# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_jl_a
_database_code_depnum_ccdc_archive 'CCDC 1984246'
loop_
_audit_author_name
_audit_author_address
'Steve Westcott'
;Mount Allison University
Canada
;
_audit_update_record             
;
2020-02-15 deposited with the CCDC.	2020-03-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H39 B O3 P2'
_chemical_formula_weight         628.45

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'
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'

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

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

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

_cell_length_a                   12.1297(6)
_cell_length_b                   12.7797(5)
_cell_length_c                   24.5958(11)
_cell_angle_alpha                100.177(3)
_cell_angle_beta                 90.169(4)
_cell_angle_gamma                111.086(3)
_cell_volume                     3492.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6594
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      25.32

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_F_000             1328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.160
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7099
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52892
_diffrn_reflns_av_unetI/netI     0.0798
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.687
_diffrn_reflns_theta_max         28.291
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17312
_reflns_number_gt                10747
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0792P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17312
_refine_ls_number_parameters     819
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1630
_refine_ls_wR_factor_gt          0.1239
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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
P1 P 0.58442(5) 0.62999(5) 0.42287(3) 0.02455(15) Uani 1 1 d . . . . .
P2 P 0.16133(5) 0.32994(5) 0.43274(3) 0.02311(14) Uani 1 1 d . . . . .
P3 P -0.04890(5) -0.00204(5) 0.10339(3) 0.02136(14) Uani 1 1 d . . . . .
P4 P 0.34928(5) 0.20592(5) 0.02769(3) 0.02305(14) Uani 1 1 d . . . . .
O1 O 0.22803(13) 0.49335(13) 0.36689(6) 0.0215(3) Uani 1 1 d . . . . .
O2 O 0.15826(17) 0.59386(14) 0.31282(7) 0.0335(4) Uani 1 1 d . . . . .
O3 O 0.13987(15) 0.63010(13) 0.40665(7) 0.0271(4) Uani 1 1 d . . . . .
O4 O 0.33203(13) 0.14584(13) 0.13164(6) 0.0213(3) Uani 1 1 d . . . . .
O5 O 0.41504(15) -0.00309(14) 0.11642(6) 0.0276(4) Uani 1 1 d . . . . .
O6 O 0.45422(14) 0.12278(13) 0.19979(6) 0.0257(4) Uani 1 1 d . . . . .
B1 B 0.1749(2) 0.5698(2) 0.36353(11) 0.0241(6) Uani 1 1 d . . . . .
B2 B 0.3989(2) 0.0890(2) 0.14746(11) 0.0208(5) Uani 1 1 d . . . . .
C1 C 0.5529(2) 0.5530(2) 0.35076(10) 0.0301(6) Uani 1 1 d . . . . .
C2 C 0.6138(3) 0.4799(2) 0.33514(14) 0.0514(8) Uani 1 1 d . . . . .
H2A H 0.6678 0.4740 0.3614 0.062 Uiso 1 1 calc R U . . .
C3 C 0.5975(4) 0.4157(3) 0.28227(18) 0.0794(13) Uani 1 1 d . . . . .
H3A H 0.6400 0.3664 0.2725 0.095 Uiso 1 1 calc R U . . .
C4 C 0.5198(4) 0.4232(3) 0.24397(16) 0.0748(13) Uani 1 1 d . . . . .
H4A H 0.5087 0.3791 0.2076 0.090 Uiso 1 1 calc R U . . .
C5 C 0.4581(3) 0.4940(3) 0.25790(13) 0.0569(10) Uani 1 1 d . . . . .
H5A H 0.4042 0.4986 0.2311 0.068 Uiso 1 1 calc R U . . .
C6 C 0.4740(2) 0.5598(2) 0.31126(11) 0.0383(7) Uani 1 1 d . . . . .
H6A H 0.4312 0.6090 0.3206 0.046 Uiso 1 1 calc R U . . .
C7 C 0.6727(2) 0.77741(19) 0.41598(10) 0.0248(5) Uani 1 1 d . . . . .
C8 C 0.7622(2) 0.8406(2) 0.45735(12) 0.0381(7) Uani 1 1 d . . . . .
H8A H 0.7781 0.8054 0.4858 0.046 Uiso 1 1 calc R U . . .
C9 C 0.8286(2) 0.9547(2) 0.45732(14) 0.0480(8) Uani 1 1 d . . . . .
H9A H 0.8893 0.9968 0.4858 0.058 Uiso 1 1 calc R U . . .
C10 C 0.8072(2) 1.0071(2) 0.41662(14) 0.0428(7) Uani 1 1 d . . . . .
H10A H 0.8521 1.0855 0.4172 0.051 Uiso 1 1 calc R U . . .
C11 C 0.7207(3) 0.9457(2) 0.37494(13) 0.0422(7) Uani 1 1 d . . . . .
H11A H 0.7062 0.9815 0.3464 0.051 Uiso 1 1 calc R U . . .
C12 C 0.6541(2) 0.8313(2) 0.37447(11) 0.0364(6) Uani 1 1 d . . . . .
H12A H 0.5949 0.7894 0.3453 0.044 Uiso 1 1 calc R U . . .
C13 C 0.43972(19) 0.64625(19) 0.44045(9) 0.0218(5) Uani 1 1 d . . . . .
H13A H 0.4085 0.6695 0.4088 0.026 Uiso 1 1 calc R U . . .
C14 C 0.45880(19) 0.73815(19) 0.49176(9) 0.0227(5) Uani 1 1 d . . . . .
C15 C 0.5178(2) 0.7392(3) 0.54045(11) 0.0398(7) Uani 1 1 d . . . . .
H15A H 0.5474 0.6803 0.5424 0.048 Uiso 1 1 calc R U . . .
C16 C 0.5340(3) 0.8252(3) 0.58635(12) 0.0469(8) Uani 1 1 d . . . . .
H16A H 0.5756 0.8255 0.6192 0.056 Uiso 1 1 calc R U . . .
C17 C 0.4901(3) 0.9103(2) 0.58458(12) 0.0398(7) Uani 1 1 d . . . . .
H17A H 0.5016 0.9693 0.6159 0.048 Uiso 1 1 calc R U . . .
C18 C 0.4294(3) 0.9086(2) 0.53695(11) 0.0377(7) Uani 1 1 d . . . . .
H18A H 0.3973 0.9659 0.5356 0.045 Uiso 1 1 calc R U . . .
C19 C 0.4150(2) 0.8237(2) 0.49097(10) 0.0288(6) Uani 1 1 d . . . . .
H19A H 0.3740 0.8243 0.4581 0.035 Uiso 1 1 calc R U . . .
C20 C 0.35197(19) 0.53327(18) 0.44907(9) 0.0206(5) Uani 1 1 d . . . . .
H20A H 0.3673 0.5069 0.4810 0.025 Uiso 1 1 calc R U . . .
C21 C 0.25540(19) 0.46657(18) 0.41683(9) 0.0208(5) Uani 1 1 d . . . . .
C22 C 0.0134(2) 0.32402(18) 0.41129(10) 0.0218(5) Uani 1 1 d . . . . .
C23 C -0.0356(2) 0.2880(2) 0.35692(11) 0.0300(6) Uani 1 1 d . . . . .
H23A H 0.0098 0.2686 0.3282 0.036 Uiso 1 1 calc R U . . .
C24 C -0.1497(2) 0.2803(2) 0.34432(13) 0.0423(7) Uani 1 1 d . . . . .
H24A H -0.1822 0.2558 0.3070 0.051 Uiso 1 1 calc R U . . .
C25 C -0.2163(2) 0.3079(2) 0.38556(16) 0.0486(8) Uani 1 1 d . . . . .
H25A H -0.2953 0.3010 0.3768 0.058 Uiso 1 1 calc R U . . .
C26 C -0.1688(3) 0.3455(2) 0.43947(15) 0.0488(8) Uani 1 1 d . . . . .
H26A H -0.2143 0.3662 0.4678 0.059 Uiso 1 1 calc R U . . .
C27 C -0.0545(2) 0.3534(2) 0.45241(11) 0.0321(6) Uani 1 1 d . . . . .
H27A H -0.0223 0.3791 0.4897 0.038 Uiso 1 1 calc R U . . .
C28 C 0.1852(2) 0.23077(19) 0.37474(10) 0.0235(5) Uani 1 1 d . . . . .
C29 C 0.2738(2) 0.2616(2) 0.33839(10) 0.0278(5) Uani 1 1 d . . . . .
H29A H 0.3257 0.3392 0.3427 0.033 Uiso 1 1 calc R U . . .
C30 C 0.2877(2) 0.1809(2) 0.29602(11) 0.0344(6) Uani 1 1 d . . . . .
H30A H 0.3493 0.2032 0.2718 0.041 Uiso 1 1 calc R U . . .
C31 C 0.2117(3) 0.0678(2) 0.28897(12) 0.0392(7) Uani 1 1 d . . . . .
H31A H 0.2201 0.0124 0.2597 0.047 Uiso 1 1 calc R U . . .
C32 C 0.1238(3) 0.0362(2) 0.32485(13) 0.0436(7) Uani 1 1 d . . . . .
H32A H 0.0713 -0.0411 0.3200 0.052 Uiso 1 1 calc R U . . .
C33 C 0.1115(2) 0.1158(2) 0.36764(12) 0.0358(6) Uani 1 1 d . . . . .
H33A H 0.0520 0.0922 0.3927 0.043 Uiso 1 1 calc R U . . .
C34 C 0.1298(3) 0.6970(2) 0.32413(11) 0.0357(6) Uani 1 1 d . . . . .
C35 C 0.2462(3) 0.7972(2) 0.32662(13) 0.0470(8) Uani 1 1 d . . . . .
H35A H 0.2847 0.7878 0.2921 0.070 Uiso 1 1 calc R U . . .
H35B H 0.2982 0.7999 0.3579 0.070 Uiso 1 1 calc R U . . .
H35C H 0.2310 0.8684 0.3315 0.070 Uiso 1 1 calc R U . . .
C36 C 0.0460(3) 0.6912(3) 0.27689(13) 0.0590(10) Uani 1 1 d . . . . .
H36A H 0.0871 0.6946 0.2426 0.088 Uiso 1 1 calc R U . . .
H36B H 0.0193 0.7558 0.2852 0.088 Uiso 1 1 calc R U . . .
H36C H -0.0227 0.6194 0.2723 0.088 Uiso 1 1 calc R U . . .
C37 C 0.0758(2) 0.6900(2) 0.38160(11) 0.0324(6) Uani 1 1 d . . . . .
C38 C -0.0548(3) 0.6154(3) 0.37739(15) 0.0523(8) Uani 1 1 d . . . . .
H38A H -0.0796 0.6029 0.4143 0.079 Uiso 1 1 calc R U . . .
H38B H -0.0676 0.5417 0.3532 0.079 Uiso 1 1 calc R U . . .
H38C H -0.1013 0.6533 0.3619 0.079 Uiso 1 1 calc R U . . .
C39 C 0.0981(3) 0.8038(2) 0.41950(12) 0.0439(7) Uani 1 1 d . . . . .
H39A H 0.0654 0.7908 0.4552 0.066 Uiso 1 1 calc R U . . .
H39B H 0.0597 0.8470 0.4025 0.066 Uiso 1 1 calc R U . . .
