# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_erk9302
_database_code_depnum_ccdc_archive 'CCDC 1960302'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
;Organisch Chemisches Institut WWU University of Muenster
Germany
;
_audit_update_record             
;
2019-10-19 deposited with the CCDC.	2020-06-18 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.1-0'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H52 B F10 Li N P'
_chemical_formula_iupac          ?
_chemical_formula_weight         821.57

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0597(2)
_cell_length_b                   12.1028(3)
_cell_length_c                   16.2479(5)
_cell_angle_alpha                98.0450(10)
_cell_angle_beta                 99.3150(10)
_cell_angle_gamma                111.182(2)
_cell_volume                     2130.75(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5314
_cell_measurement_theta_min      4.08
_cell_measurement_theta_max      28.28
_cell_measurement_temperature    173.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             860

_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      173.(2)

_diffrn_source                   'Mo rotating anode'
_diffrn_source_type              'Mo rotating anode'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Montel mirror'

_diffrn_measurement_device_type  'rotating anode Nonius FR591'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            19240
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_theta_min         4.09
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       16

_refine_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.

The hydrogen at B1 atom was refined freely.

;

_reflns_number_total             7372
_reflns_number_gt                5599
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0730
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1524
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.096
_refine_ls_number_reflns         7372
_refine_ls_number_parameters     574
_refine_ls_number_restraints     115
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+3.9006P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.336
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_computing_data_collection       
;

