7(4) . . ?
O3 Li14 O1 103.8(4) . . ?
O3 Li14 O2 108.0(16) . . ?
O3 Li14 O2A 113.4(8) . . ?

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
P1 C1 B1 C3 16.9(4) . . . . ?
P1 C1 B1 C21 138.1(3) . . . . ?
P1 C1 B1 C31 -99.2(3) . . . . ?
P1 C2 C3 C4 -177.8(3) . . . . ?
P1 C2 C3 B1 5.1(5) . . . . ?
P1 C2 C7 C6 178.4(4) . . . . ?
O1 C41 C42 C43 -2.0(11) . . . . ?
O2 C45 C46 C47 -48(4) . . . . ?
O2A C45A C46A C47A 5.1(19) . . . . ?
O3 C49 C50 C51 15.9(10) . . . . ?
C1 P1 C2 C3 5.5(3) . . . . ?
C1 P1 C2 C7 -173.6(4) . . . . ?
C1 P1 C11 C12 50.7(4) . . . . ?
C1 P1 C11 C13 -74.7(4) . . . . ?
C2 P1 C1 B1 -13.7(3) . . . . ?
C2 P1 C11 C12 -48.4(4) . . . . ?
C2 P1 C11 C13 -173.9(4) . . . . ?
C2 C3 C4 C5 -1.3(6) . . . . ?
C2 C3 B1 C1 -14.1(5) . . . . ?
C2 C3 B1 C21 -134.1(4) . . . . ?
C2 C3 B1 C31 101.2(4) . . . . ?
C3 C2 C7 C6 -0.7(7) . . . . ?
C3 C4 C5 C6 0.6(7) . . . . ?
C4 C3 B1 C1 169.3(4) . . . . ?
C4 C3 B1 C21 49.3(6) . . . . ?
C4 C3 B1 C31 -75.5(5) . . . . ?
C4 C5 C6 C7 0.1(8) . . . . ?
C5 C6 C7 C2 0.0(7) . . . . ?
C7 C2 C3 C4 1.4(6) . . . . ?
C7 C2 C3 B1 -175.7(4) . . . . ?
C11 P1 C1 B1 -117.6(3) . . . . ?
C11 P1 C2 C3 113.9(3) . . . . ?
C11 P1 C2 C7 -65.2(4) . . . . ?
C21 C22 C23 C24 53.5(5) . . . . ?
C22 C21 C26 C25 54.2(5) . . . . ?
C22 C21 B1 C1 64.2(4) . . . . ?
C22 C21 B1 C3 179.1(3) . . . . ?
C22 C21 B1 C31 -56.9(4) . . . . ?
C22 C23 C24 C25 -53.9(6) . . . . ?
C23 C24 C25 C26 55.2(5) . . . . ?
C24 C25 C26 C21 -57.6(5) . . . . ?
C26 C21 C22 C23 -51.8(5) . . . . ?
C26 C21 B1 C1 -60.0(5) . . . . ?
C26 C21 B1 C3 54.9(5) . . . . ?
C26 C21 B1 C31 178.9(3) . . . . ?
C31 C32 C33 C34 -55.3(6) . . . . ?
C32 C31 C36 C35 -54.8(5) . . . . ?
C32 C31 B1 C1 59.9(5) . . . . ?
C32 C31 B1 C3 -51.5(4) . . . . ?
C32 C31 B1 C21 -177.4(4) . . . . ?
C32 C33 C34 C35 52.9(6) . . . . ?
C33 C34 C35 C36 -53.0(6) . . . . ?
C34 C35 C36 C31 55.2(5) . . . . ?
C36 C31 C32 C33 54.4(5) . . . . ?
C36 C31 B1 C1 -174.1(3) . . . . ?
C36 C31 B1 C3 74.5(4) . . . . ?
C36 C31 B1 C21 -51.3(5) . . . . ?
C41 O1 C44 C43 -8.6(7) . . . . ?
C41 C42 C43 C44 -3.4(11) . . . . ?
C42 C43 C44 O1 7.3(8) . . . . ?
C44 O1 C41 C42 6.8(9) . . . . ?
C45 O2 C48 C47 -3(5) . . . . ?
C45 C46 C47 C48 45(4) . . . . ?
C46 C47 C48 O2 -26(4) . . . . ?
C48 O2 C45 C46 36(5) . . . . ?
C45A O2A C48A C47A -17(3) . . . . ?
C45A C46A C47A C48A -15(2) . . . . ?
C46A C47A C48A O2A 19(2) . . . . ?
C48A O2A C45A C46A 6(2) . . . . ?
C49 O3 C52 C51 -18.8(8) . . . . ?
C49 C50 C51 C52 -26.3(9) . . . . ?
C50 C51 C52 O3 27.9(8) . . . . ?
C52 O3 C49 C50 1.4(10) . . . . ?
B1 C3 C4 C5 175.3(4) . . . . ?
B1 C21 C22 C23 180.0(4) . . . . ?
B1 C21 C26 C25 -179.2(4) . . . . ?
B1 C31 C32 C33 -176.4(4) . . . . ?
B1 C31 C36 C35 176.1(4) . . . . ?
Li14 P1 C1 B1 120.5(3) . . . . ?
Li14 P1 C2 C3 -121.7(4) . . . . ?
Li14 P1 C2 C7 59.1(5) . . . . ?
Li14 P1 C11 C12 176.8(4) . . . . ?
Li14 P1 C11 C13 51.3(4) . . . . ?
Li14 O1 C41 C42 172.9(7) . . . . ?
Li14 O1 C44 C43 -174.3(5) . . . . ?
Li14 O2 C45 C46 -164(3) . . . . ?
Li14 O2 C48 C47 -161(3) . . . . ?
Li14 O2A C45A C46A -170.9(15) . . . . ?
Li14 O2A C48A C47A 160.1(17) . . . . ?
Li14 O3 C49 C50 -172.3(6) . . . . ?
Li14 O3 C52 C51 154.7(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.71(19)
2 0.29(19)