H39C H 0.1835 0.8474 0.4253 0.066 Uiso 1 1 calc R U . . .
C40 C -0.13115(19) -0.0965(2) 0.14961(10) 0.0251(5) Uani 1 1 d . . . . .
C41 C -0.2104(2) -0.2054(2) 0.12449(12) 0.0326(6) Uani 1 1 d . . . . .
H41A H -0.2210 -0.2256 0.0852 0.039 Uiso 1 1 calc R U . . .
C42 C -0.2734(2) -0.2837(2) 0.15606(14) 0.0435(7) Uani 1 1 d . . . . .
H42A H -0.3260 -0.3572 0.1383 0.052 Uiso 1 1 calc R U . . .
C43 C -0.2602(3) -0.2558(3) 0.21292(14) 0.0496(8) Uani 1 1 d . . . . .
H43A H -0.3037 -0.3097 0.2345 0.060 Uiso 1 1 calc R U . . .
C44 C -0.1832(3) -0.1487(3) 0.23854(13) 0.0522(8) Uani 1 1 d . . . . .
H44A H -0.1738 -0.1291 0.2778 0.063 Uiso 1 1 calc R U . . .
C45 C -0.1196(2) -0.0697(2) 0.20720(11) 0.0380(7) Uani 1 1 d . . . . .
H45A H -0.0674 0.0037 0.2253 0.046 Uiso 1 1 calc R U . . .
C46 C -0.00383(19) 0.13995(19) 0.14769(9) 0.0218(5) Uani 1 1 d . . . . .
C47 C 0.0871(2) 0.1863(2) 0.19005(10) 0.0256(5) Uani 1 1 d . . . . .
H47A H 0.1347 0.1442 0.1967 0.031 Uiso 1 1 calc R U . . .
C48 C 0.1086(2) 0.2933(2) 0.22247(10) 0.0305(6) Uani 1 1 d . . . . .
H48A H 0.1710 0.3240 0.2509 0.037 Uiso 1 1 calc R U . . .
C49 C 0.0401(2) 0.3552(2) 0.21364(11) 0.0351(6) Uani 1 1 d . . . . .
H49A H 0.0543 0.4278 0.2363 0.042 Uiso 1 1 calc R U . . .
C50 C -0.0494(2) 0.3111(2) 0.17166(12) 0.0371(6) Uani 1 1 d . . . . .
H50A H -0.0968 0.3535 0.1654 0.045 Uiso 1 1 calc R U . . .
C51 C -0.0702(2) 0.2050(2) 0.13864(11) 0.0294(6) Uani 1 1 d . . . . .
H51A H -0.1308 0.1763 0.1094 0.035 Uiso 1 1 calc R U . . .
C52 C 0.09213(18) -0.03392(18) 0.10129(9) 0.0207(5) Uani 1 1 d . . . . .
H52A H 0.1321 -0.0132 0.1394 0.025 Uiso 1 1 calc R U . . .
C53 C 0.05446(19) -0.16152(19) 0.08012(10) 0.0245(5) Uani 1 1 d . . . . .
C54 C 0.0553(2) -0.2328(2) 0.11637(12) 0.0352(6) Uani 1 1 d . . . . .
H54A H 0.0868 -0.2008 0.1535 0.042 Uiso 1 1 calc R U . . .
C55 C 0.0104(3) -0.3509(2) 0.09889(15) 0.0483(8) Uani 1 1 d . . . . .
H55A H 0.0121 -0.3991 0.1240 0.058 Uiso 1 1 calc R U . . .
C56 C -0.0366(3) -0.3981(2) 0.04522(16) 0.0512(9) Uani 1 1 d . . . . .
H56A H -0.0685 -0.4787 0.0335 0.061 Uiso 1 1 calc R U . . .
C57 C -0.0372(2) -0.3281(2) 0.00837(13) 0.0418(7) Uani 1 1 d . . . . .
H57A H -0.0688 -0.3608 -0.0287 0.050 Uiso 1 1 calc R U . . .
C58 C 0.0081(2) -0.2105(2) 0.02550(11) 0.0296(6) Uani 1 1 d . . . . .
H58A H 0.0076 -0.1628 0.0000 0.036 Uiso 1 1 calc R U . . .
C59 C 0.17069(19) 0.03757(18) 0.06420(9) 0.0198(5) Uani 1 1 d . . . . .
H59A H 0.1412 0.0235 0.0267 0.024 Uiso 1 1 calc R U . . .
C60 C 0.27728(19) 0.11852(18) 0.07812(9) 0.0198(5) Uani 1 1 d . . . . .
C61 C 0.32904(19) 0.3408(2) 0.05477(10) 0.0250(5) Uani 1 1 d . . . . .
C62 C 0.3575(2) 0.4217(2) 0.02057(11) 0.0323(6) Uani 1 1 d . . . . .
H62A H 0.3887 0.4063 -0.0140 0.039 Uiso 1 1 calc R U . . .
C63 C 0.3407(2) 0.5236(2) 0.03646(13) 0.0396(7) Uani 1 1 d . . . . .
H63A H 0.3623 0.5785 0.0131 0.048 Uiso 1 1 calc R U . . .
C64 C 0.2932(2) 0.5468(2) 0.08581(13) 0.0416(7) Uani 1 1 d . . . . .
H64A H 0.2805 0.6166 0.0962 0.050 Uiso 1 1 calc R U . . .
C65 C 0.2640(3) 0.4674(2) 0.12015(13) 0.0410(7) Uani 1 1 d . . . . .
H65A H 0.2311 0.4827 0.1543 0.049 Uiso 1 1 calc R U . . .
C66 C 0.2825(2) 0.3655(2) 0.10490(11) 0.0337(6) Uani 1 1 d . . . . .
H66A H 0.2631 0.3120 0.1290 0.040 Uiso 1 1 calc R U . . .
C67 C 0.5074(2) 0.2432(2) 0.04667(10) 0.0236(5) Uani 1 1 d . . . . .
C68 C 0.5643(2) 0.1765(2) 0.01723(11) 0.0306(6) Uani 1 1 d . . . . .
H68A H 0.5188 0.1091 -0.0082 0.037 Uiso 1 1 calc R U . . .
C69 C 0.6855(2) 0.2060(2) 0.02417(12) 0.0371(6) Uani 1 1 d . . . . .
H69A H 0.7224 0.1590 0.0037 0.044 Uiso 1 1 calc R U . . .
C70 C 0.7526(2) 0.3033(2) 0.06065(12) 0.0360(6) Uani 1 1 d . . . . .
H70A H 0.8362 0.3249 0.0645 0.043 Uiso 1 1 calc R U . . .
C71 C 0.6984(2) 0.3698(2) 0.09180(11) 0.0353(6) Uani 1 1 d . . . . .
H71A H 0.7444 0.4356 0.1180 0.042 Uiso 1 1 calc R U . . .
C72 C 0.5761(2) 0.3398(2) 0.08468(10) 0.0287(5) Uani 1 1 d . . . . .
H72A H 0.5392 0.3857 0.1060 0.034 Uiso 1 1 calc R U . . .
C73 C 0.4706(2) -0.0479(2) 0.15483(11) 0.0349(6) Uani 1 1 d . . . . .
C74 C 0.3668(3) -0.1418(2) 0.17523(14) 0.0491(8) Uani 1 1 d . . . . .
H74A H 0.3171 -0.1952 0.1432 0.074 Uiso 1 1 calc R U . . .
H74B H 0.3193 -0.1063 0.1983 0.074 Uiso 1 1 calc R U . . .
H74C H 0.3986 -0.1831 0.1970 0.074 Uiso 1 1 calc R U . . .
C75 C 0.5519(3) -0.1004(3) 0.12583(13) 0.0606(10) Uani 1 1 d . . . . .
H75A H 0.6091 -0.0448 0.1071 0.091 Uiso 1 1 calc R U . . .
H75B H 0.5055 -0.1681 0.0984 0.091 Uiso 1 1 calc R U . . .
H75C H 0.5942 -0.1227 0.1529 0.091 Uiso 1 1 calc R U . . .
C76 C 0.5294(2) 0.0564(2) 0.20152(10) 0.0295(6) Uani 1 1 d . . . . .
C77 C 0.6524(2) 0.1329(3) 0.18765(13) 0.0478(8) Uani 1 1 d . . . . .
H77A H 0.6772 0.2074 0.2126 0.072 Uiso 1 1 calc R U . . .
H77B H 0.6486 0.1432 0.1492 0.072 Uiso 1 1 calc R U . . .
H77C H 0.7097 0.0967 0.1923 0.072 Uiso 1 1 calc R U . . .
C78 C 0.5360(3) 0.0331(3) 0.25895(11) 0.0455(7) Uani 1 1 d . . . . .
H78A H 0.4559 -0.0072 0.2693 0.068 Uiso 1 1 calc R U . . .
H78B H 0.5726 0.1055 0.2851 0.068 Uiso 1 1 calc R U . . .
H78C H 0.5837 -0.0143 0.2599 0.068 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 1.835(3) . ?
P1 C7 1.840(2) . ?
P1 C13 1.883(2) . ?
P2 C21 1.821(2) . ?
P2 C28 1.831(2) . ?
P2 C22 1.840(2) . ?
P3 C46 1.834(2) . ?
P3 C40 1.836(2) . ?
P3 C52 1.895(2) . ?
P4 C60 1.828(2) . ?
P4 C61 1.837(3) . ?
P4 C67 1.839(2) . ?
O1 B1 1.363(3) . ?
O1 C21 1.401(3) . ?
O2 B1 1.367(3) . ?
O2 C34 1.461(3) . ?
O3 B1 1.359(3) . ?
O3 C37 1.470(3) . ?
O4 B2 1.363(3) . ?
O4 C60 1.401(3) . ?
O5 B2 1.362(3) . ?
O5 C73 1.464(3) . ?
O6 B2 1.372(3) . ?
O6 C76 1.456(3) . ?
C1 C2 1.393(4) . ?
C1 C6 1.396(4) . ?
C2 C3 1.381(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.369(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.370(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.399(4) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C12 1.388(3) . ?
C7 C8 1.393(3) . ?
C8 C9 1.389(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.370(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.373(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.391(4) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C20 1.505(3) . ?
C13 C14 1.518(3) . ?
C13 H13A 1.0000 . ?
C14 C19 1.379(3) . ?
C14 C15 1.389(3) . ?
C15 C16 1.388(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.379(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.374(4) . ?
C17 H17A 0.9500 . ?
C18 C19 1.385(3) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 C21 1.328(3) . ?
C20 H20A 0.9500 . ?
C22 C23 1.391(3) . ?
C22 C27 1.392(3) . ?
C23 C24 1.382(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.375(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.376(5) . ?
C25 H25A 0.9500 . ?
C26 C27 1.385(4) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C28 C29 1.392(3) . ?
C28 C33 1.397(3) . ?
C29 C30 1.387(3) . ?
C29 H29A 0.9500 . ?
C30 C31 1.386(4) . ?
C30 H30A 0.9500 . ?
C31 C32 1.378(4) . ?
C31 H31A 0.9500 . ?
C32 C33 1.377(4) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 C36 1.516(4) . ?
C34 C35 1.519(4) . ?
C34 C37 1.563(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C39 1.515(4) . ?
C37 C38 1.519(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C45 1.391(4) . ?
C40 C41 1.405(3) . ?
C41 C42 1.384(4) . ?
C41 H41A 0.9500 . ?
C42 C43 1.375(4) . ?
C42 H42A 0.9500 . ?
C43 C44 1.384(4) . ?
C43 H43A 0.9500 . ?
C44 C45 1.388(4) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
C46 C51 1.391(3) . ?
C46 C47 1.400(3) . ?
C47 C48 1.389(3) . ?
C47 H47A 0.9500 . ?
C48 C49 1.377(4) . ?
C48 H48A 0.9500 . ?
C49 C50 1.382(4) . ?
C49 H49A 0.9500 . ?
C50 C51 1.387(4) . ?
C50 H50A 0.9500 . ?
C51 H51A 0.9500 . ?
C52 C59 1.499(3) . ?
C52 C53 1.517(3) . ?
C52 H52A 1.0000 . ?