Collect (Nonius B.V., 1998)
;
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P P1 0.64175(8) 0.09022(8) 0.29514(6) 0.0328(2) Uani d . . . 1.0 . .
C C1 0.4923(3) 0.0180(3) 0.3216(2) 0.0366(8) Uani d . . . 1.0 . .
H H1A 0.4958 -0.0421 0.3564 0.044 Uiso calc U . R 1.0 . .
H H1B 0.4728 0.0802 0.3555 0.044 Uiso calc U . R 1.0 . .
C C2 0.3918(3) -0.0457(3) 0.2385(2) 0.0368(8) Uani d . . . 1.0 . .
H H2A 0.4027 0.0105 0.1989 0.044 Uiso calc U . R 1.0 . .
H H2B 0.3114 -0.0609 0.2524 0.044 Uiso calc U . R 1.0 . .
C C11 0.6212(3) 0.2137(3) 0.2488(2) 0.0336(7) Uani d . . . 1.0 . .
C C12 0.6131(3) 0.2069(3) 0.1610(2) 0.0373(8) Uani d . . . 1.0 . .
C C13 0.6015(3) 0.2998(3) 0.1246(2) 0.0451(9) Uani d . . . 1.0 . .
H H13 0.5954 0.2929 0.0649 0.054 Uiso calc U . R 1.0 . .
C C14 0.5987(3) 0.4026(3) 0.1720(3) 0.0463(9) Uani d . . . 1.0 . .
C C15 0.6064(3) 0.4088(3) 0.2583(3) 0.0456(9) Uani d . . . 1.0 . .
H H15 0.6047 0.4786 0.2921 0.055 Uiso calc U . R 1.0 . .
C C16 0.6168(3) 0.3171(3) 0.2980(2) 0.0385(8) Uani d . . . 1.0 . .
C C17 0.6162(4) 0.0993(3) 0.1028(2) 0.0472(9) Uani d . . . 1.0 . .
H H17A 0.6093 0.112 0.0443 0.071 Uiso calc U . R 1.0 . .
H H17B 0.5479 0.0253 0.1043 0.071 Uiso calc U . R 1.0 . .
H H17C 0.6935 0.0909 0.1222 0.071 Uiso calc U . R 1.0 . .
C C18 0.5872(4) 0.5044(4) 0.1316(3) 0.0672(13) Uani d . . . 1.0 . .
H H18A 0.5055 0.5043 0.1295 0.101 Uiso calc U . R 1.0 . .
H H18B 0.5999 0.4926 0.0734 0.101 Uiso calc U . R 1.0 . .
H H18C 0.6489 0.5823 0.1655 0.101 Uiso calc U . R 1.0 . .
C C19 0.6216(4) 0.3362(3) 0.3923(2) 0.0460(9) Uani d . . . 1.0 . .
H H19A 0.7048 0.3548 0.424 0.069 Uiso calc U . R 1.0 . .
H H19B 0.565 0.2623 0.4047 0.069 Uiso calc U . R 1.0 . .
H H19C 0.5981 0.4039 0.4096 0.069 Uiso calc U . R 1.0 . .
C C21 0.7695(3) 0.1709(3) 0.3900(2) 0.0352(8) Uani d . . . 1.0 . .
C C22 0.8806(3) 0.2420(3) 0.3710(2) 0.0403(8) Uani d . . . 1.0 . .
C C23 0.9812(3) 0.3106(3) 0.4373(3) 0.0462(9) Uani d . . . 1.0 . .
H H23 1.0548 0.3594 0.4239 0.055 Uiso calc U . R 1.0 . .
C C24 0.9791(3) 0.3111(3) 0.5222(3) 0.0481(10) Uani d . . . 1.0 . .
C C25 0.8726(3) 0.2356(3) 0.5395(2) 0.0435(9) Uani d . . . 1.0 . .
H H25 0.8705 0.2314 0.5972 0.052 Uiso calc U . R 1.0 . .
C C26 0.7680(3) 0.1652(3) 0.4758(2) 0.0384(8) Uani d . . . 1.0 . .
C C27 0.8960(3) 0.2471(4) 0.2807(2) 0.0546(11) Uani d . . . 1.0 . .
H H27A 0.8552 0.2965 0.2573 0.082 Uiso calc U . R 1.0 . .
H H27B 0.8595 0.1647 0.2451 0.082 Uiso calc U . R 1.0 . .
H H27C 0.9832 0.2833 0.2812 0.082 Uiso calc U . R 1.0 . .
C C28 1.0888(4) 0.3917(4) 0.5927(3) 0.0685(13) Uani d . . . 1.0 . .
H H28A 1.1037 0.4769 0.5931 0.103 Uiso calc U . R 1.0 . .
H H28B 1.1606 0.3764 0.5831 0.103 Uiso calc U . R 1.0 . .
H H28C 1.0733 0.374 0.6478 0.103 Uiso calc U . R 1.0 . .
C C29 0.6585(3) 0.0894(4) 0.5052(2) 0.0550(11) Uani d . . . 1.0 . .
H H29A 0.6795 0.1002 0.5675 0.082 Uiso calc U . R 1.0 . .
H H29B 0.6335 0.0037 0.4785 0.082 Uiso calc U . R 1.0 . .
H H29C 0.5911 0.1149 0.4888 0.082 Uiso calc U . R 1.0 . .
B B1 0.3889(3) -0.1739(3) 0.1887(2) 0.0337(8) Uani d . . . 1.0 . .
H H1 0.479(3) -0.159(3) 0.1640(18) 0.023(7) Uiso d . . . 1.0 . .
C C31 0.2785(3) -0.2446(3) 0.1027(2) 0.0356(8) Uani d . . . 1.0 . .
F F32 0.1905(2) -0.0976(2) 0.10161(17) 0.0678(7) Uani d . . . 1.0 . .
C C32 0.1908(3) -0.2058(3) 0.0664(2) 0.0452(9) Uani d . . . 1.0 . .
F F33 0.0166(2) -0.2267(3) -0.03543(19) 0.0892(9) Uani d . . . 1.0 . .
C C33 0.0993(4) -0.2704(4) -0.0048(3) 0.0546(11) Uani d . . . 1.0 . .
F F34 0.0024(2) -0.4459(2) -0.11526(16) 0.0794(8) Uani d . . . 1.0 . .
C C34 0.0909(4) -0.3813(4) -0.0452(3) 0.0563(11) Uani d . . . 1.0 . .
F F35 0.1662(2) -0.5353(2) -0.05053(17) 0.0807(8) Uani d . . . 1.0 . .
C C35 0.1739(4) -0.4261(4) -0.0126(3) 0.0526(10) Uani d . . . 1.0 . .
F F36 0.3462(2) -0.4050(2) 0.08614(15) 0.0636(7) Uani d . . . 1.0 . .
C C36 0.2642(3) -0.3573(3) 0.0589(2) 0.0429(9) Uani d . . . 1.0 . .
C C41 0.3798(3) -0.2646(3) 0.2566(2) 0.0382(8) Uani d . . . 1.0 . .
F F42 0.1678(2) -0.3175(2) 0.24255(15) 0.0592(6) Uani d . . . 1.0 . .
C C42 0.2721(4) -0.3281(3) 0.2781(2) 0.0459(9) Uani d . . . 1.0 . .
F F43 0.1529(3) -0.4665(2) 0.35047(18) 0.0862(9) Uani d . . . 1.0 . .
C C43 0.2613(5) -0.4045(3) 0.3345(3) 0.0598(12) Uani d . . . 1.0 . .
F F44 0.3569(3) -0.4909(2) 0.43009(16) 0.0931(10) Uani d . . . 1.0 . .
C C44 0.3638(5) -0.4169(4) 0.3747(3) 0.0630(13) Uani d . . . 1.0 . .
F F45 0.5770(3) -0.3637(2) 0.39720(16) 0.0817(9) Uani d . . . 1.0 . .
C C45 0.4743(5) -0.3537(4) 0.3582(2) 0.0556(11) Uani d . . . 1.0 . .
F F46 0.59220(19) -0.2223(2) 0.28507(15) 0.0569(6) Uani d . . . 1.0 . .
C C46 0.4783(3) -0.2813(3) 0.2995(2) 0.0445(9) Uani d . . . 1.0 . .
Li Li1 0.6502(5) -0.0984(6) 0.2110(4) 0.0449(14) Uani d . . . 1.0 . .
N N1 0.7908(3) -0.1340(3) 0.1821(2) 0.0465(8) Uani d . . . 1.0 . .
C C51 0.7896(3) -0.1652(4) 0.0908(3) 0.0504(10) Uani d . . . 1.0 . .
H H51 0.8181 -0.2331 0.0815 0.061 Uiso calc U . R 1.0 . .
C C52 0.8746(4) -0.0576(4) 0.0647(3) 0.0700(13) Uani d . . . 1.0 . .
H H52A 0.853 0.0122 0.0793 0.105 Uiso calc U . R 1.0 . .
H H52B 0.8675 -0.0768 0.0029 0.105 Uiso calc U . R 1.0 . .
H H52C 0.9589 -0.038 0.0948 0.105 Uiso calc U . R 1.0 . .
C C53 0.6597(4) -0.2078(4) 0.0394(3) 0.0572(11) Uani d . . . 1.0 . .
H H53A 0.606 -0.2738 0.061 0.086 Uiso calc U . R 1.0 . .
H H53B 0.656 -0.2368 -0.0208 0.086 Uiso calc U . R 1.0 . .
H H53C 0.633 -0.1401 0.0448 0.086 Uiso calc U . R 1.0 . .
C C54 0.8787(4) -0.1337(4) 0.2399(3) 0.0596(11) Uani d . . . 1.0 . .
C C55 0.8776(4) -0.0979(5) 0.3318(3) 0.0692(13) Uani d . . . 1.0 . .
H H55A 0.8274 -0.0502 0.3364 0.104 Uiso calc U . R 1.0 . .
H H55B 0.9613 -0.0491 0.3648 0.104 Uiso calc U . R 1.0 . .
H H55C 0.8433 -0.171 0.3542 0.104 Uiso calc U . R 1.0 . .
C C56 0.9676(4) -0.1901(5) 0.2235(3) 0.0743(14) Uani d . . . 1.0 . .
H H56A 0.9277 -0.2784 0.216 0.111 Uiso calc U . R 1.0 . .
H H56B 1.0384 -0.1582 0.2722 0.111 Uiso calc U . R 1.0 . .
H H56C 0.9947 -0.1706 0.1717 0.111 Uiso calc U . R 1.0 . .
C C61 0.2264(11) 0.1553(12) 0.4205(7) 0.123(4) Uani d U P D 0.758(9) A 1
H H61A 0.1886 0.0759 0.4344 0.185 Uiso calc U P R 0.758(9) A 1
H H61B 0.3148 0.1886 0.4443 0.185 Uiso calc U P R 0.758(9) A 1
H H61C 0.1918 0.2105 0.445 0.185 Uiso calc U P R 0.758(9) A 1
C C62 0.2022(9) 0.1416(9) 0.3262(6) 0.109(3) Uani d U P D 0.758(9) A 1
H H62A 0.2349 0.0827 0.3031 0.131 Uiso calc U P R 0.758(9) A 1
H H62B 0.1125 0.1045 0.3039 0.131 Uiso calc U P R 0.758(9) A 1
C C63 0.2504(9) 0.2492(8) 0.2911(6) 0.097(3) Uani d U P D 0.758(9) A 1
H H63A 0.3406 0.2842 0.3099 0.117 Uiso calc U P R 0.758(9) A 1
H H63B 0.221 0.3102 0.3154 0.117 Uiso calc U P R 0.758(9) A 1
C C64 0.2167(11) 0.2279(11) 0.1970(6) 0.104(4) Uani d U P D 0.758(9) A 1
H H64A 0.2561 0.1768 0.1719 0.125 Uiso calc U P R 0.758(9) A 1
H H64B 0.1271 0.1838 0.1767 0.125 Uiso calc U P R 0.758(9) A 1
C C65 0.2550(6) 0.3428(7) 0.1687(5) 0.089(3) Uani d U P D 0.758(9) A 1