C53 C54 1.385(3) . ?
C53 C58 1.399(3) . ?
C54 C55 1.392(4) . ?
C54 H54A 0.9500 . ?
C55 C56 1.377(5) . ?
C55 H55A 0.9500 . ?
C56 C57 1.383(4) . ?
C56 H56A 0.9500 . ?
C57 C58 1.385(3) . ?
C57 H57A 0.9500 . ?
C58 H58A 0.9500 . ?
C59 C60 1.330(3) . ?
C59 H59A 0.9500 . ?
C61 C66 1.391(4) . ?
C61 C62 1.395(3) . ?
C62 C63 1.380(4) . ?
C62 H62A 0.9500 . ?
C63 C64 1.376(4) . ?
C63 H63A 0.9500 . ?
C64 C65 1.383(4) . ?
C64 H64A 0.9500 . ?
C65 C66 1.388(4) . ?
C65 H65A 0.9500 . ?
C66 H66A 0.9500 . ?
C67 C68 1.391(3) . ?
C67 C72 1.392(3) . ?
C68 C69 1.381(4) . ?
C68 H68A 0.9500 . ?
C69 C70 1.374(4) . ?
C69 H69A 0.9500 . ?
C70 C71 1.384(4) . ?
C70 H70A 0.9500 . ?
C71 C72 1.394(3) . ?
C71 H71A 0.9500 . ?
C72 H72A 0.9500 . ?
C73 C75 1.497(4) . ?
C73 C76 1.541(4) . ?
C73 C74 1.551(4) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C78 1.502(4) . ?
C76 C77 1.539(4) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 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 C7 102.97(11) . . ?
C1 P1 C13 102.71(11) . . ?
C7 P1 C13 99.82(10) . . ?
C21 P2 C28 100.87(10) . . ?
C21 P2 C22 101.33(10) . . ?
C28 P2 C22 100.69(10) . . ?
C46 P3 C40 102.69(11) . . ?
C46 P3 C52 103.44(10) . . ?
C40 P3 C52 100.12(10) . . ?
C60 P4 C61 101.78(11) . . ?
C60 P4 C67 102.47(10) . . ?
C61 P4 C67 101.75(11) . . ?
B1 O1 C21 123.72(19) . . ?
B1 O2 C34 105.57(19) . . ?
B1 O3 C37 105.71(19) . . ?
B2 O4 C60 121.94(18) . . ?
B2 O5 C73 105.46(18) . . ?
B2 O6 C76 105.96(18) . . ?
O3 B1 O1 126.3(2) . . ?
O3 B1 O2 115.0(2) . . ?
O1 B1 O2 118.6(2) . . ?
O5 B2 O4 126.1(2) . . ?
O5 B2 O6 114.6(2) . . ?
O4 B2 O6 119.2(2) . . ?
C2 C1 C6 118.0(3) . . ?
C2 C1 P1 115.4(2) . . ?
C6 C1 P1 126.6(2) . . ?
C3 C2 C1 121.5(4) . . ?
C3 C2 H2A 119.3 . . ?
C1 C2 H2A 119.3 . . ?
C4 C3 C2 119.9(4) . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C3 C4 C5 120.3(3) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
C4 C5 C6 120.4(4) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C1 C6 C5 120.0(3) . . ?
C1 C6 H6A 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C12 C7 C8 117.9(2) . . ?
C12 C7 P1 125.42(19) . . ?
C8 C7 P1 116.62(19) . . ?
C9 C8 C7 120.6(3) . . ?
C9 C8 H8A 119.7 . . ?
C7 C8 H8A 119.7 . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 H9A 119.7 . . ?
C8 C9 H9A 119.7 . . ?
C9 C10 C11 119.7(3) . . ?
C9 C10 H10A 120.2 . . ?
C11 C10 H10A 120.2 . . ?
C10 C11 C12 120.1(3) . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C7 C12 C11 121.1(3) . . ?
C7 C12 H12A 119.5 . . ?
C11 C12 H12A 119.5 . . ?
C20 C13 C14 111.10(18) . . ?
C20 C13 P1 109.21(15) . . ?
C14 C13 P1 110.01(15) . . ?
C20 C13 H13A 108.8 . . ?
C14 C13 H13A 108.8 . . ?
P1 C13 H13A 108.8 . . ?
C19 C14 C15 117.9(2) . . ?
C19 C14 C13 119.5(2) . . ?
C15 C14 C13 122.5(2) . . ?
C16 C15 C14 120.7(3) . . ?
C16 C15 H15A 119.7 . . ?
C14 C15 H15A 119.7 . . ?
C17 C16 C15 120.4(3) . . ?
C17 C16 H16A 119.8 . . ?
C15 C16 H16A 119.8 . . ?
C18 C17 C16 119.3(3) . . ?
C18 C17 H17A 120.4 . . ?
C16 C17 H17A 120.4 . . ?
C17 C18 C19 120.1(3) . . ?
C17 C18 H18A 119.9 . . ?
C19 C18 H18A 119.9 . . ?
C14 C19 C18 121.5(2) . . ?
C14 C19 H19A 119.2 . . ?
C18 C19 H19A 119.2 . . ?
C21 C20 C13 127.0(2) . . ?
C21 C20 H20A 116.5 . . ?
C13 C20 H20A 116.5 . . ?
C20 C21 O1 121.5(2) . . ?
C20 C21 P2 120.90(18) . . ?
O1 C21 P2 117.39(15) . . ?
C23 C22 C27 118.4(2) . . ?
C23 C22 P2 123.83(18) . . ?
C27 C22 P2 117.69(19) . . ?
C24 C23 C22 120.6(2) . . ?
C24 C23 H23A 119.7 . . ?
C22 C23 H23A 119.7 . . ?
C25 C24 C23 120.3(3) . . ?
C25 C24 H24A 119.9 . . ?
C23 C24 H24A 119.9 . . ?
C24 C25 C26 120.0(3) . . ?
C24 C25 H25A 120.0 . . ?
C26 C25 H25A 120.0 . . ?
C25 C26 C27 120.0(3) . . ?
C25 C26 H26A 120.0 . . ?
C27 C26 H26A 120.0 . . ?
C26 C27 C22 120.7(3) . . ?
C26 C27 H27A 119.7 . . ?
C22 C27 H27A 119.7 . . ?
C29 C28 C33 117.9(2) . . ?
C29 C28 P2 124.42(18) . . ?
C33 C28 P2 117.60(19) . . ?
C30 C29 C28 121.0(2) . . ?
C30 C29 H29A 119.5 . . ?
C28 C29 H29A 119.5 . . ?
C31 C30 C29 120.0(3) . . ?
C31 C30 H30A 120.0 . . ?
C29 C30 H30A 120.0 . . ?
C32 C31 C30 119.5(3) . . ?
C32 C31 H31A 120.3 . . ?
C30 C31 H31A 120.3 . . ?
C33 C32 C31 120.6(3) . . ?
C33 C32 H32A 119.7 . . ?
C31 C32 H32A 119.7 . . ?
C32 C33 C28 120.9(3) . . ?
C32 C33 H33A 119.5 . . ?
C28 C33 H33A 119.5 . . ?
O2 C34 C36 107.8(2) . . ?
O2 C34 C35 106.4(2) . . ?
C36 C34 C35 111.1(2) . . ?
O2 C34 C37 102.08(19) . . ?
C36 C34 C37 115.4(3) . . ?
C35 C34 C37 113.1(2) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O3 C37 C39 108.2(2) . . ?
O3 C37 C38 106.7(2) . . ?
C39 C37 C38 110.4(2) . . ?
O3 C37 C34 101.9(2) . . ?
C39 C37 C34 115.4(2) . . ?
C38 C37 C34 113.4(2) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C45 C40 C41 117.7(2) . . ?
C45 C40 P3 125.31(19) . . ?
C41 C40 P3 116.96(19) . . ?
C42 C41 C40 121.0(3) . . ?
C42 C41 H41A 119.5 . . ?
C40 C41 H41A 119.5 . . ?
C43 C42 C41 120.5(3) . . ?
C43 C42 H42A 119.8 . . ?
C41 C42 H42A 119.8 . . ?
C42 C43 C44 119.5(3) . . ?
C42 C43 H43A 120.2 . . ?
C44 C43 H43A 120.2 . . ?
C43 C44 C45 120.4(3) . . ?
C43 C44 H44A 119.8 . . ?
C45 C44 H44A 119.8 . . ?
C44 C45 C40 120.9(3) . . ?
C44 C45 H45A 119.5 . . ?
C40 C45 H45A 119.5 . . ?
C51 C46 C47 118.0(2) . . ?
C51 C46 P3 115.60(17) . . ?
C47 C46 P3 126.41(19) . . ?
C48 C47 C46 120.7(2) . . ?
C48 C47 H47A 119.7 . . ?
C46 C47 H47A 119.7 . . ?
C49 C48 C47 120.5(2) . . ?
C49 C48 H48A 119.8 . . ?
C47 C48 H48A 119.8 . . ?
C48 C49 C50 119.6(2) . . ?
C48 C49 H49A 120.2 . . ?
C50 C49 H49A 120.2 . . ?
C49 C50 C51 120.2(3) . . ?
C49 C50 H50A 119.9 . . ?
C51 C50 H50A 119.9 . . ?
C50 C51 C46 121.1(2) . . ?
C50 C51 H51A 119.5 . . ?
C46 C51 H51A 119.5 . . ?
C59 C52 C53 113.84(19) . . ?
C59 C52 P3 106.99(15) . . ?
C53 C52 P3 106.09(14) . . ?
C59 C52 H52A 109.9 . . ?
C53 C52 H52A 109.9 . . ?
P3 C52 H52A 109.9 . . ?
C54 C53 C58 118.7(2) . . ?
C54 C53 C52 119.9(2) . . ?
C58 C53 C52 121.1(2) . . ?
C53 C54 C55 120.7(3) . . ?
C53 C54 H54A 119.7 . . ?
C55 C54 H54A 119.7 . . ?
C56 C55 C54 120.0(3) . . ?
C56 C55 H55A 120.0 . . ?
C54 C55 H55A 120.0 . . ?
C55 C56 C57 120.1(3) . . ?
C55 C56 H56A 120.0 . . ?
C57 C56 H56A 120.0 . . ?
C56 C57 C58 120.1(3) . . ?
C56 C57 H57A 120.0 . . ?
C58 C57 H57A 120.0 . . ?
C57 C58 C53 120.5(3) . . ?
C57 C58 H58A 119.8 . . ?
C53 C58 H58A 119.8 . . ?
C60 C59 C52 127.0(2) . . ?
C60 C59 H59A 116.5 . . ?
C52 C59 H59A 116.5 . . ?
C59 C60 O4 122.23(19) . . ?
C59 C60 P4 118.99(17) . . ?
O4 C60 P4 118.54(15) . . ?
C66 C61 C62 118.2(2) . . ?
C66 C61 P4 125.16(19) . . ?
C62 C61 P4 116.59(19) . . ?
C63 C62 C61 120.7(3) . . ?
C63 C62 H62A 119.6 . . ?
C61 C62 H62A 119.6 . . ?
C64 C63 C62 120.7(2) . . ?
C64 C63 H63A 119.6 . . ?
C62 C63 H63A 119.6 . . ?
C63 C64 C65 119.4(3) . . ?
C63 C64 H64A 120.3 . . ?
C65 C64 H64A 120.3 . . ?
C64 C65 C66 120.2(3) . . ?
C64 C65 H65A 119.9 . . ?
C66 C65 H65A 119.9 . . ?
C65 C66 C61 120.8(2) . . ?
C65 C66 H66A 119.6 . . ?
C61 C66 H66A 119.6 . . ?
C68 C67 C72 117.9(2) . . ?
C68 C67 P4 117.56(18) . . ?
C72 C67 P4 124.23(19) . . ?
C69 C68 C67 121.5(2) . . ?
C69 C68 H68A 119.3 . . ?
C67 C68 H68A 119.3 . . ?
C70 C69 C68 120.0(3) . . ?
C70 C69 H69A 120.0 . . ?
C68 C69 H69A 120.0 . . ?
C69 C70 C71 120.0(2) . . ?
C69 C70 H70A 120.0 . . ?
C71 C70 H70A 120.0 . . ?
C70 C71 C72 119.8(2) . . ?
C70 C71 H71A 120.1 . . ?
C72 C71 H71A 120.1 . . ?
C67 C72 C71 120.8(2) . . ?
C67 C72 H72A 119.6 . . ?
C71 C72 H72A 119.6 . . ?
O5 C73 C75 110.8(2) . . ?
O5 C73 C76 103.16(19) . . ?
C75 C73 C76 116.0(2) . . ?
O5 C73 C74 105.2(2) . . ?
C75 C73 C74 109.3(2) . . ?
C76 C73 C74 111.6(2) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O6 C76 C78 109.2(2) . . ?
O6 C76 C77 105.4(2) . . ?
C78 C76 C77 110.0(2) . . ?
O6 C76 C73 102.72(18) . . ?
C78 C76 C73 116.8(2) . . ?
C77 C76 C73 111.9(2) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?

_refine_diff_density_max         0.554
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.105

####################################################################### 
# 
# 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_rh6
_database_code_depnum_ccdc_archive 'CCDC 1984249'
loop_
_audit_author_name
_audit_author_address
'Steve Westcott'
;Mount Allison University
Canada
;
_audit_update_record             
;
2020-02-15 deposited with the CCDC.	2020-03-06 downloaded from the CCDC.
;
_audit_creation_date             2019-04-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H44 B O3 P2 Rh'
_chemical_formula_sum            'C46 H44 B O3 P2 Rh'
_chemical_formula_weight         820.47
_chemical_absolute_configuration ?
_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'
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'
Rh Rh -1.1178 0.9187 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.3384(5)
_cell_length_b                   17.0645(8)
_cell_length_c                   11.1586(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.508(2)
_cell_angle_gamma                90
_cell_volume                     1967.91(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9382
_cell_measurement_temperature    170.0
_cell_measurement_theta_max      28.780
_cell_measurement_theta_min      2.973
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.825
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0638 before and 0.0580 after correction. The Ratio of minimum to maximum transmission is 0.9071. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.065
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            96896
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.788
_diffrn_reflns_theta_min         2.972
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX3 Photon 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.929
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                9559
_reflns_number_total             10161
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 
;
 Flack x determined using 4377 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.047(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         10161
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0245
_refine_ls_restrained_S_all      1.093
_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)+(0.0159P)²+0.8002P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0481
_refine_ls_wR_factor_ref         0.0498
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C21(H21), C22(H22), C33(H33), C4(H4), C23(H23), C37(H37), C7(H7),
 C30(H30), C31(H31), C19(H19), C28(H28), C25(H25), C29(H29), C35(H35), C34(H34),
  C36(H36), C5(H5), C27(H27), C24(H24), C6(H6), C17(H17), C15(H15), C18(H18),
 C16(H16), C48(H48), C41(H41), C40(H40), C46(H46), C43(H43), C45(H45), C44(H44)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C9(H9A,H9B,H9C), C12(H12A,H12B,H12C), 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
Rh1 Rh 0.52305(2) 0.55469(2) 0.68465(2) 0.01964(5) Uani 1 1 d . . . . .
P2 P 0.32046(6) 0.52639(4) 0.72165(6) 0.01619(12) Uani 1 1 d . . . . .
P1 P 0.43489(6) 0.52666(4) 0.50979(6) 0.01860(13) Uani 1 1 d . . . . .
O1 O 0.16510(14) 0.55043(15) 0.52141(13) 0.0197(3) Uani 1 1 d . . . . .
O3 O 0.16697(19) 0.51750(11) 0.30996(16) 0.0251(4) Uani 1 1 d . . . . .
O2 O 0.00119(19) 0.59071(12) 0.38417(17) 0.0263(4) Uani 1 1 d . . . . .
C32 C 0.2828(3) 0.44246(16) 0.8159(2) 0.0189(5) Uani 1 1 d . . . . .
C2 C 0.2257(2) 0.41377(15) 0.5497(2) 0.0184(5) Uani 1 1 d . . . . .
C3 C 0.3147(3) 0.35361(15) 0.5736(2) 0.0217(5) Uani 1 1 d . . . . .
H3 H 0.401640 0.366212 0.595654 0.026 Uiso 1 1 calc R . . . .
C14 C 0.4973(3) 0.45013(16) 0.4123(2) 0.0256(6) Uani 1 1 d . . . . .
C26 C 0.2116(3) 0.60180(14) 0.7781(2) 0.0192(5) Uani 1 1 d . . . . .
C21 C 0.3693(3) 0.68022(16) 0.4518(3) 0.0283(6) Uani 1 1 d . . . . .
H21 H 0.342871 0.683278 0.532531 0.034 Uiso 1 1 calc R . . . .
C1 C 0.2645(2) 0.49885(14) 0.5611(2) 0.0167(5) Uani 1 1 d . . . . .
C22 C 0.3607(3) 0.74612(17) 0.3784(3) 0.0349(7) Uani 1 1 d . . . . .
H22 H 0.325886 0.793472 0.408662 0.042 Uiso 1 1 calc R . . . .
C33 C 0.3864(3) 0.40081(16) 0.8663(2) 0.0243(5) Uani 1 1 d . . . . .
H33 H 0.472416 0.417810 0.853671 0.029 Uiso 1 1 calc R . . . .
C4 C 0.2771(3) 0.27590(16) 0.5653(3) 0.0291(6) Uani 1 1 d . . . . .
H4 H 0.338694 0.235656 0.581273 0.035 Uiso 1 1 calc R . . . .
C23 C 0.4025(3) 0.74303(19) 0.2620(3) 0.0362(8) Uani 1 1 d . . . . .
H23 H 0.397419 0.788235 0.212444 0.043 Uiso 1 1 calc R . . . .
C37 C 0.1577(3) 0.41650(17) 0.8359(2) 0.0251(6) Uani 1 1 d . . . . .
H37 H 0.086010 0.444591 0.802748 0.030 Uiso 1 1 calc R . . . .
C20 C 0.4161(3) 0.61020(15) 0.4074(2) 0.0214(5) Uani 1 1 d . . . . .
C7 C 0.0982(3) 0.39330(17) 0.5220(2) 0.0248(6) Uani 1 1 d . . . . .
H7 H 0.035297 0.433170 0.508779 0.030 Uiso 1 1 calc R . . . .
C30 C 0.0079(3) 0.6679(2) 0.8016(3) 0.0445(9) Uani 1 1 d . . . . .
H30 H -0.081803 0.672437 0.782209 0.053 Uiso 1 1 calc R . . . .
B1 B 0.1148(2) 0.5523(3) 0.4071(2) 0.0200(5) Uani 1 1 d . . . . .
C31 C 0.0797(3) 0.6079(2) 0.7518(3) 0.0346(7) Uani 1 1 d . . . . .
H31 H 0.038639 0.571017 0.699675 0.042 Uiso 1 1 calc R . . . .
C19 C 0.6252(3) 0.4283(2) 0.4298(3) 0.0387(8) Uani 1 1 d . . . . .
H19 H 0.676999 0.452836 0.490587 0.046 Uiso 1 1 calc R . . . .
C13 C 0.0438(4) 0.6739(2) 0.2173(3) 0.0397(9) Uani 1 1 d . . . . .
H13A H -0.000929 0.716155 0.258978 0.060 Uiso 1 1 calc GR . . . .
H13B H 0.032335 0.680961 0.130473 0.060 Uiso 1 1 calc GR . . . .
H13C H 0.136204 0.675348 0.239025 0.060 Uiso 1 1 calc GR . . . .
C9 C 0.1438(4) 0.5379(2) 0.0968(3) 0.0461(10) Uani 1 1 d . . . . .
H9A H 0.203096 0.582296 0.107687 0.069 Uiso 1 1 calc GR . . . .
H9B H 0.081996 0.549297 0.030965 0.069 Uiso 1 1 calc GR . . . .
H9C H 0.193242 0.490751 0.077684 0.069 Uiso 1 1 calc GR . . . .
C28 C 0.1948(3) 0.71278(18) 0.9106(3) 0.0361(7) Uani 1 1 d . . . . .
H28 H 0.233804 0.747226 0.967855 0.043 Uiso 1 1 calc R . . . .
C8 C 0.0708(3) 0.52458(18) 0.2117(3) 0.0317(6) Uani 1 1 d . . . . .
C25 C 0.4577(3) 0.60760(18) 0.2899(3) 0.0336(7) Uani 1 1 d . . . . .
H25 H 0.490366 0.559994 0.258617 0.040 Uiso 1 1 calc R . . . .
C29 C 0.0664(4) 0.72090(19) 0.8792(3) 0.0391(8) Uani 1 1 d . . . . .
H29 H 0.017731 0.762980 0.910798 0.047 Uiso 1 1 calc R . . . .
C35 C 0.2404(3) 0.30884(18) 0.9529(3) 0.0339(7) Uani 1 1 d . . . . .
H35 H 0.225636 0.262980 0.998856 0.041 Uiso 1 1 calc R . . . .
C34 C 0.3645(3) 0.33432(18) 0.9353(3) 0.0315(6) Uani 1 1 d . . . . .
H34 H 0.435560 0.306485 0.970153 0.038 Uiso 1 1 calc R . . . .
C36 C 0.1371(3) 0.35016(19) 0.9037(3) 0.0319(7) Uani 1 1 d . . . . .
H36 H 0.051215 0.332809 0.916460 0.038 Uiso 1 1 calc R . . . .
C5 C 0.1520(3) 0.25635(18) 0.5343(3) 0.0346(7) Uani 1 1 d . . . . .
H5 H 0.127342 0.202900 0.527198 0.041 Uiso 1 1 calc R . . . .
C12 C -0.1549(4) 0.5909(3) 0.2186(4) 0.0512(10) Uani 1 1 d . . . . .
H12A H -0.192042 0.542999 0.251987 0.077 Uiso 1 1 calc GR . . . .
H12B H -0.164936 0.589936 0.131051 0.077 Uiso 1 1 calc GR . . . .
H12C H -0.199862 0.636655 0.250273 0.077 Uiso 1 1 calc GR . . . .
C27 C 0.2676(3) 0.65421(17) 0.8588(3) 0.0281(7) Uani 1 1 d . . . . .
H27 H 0.357217 0.649979 0.878890 0.034 Uiso 1 1 calc R . . . .
C24 C 0.4518(4) 0.6739(2) 0.2182(3) 0.0418(8) Uani 1 1 d . . . . .
H24 H 0.481862 0.671745 0.138518 0.050 Uiso 1 1 calc R . . . .
C6 C 0.0621(3) 0.31516(19) 0.5135(3) 0.0340(7) Uani 1 1 d . . . . .
H6 H -0.025055 0.301932 0.493280 0.041 Uiso 1 1 calc R . . . .
C17 C 0.6012(5) 0.3335(2) 0.2713(4) 0.0597(12) Uani 1 1 d . . . . .
H17 H 0.636687 0.292988 0.223870 0.072 Uiso 1 1 calc R . . . .
C15 C 0.4216(4) 0.41363(18) 0.3230(3) 0.0362(7) Uani 1 1 d . . . . .
H15 H 0.333952 0.428844 0.309886 0.043 Uiso 1 1 calc R . . . .
C10 C -0.0018(4) 0.4474(2) 0.2065(4) 0.0477(10) Uani 1 1 d . . . . .
H10A H 0.060141 0.404051 0.203858 0.072 Uiso 1 1 calc GR . . . .
H10B H -0.058153 0.446170 0.134520 0.072 Uiso 1 1 calc GR . . . .
H10C H -0.054463 0.442205 0.277858 0.072 Uiso 1 1 calc GR . . . .
C11 C -0.0125(3) 0.59543(18) 0.2535(3) 0.0300(6) Uani 1 1 d . . . . .
C18 C 0.6780(4) 0.3704(2) 0.3584(4) 0.0571(12) Uani 1 1 d . . . . .
H18 H 0.766322 0.356118 0.369020 0.069 Uiso 1 1 calc R . . . .
C16 C 0.4748(5) 0.3552(2) 0.2538(3) 0.0535(11) Uani 1 1 d . . . . .
H16 H 0.423114 0.329996 0.193579 0.064 Uiso 1 1 calc R . . . .
C47 C 0.6801(2) 0.5509(3) 0.8475(3) 0.0351(6) Uani 1 1 d . . . . .
C42 C 0.7421(3) 0.52539(19) 0.7414(3) 0.0346(7) Uani 1 1 d . . . . .
C48 C 0.6306(3) 0.6281(2) 0.8255(3) 0.0334(7) Uani 1 1 d . . . . .
H48 H 0.580971 0.658160 0.879225 0.040 Uiso 1 1 calc R . . . .
C41 C 0.7275(3) 0.5876(2) 0.6545(3) 0.0349(7) Uani 1 1 d . . . . .
H41 H 0.753493 0.585386 0.573505 0.042 Uiso 1 1 calc R . . . .
C40 C 0.6682(3) 0.65216(18) 0.7099(3) 0.0347(7) Uani 1 1 d . . . . .
H40 H 0.655759 0.702701 0.675828 0.042 Uiso 1 1 calc R . . . .
C46 C 0.6771(4) 0.5007(3) 0.9486(4) 0.0534(11) Uani 1 1 d . . . . .
H46 H 0.634626 0.516714 1.019022 0.064 Uiso 1 1 calc R . . . .
C43 C 0.7996(3) 0.4504(2) 0.7388(4) 0.0533(11) Uani 1 1 d . . . . .
H43 H 0.840131 0.431771 0.668836 0.064 Uiso 1 1 calc R . . . .
C45 C 0.7350(5) 0.4304(3) 0.9439(5) 0.0688(15) Uani 1 1 d . . . . .
H45 H 0.734618 0.397474 1.012529 0.083 Uiso 1 1 calc R . . . .
C44 C 0.7952(4) 0.4045(2) 0.8422(6) 0.0709(16) Uani 1 1 d . . . . .
H44 H 0.834483 0.354159 0.842632 0.085 Uiso 1 1 calc R . . . .