H H65A 0.2317 0.3266 0.1062 0.134 Uiso calc U P R 0.758(9) A 1
H H65B 0.2149 0.3929 0.1929 0.134 Uiso calc U P R 0.758(9) A 1
H H65C 0.3438 0.3859 0.188 0.134 Uiso calc U P R 0.758(9) A 1
C C61A 0.196(2) 0.124(2) 0.4647(16) 0.092(9) Uani d U P D 0.242(9) A 2
H H61D 0.2495 0.1226 0.5167 0.139 Uiso calc U P R 0.242(9) A 2
H H61E 0.1399 0.1602 0.4803 0.139 Uiso calc U P R 0.242(9) A 2
H H61F 0.1489 0.0402 0.432 0.139 Uiso calc U P R 0.242(9) A 2
C C62A 0.270(3) 0.195(4) 0.4126(19) 0.123(13) Uani d U P D 0.242(9) A 2
H H62C 0.3284 0.158 0.3993 0.147 Uiso calc U P R 0.242(9) A 2
H H62D 0.3193 0.2776 0.4475 0.147 Uiso calc U P R 0.242(9) A 2
C C63A 0.203(3) 0.205(3) 0.3312(16) 0.098(7) Uani d U P D 0.242(9) A 2
H H63C 0.1235 0.1356 0.3103 0.117 Uiso calc U P R 0.242(9) A 2
H H63D 0.1885 0.2811 0.339 0.117 Uiso calc U P R 0.242(9) A 2
C C64A 0.282(3) 0.207(3) 0.2700(17) 0.111(8) Uani d U P D 0.242(9) A 2
H H64C 0.2751 0.1226 0.2507 0.133 Uiso calc U P R 0.242(9) A 2
H H64D 0.368 0.2556 0.3008 0.133 Uiso calc U P R 0.242(9) A 2
C C65A 0.256(4) 0.255(4) 0.193(2) 0.117(13) Uani d U P D 0.242(9) A 2
H H65D 0.3133 0.2516 0.1574 0.175 Uiso calc U P R 0.242(9) A 2
H H65E 0.1722 0.2058 0.1607 0.175 Uiso calc U P R 0.242(9) A 2
H H65F 0.2654 0.3392 0.211 0.175 Uiso calc U P R 0.242(9) 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 C11 . 1.840(3) ?
P1 C1 . 1.848(3) ?
P1 C21 . 1.850(3) ?
P1 Li1 . 2.537(6) ?
C1 C2 . 1.547(5) ?
C1 H1A . 0.99 ?
C1 H1B . 0.99 ?
C2 B1 . 1.632(5) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C11 C12 . 1.403(5) ?
C11 C16 . 1.410(5) ?
C12 C13 . 1.381(5) ?
C12 C17 . 1.514(5) ?
C13 C14 . 1.384(5) ?
C13 H13 . 0.95 ?
C14 C15 . 1.379(5) ?
C14 C18 . 1.513(5) ?
C15 C16 . 1.391(5) ?
C15 H15 . 0.95 ?
C16 C19 . 1.506(5) ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C21 C26 . 1.408(5) ?
C21 C22 . 1.417(4) ?
C22 C23 . 1.387(5) ?
C22 C27 . 1.515(5) ?
C23 C24 . 1.383(5) ?
C23 H23 . 0.95 ?
C24 C25 . 1.379(5) ?
C24 C28 . 1.510(5) ?
C25 C26 . 1.393(5) ?
C25 H25 . 0.95 ?
C26 C29 . 1.505(5) ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
B1 C31 . 1.642(5) ?
B1 C41 . 1.651(5) ?
B1 H1 . 1.18(3) ?
C31 C36 . 1.384(5) ?
C31 C32 . 1.386(5) ?
F32 C32 . 1.356(4) ?
C32 C33 . 1.370(5) ?
F33 C33 . 1.348(4) ?
C33 C34 . 1.370(6) ?
F34 C34 . 1.342(4) ?
C34 C35 . 1.370(6) ?
F35 C35 . 1.341(4) ?
C35 C36 . 1.376(5) ?
F36 C36 . 1.359(4) ?
C41 C46 . 1.372(5) ?
C41 C42 . 1.378(5) ?
F42 C42 . 1.354(4) ?
C42 C43 . 1.379(5) ?
F43 C43 . 1.340(5) ?
C43 C44 . 1.370(6) ?
F44 C44 . 1.348(4) ?
C44 C45 . 1.367(6) ?
F45 C45 . 1.350(5) ?
C45 C46 . 1.378(5) ?
F46 C46 . 1.376(4) ?
F46 Li1 . 2.051(7) ?
Li1 N1 . 2.002(7) ?
Li1 H1 . 1.90(3) ?
N1 C54 . 1.297(5) ?
N1 C51 . 1.475(5) ?
C51 C52 . 1.502(6) ?
C51 C53 . 1.513(5) ?
C51 H51 . 1.0 ?
C52 H52A . 0.98 ?
C52 H52B . 0.98 ?
C52 H52C . 0.98 ?
C53 H53A . 0.98 ?
C53 H53B . 0.98 ?
C53 H53C . 0.98 ?
C54 C55 . 1.499(6) ?
C54 C56 . 1.502(6) ?
C55 H55A . 0.98 ?
C55 H55B . 0.98 ?
C55 H55C . 0.98 ?
C56 H56A . 0.98 ?
C56 H56B . 0.98 ?
C56 H56C . 0.98 ?
C61 C62 . 1.486(10) ?
C61 H61A . 0.98 ?
C61 H61B . 0.98 ?
C61 H61C . 0.98 ?
C62 C63 . 1.459(9) ?
C62 H62A . 0.99 ?
C62 H62B . 0.99 ?
C63 C64 . 1.476(10) ?
C63 H63A . 0.99 ?
C63 H63B . 0.99 ?
C64 C65 . 1.464(11) ?
C64 H64A . 0.99 ?
C64 H64B . 0.99 ?
C65 H65A . 0.98 ?
C65 H65B . 0.98 ?
C65 H65C . 0.98 ?
C61A C62A . 1.469(16) ?
C61A H61D . 0.98 ?
C61A H61E . 0.98 ?
C61A H61F . 0.98 ?
C62A C63A . 1.483(15) ?
C62A H62C . 0.99 ?
C62A H62D . 0.99 ?
C63A C64A . 1.482(15) ?
C63A H63C . 0.99 ?
C63A H63D . 0.99 ?
C64A C65A . 1.485(16) ?
C64A H64C . 0.99 ?
C64A H64D . 0.99 ?
C65A H65D . 0.98 ?
C65A H65E . 0.98 ?
C65A H65F . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C11 P1 C1 . . 101.44(15) ?
C11 P1 C21 . . 103.53(15) ?
C1 P1 C21 . . 113.63(16) ?
C11 P1 Li1 . . 124.85(18) ?
C1 P1 Li1 . . 98.18(18) ?
C21 P1 Li1 . . 114.54(18) ?
C2 C1 P1 . . 109.7(2) ?
C2 C1 H1A . . 109.7 ?
P1 C1 H1A . . 109.7 ?
C2 C1 H1B . . 109.7 ?
P1 C1 H1B . . 109.7 ?
H1A C1 H1B . . 108.2 ?
C1 C2 B1 . . 115.7(3) ?
C1 C2 H2A . . 108.3 ?
B1 C2 H2A . . 108.3 ?
C1 C2 H2B . . 108.3 ?
B1 C2 H2B . . 108.3 ?
H2A C2 H2B . . 107.4 ?
C12 C11 C16 . . 118.2(3) ?
C12 C11 P1 . . 118.7(3) ?
C16 C11 P1 . . 123.0(3) ?
C13 C12 C11 . . 120.3(3) ?
C13 C12 C17 . . 117.6(3) ?
C11 C12 C17 . . 122.2(3) ?
C12 C13 C14 . . 122.3(4) ?
C12 C13 H13 . . 118.9 ?
C14 C13 H13 . . 118.9 ?
C15 C14 C13 . . 117.2(3) ?
C15 C14 C18 . . 121.0(4) ?
C13 C14 C18 . . 121.8(4) ?
C14 C15 C16 . . 122.8(4) ?
C14 C15 H15 . . 118.6 ?
C16 C15 H15 . . 118.6 ?
C15 C16 C11 . . 119.2(3) ?
C15 C16 C19 . . 116.4(3) ?
C11 C16 C19 . . 124.4(3) ?
C12 C17 H17A . . 109.5 ?
C12 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C12 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C14 C18 H18A . . 109.5 ?
C14 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C14 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C16 C19 H19A . . 109.5 ?
C16 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C16 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C26 C21 C22 . . 118.4(3) ?
C26 C21 P1 . . 127.3(2) ?
C22 C21 P1 . . 114.2(3) ?
C23 C22 C21 . . 119.3(3) ?
C23 C22 C27 . . 117.5(3) ?
C21 C22 C27 . . 123.2(3) ?
C24 C23 C22 . . 122.8(3) ?
C24 C23 H23 . . 118.6 ?
C22 C23 H23 . . 118.6 ?
C25 C24 C23 . . 117.2(3) ?
C25 C24 C28 . . 121.7(4) ?
C23 C24 C28 . . 121.1(4) ?
C24 C25 C26 . . 122.8(3) ?
C24 C25 H25 . . 118.6 ?
C26 C25 H25 . . 118.6 ?
C25 C26 C21 . . 119.3(3) ?
C25 C26 C29 . . 116.3(3) ?
C21 C26 C29 . . 124.4(3) ?
C22 C27 H27A . . 109.5 ?
C22 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C22 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C24 C28 H28A . . 109.5 ?
C24 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C24 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C26 C29 H29A . . 109.5 ?
C26 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C26 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C2 B1 C31 . . 115.8(3) ?
C2 B1 C41 . . 108.3(3) ?
C31 B1 C41 . . 109.1(3) ?
C2 B1 H1 . . 110.8(14) ?
C31 B1 H1 . . 104.1(14) ?
C41 B1 H1 . . 108.5(14) ?
C36 C31 C32 . . 112.5(3) ?
C36 C31 B1 . . 120.0(3) ?
C32 C31 B1 . . 127.4(3) ?
F32 C32 C33 . . 114.9(3) ?
F32 C32 C31 . . 120.4(3) ?
C33 C32 C31 . . 124.7(4) ?
F33 C33 C34 . . 119.4(4) ?
F33 C33 C32 . . 120.9(4) ?
C34 C33 C32 . . 119.7(4) ?
F34 C34 C33 . . 120.8(4) ?
F34 C34 C35 . . 120.3(4) ?
C33 C34 C35 . . 119.0(3) ?
F35 C35 C34 . . 119.9(4) ?
F35 C35 C36 . . 121.2(4) ?
C34 C35 C36 . . 118.9(4) ?
F36 C36 C35 . . 115.9(3) ?
F36 C36 C31 . . 118.8(3) ?
C35 C36 C31 . . 125.3(4) ?
C46 C41 C42 . . 113.2(3) ?
C46 C41 B1 . . 123.9(3) ?
C42 C41 B1 . . 122.9(3) ?
F42 C42 C41 . . 119.8(3) ?
F42 C42 C43 . . 115.9(4) ?
C41 C42 C43 . . 124.4(4) ?
F43 C43 C44 . . 119.7(4) ?
F43 C43 C42 . . 121.3(5) ?
C44 C43 C42 . . 119.0(4) ?
F44 C44 C45 . . 119.6(5) ?
F44 C44 C43 . . 120.8(5) ?
C45 C44 C43 . . 119.7(4) ?
F45 C45 C44 . . 121.0(4) ?
F45 C45 C46 . . 120.6(4) ?
C44 C45 C46 . . 118.4(4) ?
C46 F46 Li1 . . 131.1(3) ?
C41 C46 F46 . . 119.5(3) ?
C41 C46 C45 . . 125.3(4) ?
F46 C46 C45 . . 115.2(4) ?
N1 Li1 F46 . . 99.9(3) ?
N1 Li1 P1 . . 131.5(3) ?
F46 Li1 P1 . . 102.3(3) ?
N1 Li1 H1 . . 136.0(9) ?
F46 Li1 H1 . . 81.3(9) ?
P1 Li1 H1 . . 89.9(9) ?
C54 N1 C51 . . 120.1(3) ?
C54 N1 Li1 . . 122.5(3) ?
C51 N1 Li1 . . 117.4(3) ?
N1 C51 C52 . . 110.1(3) ?
N1 C51 C53 . . 108.5(3) ?
C52 C51 C53 . . 111.8(4) ?
N1 C51 H51 . . 108.8 ?
C52 C51 H51 . . 108.8 ?
C53 C51 H51 . . 108.8 ?
C51 C52 H52A . . 109.5 ?
C51 C52 H52B . . 109.5 ?
H52A C52 H52B . . 109.5 ?
C51 C52 H52C . . 109.5 ?
H52A C52 H52C . . 109.5 ?
H52B C52 H52C . . 109.5 ?
C51 C53 H53A . . 109.5 ?
C51 C53 H53B . . 109.5 ?
H53A C53 H53B . . 109.5 ?
C51 C53 H53C . . 109.5 ?
H53A C53 H53C . . 109.5 ?
H53B C53 H53C . . 109.5 ?
N1 C54 C55 . . 118.0(4) ?
N1 C54 C56 . . 125.0(4) ?
C55 C54 C56 . . 115.8(4) ?
C54 C55 H55A . . 109.5 ?
C54 C55 H55B . . 109.5 ?
H55A C55 H55B . . 109.5 ?
C54 C55 H55C . . 109.5 ?
H55A C55 H55C . . 109.5 ?
H55B C55 H55C . . 109.5 ?
C54 C56 H56A . . 109.5 ?
C54 C56 H56B . . 109.5 ?
H56A C56 H56B . . 109.5 ?
C54 C56 H56C . . 109.5 ?
H56A C56 H56C . . 109.5 ?
H56B C56 H56C . . 109.5 ?
C62 C61 H61A . . 109.5 ?
C62 C61 H61B . . 109.5 ?
H61A C61 H61B . . 109.5 ?
C62 C61 H61C . . 109.5 ?
H61A C61 H61C . . 109.5 ?
H61B C61 H61C . . 109.5 ?
C63 C62 C61 . . 118.8(9) ?
C63 C62 H62A . . 107.6 ?
C61 C62 H62A . . 107.6 ?
C63 C62 H62B . . 107.6 ?
C61 C62 H62B . . 107.6 ?
H62A C62 H62B . . 107.0 ?
C62 C63 C64 . . 115.0(8) ?
C62 C63 H63A . . 108.5 ?
C64 C63 H63A . . 108.5 ?
C62 C63 H63B . . 108.5 ?
C64 C63 H63B . . 108.5 ?
H63A C63 H63B . . 107.5 ?
C65 C64 C63 . . 110.9(9) ?
C65 C64 H64A . . 109.5 ?
C63 C64 H64A . . 109.5 ?
C65 C64 H64B . . 109.5 ?
C63 C64 H64B . . 109.5 ?
H64A C64 H64B . . 108.1 ?
C64 C65 H65A . . 109.5 ?
C64 C65 H65B . . 109.5 ?
H65A C65 H65B . . 109.5 ?
C64 C65 H65C . . 109.5 ?
H65A C65 H65C . . 109.5 ?
H65B C65 H65C . . 109.5 ?
C62A C61A H61D . . 109.5 ?
C62A C61A H61E . . 109.5 ?
H61D C61A H61E . . 109.5 ?
C62A C61A H61F . . 109.5 ?
H61D C61A H61F . . 109.5 ?
H61E C61A H61F . . 109.5 ?
C61A C62A C63A . . 116.(2) ?
C61A C62A H62C . . 108.2 ?
C63A C62A H62C . . 108.2 ?
C61A C62A H62D . . 108.2 ?
C63A C62A H62D . . 108.2 ?
H62C C62A H62D . . 107.3 ?
C64A C63A C62A . . 106.(2) ?
C64A C63A H63C . . 110.6 ?
C62A C63A H63C . . 110.6 ?
C64A C63A H63D . . 110.6 ?
C62A C63A H63D . . 110.6 ?
H63C C63A H63D . . 108.7 ?
C63A C64A C65A . . 116.(2) ?
C63A C64A H64C . . 108.2 ?
C65A C64A H64C . . 108.2 ?
C63A C64A H64D . . 108.2 ?
C65A C64A H64D . . 108.2 ?
H64C C64A H64D . . 107.4 ?
C64A C65A H65D . . 109.5 ?
C64A C65A H65E . . 109.5 ?
H65D C65A H65E . . 109.5 ?
C64A C65A H65F . . 109.4 ?
H65D C65A H65F . . 109.5 ?
H65E C65A H65F . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C11 P1 C1 C2 . . . . 69.1(3) ?
C21 P1 C1 C2 . . . . 179.5(2) ?
Li1 P1 C1 C2 . . . . -59.1(3) ?
P1 C1 C2 B1 . . . . 75.7(3) ?
C1 P1 C11 C12 . . . . -110.5(3) ?
C21 P1 C11 C12 . . . . 131.5(3) ?
Li1 P1 C11 C12 . . . . -2.0(3) ?
C1 P1 C11 C16 . . . . 71.3(3) ?
C21 P1 C11 C16 . . . . -46.6(3) ?
Li1 P1 C11 C16 . . . . 179.9(3) ?
C16 C11 C12 C13 . . . . 0.3(5) ?
P1 C11 C12 C13 . . . . -177.9(3) ?
C16 C11 C12 C17 . . . . -179.6(3) ?
P1 C11 C12 C17 . . . . 2.2(4) ?
C11 C12 C13 C14 . . . . 0.6(5) ?
C17 C12 C13 C14 . . . . -179.5(3) ?
C12 C13 C14 C15 . . . . -0.7(5) ?
C12 C13 C14 C18 . . . . 179.4(4) ?
C13 C14 C15 C16 . . . . 0.0(5) ?
C18 C14 C15 C16 . . . . 179.9(4) ?
C14 C15 C16 C11 . . . . 0.9(5) ?
C14 C15 C16 C19 . . . . -178.7(3) ?
C12 C11 C16 C15 . . . . -1.0(5) ?
P1 C11 C16 C15 . . . . 177.2(3) ?
C12 C11 C16 C19 . . . . 178.6(3) ?
P1 C11 C16 C19 . . . . -3.3(5) ?
C11 P1 C21 C26 . . . . 120.6(3) ?
C1 P1 C21 C26 . . . . 11.5(4) ?
Li1 P1 C21 C26 . . . . -100.2(3) ?
C11 P1 C21 C22 . . . . -61.7(3) ?
C1 P1 C21 C22 . . . . -170.8(2) ?
Li1 P1 C21 C22 . . . . 77.5(3) ?
C26 C21 C22 C23 . . . . -4.8(5) ?
P1 C21 C22 C23 . . . . 177.3(3) ?
C26 C21 C22 C27 . . . . 175.0(4) ?
P1 C21 C22 C27 . . . . -2.9(5) ?
C21 C22 C23 C24 . . . . 1.3(6) ?
C27 C22 C23 C24 . . . . -178.5(4) ?
C22 C23 C24 C25 . . . . 2.6(6) ?
C22 C23 C24 C28 . . . . -177.0(4) ?
C23 C24 C25 C26 . . . . -3.2(6) ?
C28 C24 C25 C26 . . . . 176.5(4) ?
C24 C25 C26 C21 . . . . -0.3(6) ?
C24 C25 C26 C29 . . . . -178.8(4) ?
C22 C21 C26 C25 . . . . 4.3(5) ?
P1 C21 C26 C25 . . . . -178.1(3) ?
C22 C21 C26 C29 . . . . -177.3(3) ?
P1 C21 C26 C29 . . . . 0.3(5) ?
C1 C2 B1 C31 . . . . 177.4(3) ?
C1 C2 B1 C41 . . . . 54.5(4) ?
C2 B1 C31 C36 . . . . -176.3(3) ?
C41 B1 C31 C36 . . . . -53.9(4) ?
C2 B1 C31 C32 . . . . 2.4(5) ?
C41 B1 C31 C32 . . . . 124.8(4) ?
C36 C31 C32 F32 . . . . 179.4(3) ?
B1 C31 C32 F32 . . . . 0.7(6) ?
C36 C31 C32 C33 . . . . 0.1(5) ?
B1 C31 C32 C33 . . . . -178.7(4) ?
F32 C32 C33 F33 . . . . -0.2(6) ?
C31 C32 C33 F33 . . . . 179.2(4) ?
F32 C32 C33 C34 . . . . -179.8(4) ?
C31 C32 C33 C34 . . . . -0.4(6) ?
F33 C33 C34 F34 . . . . 0.7(6) ?
C32 C33 C34 F34 . . . . -179.7(4) ?
F33 C33 C34 C35 . . . . -178.7(4) ?
C32 C33 C34 C35 . . . . 0.9(6) ?
F34 C34 C35 F35 . . . . -0.4(6) ?
C33 C34 C35 F35 . . . . 179.0(4) ?
F34 C34 C35 C36 . . . . 179.5(4) ?
C33 C34 C35 C36 . . . . -1.0(6) ?
F35 C35 C36 F36 . . . . 2.2(6) ?
C34 C35 C36 F36 . . . . -177.7(4) ?
F35 C35 C36 C31 . . . . -179.3(3) ?
C34 C35 C36 C31 . . . . 0.8(6) ?
C32 C31 C36 F36 . . . . 178.2(3) ?
B1 C31 C36 F36 . . . . -3.0(5) ?
C32 C31 C36 C35 . . . . -0.3(5) ?
B1 C31 C36 C35 . . . . 178.6(3) ?
C2 B1 C41 C46 . . . . -98.7(4) ?
C31 B1 C41 C46 . . . . 134.5(3) ?
C2 B1 C41 C42 . . . . 78.9(4) ?
C31 B1 C41 C42 . . . . -47.9(4) ?
C46 C41 C42 F42 . . . . 178.0(3) ?
B1 C41 C42 F42 . . . . 0.2(5) ?
C46 C41 C42 C43 . . . . -2.1(5) ?
B1 C41 C42 C43 . . . . -180.0(3) ?
F42 C42 C43 F43 . . . . 2.0(5) ?
C41 C42 C43 F43 . . . . -177.9(3) ?
F42 C42 C43 C44 . . . . -178.2(3) ?
C41 C42 C43 C44 . . . . 2.0(6) ?
F43 C43 C44 F44 . . . . 0.0(6) ?
C42 C43 C44 F44 . . . . -179.8(3) ?
F43 C43 C44 C45 . . . . 179.9(4) ?
C42 C43 C44 C45 . . . . 0.1(6) ?
F44 C44 C45 F45 . . . . -0.5(6) ?
C43 C44 C45 F45 . . . . 179.6(3) ?
F44 C44 C45 C46 . . . . 178.2(3) ?
C43 C44 C45 C46 . . . . -1.7(6) ?
C42 C41 C46 F46 . . . . -179.3(3) ?
B1 C41 C46 F46 . . . . -1.5(5) ?
C42 C41 C46 C45 . . . . 0.4(5) ?
B1 C41 C46 C45 . . . . 178.2(3) ?
Li1 F46 C46 C41 . . . . 3.7(5) ?
Li1 F46 C46 C45 . . . . -176.0(3) ?
F45 C45 C46 C41 . . . . -179.8(3) ?
C44 C45 C46 C41 . . . . 1.5(6) ?
F45 C45 C46 F46 . . . . -0.1(5) ?
C44 C45 C46 F46 . . . . -178.8(3) ?
C54 N1 C51 C52 . . . . -80.1(5) ?
Li1 N1 C51 C52 . . . . 101.9(4) ?
C54 N1 C51 C53 . . . . 157.3(4) ?
Li1 N1 C51 C53 . . . . -20.7(5) ?
C51 N1 C54 C55 . . . . 178.3(4) ?
Li1 N1 C54 C55 . . . . -3.8(6) ?
C51 N1 C54 C56 . . . . -14.9(7) ?
Li1 N1 C54 C56 . . . . 163.1(4) ?
C61 C62 C63 C64 . . . . -177.1(10) ?
C62 C63 C64 C65 . . . . 172.3(9) ?
C61A C62A C63A C64A . . . . -145.(4) ?
C62A C63A C64A C65A . . . . -161.(3) ?