_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
Rh1 P2 2.1991(7) . ?
Rh1 P1 2.1847(7) . ?
Rh1 C47 2.406(3) . ?
Rh1 C42 2.388(3) . ?
Rh1 C48 2.277(3) . ?
Rh1 C41 2.221(3) . ?
Rh1 C40 2.253(3) . ?
P2 C32 1.825(3) . ?
P2 C26 1.832(3) . ?
P2 C1 1.927(2) . ?
P1 C14 1.828(3) . ?
P1 C1 1.926(3) . ?
P1 C20 1.834(3) . ?
O1 C1 1.415(3) . ?
O1 B1 1.365(3) . ?
O3 B1 1.360(3) . ?
O3 C8 1.466(3) . ?
O2 B1 1.363(4) . ?
O2 C11 1.464(3) . ?
C32 C33 1.391(4) . ?
C32 C37 1.390(4) . ?
C2 C3 1.400(4) . ?
C2 C1 1.511(3) . ?
C2 C7 1.390(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(4) . ?
C14 C19 1.383(4) . ?
C14 C15 1.397(4) . ?
C26 C31 1.391(4) . ?
C26 C27 1.385(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.392(4) . ?
C21 C20 1.385(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.392(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.371(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(5) . ?
C37 H37 0.9500 . ?
C37 C36 1.381(4) . ?
C20 C25 1.391(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.387(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.388(4) . ?
C30 C29 1.381(5) . ?
C31 H31 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.390(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C11 1.519(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C8 1.522(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.371(5) . ?
C28 C27 1.387(4) . ?
C8 C10 1.516(5) . ?
C8 C11 1.563(4) . ?
C25 H25 0.9500 . ?
C25 C24 1.387(4) . ?
C29 H29 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.374(4) . ?
C35 C36 1.382(5) . ?
C34 H34 0.9500 . ?
C36 H36 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.384(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C11 1.515(5) . ?
C27 H27 0.9500 . ?
C24 H24 0.9500 . ?
C6 H6 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.389(7) . ?
C17 C16 1.368(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C18 H18 0.9500 . ?
C16 H16 0.9500 . ?
C47 C42 1.429(5) . ?
C47 C48 1.433(6) . ?
C47 C46 1.417(5) . ?
C42 C41 1.443(5) . ?
C42 C43 1.412(5) . ?
C48 H48 0.9500 . ?
C48 C40 1.417(5) . ?
C41 H41 0.9500 . ?
C41 C40 1.412(5) . ?
C40 H40 0.9500 . ?
C46 H46 0.9500 . ?
C46 C45 1.343(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.397(7) . ?
C45 H45 0.9500 . ?
C45 C44 1.380(8) . ?
C44 H44 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Rh1 C47 118.66(7) . . ?
P2 Rh1 C42 143.64(8) . . ?
P2 Rh1 C48 116.21(8) . . ?
P2 Rh1 C41 177.20(9) . . ?
P2 Rh1 C40 140.65(9) . . ?
P1 Rh1 P2 75.08(2) . . ?
P1 Rh1 C47 157.84(10) . . ?
P1 Rh1 C42 124.15(9) . . ?
P1 Rh1 C48 157.15(9) . . ?
P1 Rh1 C41 107.23(9) . . ?
P1 Rh1 C40 122.29(9) . . ?
C42 Rh1 C47 34.67(11) . . ?
C48 Rh1 C47 35.50(14) . . ?
C48 Rh1 C42 59.31(11) . . ?
C41 Rh1 C47 59.67(11) . . ?
C41 Rh1 C42 36.25(11) . . ?
C41 Rh1 C48 61.06(12) . . ?
C41 Rh1 C40 36.78(12) . . ?
C40 Rh1 C47 59.41(13) . . ?
C40 Rh1 C42 59.83(11) . . ?
C40 Rh1 C48 36.45(12) . . ?
C32 P2 Rh1 119.95(9) . . ?
C32 P2 C26 102.15(12) . . ?
C32 P2 C1 106.34(11) . . ?
C26 P2 Rh1 120.47(9) . . ?
C26 P2 C1 108.60(11) . . ?
C1 P2 Rh1 98.24(8) . . ?
C14 P1 Rh1 122.85(10) . . ?
C14 P1 C1 109.90(12) . . ?
C14 P1 C20 102.59(12) . . ?
C1 P1 Rh1 98.75(8) . . ?
C20 P1 Rh1 114.90(9) . . ?
C20 P1 C1 107.07(11) . . ?
B1 O1 C1 124.2(2) . . ?
B1 O3 C8 106.6(2) . . ?
B1 O2 C11 105.9(2) . . ?
C33 C32 P2 117.4(2) . . ?
C37 C32 P2 123.8(2) . . ?
C37 C32 C33 118.8(3) . . ?
C3 C2 C1 121.1(2) . . ?
C7 C2 C3 118.2(2) . . ?
C7 C2 C1 120.5(2) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3 119.7 . . ?
C19 C14 P1 117.3(2) . . ?
C19 C14 C15 119.8(3) . . ?
C15 C14 P1 122.9(2) . . ?
C31 C26 P2 126.0(2) . . ?
C27 C26 P2 115.3(2) . . ?
C27 C26 C31 118.7(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.3(3) . . ?
P1 C1 P2 87.78(11) . . ?
O1 C1 P2 109.69(16) . . ?
O1 C1 P1 114.59(17) . . ?
O1 C1 C2 112.5(2) . . ?
C2 C1 P2 112.63(16) . . ?
C2 C1 P1 117.06(17) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.3(3) . . ?
C34 C33 H33 119.8 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 H4 119.6 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.6(3) . . ?
C24 C23 H23 120.2 . . ?
C32 C37 H37 119.8 . . ?
C36 C37 C32 120.5(3) . . ?
C36 C37 H37 119.8 . . ?
C21 C20 P1 118.7(2) . . ?
C21 C20 C25 118.9(3) . . ?
C25 C20 P1 122.1(2) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 C2 120.6(3) . . ?
C6 C7 H7 119.7 . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.3(3) . . ?
O3 B1 O1 125.8(3) . . ?
O3 B1 O2 114.7(2) . . ?
O2 B1 O1 119.5(2) . . ?
C26 C31 H31 119.9 . . ?
C30 C31 C26 120.1(3) . . ?
C30 C31 H31 119.9 . . ?
C14 C19 H19 120.1 . . ?
C14 C19 C18 119.9(4) . . ?
C18 C19 H19 120.1 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
C29 C28 H28 120.0 . . ?
C29 C28 C27 119.9(3) . . ?
C27 C28 H28 120.0 . . ?
O3 C8 C9 107.5(3) . . ?
O3 C8 C10 106.4(3) . . ?
O3 C8 C11 102.1(2) . . ?
C9 C8 C11 115.1(3) . . ?
C10 C8 C9 110.7(3) . . ?
C10 C8 C11 114.0(3) . . ?
C20 C25 H25 119.7 . . ?
C24 C25 C20 120.5(3) . . ?
C24 C25 H25 119.7 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 C30 120.0(3) . . ?
C28 C29 H29 120.0 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.8(3) . . ?
C36 C35 H35 120.1 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.2(3) . . ?
C35 C34 H34 119.9 . . ?
C37 C36 C35 120.5(3) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.4(3) . . ?
C6 C5 H5 120.3 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
C26 C27 C28 120.9(3) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C23 C24 C25 120.2(3) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C7 C6 H6 119.8 . . ?
C5 C6 C7 120.5(3) . . ?
C5 C6 H6 119.8 . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.2(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.7(4) . . ?
C16 C15 H15 120.1 . . ?
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 . . ?
O2 C11 C13 106.6(2) . . ?
O2 C11 C8 102.4(2) . . ?
O2 C11 C12 108.7(3) . . ?
C13 C11 C8 112.7(3) . . ?
C12 C11 C13 110.7(3) . . ?
C12 C11 C8 115.0(3) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 C19 119.9(4) . . ?
C17 C18 H18 120.1 . . ?
C17 C16 C15 120.5(4) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C42 C47 Rh1 71.99(15) . . ?
C42 C47 C48 107.7(3) . . ?
C48 C47 Rh1 67.33(16) . . ?
C46 C47 Rh1 126.1(2) . . ?
C46 C47 C42 119.7(4) . . ?
C46 C47 C48 132.6(4) . . ?
C47 C42 Rh1 73.34(15) . . ?
C47 C42 C41 107.0(3) . . ?
C41 C42 Rh1 65.56(16) . . ?
C43 C42 Rh1 125.5(2) . . ?
C43 C42 C47 119.5(4) . . ?
C43 C42 C41 133.5(4) . . ?
Rh1 C48 H48 118.1 . . ?
C47 C48 Rh1 77.18(17) . . ?
C47 C48 H48 125.8 . . ?
C40 C48 Rh1 70.86(17) . . ?
C40 C48 C47 108.5(3) . . ?
C40 C48 H48 125.8 . . ?
Rh1 C41 H41 115.3 . . ?
C42 C41 Rh1 78.19(17) . . ?
C42 C41 H41 125.7 . . ?
C40 C41 Rh1 72.83(17) . . ?
C40 C41 C42 108.6(3) . . ?
C40 C41 H41 125.7 . . ?
Rh1 C40 H40 122.5 . . ?
C48 C40 Rh1 72.69(17) . . ?
C48 C40 H40 126.1 . . ?
C41 C40 Rh1 70.39(17) . . ?
C41 C40 C48 107.8(3) . . ?
C41 C40 H40 126.1 . . ?
C47 C46 H46 120.4 . . ?
C45 C46 C47 119.3(5) . . ?
C45 C46 H46 120.4 . . ?
C42 C43 H43 121.0 . . ?
C44 C43 C42 117.9(4) . . ?
C44 C43 H43 121.0 . . ?
C46 C45 H45 119.0 . . ?
C46 C45 C44 122.0(4) . . ?
C44 C45 H45 119.0 . . ?
C43 C44 H44 119.2 . . ?
C45 C44 C43 121.6(4) . . ?
C45 C44 H44 119.2 . . ?

_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_jls_a
_database_code_depnum_ccdc_archive 'CCDC 1984248'
loop_
_audit_author_name
_audit_author_address
'Steve Westcott'
;Mount Allison University
Canada
;
_audit_update_record             
;
2020-02-15 deposited with the CCDC.	2020-03-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H29 B O3 P2'
_chemical_formula_weight         594.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'

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

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

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

_cell_length_a                   10.299(4)
_cell_length_b                   10.930(3)
_cell_length_c                   14.818(5)
_cell_angle_alpha                76.664(12)
_cell_angle_beta                 84.069(12)
_cell_angle_gamma                68.725(12)
_cell_volume                     1512.2(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4078
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      24.55

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_F_000             620
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.181
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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            43828
_diffrn_reflns_av_unetI/netI     0.0769
_diffrn_reflns_av_R_equivalents  0.0871
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.413
_diffrn_reflns_theta_max         28.285
_diffrn_reflns_theta_full        25.242
_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             7482
_reflns_number_gt                4906
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0419P)²+0.7124P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7482
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1221
_refine_ls_wR_factor_gt          0.0969
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.000
_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
P1 P 0.56733(6) 0.17548(6) 0.84680(4) 0.02133(14) Uani 1 1 d . . . . .
P2 P 0.33444(6) 0.19259(6) 0.73129(4) 0.02112(14) Uani 1 1 d . . . . .
O1 O 0.44874(14) 0.39489(14) 0.70520(10) 0.0207(3) Uani 1 1 d . . . . .
O2 O 0.33862(15) 0.61758(14) 0.72305(10) 0.0239(3) Uani 1 1 d . . . . .
O3 O 0.20022(15) 0.48563(14) 0.75501(10) 0.0233(3) Uani 1 1 d . . . . .
B1 B 0.3331(3) 0.4903(2) 0.73035(17) 0.0206(5) Uani 1 1 d . . . . .
C1 C 0.7216(2) 0.2236(2) 0.84537(15) 0.0229(5) Uani 1 1 d . . . . .
C2 C 0.8061(2) 0.1601(2) 0.92290(18) 0.0322(6) Uani 1 1 d . . . . .
H2A H 0.7797 0.0997 0.9717 0.039 Uiso 1 1 calc R U . . .
C3 C 0.9288(3) 0.1844(3) 0.9296(2) 0.0408(7) Uani 1 1 d . . . . .
H3A H 0.9835 0.1425 0.9835 0.049 Uiso 1 1 calc R U . . .
C4 C 0.9705(2) 0.2687(3) 0.85843(19) 0.0365(6) Uani 1 1 d . . . . .
H4A H 1.0554 0.2827 0.8620 0.044 Uiso 1 1 calc R U . . .
C5 C 0.8878(3) 0.3332(3) 0.78151(18) 0.0379(6) Uani 1 1 d . . . . .
H5A H 0.9156 0.3924 0.7326 0.045 Uiso 1 1 calc R U . . .
C6 C 0.7635(3) 0.3116(2) 0.77541(17) 0.0315(6) Uani 1 1 d . . . . .
H6A H 0.7068 0.3577 0.7228 0.038 Uiso 1 1 calc R U . . .
C7 C 0.4379(2) 0.2933(2) 0.91038(14) 0.0222(5) Uani 1 1 d . . . . .
C8 C 0.3250(2) 0.2579(2) 0.95309(15) 0.0284(5) Uani 1 1 d . . . . .
H8A H 0.3227 0.1717 0.9535 0.034 Uiso 1 1 calc R U . . .
C9 C 0.2167(3) 0.3471(3) 0.99473(16) 0.0345(6) Uani 1 1 d . . . . .
H9A H 0.1395 0.3229 1.0221 0.041 Uiso 1 1 calc R U . . .
C10 C 0.2212(3) 0.4721(3) 0.99637(17) 0.0352(6) Uani 1 1 d . . . . .
H10A H 0.1466 0.5334 1.0245 0.042 Uiso 1 1 calc R U . . .
C11 C 0.3341(3) 0.5077(2) 0.95710(16) 0.0314(6) Uani 1 1 d . . . . .
H11A H 0.3378 0.5925 0.9595 0.038 Uiso 1 1 calc R U . . .
C12 C 0.4422(2) 0.4187(2) 0.91408(15) 0.0252(5) Uani 1 1 d . . . . .
H12A H 0.5193 0.4433 0.8871 0.030 Uiso 1 1 calc R U . . .
C13 C 0.2527(2) 0.2650(2) 0.61736(15) 0.0223(5) Uani 1 1 d . . . . .
C14 C 0.1487(2) 0.2176(2) 0.60158(18) 0.0313(6) Uani 1 1 d . . . . .
H14A H 0.1283 0.1503 0.6477 0.038 Uiso 1 1 calc R U . . .
C15 C 0.0752(3) 0.2677(3) 0.51952(19) 0.0375(6) Uani 1 1 d . . . . .
H15A H 0.0062 0.2336 0.5099 0.045 Uiso 1 1 calc R U . . .
C16 C 0.1018(3) 0.3665(3) 0.45192(19) 0.0378(6) Uani 1 1 d . . . . .
H16A H 0.0521 0.4000 0.3957 0.045 Uiso 1 1 calc R U . . .
C17 C 0.2015(3) 0.4163(3) 0.46700(17) 0.0342(6) Uani 1 1 d . . . . .
H17A H 0.2193 0.4851 0.4210 0.041 Uiso 1 1 calc R U . . .
C18 C 0.2764(2) 0.3668(2) 0.54871(16) 0.0271(5) Uani 1 1 d . . . . .
H18A H 0.3443 0.4026 0.5579 0.033 Uiso 1 1 calc R U . . .
C19 C 0.4191(2) 0.0150(2) 0.72478(16) 0.0236(5) Uani 1 1 d . . . . .
C20 C 0.4523(2) -0.0315(2) 0.64148(17) 0.0277(5) Uani 1 1 d . . . . .
H20A H 0.4263 0.0300 0.5839 0.033 Uiso 1 1 calc R U . . .
C21 C 0.5227(3) -0.1666(2) 0.64288(19) 0.0346(6) Uani 1 1 d . . . . .
H21A H 0.5441 -0.1974 0.5863 0.041 Uiso 1 1 calc R U . . .
C22 C 0.5621(3) -0.2573(2) 0.7266(2) 0.0378(6) Uani 1 1 d . . . . .
H22A H 0.6127 -0.3494 0.7270 0.045 Uiso 1 1 calc R U . . .
C23 C 0.5274(3) -0.2132(2) 0.80948(19) 0.0370(6) Uani 1 1 d . . . . .
H23A H 0.5531 -0.2753 0.8668 0.044 Uiso 1 1 calc R U . . .
C24 C 0.4551(2) -0.0782(2) 0.80841(17) 0.0299(5) Uani 1 1 d . . . . .
H24A H 0.4297 -0.0488 0.8654 0.036 Uiso 1 1 calc R U . . .
C25 C 0.4932(2) 0.2501(2) 0.72467(15) 0.0194(4) Uani 1 1 d . . . . .
C26 C 0.6040(2) 0.2026(2) 0.65166(15) 0.0207(5) Uani 1 1 d . . . . .
C27 C 0.6893(2) 0.0676(2) 0.66352(16) 0.0258(5) Uani 1 1 d . . . . .
H27A H 0.6813 0.0064 0.7190 0.031 Uiso 1 1 calc R U . . .
C28 C 0.7861(2) 0.0217(2) 0.59490(17) 0.0315(6) Uani 1 1 d . . . . .
H28A H 0.8428 -0.0706 0.6039 0.038 Uiso 1 1 calc R U . . .
C29 C 0.8006(2) 0.1086(3) 0.51415(17) 0.0326(6) Uani 1 1 d . . . . .
H29A H 0.8645 0.0763 0.4667 0.039 Uiso 1 1 calc R U . . .
C30 C 0.7207(2) 0.2438(3) 0.50311(16) 0.0324(6) Uani 1 1 d . . . . .
H30A H 0.7324 0.3050 0.4486 0.039 Uiso 1 1 calc R U . . .
C31 C 0.6237(2) 0.2907(2) 0.57106(15) 0.0249(5) Uani 1 1 d . . . . .