####################################################################### 
# 
# 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_erk9354
_database_code_depnum_ccdc_archive 'CCDC 1960305'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
;Organisch Chemisches Institut WWU University of Muenster
Germany
;
_audit_update_record             
;
2019-10-19 deposited with the CCDC.	2020-06-18 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.1-0'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H33 B F10 P Rh'
_chemical_formula_iupac          ?
_chemical_formula_weight         836.34

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   11.3860(4)
_cell_length_b                   24.4438(8)
_cell_length_c                   12.1411(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.5790(10)
_cell_angle_gamma                90
_cell_volume                     3363.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9804
_cell_measurement_theta_min      2.3702
_cell_measurement_theta_max      27.3569
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.052
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1688

_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/5, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_T_max  0.97

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Mo ImS'
_diffrn_source_type              'micro focus tube'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'MX mirror'

_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            71688
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_theta_min         2.37
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_full        27.56
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14

_refine_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_number_total             7718
_reflns_number_gt                6353
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0688
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_number_reflns         7718
_refine_ls_number_parameters     475
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0249P)²+4.1489P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.526
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
;

APEX3 v2016.1-0 (Bruker AXS Inc., 2016)
;
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P P1 0.44623(5) 0.61088(2) 0.30073(4) 0.00863(11) Uani d . . . 1 . .
Rh Rh1 0.33052(2) 0.68756(2) 0.33310(2) 0.00953(5) Uani d . . . 1 . .
C C1 0.31670(19) 0.56773(9) 0.31340(18) 0.0119(4) Uani d . . . 1 . .
H H1A 0.2717 0.5604 0.241 0.014 Uiso calc U . R 1 . .
H H1B 0.3372 0.5328 0.3518 0.014 Uiso calc U . R 1 . .
C C2 0.25225(19) 0.60721(9) 0.38480(18) 0.0113(4) Uani d . . . 1 . .
H H2 0.2889 0.6161 0.4562 0.014 Uiso calc U . R 1 . .
C C11 0.51186(19) 0.60935(9) 0.16781(17) 0.0102(4) Uani d . . . 1 . .
C C12 0.4656(2) 0.58143(9) 0.07098(18) 0.0128(5) Uani d . . . 1 . .
C C13 0.5218(2) 0.58751(9) -0.02540(18) 0.0150(5) Uani d . . . 1 . .
H H13 0.4905 0.5686 -0.0901 0.018 Uiso calc U . R 1 . .
C C14 0.6216(2) 0.61994(10) -0.03148(18) 0.0162(5) Uani d . . . 1 . .
C C15 0.6663(2) 0.64662(10) 0.06405(18) 0.0158(5) Uani d . . . 1 . .
H H15 0.7344 0.6689 0.0621 0.019 Uiso calc U . R 1 . .
C C16 0.6144(2) 0.64178(9) 0.16323(17) 0.0118(4) Uani d . . . 1 . .
C C17 0.3584(2) 0.54456(10) 0.06213(19) 0.0181(5) Uani d . . . 1 . .
H H17A 0.353 0.5251 -0.0087 0.027 Uiso calc U . R 1 . .
H H17B 0.2872 0.5667 0.0664 0.027 Uiso calc U . R 1 . .
H H17C 0.3655 0.5181 0.123 0.027 Uiso calc U . R 1 . .
C C18 0.6759(2) 0.62614(11) -0.13899(19) 0.0246(6) Uani d . . . 1 . .
H H18A 0.6341 0.6548 -0.1837 0.037 Uiso calc U . R 1 . .
H H18B 0.6698 0.5914 -0.1795 0.037 Uiso calc U . R 1 . .
H H18C 0.7592 0.6363 -0.1238 0.037 Uiso calc U . R 1 . .
C C19 0.6735(2) 0.67148(10) 0.26292(18) 0.0155(5) Uani d . . . 1 . .
H H19A 0.7271 0.6464 0.3061 0.023 Uiso calc U . R 1 . .
H H19B 0.6134 0.6846 0.309 0.023 Uiso calc U . R 1 . .
H H19C 0.7184 0.7026 0.2382 0.023 Uiso calc U . R 1 . .
C C21 0.56157(18) 0.58338(9) 0.40337(17) 0.0094(4) Uani d . . . 1 . .
C C22 0.61922(19) 0.53403(9) 0.38027(17) 0.0117(4) Uani d . . . 1 . .
C C23 0.7187(2) 0.51793(9) 0.44737(18) 0.0137(5) Uani d . . . 1 . .
H H23 0.7576 0.4851 0.4304 0.016 Uiso calc U . R 1 . .
C C24 0.7634(2) 0.54852(9) 0.53901(18) 0.0130(5) Uani d . . . 1 . .
C C25 0.70100(19) 0.59413(9) 0.56529(17) 0.0123(4) Uani d . . . 1 . .
H H25 0.7276 0.6141 0.6301 0.015 Uiso calc U . R 1 . .
C C26 0.60017(19) 0.61240(9) 0.50084(17) 0.0112(4) Uani d . . . 1 . .
C C27 0.5774(2) 0.49638(10) 0.28593(19) 0.0173(5) Uani d . . . 1 . .
H H27A 0.5968 0.5124 0.2159 0.026 Uiso calc U . R 1 . .
H H27B 0.4918 0.4915 0.2838 0.026 Uiso calc U . R 1 . .
H H27C 0.6165 0.4608 0.2968 0.026 Uiso calc U . R 1 . .
C C28 0.8757(2) 0.53103(10) 0.6067(2) 0.0186(5) Uani d . . . 1 . .
H H28A 0.944 0.5421 0.5687 0.028 Uiso calc U . R 1 . .
H H28B 0.8759 0.4912 0.6157 0.028 Uiso calc U . R 1 . .
H H28C 0.8801 0.5485 0.6797 0.028 Uiso calc U . R 1 . .
C C29 0.5407(2) 0.66264(11) 0.54261(19) 0.0204(5) Uani d . . . 1 . .
H H29A 0.5235 0.6566 0.6192 0.031 Uiso calc U . R 1 . .
H H29B 0.4669 0.6695 0.4961 0.031 Uiso calc U . R 1 . .
H H29C 0.5931 0.6943 0.5395 0.031 Uiso calc U . R 1 . .
B B1 0.1367(2) 0.63235(10) 0.3498(2) 0.0110(5) Uani d . . . 1 . .
C C31 0.06587(19) 0.61451(9) 0.23290(18) 0.0121(4) Uani d . . . 1 . .
C C32 0.0961(2) 0.62490(10) 0.12692(19) 0.0162(5) Uani d . . . 1 . .
F F32 0.18830(13) 0.65783(6) 0.11003(11) 0.0228(3) Uani d . . . 1 . .
C C33 0.0373(2) 0.60234(11) 0.03186(19) 0.0215(5) Uani d . . . 1 . .
F F33 0.07319(15) 0.61313(7) -0.06778(11) 0.0350(4) Uani d . . . 1 . .
C C34 -0.0562(2) 0.56751(11) 0.0409(2) 0.0231(6) Uani d . . . 1 . .
F F34 -0.11140(14) 0.54353(7) -0.04962(13) 0.0353(4) Uani d . . . 1 . .
C C35 -0.0920(2) 0.55662(11) 0.1443(2) 0.0226(6) Uani d . . . 1 . .
F F35 -0.18270(14) 0.52262(7) 0.15428(14) 0.0346(4) Uani d . . . 1 . .
C C36 -0.0317(2) 0.58035(10) 0.23611(19) 0.0163(5) Uani d . . . 1 . .
F F36 -0.06986(12) 0.56749(6) 0.33464(11) 0.0224(3) Uani d . . . 1 . .
C C41 0.05658(19) 0.66148(9) 0.43412(18) 0.0116(4) Uani d . . . 1 . .
C C42 -0.0338(2) 0.69801(9) 0.39967(18) 0.0143(5) Uani d . . . 1 . .
F F42 -0.04969(12) 0.71346(6) 0.29193(11) 0.0189(3) Uani d . . . 1 . .
C C43 -0.1128(2) 0.71947(10) 0.4673(2) 0.0177(5) Uani d . . . 1 . .
F F43 -0.19806(13) 0.75439(6) 0.42752(12) 0.0260(3) Uani d . . . 1 . .
C C44 -0.1054(2) 0.70426(10) 0.57643(19) 0.0179(5) Uani d . . . 1 . .
F F44 -0.18518(13) 0.72254(6) 0.64270(12) 0.0273(4) Uani d . . . 1 . .
C C45 -0.0175(2) 0.66874(10) 0.61693(19) 0.0166(5) Uani d . . . 1 . .
F F45 -0.01088(13) 0.65291(6) 0.72325(11) 0.0252(3) Uani d . . . 1 . .
C C46 0.0603(2) 0.64849(9) 0.54632(18) 0.0132(5) Uani d . . . 1 . .
F F46 0.14064(12) 0.61221(6) 0.59199(10) 0.0177(3) Uani d . . . 1 . .
C C51 0.4430(2) 0.75946(9) 0.34734(19) 0.0145(5) Uani d . . . 1 . .
H H51 0.5109 0.7446 0.3883 0.017 Uiso calc U . R 1 . .
C C52 0.4063(2) 0.75019(9) 0.23604(19) 0.0143(5) Uani d . . . 1 . .
H H52 0.4434 0.7274 0.1863 0.017 Uiso calc U . R 1 . .
C C53 0.2938(2) 0.78423(9) 0.21013(19) 0.0148(5) Uani d . . . 1 . .
H H53 0.2685 0.792 0.1305 0.018 Uiso calc U . R 1 . .
C C54 0.2059(2) 0.75355(9) 0.27612(19) 0.0157(5) Uani d . . . 1 . .
H H54 0.1397 0.7327 0.2466 0.019 Uiso calc U . R 1 . .
C C55 0.2418(2) 0.76216(9) 0.3868(2) 0.0156(5) Uani d . . . 1 . .
H H55 0.2054 0.7483 0.4482 0.019 Uiso calc U . R 1 . .
C C56 0.3520(2) 0.79846(9) 0.39099(19) 0.0161(5) Uani d . . . 1 . .
H H56 0.3759 0.8179 0.4622 0.019 Uiso calc U . R 1 . .
C C57 0.3213(2) 0.83431(10) 0.2873(2) 0.0184(5) Uani d . . . 1 . .
H H57A 0.389 0.8562 0.2669 0.022 Uiso calc U . R 1 . .
H H57B 0.2518 0.8581 0.2934 0.022 Uiso calc U . R 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 C1 . 1.832(2) ?
P1 C11 . 1.843(2) ?
P1 C21 . 1.847(2) ?
P1 Rh1 . 2.3459(6) ?
Rh1 C52 . 2.162(2) ?
Rh1 C51 . 2.172(2) ?
Rh1 C55 . 2.214(2) ?
Rh1 C54 . 2.215(2) ?
Rh1 C2 . 2.270(2) ?
Rh1 B1 . 2.611(2) ?
C1 C2 . 1.531(3) ?
C1 H1A . 0.99 ?
C1 H1B . 0.99 ?
C2 B1 . 1.476(3) ?
C2 H2 . 0.95 ?
C11 C12 . 1.416(3) ?
C11 C16 . 1.416(3) ?
C12 C13 . 1.395(3) ?
C12 C17 . 1.512(3) ?
C13 C14 . 1.393(3) ?
C13 H13 . 0.95 ?
C14 C15 . 1.384(3) ?
C14 C18 . 1.505(3) ?
C15 C16 . 1.397(3) ?
C15 H15 . 0.95 ?
C16 C19 . 1.512(3) ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C21 C26 . 1.413(3) ?
C21 C22 . 1.414(3) ?
C22 C23 . 1.387(3) ?
C22 C27 . 1.510(3) ?
C23 C24 . 1.395(3) ?
C23 H23 . 0.95 ?
C24 C25 . 1.376(3) ?
C24 C28 . 1.513(3) ?
C25 C26 . 1.398(3) ?
C25 H25 . 0.95 ?
C26 C29 . 1.514(3) ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
B1 C41 . 1.603(3) ?
B1 C31 . 1.623(3) ?
C31 C32 . 1.387(3) ?
C31 C36 . 1.394(3) ?
C32 F32 . 1.354(3) ?
C32 C33 . 1.390(3) ?
C33 F33 . 1.340(3) ?
C33 C34 . 1.376(4) ?
C34 F34 . 1.347(3) ?
C34 C35 . 1.383(4) ?
C35 F35 . 1.340(3) ?
C35 C36 . 1.379(3) ?
C36 F36 . 1.349(3) ?
C41 C46 . 1.395(3) ?
C41 C42 . 1.396(3) ?
C42 F42 . 1.357(3) ?
C42 C43 . 1.379(3) ?
C43 F43 . 1.347(3) ?
C43 C44 . 1.370(3) ?
C44 F44 . 1.347(3) ?
C44 C45 . 1.379(3) ?
C45 F45 . 1.343(3) ?
C45 C46 . 1.383(3) ?
C46 F46 . 1.354(3) ?
C51 C52 . 1.394(3) ?
C51 C56 . 1.539(3) ?
C51 H51 . 0.95 ?
C52 C53 . 1.534(3) ?
C52 H52 . 0.95 ?
C53 C54 . 1.537(3) ?
C53 C57 . 1.555(3) ?
C53 H53 . 1.0 ?
C54 C55 . 1.382(3) ?
C54 H54 . 0.95 ?
C55 C56 . 1.534(3) ?
C55 H55 . 0.95 ?
C56 C57 . 1.546(3) ?
C56 H56 . 1.0 ?
C57 H57A . 0.99 ?
C57 H57B . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 P1 C11 . . 117.39(10) ?
C1 P1 C21 . . 105.02(10) ?
C11 P1 C21 . . 105.14(10) ?
C1 P1 Rh1 . . 88.63(7) ?
C11 P1 Rh1 . . 116.42(7) ?
C21 P1 Rh1 . . 123.49(7) ?
C52 Rh1 C51 . . 37.52(8) ?
C52 Rh1 C55 . . 78.16(9) ?