H31A H 0.5701 0.3838 0.5626 0.030 Uiso 1 1 calc R U . . .
C32 C 0.2047(2) 0.6944(2) 0.74822(15) 0.0232(5) Uani 1 1 d . . . . .
C33 C 0.1564(3) 0.8262(2) 0.75666(17) 0.0317(6) Uani 1 1 d . . . . .
H33A H 0.2142 0.8793 0.7438 0.038 Uiso 1 1 calc R U . . .
C34 C 0.0167(3) 0.8774(2) 0.78549(18) 0.0371(6) Uani 1 1 d . . . . .
H34A H -0.0219 0.9679 0.7925 0.045 Uiso 1 1 calc R U . . .
C35 C -0.0665(3) 0.7989(2) 0.80396(17) 0.0366(6) Uani 1 1 d . . . . .
H35A H -0.1607 0.8372 0.8234 0.044 Uiso 1 1 calc R U . . .
C36 C -0.0157(2) 0.6647(2) 0.79479(16) 0.0299(5) Uani 1 1 d . . . . .
H36A H -0.0728 0.6110 0.8070 0.036 Uiso 1 1 calc R U . . .
C37 C 0.1216(2) 0.6156(2) 0.76703(15) 0.0228(5) 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 C7 1.838(2) . ?
P1 C1 1.842(2) . ?
P1 C25 1.917(2) . ?
P2 C19 1.838(2) . ?
P2 C13 1.838(2) . ?
P2 C25 1.940(2) . ?
O1 B1 1.353(3) . ?
O1 C25 1.445(2) . ?
O2 B1 1.392(3) . ?
O2 C32 1.395(3) . ?
O3 B1 1.396(3) . ?
O3 C37 1.399(2) . ?
C1 C6 1.391(3) . ?
C1 C2 1.400(3) . ?
C2 C3 1.400(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.375(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.384(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.398(3) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C12 1.401(3) . ?
C7 C8 1.401(3) . ?
C8 C9 1.387(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.389(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.388(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.395(3) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C18 1.399(3) . ?
C13 C14 1.407(3) . ?
C14 C15 1.390(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.380(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.382(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.393(3) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C24 1.396(3) . ?
C19 C20 1.405(3) . ?
C20 C21 1.386(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.389(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.388(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.388(3) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C26 1.522(3) . ?
C26 C27 1.397(3) . ?
C26 C31 1.399(3) . ?
C27 C28 1.394(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.378(3) . ?
C28 H28A 0.9500 . ?
C29 C30 1.386(3) . ?
C29 H29A 0.9500 . ?
C30 C31 1.391(3) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C32 C33 1.375(3) . ?
C32 C37 1.388(3) . ?
C33 C34 1.402(3) . ?
C33 H33A 0.9500 . ?
C34 C35 1.386(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.401(3) . ?
C35 H35A 0.9500 . ?
C36 C37 1.374(3) . ?
C36 H36A 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
C7 P1 C1 102.05(10) . . ?
C7 P1 C25 99.37(9) . . ?
C1 P1 C25 105.42(10) . . ?
C19 P2 C13 101.41(10) . . ?
C19 P2 C25 101.87(9) . . ?
C13 P2 C25 105.89(10) . . ?
B1 O1 C25 132.31(17) . . ?
B1 O2 C32 104.52(17) . . ?
B1 O3 C37 104.01(16) . . ?
O1 B1 O2 117.6(2) . . ?
O1 B1 O3 129.6(2) . . ?
O2 B1 O3 112.51(18) . . ?
C6 C1 C2 117.8(2) . . ?
C6 C1 P1 127.16(18) . . ?
C2 C1 P1 115.00(18) . . ?
C3 C2 C1 121.0(2) . . ?
C3 C2 H2A 119.5 . . ?
C1 C2 H2A 119.5 . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 . . ?
C3 C4 C5 119.6(2) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 . . ?
C4 C5 C6 120.4(2) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C1 C6 C5 120.9(2) . . ?
C1 C6 H6A 119.5 . . ?
C5 C6 H6A 119.5 . . ?
C12 C7 C8 118.6(2) . . ?
C12 C7 P1 123.67(17) . . ?
C8 C7 P1 117.65(17) . . ?
C9 C8 C7 120.8(2) . . ?
C9 C8 H8A 119.6 . . ?
C7 C8 H8A 119.6 . . ?
C8 C9 C10 119.8(2) . . ?
C8 C9 H9A 120.1 . . ?
C10 C9 H9A 120.1 . . ?
C11 C10 C9 120.3(2) . . ?
C11 C10 H10A 119.8 . . ?
C9 C10 H10A 119.8 . . ?
C10 C11 C12 119.8(2) . . ?
C10 C11 H11A 120.1 . . ?
C12 C11 H11A 120.1 . . ?
C11 C12 C7 120.5(2) . . ?
C11 C12 H12A 119.8 . . ?
C7 C12 H12A 119.8 . . ?
C18 C13 C14 117.5(2) . . ?
C18 C13 P2 127.04(17) . . ?
C14 C13 P2 115.27(18) . . ?
C15 C14 C13 121.1(2) . . ?
C15 C14 H14A 119.5 . . ?
C13 C14 H14A 119.5 . . ?
C16 C15 C14 120.5(2) . . ?
C16 C15 H15A 119.8 . . ?
C14 C15 H15A 119.8 . . ?
C15 C16 C17 119.3(2) . . ?
C15 C16 H16A 120.4 . . ?
C17 C16 H16A 120.4 . . ?
C16 C17 C18 120.9(2) . . ?
C16 C17 H17A 119.5 . . ?
C18 C17 H17A 119.5 . . ?
C17 C18 C13 120.7(2) . . ?
C17 C18 H18A 119.7 . . ?
C13 C18 H18A 119.7 . . ?
C24 C19 C20 118.6(2) . . ?
C24 C19 P2 117.21(17) . . ?
C20 C19 P2 124.20(18) . . ?
C21 C20 C19 120.3(2) . . ?
C21 C20 H20A 119.8 . . ?
C19 C20 H20A 119.8 . . ?
C20 C21 C22 120.3(2) . . ?
C20 C21 H21A 119.8 . . ?
C22 C21 H21A 119.8 . . ?
C23 C22 C21 120.0(2) . . ?
C23 C22 H22A 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C24 C23 C22 119.8(2) . . ?
C24 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?
C23 C24 C19 120.9(2) . . ?
C23 C24 H24A 119.5 . . ?
C19 C24 H24A 119.5 . . ?
O1 C25 C26 106.78(17) . . ?
O1 C25 P1 110.78(13) . . ?
C26 C25 P1 110.69(14) . . ?
O1 C25 P2 110.60(13) . . ?
C26 C25 P2 115.19(14) . . ?
P1 C25 P2 102.83(10) . . ?
C27 C26 C31 117.9(2) . . ?
C27 C26 C25 120.3(2) . . ?
C31 C26 C25 121.82(19) . . ?
C28 C27 C26 120.7(2) . . ?
C28 C27 H27A 119.6 . . ?
C26 C27 H27A 119.6 . . ?
C29 C28 C27 120.8(2) . . ?
C29 C28 H28A 119.6 . . ?
C27 C28 H28A 119.6 . . ?
C28 C29 C30 119.1(2) . . ?
C28 C29 H29A 120.5 . . ?
C30 C29 H29A 120.5 . . ?
C29 C30 C31 120.6(2) . . ?
C29 C30 H30A 119.7 . . ?
C31 C30 H30A 119.7 . . ?
C30 C31 C26 120.8(2) . . ?
C30 C31 H31A 119.6 . . ?
C26 C31 H31A 119.6 . . ?
C33 C32 C37 122.7(2) . . ?
C33 C32 O2 128.0(2) . . ?
C37 C32 O2 109.31(18) . . ?
C32 C33 C34 115.8(2) . . ?
C32 C33 H33A 122.1 . . ?
C34 C33 H33A 122.1 . . ?
C35 C34 C33 121.5(2) . . ?
C35 C34 H34A 119.2 . . ?
C33 C34 H34A 119.2 . . ?
C34 C35 C36 121.9(2) . . ?
C34 C35 H35A 119.0 . . ?
C36 C35 H35A 119.0 . . ?
C37 C36 C35 116.0(2) . . ?
C37 C36 H36A 122.0 . . ?
C35 C36 H36A 122.0 . . ?
C36 C37 C32 122.1(2) . . ?
C36 C37 O3 128.3(2) . . ?
C32 C37 O3 109.59(18) . . ?

_refine_diff_density_max         0.288
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.067

####################################################################### 
# 
# 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_jl_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1984247'
loop_
_audit_author_name
_audit_author_address
'Steve Westcott'
;Mount Allison University
Canada
;
_audit_update_record             
;
2020-02-15 deposited with the CCDC.	2020-03-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H27 O P'
_chemical_formula_weight         374.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.317(3)
_cell_length_b                   11.854(4)
_cell_length_c                   11.878(3)
_cell_angle_alpha                99.213(7)
_cell_angle_beta                 105.491(8)
_cell_angle_gamma                107.793(7)
_cell_volume                     1036.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3740
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      28.43

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_F_000             400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.144
_shelx_estimated_absorpt_T_min   0.990
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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            28397
_diffrn_reflns_av_unetI/netI     0.0717
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.734
_diffrn_reflns_theta_max         28.306
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5148
_reflns_number_gt                3407
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0371P)²+0.3604P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5148
_refine_ls_number_parameters     250
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1077
_refine_ls_wR_factor_gt          0.0931
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.000
_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
P1 P 0.45489(6) 0.69694(5) 0.26364(4) 0.01984(13) Uani 1 1 d . . . . .
O1 O 0.71943(19) 0.91713(13) 0.35513(12) 0.0323(3) Uani 1 1 d . . . . .
C1 C 0.7094(2) 0.81000(17) 0.50688(15) 0.0209(4) Uani 1 1 d . . . . .
C2 C 0.8608(2) 0.90356(18) 0.59205(16) 0.0258(4) Uani 1 1 d . . . . .
H2A H 0.9131 0.9777 0.5723 0.031 Uiso 1 1 calc R U . . .
C3 C 0.9350(3) 0.8888(2) 0.70511(18) 0.0327(5) Uani 1 1 d . . . . .
H3A H 1.0386 0.9524 0.7628 0.039 Uiso 1 1 calc R U . . .
C4 C 0.8582(3) 0.7810(2) 0.73416(18) 0.0348(5) Uani 1 1 d . . . . .
H4A H 0.9093 0.7709 0.8118 0.042 Uiso 1 1 calc R U . . .
C5 C 0.7074(3) 0.6881(2) 0.65056(17) 0.0315(5) Uani 1 1 d . . . . .
H5A H 0.6550 0.6144 0.6709 0.038 Uiso 1 1 calc R U . . .
C6 C 0.6327(3) 0.70239(19) 0.53755(16) 0.0253(4) Uani 1 1 d . . . . .
H6A H 0.5287 0.6386 0.4805 0.030 Uiso 1 1 calc R U . . .
C7 C 0.6382(2) 0.82818(17) 0.38379(16) 0.0219(4) Uani 1 1 d . . . . .
C8 C 0.2431(2) 0.65057(16) 0.29425(15) 0.0187(4) Uani 1 1 d . . . . .
C9 C 0.2009(2) 0.71281(17) 0.38762(15) 0.0206(4) Uani 1 1 d . . . . .
C10 C 0.0387(3) 0.65512(19) 0.40462(17) 0.0256(4) Uani 1 1 d . . . . .
H10A H 0.0114 0.6958 0.4686 0.031 Uiso 1 1 calc R U . . .
C11 C -0.0840(3) 0.54124(18) 0.33232(18) 0.0263(4) Uani 1 1 d . . . . .
C12 C -0.0435(3) 0.48421(18) 0.23757(17) 0.0255(4) Uani 1 1 d . . . . .
H12A H -0.1283 0.4078 0.1847 0.031 Uiso 1 1 calc R U . . .
C13 C 0.1177(2) 0.53595(17) 0.21809(15) 0.0199(4) Uani 1 1 d . . . . .
C14 C 0.3193(3) 0.83849(18) 0.47003(17) 0.0277(4) Uani 1 1 d . . . . .
H14A H 0.2455 0.8788 0.4988 0.042 Uiso 1 1 calc R U . . .
H14B H 0.3828 0.8878 0.4255 0.042 Uiso 1 1 calc R U . . .
H14C H 0.4065 0.8307 0.5394 0.042 Uiso 1 1 calc R U . . .
C15 C -0.2575(3) 0.4815(2) 0.3537(2) 0.0391(5) Uani 1 1 d . . . . .
H15A H -0.2332 0.4865 0.4402 0.059 Uiso 1 1 calc R U . . .
H15B H -0.3127 0.3952 0.3072 0.059 Uiso 1 1 calc R U . . .
H15C H -0.3393 0.5241 0.3278 0.059 Uiso 1 1 calc R U . . .
C16 C 0.1528(3) 0.46727(17) 0.11405(16) 0.0244(4) Uani 1 1 d . . . . .
H16A H 0.0513 0.3895 0.0729 0.037 Uiso 1 1 calc R U . . .
H16B H 0.2623 0.4506 0.1452 0.037 Uiso 1 1 calc R U . . .
H16C H 0.1673 0.5173 0.0566 0.037 Uiso 1 1 calc R U . . .
C17 C 0.4316(2) 0.75793(17) 0.12998(15) 0.0203(4) Uani 1 1 d . . . . .
C18 C 0.5447(3) 0.73907(19) 0.06483(16) 0.0259(4) Uani 1 1 d . . . . .
C19 C 0.5340(3) 0.77683(19) -0.04143(17) 0.0291(5) Uani 1 1 d . . . . .
H19A H 0.6109 0.7643 -0.0845 0.035 Uiso 1 1 calc R U . . .
C20 C 0.4149(3) 0.83192(18) -0.08605(16) 0.0274(5) Uani 1 1 d . . . . .
C21 C 0.3083(3) 0.85236(17) -0.01908(16) 0.0254(4) Uani 1 1 d . . . . .
H21A H 0.2281 0.8920 -0.0475 0.031 Uiso 1 1 calc R U . . .
C22 C 0.3135(2) 0.81737(17) 0.08811(16) 0.0223(4) Uani 1 1 d . . . . .
C23 C 0.6806(3) 0.6807(2) 0.10771(19) 0.0405(6) Uani 1 1 d . . . . .
H23A H 0.7471 0.6776 0.0512 0.061 Uiso 1 1 calc R U . . .
H23B H 0.6183 0.5972 0.1111 0.061 Uiso 1 1 calc R U . . .
H23C H 0.7643 0.7297 0.1885 0.061 Uiso 1 1 calc R U . . .
C24 C 0.3993(3) 0.8673(2) -0.20416(17) 0.0369(5) Uani 1 1 d . . . . .
H24A H 0.3970 0.9504 -0.1938 0.055 Uiso 1 1 calc R U . . .
H24B H 0.2885 0.8093 -0.2670 0.055 Uiso 1 1 calc R U . . .
H24C H 0.5024 0.8651 -0.2283 0.055 Uiso 1 1 calc R U . . .
C25 C 0.1969(3) 0.8498(2) 0.15532(19) 0.0327(5) Uani 1 1 d . . . . .
H25A H 0.1309 0.8944 0.1119 0.049 Uiso 1 1 calc R U . . .
H25B H 0.2721 0.9016 0.2370 0.049 Uiso 1 1 calc R U . . .
H25C H 0.1117 0.7744 0.1608 0.049 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C8 1.8306(19) . ?
P1 C17 1.8356(18) . ?
P1 C7 1.860(2) . ?
O1 C7 1.219(2) . ?
C1 C6 1.394(3) . ?
C1 C2 1.395(3) . ?
C1 C7 1.500(2) . ?
C2 C3 1.383(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.386(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.383(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.381(3) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C8 C13 1.410(3) . ?
C8 C9 1.415(2) . ?
C9 C10 1.398(3) . ?
C9 C14 1.506(3) . ?
C10 C11 1.386(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.391(3) . ?
C11 C15 1.509(3) . ?
C12 C13 1.391(3) . ?
C12 H12A 0.9500 . ?
C13 C16 1.513(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.408(3) . ?
C17 C18 1.413(3) . ?
C18 C19 1.395(3) . ?
C18 C23 1.516(3) . ?
C19 C20 1.384(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.387(3) . ?
C20 C24 1.512(3) . ?
C21 C22 1.395(2) . ?
C21 H21A 0.9500 . ?
C22 C25 1.506(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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
C8 P1 C17 110.68(8) . . ?
C8 P1 C7 113.72(8) . . ?
C17 P1 C7 102.35(9) . . ?
C6 C1 C2 119.27(17) . . ?
C6 C1 C7 122.44(17) . . ?
C2 C1 C7 118.27(16) . . ?
C3 C2 C1 120.22(18) . . ?
C3 C2 H2A 119.9 . . ?
C1 C2 H2A 119.9 . . ?
C2 C3 C4 119.92(19) . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C5 C4 C3 120.25(19) . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 H4A 119.9 . . ?
C6 C5 C4 120.06(19) . . ?
C6 C5 H5A 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C5 C6 C1 120.28(18) . . ?
C5 C6 H6A 119.9 . . ?
C1 C6 H6A 119.9 . . ?
O1 C7 C1 120.91(17) . . ?
O1 C7 P1 118.94(14) . . ?
C1 C7 P1 118.63(13) . . ?
C13 C8 C9 119.35(16) . . ?
C13 C8 P1 113.36(13) . . ?
C9 C8 P1 127.17(14) . . ?
C10 C9 C8 118.37(17) . . ?
C10 C9 C14 117.46(17) . . ?
C8 C9 C14 124.17(17) . . ?
C11 C10 C9 122.90(18) . . ?
C11 C10 H10A 118.6 . . ?
C9 C10 H10A 118.6 . . ?
C10 C11 C12 117.76(18) . . ?
C10 C11 C15 121.41(19) . . ?
C12 C11 C15 120.82(19) . . ?
C11 C12 C13 121.82(18) . . ?
C11 C12 H12A 119.1 . . ?
C13 C12 H12A 119.1 . . ?
C12 C13 C8 119.70(17) . . ?
C12 C13 C16 118.61(17) . . ?
C8 C13 C16 121.68(16) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 119.34(16) . . ?
C22 C17 P1 126.64(14) . . ?
C18 C17 P1 114.01(14) . . ?
C19 C18 C17 119.38(18) . . ?
C19 C18 C23 118.52(17) . . ?
C17 C18 C23 122.09(16) . . ?
C20 C19 C18 122.13(18) . . ?
C20 C19 H19A 118.9 . . ?
C18 C19 H19A 118.9 . . ?
C19 C20 C21 117.54(17) . . ?
C19 C20 C24 121.46(19) . . ?
C21 C20 C24 121.00(19) . . ?
C20 C21 C22 123.01(18) . . ?
C20 C21 H21A 118.5 . . ?
C22 C21 H21A 118.5 . . ?
C21 C22 C17 118.56(17) . . ?
C21 C22 C25 117.87(17) . . ?
C17 C22 C25 123.53(16) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

_refine_diff_density_max         0.290
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.053