C51 Rh1 C55 . . 65.94(9) ?
C52 Rh1 C54 . . 65.88(9) ?
C51 Rh1 C54 . . 77.90(9) ?
C55 Rh1 C54 . . 36.38(8) ?
C52 Rh1 C2 . . 162.07(8) ?
C51 Rh1 C2 . . 157.29(8) ?
C55 Rh1 C2 . . 115.38(8) ?
C54 Rh1 C2 . . 117.36(8) ?
C52 Rh1 P1 . . 102.36(6) ?
C51 Rh1 P1 . . 108.88(6) ?
C55 Rh1 P1 . . 170.89(6) ?
C54 Rh1 P1 . . 151.99(6) ?
C2 Rh1 P1 . . 66.24(6) ?
C52 Rh1 B1 . . 142.49(8) ?
C51 Rh1 B1 . . 155.28(8) ?
C55 Rh1 B1 . . 89.41(8) ?
C54 Rh1 B1 . . 83.11(8) ?
C2 Rh1 B1 . . 34.31(8) ?
P1 Rh1 B1 . . 95.31(6) ?
C2 C1 P1 . . 96.82(14) ?
C2 C1 H1A . . 112.4 ?
P1 C1 H1A . . 112.4 ?
C2 C1 H1B . . 112.4 ?
P1 C1 H1B . . 112.4 ?
H1A C1 H1B . . 110.0 ?
B1 C2 C1 . . 124.18(19) ?
B1 C2 Rh1 . . 85.58(14) ?
C1 C2 Rh1 . . 99.56(13) ?
B1 C2 H2 . . 117.9 ?
C1 C2 H2 . . 117.9 ?
Rh1 C2 H2 . . 84.5 ?
C12 C11 C16 . . 118.6(2) ?
C12 C11 P1 . . 125.92(17) ?
C16 C11 P1 . . 115.39(16) ?
C13 C12 C11 . . 118.7(2) ?
C13 C12 C17 . . 115.9(2) ?
C11 C12 C17 . . 125.4(2) ?
C14 C13 C12 . . 123.2(2) ?
C14 C13 H13 . . 118.4 ?
C12 C13 H13 . . 118.4 ?
C15 C14 C13 . . 117.3(2) ?
C15 C14 C18 . . 122.1(2) ?
C13 C14 C18 . . 120.6(2) ?
C14 C15 C16 . . 122.0(2) ?
C14 C15 H15 . . 119.0 ?
C16 C15 H15 . . 119.0 ?
C15 C16 C11 . . 120.0(2) ?
C15 C16 C19 . . 117.1(2) ?
C11 C16 C19 . . 122.81(19) ?
C12 C17 H17A . . 109.5 ?
C12 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C12 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C14 C18 H18A . . 109.5 ?
C14 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C14 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C16 C19 H19A . . 109.5 ?
C16 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C16 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C26 C21 C22 . . 118.80(19) ?
C26 C21 P1 . . 121.69(16) ?
C22 C21 P1 . . 119.33(16) ?
C23 C22 C21 . . 119.6(2) ?
C23 C22 C27 . . 116.9(2) ?
C21 C22 C27 . . 123.5(2) ?
C22 C23 C24 . . 122.0(2) ?
C22 C23 H23 . . 119.0 ?
C24 C23 H23 . . 119.0 ?
C25 C24 C23 . . 117.5(2) ?
C25 C24 C28 . . 122.1(2) ?
C23 C24 C28 . . 120.4(2) ?
C24 C25 C26 . . 122.9(2) ?
C24 C25 H25 . . 118.5 ?
C26 C25 H25 . . 118.5 ?
C25 C26 C21 . . 118.7(2) ?
C25 C26 C29 . . 116.20(19) ?
C21 C26 C29 . . 125.1(2) ?
C22 C27 H27A . . 109.5 ?
C22 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C22 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C24 C28 H28A . . 109.5 ?
C24 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C24 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C26 C29 H29A . . 109.5 ?
C26 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C26 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C2 B1 C41 . . 123.2(2) ?
C2 B1 C31 . . 119.6(2) ?
C41 B1 C31 . . 114.35(19) ?
C2 B1 Rh1 . . 60.10(12) ?
C41 B1 Rh1 . . 110.97(14) ?
C31 B1 Rh1 . . 115.03(14) ?
C32 C31 C36 . . 113.9(2) ?
C32 C31 B1 . . 128.0(2) ?
C36 C31 B1 . . 117.81(19) ?
F32 C32 C31 . . 121.0(2) ?
F32 C32 C33 . . 115.3(2) ?
C31 C32 C33 . . 123.7(2) ?
F33 C33 C34 . . 120.0(2) ?
F33 C33 C32 . . 120.5(2) ?
C34 C33 C32 . . 119.5(2) ?
F34 C34 C33 . . 120.5(2) ?
F34 C34 C35 . . 120.1(2) ?
C33 C34 C35 . . 119.4(2) ?
F35 C35 C36 . . 121.0(2) ?
F35 C35 C34 . . 120.0(2) ?
C36 C35 C34 . . 119.0(2) ?
F36 C36 C35 . . 116.2(2) ?
F36 C36 C31 . . 119.4(2) ?
C35 C36 C31 . . 124.4(2) ?
C46 C41 C42 . . 112.9(2) ?
C46 C41 B1 . . 123.9(2) ?
C42 C41 B1 . . 122.81(19) ?
F42 C42 C43 . . 115.8(2) ?
F42 C42 C41 . . 119.5(2) ?
C43 C42 C41 . . 124.7(2) ?
F43 C43 C44 . . 119.6(2) ?
F43 C43 C42 . . 121.1(2) ?
C44 C43 C42 . . 119.3(2) ?
F44 C44 C43 . . 120.4(2) ?
F44 C44 C45 . . 120.3(2) ?
C43 C44 C45 . . 119.3(2) ?
F45 C45 C44 . . 119.7(2) ?
F45 C45 C46 . . 120.9(2) ?
C44 C45 C46 . . 119.4(2) ?
F46 C46 C45 . . 115.39(19) ?
F46 C46 C41 . . 120.3(2) ?
C45 C46 C41 . . 124.3(2) ?
C52 C51 C56 . . 106.6(2) ?
C52 C51 Rh1 . . 70.87(13) ?
C56 C51 Rh1 . . 96.74(14) ?
C52 C51 H51 . . 126.7 ?
C56 C51 H51 . . 126.7 ?
Rh1 C51 H51 . . 100.1 ?
C51 C52 C53 . . 106.0(2) ?
C51 C52 Rh1 . . 71.61(13) ?
C53 C52 Rh1 . . 97.26(14) ?
C51 C52 H52 . . 127.0 ?
C53 C52 H52 . . 127.0 ?
Rh1 C52 H52 . . 99.0 ?
C52 C53 C54 . . 101.63(17) ?
C52 C53 C57 . . 100.82(18) ?
C54 C53 C57 . . 99.99(18) ?
C52 C53 H53 . . 117.1 ?
C54 C53 H53 . . 117.1 ?
C57 C53 H53 . . 117.1 ?
C55 C54 C53 . . 106.6(2) ?
C55 C54 Rh1 . . 71.77(13) ?
C53 C54 Rh1 . . 95.06(14) ?
C55 C54 H54 . . 126.7 ?
C53 C54 H54 . . 126.7 ?
Rh1 C54 H54 . . 100.8 ?
C54 C55 C56 . . 106.5(2) ?
C54 C55 Rh1 . . 71.85(13) ?
C56 C55 Rh1 . . 95.21(14) ?
C54 C55 H55 . . 126.7 ?
C56 C55 H55 . . 126.7 ?
Rh1 C55 H55 . . 100.6 ?
C55 C56 C51 . . 101.91(17) ?
C55 C56 C57 . . 100.45(19) ?
C51 C56 C57 . . 100.21(18) ?
C55 C56 H56 . . 117.1 ?
C51 C56 H56 . . 117.1 ?
C57 C56 H56 . . 117.1 ?
C56 C57 C53 . . 93.49(17) ?
C56 C57 H57A . . 113.0 ?
C53 C57 H57A . . 113.0 ?
C56 C57 H57B . . 113.0 ?
C53 C57 H57B . . 113.0 ?
H57A C57 H57B . . 110.4 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C11 P1 C1 C2 . . . . -143.76(13) ?
C21 P1 C1 C2 . . . . 99.91(14) ?
Rh1 P1 C1 C2 . . . . -24.49(12) ?
P1 C1 C2 B1 . . . . 116.9(2) ?
P1 C1 C2 Rh1 . . . . 25.74(12) ?
C1 P1 C11 C12 . . . . 5.8(2) ?
C21 P1 C11 C12 . . . . 122.02(19) ?
Rh1 P1 C11 C12 . . . . -97.39(19) ?
C1 P1 C11 C16 . . . . -177.75(16) ?
C21 P1 C11 C16 . . . . -61.49(18) ?
Rh1 P1 C11 C16 . . . . 79.10(17) ?
C16 C11 C12 C13 . . . . -0.8(3) ?
P1 C11 C12 C13 . . . . 175.59(17) ?
C16 C11 C12 C17 . . . . 179.0(2) ?
P1 C11 C12 C17 . . . . -4.6(3) ?
C11 C12 C13 C14 . . . . -0.2(3) ?
C17 C12 C13 C14 . . . . -180.0(2) ?
C12 C13 C14 C15 . . . . 0.6(3) ?
C12 C13 C14 C18 . . . . -178.1(2) ?
C13 C14 C15 C16 . . . . -0.1(3) ?
C18 C14 C15 C16 . . . . 178.6(2) ?
C14 C15 C16 C11 . . . . -0.8(3) ?
C14 C15 C16 C19 . . . . 178.1(2) ?
C12 C11 C16 C15 . . . . 1.3(3) ?
P1 C11 C16 C15 . . . . -175.47(17) ?
C12 C11 C16 C19 . . . . -177.6(2) ?
P1 C11 C16 C19 . . . . 5.6(3) ?
C1 P1 C21 C26 . . . . -109.19(18) ?
C11 P1 C21 C26 . . . . 126.34(18) ?
Rh1 P1 C21 C26 . . . . -10.7(2) ?
C1 P1 C21 C22 . . . . 75.67(19) ?
C11 P1 C21 C22 . . . . -48.81(19) ?
Rh1 P1 C21 C22 . . . . 174.17(14) ?
C26 C21 C22 C23 . . . . -6.1(3) ?
P1 C21 C22 C23 . . . . 169.16(16) ?
C26 C21 C22 C27 . . . . 172.9(2) ?
P1 C21 C22 C27 . . . . -11.8(3) ?
C21 C22 C23 C24 . . . . 1.1(3) ?
C27 C22 C23 C24 . . . . -178.0(2) ?
C22 C23 C24 C25 . . . . 3.9(3) ?
C22 C23 C24 C28 . . . . -176.9(2) ?
C23 C24 C25 C26 . . . . -3.9(3) ?
C28 C24 C25 C26 . . . . 176.9(2) ?
C24 C25 C26 C21 . . . . -1.1(3) ?
C24 C25 C26 C29 . . . . 178.9(2) ?
C22 C21 C26 C25 . . . . 6.1(3) ?
P1 C21 C26 C25 . . . . -169.08(16) ?
C22 C21 C26 C29 . . . . -173.9(2) ?
P1 C21 C26 C29 . . . . 10.9(3) ?
C1 C2 B1 C41 . . . . 164.7(2) ?
Rh1 C2 B1 C41 . . . . -96.7(2) ?
C1 C2 B1 C31 . . . . 5.0(3) ?
Rh1 C2 B1 C31 . . . . 103.59(19) ?
C1 C2 B1 Rh1 . . . . -98.6(2) ?
C2 B1 C31 C32 . . . . -68.2(3) ?
C41 B1 C31 C32 . . . . 130.4(2) ?
Rh1 B1 C31 C32 . . . . 0.2(3) ?
C2 B1 C31 C36 . . . . 105.3(3) ?
C41 B1 C31 C36 . . . . -56.1(3) ?
Rh1 B1 C31 C36 . . . . 173.71(16) ?
C36 C31 C32 F32 . . . . 179.4(2) ?
B1 C31 C32 F32 . . . . -6.9(4) ?
C36 C31 C32 C33 . . . . -1.8(3) ?
B1 C31 C32 C33 . . . . 171.9(2) ?
F32 C32 C33 F33 . . . . 0.6(3) ?
C31 C32 C33 F33 . . . . -178.3(2) ?
F32 C32 C33 C34 . . . . 178.8(2) ?
C31 C32 C33 C34 . . . . -0.2(4) ?
F33 C33 C34 F34 . . . . 0.8(4) ?
C32 C33 C34 F34 . . . . -177.4(2) ?
F33 C33 C34 C35 . . . . 179.8(2) ?
C32 C33 C34 C35 . . . . 1.6(4) ?
F34 C34 C35 F35 . . . . -0.7(4) ?
C33 C34 C35 F35 . . . . -179.8(2) ?
F34 C34 C35 C36 . . . . 178.0(2) ?
C33 C34 C35 C36 . . . . -1.1(4) ?
F35 C35 C36 F36 . . . . -0.4(4) ?
C34 C35 C36 F36 . . . . -179.0(2) ?
F35 C35 C36 C31 . . . . 177.6(2) ?
C34 C35 C36 C31 . . . . -1.1(4) ?
C32 C31 C36 F36 . . . . -179.7(2) ?
B1 C31 C36 F36 . . . . 5.9(3) ?
C32 C31 C36 C35 . . . . 2.4(3) ?
B1 C31 C36 C35 . . . . -172.0(2) ?
C2 B1 C41 C46 . . . . -26.3(3) ?
C31 B1 C41 C46 . . . . 134.3(2) ?
Rh1 B1 C41 C46 . . . . -93.6(2) ?
C2 B1 C41 C42 . . . . 161.3(2) ?
C31 B1 C41 C42 . . . . -38.0(3) ?
Rh1 B1 C41 C42 . . . . 94.1(2) ?
C46 C41 C42 F42 . . . . -178.63(19) ?
B1 C41 C42 F42 . . . . -5.5(3) ?
C46 C41 C42 C43 . . . . -0.3(3) ?
B1 C41 C42 C43 . . . . 172.8(2) ?
F42 C42 C43 F43 . . . . -1.3(3) ?
C41 C42 C43 F43 . . . . -179.7(2) ?
F42 C42 C43 C44 . . . . 177.6(2) ?
C41 C42 C43 C44 . . . . -0.8(4) ?
F43 C43 C44 F44 . . . . 2.3(3) ?
C42 C43 C44 F44 . . . . -176.7(2) ?
F43 C43 C44 C45 . . . . -179.6(2) ?
C42 C43 C44 C45 . . . . 1.4(4) ?
F44 C44 C45 F45 . . . . -0.8(3) ?
C43 C44 C45 F45 . . . . -178.9(2) ?
F44 C44 C45 C46 . . . . 177.1(2) ?
C43 C44 C45 C46 . . . . -1.0(4) ?
F45 C45 C46 F46 . . . . 0.4(3) ?
C44 C45 C46 F46 . . . . -177.4(2) ?
F45 C45 C46 C41 . . . . 177.7(2) ?
C44 C45 C46 C41 . . . . -0.2(4) ?
C42 C41 C46 F46 . . . . 177.92(19) ?
B1 C41 C46 F46 . . . . 4.9(3) ?
C42 C41 C46 C45 . . . . 0.8(3) ?
B1 C41 C46 C45 . . . . -172.2(2) ?
C56 C51 C52 C53 . . . . 1.0(2) ?
Rh1 C51 C52 C53 . . . . 92.46(15) ?
C56 C51 C52 Rh1 . . . . -91.49(15) ?
C51 C52 C53 C54 . . . . -69.3(2) ?
Rh1 C52 C53 C54 . . . . 3.59(17) ?
C51 C52 C53 C57 . . . . 33.4(2) ?
Rh1 C52 C53 C57 . . . . 106.28(15) ?
C52 C53 C54 C55 . . . . 69.0(2) ?
C57 C53 C54 C55 . . . . -34.4(2) ?
C52 C53 C54 Rh1 . . . . -3.49(17) ?
C57 C53 C54 Rh1 . . . . -106.84(15) ?
C53 C54 C55 C56 . . . . 0.2(2) ?
Rh1 C54 C55 C56 . . . . 90.14(16) ?
C53 C54 C55 Rh1 . . . . -89.91(15) ?
C54 C55 C56 C51 . . . . -68.6(2) ?
Rh1 C55 C56 C51 . . . . 3.99(17) ?
C54 C55 C56 C57 . . . . 34.3(2) ?
Rh1 C55 C56 C57 . . . . 106.88(15) ?
C52 C51 C56 C55 . . . . 67.9(2) ?
Rh1 C51 C56 C55 . . . . -4.08(17) ?
C52 C51 C56 C57 . . . . -35.2(2) ?
Rh1 C51 C56 C57 . . . . -107.16(15) ?
C55 C56 C57 C53 . . . . -52.1(2) ?
C51 C56 C57 C53 . . . . 52.2(2) ?
C52 C53 C57 C56 . . . . -52.0(2) ?
C54 C53 C57 C56 . . . . 52.0(2) ?

####################################################################### 
# 
# 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_erk8412
_database_code_depnum_ccdc_archive 'CCDC 1960303'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
;Organisch Chemisches Institut WWU University of Muenster
Germany
;
_audit_update_record             
;
2019-10-19 deposited with the CCDC.	2020-06-18 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.1-0'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H52 B F10 Li N P'
_chemical_formula_iupac          ?
_chemical_formula_weight         881.62

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   12.4065(2)
_cell_length_b                   20.2711(4)
_cell_length_c                   18.1486(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.6760(10)
_cell_angle_gamma                90
_cell_volume                     4541.88(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10852
_cell_measurement_theta_min      4.08
_cell_measurement_theta_max      28.28
_cell_measurement_temperature    173.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.140
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1840

_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      173.(2)

_diffrn_source                   'Mo rotating anode'
_diffrn_source_type              'Mo rotating anode'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Montel mirror'

_diffrn_measurement_device_type  'rotating anode Nonius FR591'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            45257
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_theta_min         4.12
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_refine_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.

The hydrogen at N1 atom was refined freely.
;

_reflns_number_total             7964
_reflns_number_gt                6527
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1377
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.053
_refine_ls_number_reflns         7964
_refine_ls_number_parameters     734
_refine_ls_number_restraints     399
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0575P)²+2.9206P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.207
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
;

Collect (Nonius B.V., 1998)
;
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P P1 0.66274(4) 0.18216(3) 0.90657(3) 0.03279(15) Uani d . . . 1.0 . .
C C1 0.63672(17) 0.24203(11) 0.82958(12) 0.0366(5) Uani d . . . 1.0 . .
H H1A 0.5637 0.2612 0.8315 0.044 Uiso calc U . R 1.0 . .
H H1B 0.6899 0.2784 0.837 0.044 Uiso calc U . R 1.0 . .
C C2 0.64354(16) 0.21248(10) 0.75365(11) 0.0349(5) Uani d . . . 1.0 . .
H H2 0.7126 0.1972 0.7428 0.042 Uiso calc U . R 1.0 . .
C C11 0.61099(16) 0.22723(11) 0.98407(12) 0.0357(5) Uani d . . . 1.0 . .
C C12 0.66404(18) 0.28103(12) 1.02073(12) 0.0421(5) Uani d . . . 1.0 . .
C C13 0.6145(2) 0.31400(13) 1.07552(14) 0.0516(6) Uani d . . . 1.0 . .
H H13 0.6511 0.3502 1.1 0.062 Uiso calc U . R 1.0 . .
C C14 0.5138(2) 0.29609(14) 1.09575(14) 0.0537(6) Uani d . . . 1.0 . .
C C15 0.46331(19) 0.24296(14) 1.06009(13) 0.0498(6) Uani d . . . 1.0 . .
H H15 0.3946 0.2295 1.0737 0.06 Uiso calc U . R 1.0 . .
C C16 0.50884(17) 0.20823(12) 1.00498(12) 0.0406(5) Uani d . . . 1.0 . .
C C17 0.7720(2) 0.30708(14) 1.00212(16) 0.0566(7) Uani d . . . 1.0 . .
H H17A 0.8274 0.273 1.0123 0.085 Uiso calc U . R 1.0 . .
H H17B 0.7916 0.3461 1.0324 0.085 Uiso calc U . R 1.0 . .
H H17C 0.767 0.3191 0.9496 0.085 Uiso calc U . R 1.0 . .
C C18 0.4615(3) 0.33482(19) 1.15430(18) 0.0812(10) Uani d . . . 1.0 . .
H H18A 0.4727 0.3821 1.1468 0.122 Uiso calc U . R 1.0 . .
H H18B 0.4944 0.322 1.2035 0.122 Uiso calc U . R 1.0 . .
H H18C 0.3837 0.3253 1.1503 0.122 Uiso calc U . R 1.0 . .
C C19 0.44423(19) 0.15211(14) 0.96839(15) 0.0544(6) Uani d . . . 1.0 . .
H H19A 0.3813 0.1432 0.9955 0.082 Uiso calc U . R 1.0 . .
H H19B 0.4898 0.1126 0.9687 0.082 Uiso calc U . R 1.0 . .
H H19C 0.4196 0.1641 0.9172 0.082 Uiso calc U . R 1.0 . .
C C21 0.80728(16) 0.16453(10) 0.93411(11) 0.0339(5) Uani d . . . 1.0 . .
C C22 0.82395(17) 0.11358(11) 0.98748(12) 0.0375(5) Uani d . . . 1.0 . .
C C23 0.92803(19) 0.09074(12) 1.00882(13) 0.0440(5) Uani d . . . 1.0 . .
H H23 0.9379 0.0576 1.0459 0.053 Uiso calc U . R 1.0 . .
C C24 1.01759(18) 0.11479(12) 0.97781(14) 0.0465(6) Uani d . . . 1.0 . .
C C25 1.00067(17) 0.16422(12) 0.92574(13) 0.0435(5) Uani d . . . 1.0 . .
H H25 1.0614 0.1813 0.904 0.052 Uiso calc U . R 1.0 . .
C C26 0.89881(16) 0.19023(11) 0.90351(12) 0.0370(5) Uani d . . . 1.0 . .
C C27 0.73128(19) 0.08256(12) 1.02288(13) 0.0463(6) Uani d . . . 1.0 . .
H H27A 0.7593 0.048 1.0573 0.069 Uiso calc U . R 1.0 . .
H H27B 0.6798 0.0632 0.9844 0.069 Uiso calc U . R 1.0 . .
H H27C 0.6946 0.1163 1.0499 0.069 Uiso calc U . R 1.0 . .
C C28 1.1309(2) 0.08914(15) 1.00103(19) 0.0669(8) Uani d . . . 1.0 . .
H H28A 1.169 0.0818 0.957 0.1 Uiso calc U . R 1.0 . .
H H28B 1.1261 0.0475 1.0279 0.1 Uiso calc U . R 1.0 . .
H H28C 1.1706 0.1216 1.0333 0.1 Uiso calc U . R 1.0 . .
C C29 0.89586(18) 0.24610(12) 0.84885(13) 0.0455(6) Uani d . . . 1.0 . .
H H29A 0.9695 0.2555 0.8366 0.068 Uiso calc U . R 1.0 . .
H H29B 0.8658 0.2855 0.8706 0.068 Uiso calc U . R 1.0 . .
H H29C 0.8503 0.2338 0.8037 0.068 Uiso calc U . R 1.0 . .
B B1 0.55550(19) 0.20516(12) 0.69618(13) 0.0347(5) Uani d . . . 1.0 . .
C C31 0.43283(17) 0.21980(12) 0.71268(12) 0.0393(5) Uani d . . . 1.0 . .
F F32 0.42426(11) 0.12161(7) 0.78196(8) 0.0541(4) Uani d . . . 1.0 . .
C C32 0.37616(18) 0.17932(12) 0.75539(13) 0.0425(5) Uani d . . . 1.0 . .
F F33 0.22390(12) 0.14904(9) 0.81723(10) 0.0748(5) Uani d . . . 1.0 . .
C C33 0.27373(19) 0.19147(14) 0.77461(14) 0.0507(6) Uani d . . . 1.0 . .
F F34 0.12284(12) 0.26254(10) 0.76740(10) 0.0800(6) Uani d . . . 1.0 . .
C C34 0.22278(19) 0.24843(16) 0.74979(15) 0.0576(7) Uani d . . . 1.0 . .
F F35 0.22339(15) 0.34613(10) 0.68214(11) 0.0909(6) Uani d . . . 1.0 . .
C C35 0.2738(2) 0.29079(15) 0.70656(15) 0.0587(7) Uani d . . . 1.0 . .
F F36 0.42467(14) 0.31977(9) 0.64653(10) 0.0740(5) Uani d . . . 1.0 . .
C C36 0.3764(2) 0.27598(13) 0.68854(13) 0.0504(6) Uani d . . . 1.0 . .
C C41 0.57302(16) 0.18407(11) 0.61314(12) 0.0356(5) Uani d . . . 1.0 . .
F F42 0.44857(12) 0.09611(7) 0.61274(8) 0.0547(4) Uani d . . . 1.0 . .
C C42 0.51783(18) 0.13278(11) 0.57641(13) 0.0414(5) Uani d . . . 1.0 . .
F F43 0.46960(15) 0.06623(8) 0.47099(9) 0.0704(5) Uani d . . . 1.0 . .
C C43 0.5283(2) 0.11577(12) 0.50373(13) 0.0473(6) Uani d . . . 1.0 . .
F F44 0.60973(14) 0.13579(9) 0.39407(8) 0.0685(5) Uani d . . . 1.0 . .
C C44 0.5984(2) 0.15088(13) 0.46505(13) 0.0488(6) Uani d . . . 1.0 . .
F F45 0.72328(12) 0.23762(8) 0.45999(8) 0.0620(4) Uani d . . . 1.0 . .
C C45 0.65553(18) 0.20232(13) 0.49855(13) 0.0449(6) Uani d . . . 1.0 . .
F F46 0.69898(11) 0.27013(7) 0.59982(8) 0.0529(4) Uani d . . . 1.0 . .
C C46 0.64235(17) 0.21785(11) 0.57084(12) 0.0398(5) Uani d . . . 1.0 . .
Li Li1 0.5906(3) 0.10664(18) 0.7918(2) 0.0456(9) Uani d . . D 1.0 . .
N N1 0.65584(19) 0.01359(11) 0.80317(14) 0.0381(7) Uani d U P D 0.803(4) A 1
H H1 0.686(3) 0.0152(16) 0.852(2) 0.051(9) Uiso d . P . 0.803(4) A 1
C C51 0.5731(4) -0.0404(2) 0.8048(3) 0.0431(10) Uani d U P D 0.803(4) A 1
C C52 0.6260(4) -0.10829(16) 0.8135(2) 0.0552(9) Uani d U P D 0.803(4) A 1
H H52A 0.6604 -0.1129 0.8649 0.066 Uiso calc U P R 0.803(4) A 1
H H52B 0.5691 -0.1425 0.8056 0.066 Uiso calc U P R 0.803(4) A 1
C C53 0.7109(5) -0.1203(3) 0.7601(3) 0.0645(15) Uani d U P D 0.803(4) A 1
H H53A 0.7448 -0.164 0.77 0.077 Uiso calc U P R 0.803(4) A 1
H H53B 0.6762 -0.1201 0.7086 0.077 Uiso calc U P R 0.803(4) A 1
C C54 0.7953(3) -0.06780(15) 0.7693(2) 0.0547(9) Uani d U P D 0.803(4) A 1
H H54A 0.8489 -0.0755 0.7333 0.066 Uiso calc U P R 0.803(4) A 1
H H54B 0.8339 -0.0712 0.8196 0.066 Uiso calc U P R 0.803(4) A 1
C C55 0.7499(3) 0.00196(18) 0.7584(2) 0.0409(9) Uani d U P D 0.803(4) A 1
C C56 0.4924(3) -0.03763(16) 0.7347(2) 0.0555(9) Uani d U P D 0.803(4) A 1
H H56A 0.4662 0.0077 0.7268 0.083 Uiso calc U P R 0.803(4) A 1
H H56B 0.4311 -0.0669 0.7407 0.083 Uiso calc U P R 0.803(4) A 1
H H56C 0.5287 -0.0519 0.6918 0.083 Uiso calc U P R 0.803(4) A 1
C C57 0.5092(3) -0.0250(2) 0.8709(2) 0.0539(10) Uani d U P D 0.803(4) A 1
H H57A 0.5587 -0.0243 0.9165 0.081 Uiso calc U P R 0.803(4) A 1
H H57B 0.454 -0.0591 0.8749 0.081 Uiso calc U P R 0.803(4) A 1
H H57C 0.474 0.0181 0.8636 0.081 Uiso calc U P R 0.803(4) A 1
C C58 0.7184(5) 0.0168(3) 0.6769(3) 0.0563(14) Uani d U P D 0.803(4) A 1
H H58A 0.6682 -0.0172 0.6558 0.084 Uiso calc U P R 0.803(4) A 1
H H58B 0.7834 0.017 0.6503 0.084 Uiso calc U P R 0.803(4) A 1
H H58C 0.6832 0.0601 0.672 0.084 Uiso calc U P R 0.803(4) A 1
C C59 0.8371(3) 0.0516(2) 0.7872(2) 0.0516(9) Uani d U P D 0.803(4) A 1
H H59A 0.8093 0.0966 0.7791 0.077 Uiso calc U P R 0.803(4) A 1
H H59B 0.9015 0.0457 0.7606 0.077 Uiso calc U P R 0.803(4) A 1
H H59C 0.8565 0.0444 0.8402 0.077 Uiso calc U P R 0.803(4) A 1
N N1A 0.6029(7) 0.0084(4) 0.7498(5) 0.043(3) Uani d U P D 0.197(4) A 2
H H1D 0.5611 0.0097 0.6998 0.051 Uiso calc U P R 0.197(4) A 2
C C51A 0.5421(11) -0.0396(7) 0.7930(9) 0.041(5) Uani d U P D 0.197(4) A 2
C C52A 0.5765(12) -0.1112(6) 0.7817(10) 0.057(4) Uani d U P D 0.197(4) A 2
H H52C 0.5498 -0.1386 0.8212 0.069 Uiso calc U P R 0.197(4) A 2
H H52D 0.5406 -0.127 0.7338 0.069 Uiso calc U P R 0.197(4) A 2
C C53A 0.6956(14) -0.1218(10) 0.7822(11) 0.045(5) Uani d U P D 0.197(4) A 2
H H53C 0.7097 -0.1685 0.7706 0.054 Uiso calc U P R 0.197(4) A 2
H H53D 0.7315 -0.1122 0.8322 0.054 Uiso calc U P R 0.197(4) A 2
C C54A 0.7426(13) -0.0777(6) 0.7259(9) 0.064(4) Uani d U P D 0.197(4) A 2
H H54C 0.714 -0.0921 0.6756 0.077 Uiso calc U P R 0.197(4) A 2
H H54D 0.8222 -0.0837 0.7304 0.077 Uiso calc U P R 0.197(4) A 2
C C55A 0.7181(11) -0.0047(7) 0.7341(9) 0.046(5) Uani d U P D 0.197(4) A 2
C C56A 0.4215(12) -0.0334(8) 0.7709(11) 0.081(5) Uani d U P D 0.197(4) A 2
H H56D 0.3964 0.01 0.786 0.121 Uiso calc U P R 0.197(4) A 2
H H56E 0.383 -0.068 0.7954 0.121 Uiso calc U P R 0.197(4) A 2
H H56F 0.4071 -0.038 0.7171 0.121 Uiso calc U P R 0.197(4) A 2
C C57A 0.5673(19) -0.0242(10) 0.8765(9) 0.083(6) Uani d U P D 0.197(4) A 2
H H57D 0.6459 -0.024 0.8893 0.124 Uiso calc U P R 0.197(4) A 2
H H57E 0.5343 -0.058 0.9056 0.124 Uiso calc U P R 0.197(4) A 2
H H57F 0.5376 0.0191 0.8873 0.124 Uiso calc U P R 0.197(4) A 2
C C58A 0.736(2) 0.0327(13) 0.6637(12) 0.062(7) Uani d U P D 0.197(4) A 2
H H58D 0.6936 0.0123 0.6214 0.093 Uiso calc U P R 0.197(4) A 2
H H58E 0.8133 0.0312 0.6559 0.093 Uiso calc U P R 0.197(4) A 2
H H58F 0.7137 0.0787 0.6684 0.093 Uiso calc U P R 0.197(4) A 2
C C59A 0.7946(15) 0.0238(8) 0.7967(10) 0.066(5) Uani d U P D 0.197(4) A 2
H H59D 0.7981 0.0718 0.7913 0.098 Uiso calc U P R 0.197(4) A 2
H H59E 0.8671 0.005 0.7949 0.098 Uiso calc U P R 0.197(4) A 2
H H59F 0.7679 0.013 0.8443 0.098 Uiso calc U P R 0.197(4) A 2
C C61 0.1390(6) -0.0340(4) 0.6868(4) 0.093(2) Uani d U P D 0.657(9) B 1
C C62 0.1963(9) -0.0026(5) 0.6378(6) 0.100(3) Uani d U P D 0.657(9) B 1
H H62 0.241 0.0336 0.6541 0.12 Uiso calc U P R 0.657(9) B 1
C C63 0.1915(10) -0.0213(6) 0.5664(7) 0.148(4) Uani d U P D 0.657(9) B 1
H H63 0.2339 0.0012 0.5335 0.177 Uiso calc U P R 0.657(9) B 1
C C64 0.1253(8) -0.0731(5) 0.5403(6) 0.139(3) Uani d U P D 0.657(9) B 1
H H64 0.1175 -0.0849 0.4894 0.166 Uiso calc U P R 0.657(9) B 1
C C65 0.0704(8) -0.1074(5) 0.5926(5) 0.121(3) Uani d U P D 0.657(9) B 1
H H65 0.0288 -0.1449 0.5761 0.145 Uiso calc U P R 0.657(9) B 1
C C66 0.0728(11) -0.0901(7) 0.6667(6) 0.112(3) Uani d U P D 0.657(9) B 1
H H66 0.0339 -0.1135 0.701 0.134 Uiso calc U P R 0.657(9) B 1
C C67 0.1410(8) -0.0149(5) 0.7667(5) 0.138(3) Uani d U P D 0.657(9) B 1
H H67A 0.2161 -0.0139 0.7893 0.207 Uiso calc U P R 0.657(9) B 1
H H67B 0.0998 -0.0472 0.7927 0.207 Uiso calc U P R 0.657(9) B 1
H H67C 0.1085 0.0289 0.7705 0.207 Uiso calc U P R 0.657(9) B 1
C C61A 0.1527(16) -0.0278(11) 0.5835(10) 0.117(6) Uani d U P D 0.343(9) B 2
C C62A 0.191(3) 0.0058(14) 0.6462(11) 0.134(8) Uani d U P D 0.343(9) B 2
H H62A 0.2391 0.0413 0.64 0.161 Uiso calc U P R 0.343(9) B 2
C C63A 0.1667(13) -0.0061(8) 0.7160(11) 0.114(5) Uani d U P D 0.343(9) B 2
H H63A 0.1983 0.0173 0.7581 0.137 Uiso calc U P R 0.343(9) B 2
C C64A 0.0915(11) -0.0559(7) 0.7199(9) 0.104(5) Uani d U P D 0.343(9) B 2
H H64A 0.0651 -0.0666 0.7658 0.124 Uiso calc U P R 0.343(9) B 2
C C65A 0.055(3) -0.0896(16) 0.6566(12) 0.129(8) Uani d U P D 0.343(9) B 2
H H65A 0.0132 -0.1278 0.6637 0.155 Uiso calc U P R 0.343(9) B 2
C C66A 0.072(2) -0.0758(11) 0.5844(13) 0.156(7) Uani d U P D 0.343(9) B 2
H H66A 0.0339 -0.0957 0.5419 0.187 Uiso calc U P R 0.343(9) B 2
C C67A 0.194(2) -0.0109(13) 0.5100(11) 0.198(10) Uani d U P D 0.343(9) B 2
H H67D 0.1484 0.0235 0.4852 0.297 Uiso calc U P R 0.343(9) B 2
H H67E 0.1918 -0.0504 0.4787 0.297 Uiso calc U P R 0.343(9) B 2
H H67F 0.2688 0.005 0.5185 0.297 Uiso calc U P R 0.343(9) B 2


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 C11 . 1.845(2) ?
P1 C21 . 1.848(2) ?
P1 C1 . 1.855(2) ?
P1 Li1 . 2.667(4) ?
C1 C2 . 1.513(3) ?
C1 H1A . 0.99 ?
C1 H1B . 0.99 ?
C2 B1 . 1.441(3) ?
C2 Li1 . 2.367(4) ?
C2 H2 . 0.95 ?
C11 C12 . 1.407(3) ?
C11 C16 . 1.412(3) ?
C12 C13 . 1.391(3) ?
C12 C17 . 1.508(3) ?
C13 C14 . 1.384(4) ?
C13 H13 . 0.95 ?
C14 C15 . 1.375(4) ?
C14 C18 . 1.517(4) ?
C15 C16 . 1.388(3) ?
C15 H15 . 0.95 ?
C16 C19 . 1.508(3) ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C21 C26 . 1.412(3) ?
C21 C22 . 1.417(3) ?
C22 C23 . 1.390(3) ?
C22 C27 . 1.509(3) ?
C23 C24 . 1.383(3) ?
C23 H23 . 0.95 ?
C24 C25 . 1.379(3) ?
C24 C28 . 1.519(3) ?
C25 C26 . 1.392(3) ?
C25 H25 . 0.95 ?
C26 C29 . 1.504(3) ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
B1 C41 . 1.602(3) ?
B1 C31 . 1.607(3) ?
B1 Li1 . 2.653(5) ?
C31 C32 . 1.370(3) ?
C31 C36 . 1.385(3) ?
F32 C32 . 1.378(3) ?
F32 Li1 . 2.076(4) ?
C32 C33 . 1.373(3) ?
F33 C33 . 1.347(3) ?
C33 C34 . 1.371(4) ?
F34 C34 . 1.342(3) ?
C34 C35 . 1.361(4) ?
F35 C35 . 1.339(3) ?
C35 C36 . 1.377(3) ?
F36 C36 . 1.349(3) ?
C41 C42 . 1.380(3) ?
C41 C46 . 1.389(3) ?
F42 C42 . 1.356(3) ?
C42 C43 . 1.382(3) ?
F43 C43 . 1.344(3) ?
C43 C44 . 1.370(4) ?
F44 C44 . 1.345(3) ?
C44 C45 . 1.369(4) ?
F45 C45 . 1.351(3) ?
C45 C46 . 1.375(3) ?
F46 C46 . 1.349(3) ?
Li1 N1 . 2.055(4) ?
Li1 N1A . 2.143(9) ?
N1 C51 . 1.503(5) ?
N1 C55 . 1.505(4) ?
N1 H1 . 0.92(4) ?
C51 C52 . 1.526(5) ?
C51 C57 . 1.534(5) ?
C51 C56 . 1.541(5) ?
C52 C53 . 1.520(6) ?
C52 H52A . 0.99 ?
C52 H52B . 0.99 ?
C53 C54 . 1.491(6) ?
C53 H53A . 0.99 ?
C53 H53B . 0.99 ?
C54 C55 . 1.528(4) ?
C54 H54A . 0.99 ?
C54 H54B . 0.99 ?
C55 C58 . 1.522(6) ?
C55 C59 . 1.532(5) ?
C56 H56A . 0.98 ?
C56 H56B . 0.98 ?
C56 H56C . 0.98 ?
C57 H57A . 0.98 ?
C57 H57B . 0.98 ?
C57 H57C . 0.98 ?
C58 H58A . 0.98 ?
C58 H58B . 0.98 ?
C58 H58C . 0.98 ?
C59 H59A . 0.98 ?
C59 H59B . 0.98 ?
C59 H59C . 0.98 ?
N1A C51A . 1.498(13) ?
N1A C55A . 1.508(12) ?
N1A H1D . 1.0 ?
C51A C56A . 1.516(14) ?
C51A C52A . 1.532(13) ?
C51A C57A . 1.548(14) ?
C52A C53A . 1.492(13) ?
C52A H52C . 0.99 ?
C52A H52D . 0.99 ?
C53A C54A . 1.516(13) ?
C53A H53C . 0.99 ?
C53A H53D . 0.99 ?
C54A C55A . 1.521(12) ?
C54A H54C . 0.99 ?
C54A H54D . 0.99 ?
C55A C59A . 1.521(13) ?
C55A C58A . 1.523(14) ?
C56A H56D . 0.98 ?
C56A H56E . 0.98 ?
C56A H56F . 0.98 ?
C57A H57D . 0.98 ?
C57A H57E . 0.98 ?
C57A H57F . 0.98 ?
C58A H58D . 0.98 ?
C58A H58E . 0.98 ?
C58A H58F . 0.98 ?
C59A H59D . 0.98 ?
C59A H59E . 0.98 ?
C59A H59F . 0.98 ?
C61 C62 . 1.352(9) ?
C61 C66 . 1.429(13) ?
C61 C67 . 1.499(11) ?
C62 C63 . 1.345(10) ?
C62 H62 . 0.95 ?
C63 C64 . 1.387(11) ?
C63 H63 . 0.95 ?
C64 C65 . 1.406(11) ?
C64 H64 . 0.95 ?
C65 C66 . 1.386(10) ?
C65 H65 . 0.95 ?
C66 H66 . 0.95 ?
C67 H67A . 0.98 ?
C67 H67B . 0.98 ?
C67 H67C . 0.98 ?
C61A C62A . 1.370(13) ?
C61A C66A . 1.40(2) ?
C61A C67A . 1.515(18) ?
C62A C63A . 1.351(13) ?
C62A H62A . 0.95 ?
C63A C64A . 1.380(13) ?
C63A H63A . 0.95 ?
C64A C65A . 1.375(15) ?
C64A H64A . 0.95 ?
C65A C66A . 1.374(14) ?
C65A H65A . 0.95 ?
C66A H66A . 0.95 ?
C67A H67D . 0.98 ?
C67A H67E . 0.98 ?
C67A H67F . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C11 P1 C21 . . 106.92(9) ?
C11 P1 C1 . . 101.69(10) ?
C21 P1 C1 . . 114.97(10) ?
C11 P1 Li1 . . 139.84(11) ?
C21 P1 Li1 . . 110.00(11) ?
C1 P1 Li1 . . 76.55(11) ?
C2 C1 P1 . . 113.94(15) ?
C2 C1 H1A . . 108.8 ?
P1 C1 H1A . . 108.8 ?
C2 C1 H1B . . 108.8 ?
P1 C1 H1B . . 108.8 ?
H1A C1 H1B . . 107.7 ?
B1 C2 C1 . . 126.39(19) ?
B1 C2 Li1 . . 84.60(17) ?
C1 C2 Li1 . . 92.88(16) ?
B1 C2 H2 . . 116.8 ?
C1 C2 H2 . . 116.8 ?
Li1 C2 H2 . . 92.8 ?
C12 C11 C16 . . 118.4(2) ?
C12 C11 P1 . . 124.24(16) ?
C16 C11 P1 . . 117.33(17) ?
C13 C12 C11 . . 119.4(2) ?
C13 C12 C17 . . 117.2(2) ?
C11 C12 C17 . . 123.4(2) ?
C14 C13 C12 . . 122.5(2) ?
C14 C13 H13 . . 118.7 ?
C12 C13 H13 . . 118.7 ?
C15 C14 C13 . . 117.5(2) ?
C15 C14 C18 . . 121.9(3) ?
C13 C14 C18 . . 120.6(3) ?
C14 C15 C16 . . 122.5(2) ?
C14 C15 H15 . . 118.7 ?
C16 C15 H15 . . 118.7 ?
C15 C16 C11 . . 119.7(2) ?
C15 C16 C19 . . 117.6(2) ?
C11 C16 C19 . . 122.7(2) ?
C12 C17 H17A . . 109.5 ?
C12 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C12 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C14 C18 H18A . . 109.5 ?
C14 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C14 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C16 C19 H19A . . 109.5 ?
C16 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C16 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C26 C21 C22 . . 117.96(19) ?
C26 C21 P1 . . 128.23(17) ?
C22 C21 P1 . . 113.45(15) ?
C23 C22 C21 . . 120.1(2) ?
C23 C22 C27 . . 117.9(2) ?
C21 C22 C27 . . 121.94(19) ?
C24 C23 C22 . . 122.1(2) ?
C24 C23 H23 . . 119.0 ?
C22 C23 H23 . . 119.0 ?
C25 C24 C23 . . 117.5(2) ?
C25 C24 C28 . . 120.9(2) ?
C23 C24 C28 . . 121.7(2) ?
C24 C25 C26 . . 123.1(2) ?
C24 C25 H25 . . 118.4 ?
C26 C25 H25 . . 118.4 ?
C25 C26 C21 . . 119.3(2) ?
C25 C26 C29 . . 116.03(19) ?
C21 C26 C29 . . 124.69(19) ?
C22 C27 H27A . . 109.5 ?
C22 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C22 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C24 C28 H28A . . 109.5 ?
C24 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C24 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C26 C29 H29A . . 109.5 ?
C26 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C26 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C2 B1 C41 . . 122.99(19) ?
C2 B1 C31 . . 120.7(2) ?
C41 B1 C31 . . 116.33(18) ?
C2 B1 Li1 . . 62.66(15) ?
C41 B1 Li1 . . 112.69(17) ?
C31 B1 Li1 . . 96.56(16) ?
C32 C31 C36 . . 113.5(2) ?
C32 C31 B1 . . 122.9(2) ?
C36 C31 B1 . . 123.5(2) ?
C32 F32 Li1 . . 123.13(16) ?
C31 C32 C33 . . 125.2(2) ?
C31 C32 F32 . . 118.53(19) ?
C33 C32 F32 . . 116.3(2) ?
F33 C33 C34 . . 120.2(2) ?
F33 C33 C32 . . 121.3(2) ?
C34 C33 C32 . . 118.4(2) ?
F34 C34 C35 . . 119.8(3) ?
F34 C34 C33 . . 120.6(3) ?
C35 C34 C33 . . 119.7(2) ?
F35 C35 C34 . . 119.4(2) ?
F35 C35 C36 . . 121.1(3) ?
C34 C35 C36 . . 119.5(2) ?
F36 C36 C35 . . 117.6(2) ?
F36 C36 C31 . . 118.7(2) ?
C35 C36 C31 . . 123.7(2) ?
C42 C41 C46 . . 114.2(2) ?
C42 C41 B1 . . 123.3(2) ?
C46 C41 B1 . . 122.52(19) ?
F42 C42 C41 . . 119.1(2) ?
F42 C42 C43 . . 116.8(2) ?
C41 C42 C43 . . 124.1(2) ?
F43 C43 C44 . . 120.3(2) ?
F43 C43 C42 . . 120.7(2) ?
C44 C43 C42 . . 118.9(2) ?
F44 C44 C45 . . 120.0(2) ?
F44 C44 C43 . . 120.3(2) ?
C45 C44 C43 . . 119.7(2) ?
F45 C45 C44 . . 119.7(2) ?
F45 C45 C46 . . 120.8(2) ?
C44 C45 C46 . . 119.5(2) ?
F46 C46 C45 . . 116.5(2) ?
F46 C46 C41 . . 119.93(19) ?
C45 C46 C41 . . 123.6(2) ?
N1 Li1 F32 . . 121.4(2) ?
F32 Li1 N1A . . 102.2(3) ?
N1 Li1 C2 . . 138.0(2) ?
F32 Li1 C2 . . 98.32(16) ?
N1A Li1 C2 . . 134.9(3) ?
N1 Li1 B1 . . 142.6(2) ?
F32 Li1 B1 . . 74.71(13) ?
N1A Li1 B1 . . 118.7(3) ?
C2 Li1 B1 . . 32.74(9) ?
N1 Li1 P1 . . 110.48(18) ?
F32 Li1 P1 . . 103.74(16) ?
N1A Li1 P1 . . 141.3(3) ?
C2 Li1 P1 . . 68.09(11) ?
B1 Li1 P1 . . 95.71(13) ?
C51 N1 C55 . . 117.7(3) ?
C51 N1 Li1 . . 114.0(2) ?
C55 N1 Li1 . . 114.1(2) ?
C51 N1 H1 . . 103.(2) ?
C55 N1 H1 . . 105.(2) ?
Li1 N1 H1 . . 100.(2) ?
N1 C51 C52 . . 111.8(3) ?
N1 C51 C57 . . 106.0(3) ?
C52 C51 C57 . . 110.7(3) ?
N1 C51 C56 . . 110.2(3) ?
C52 C51 C56 . . 110.8(3) ?
C57 C51 C56 . . 107.2(4) ?
C53 C52 C51 . . 113.4(3) ?
C53 C52 H52A . . 108.9 ?
C51 C52 H52A . . 108.9 ?
C53 C52 H52B . . 108.9 ?
C51 C52 H52B . . 108.9 ?
H52A C52 H52B . . 107.7 ?
C54 C53 C52 . . 109.7(4) ?
C54 C53 H53A . . 109.7 ?
C52 C53 H53A . . 109.7 ?
C54 C53 H53B . . 109.7 ?
C52 C53 H53B . . 109.7 ?
H53A C53 H53B . . 108.2 ?
C53 C54 C55 . . 113.6(3) ?
C53 C54 H54A . . 108.9 ?
C55 C54 H54A . . 108.9 ?
C53 C54 H54B . . 108.9 ?
C55 C54 H54B . . 108.9 ?
H54A C54 H54B . . 107.7 ?
N1 C55 C58 . . 110.8(4) ?
N1 C55 C54 . . 111.7(3) ?
C58 C55 C54 . . 111.4(4) ?
N1 C55 C59 . . 105.8(3) ?
C58 C55 C59 . . 107.9(4) ?
C54 C55 C59 . . 108.9(3) ?
C51 C56 H56A . . 109.5 ?
C51 C56 H56B . . 109.5 ?
H56A C56 H56B . . 109.5 ?
C51 C56 H56C . . 109.5 ?
H56A C56 H56C . . 109.5 ?
H56B C56 H56C . . 109.5 ?
C51 C57 H57A . . 109.5 ?
C51 C57 H57B . . 109.5 ?
H57A C57 H57B . . 109.5 ?
C51 C57 H57C . . 109.5 ?
H57A C57 H57C . . 109.5 ?
H57B C57 H57C . . 109.5 ?
C55 C58 H58A . . 109.5 ?
C55 C58 H58B . . 109.5 ?
H58A C58 H58B . . 109.5 ?
C55 C58 H58C . . 109.5 ?
H58A C58 H58C . . 109.5 ?
H58B C58 H58C . . 109.5 ?
C55 C59 H59A . . 109.5 ?
C55 C59 H59B . . 109.5 ?
H59A C59 H59B . . 109.5 ?
C55 C59 H59C . . 109.5 ?
H59A C59 H59C . . 109.5 ?
H59B C59 H59C . . 109.5 ?
C51A N1A C55A . . 121.3(9) ?
C51A N1A Li1 . . 111.1(7) ?
C55A N1A Li1 . . 109.5(7) ?
C51A N1A H1D . . 104.4 ?
C55A N1A H1D . . 104.4 ?
Li1 N1A H1D . . 104.4 ?
N1A C51A C56A . . 110.0(12) ?
N1A C51A C52A . . 112.6(11) ?
C56A C51A C52A . . 108.9(12) ?
N1A C51A C57A . . 108.5(12) ?
C56A C51A C57A . . 109.9(14) ?
C52A C51A C57A . . 106.8(13) ?
C53A C52A C51A . . 115.1(13) ?
C53A C52A H52C . . 108.5 ?
C51A C52A H52C . . 108.5 ?
C53A C52A H52D . . 108.5 ?
C51A C52A H52D . . 108.5 ?
H52C C52A H52D . . 107.5 ?
C52A C53A C54A . . 111.0(13) ?
C52A C53A H53C . . 109.4 ?
C54A C53A H53C . . 109.4 ?
C52A C53A H53D . . 109.4 ?
C54A C53A H53D . . 109.4 ?
H53C C53A H53D . . 108.0 ?
C53A C54A C55A . . 114.4(12) ?
C53A C54A H54C . . 108.7 ?
C55A C54A H54C . . 108.7 ?
C53A C54A H54D . . 108.7 ?
C55A C54A H54D . . 108.7 ?
H54C C54A H54D . . 107.6 ?
N1A C55A C54A . . 113.1(10) ?
N1A C55A C59A . . 108.9(12) ?
C54A C55A C59A . . 109.1(12) ?
N1A C55A C58A . . 107.0(14) ?
C54A C55A C58A . . 110.8(15) ?
C59A C55A C58A . . 107.7(15) ?
C51A C56A H56D . . 109.5 ?
C51A C56A H56E . . 109.5 ?
H56D C56A H56E . . 109.5 ?
C51A C56A H56F . . 109.5 ?
H56D C56A H56F . . 109.5 ?
H56E C56A H56F . . 109.5 ?
C51A C57A H57D . . 109.5 ?
C51A C57A H57E . . 109.5 ?
H57D C57A H57E . . 109.5 ?
C51A C57A H57F . . 109.5 ?
H57D C57A H57F . . 109.5 ?
H57E C57A H57F . . 109.5 ?
C55A C58A H58D . . 109.5 ?
C55A C58A H58E . . 109.5 ?
H58D C58A H58E . . 109.5 ?
C55A C58A H58F . . 109.5 ?
H58D C58A H58F . . 109.5 ?
H58E C58A H58F . . 109.5 ?
C55A C59A H59D . . 109.5 ?
C55A C59A H59E . . 109.5 ?
H59D C59A H59E . . 109.5 ?
C55A C59A H59F . . 109.5 ?
H59D C59A H59F . . 109.5 ?
H59E C59A H59F . . 109.5 ?
C62 C61 C66 . . 122.1(8) ?
C62 C61 C67 . . 123.8(10) ?
C66 C61 C67 . . 114.0(9) ?
C63 C62 C61 . . 121.7(10) ?
C63 C62 H62 . . 119.1 ?
C61 C62 H62 . . 119.1 ?
C62 C63 C64 . . 120.6(12) ?
C62 C63 H63 . . 119.7 ?
C64 C63 H63 . . 119.7 ?
C63 C64 C65 . . 117.0(10) ?
C63 C64 H64 . . 121.5 ?
C65 C64 H64 . . 121.5 ?
C66 C65 C64 . . 124.4(11) ?
C66 C65 H65 . . 117.8 ?
C64 C65 H65 . . 117.8 ?
C65 C66 C61 . . 113.9(12) ?
C65 C66 H66 . . 123.0 ?
C61 C66 H66 . . 123.0 ?
C61 C67 H67A . . 109.5 ?
C61 C67 H67B . . 109.5 ?
H67A C67 H67B . . 109.5 ?
C61 C67 H67C . . 109.5 ?
H67A C67 H67C . . 109.5 ?
H67B C67 H67C . . 109.5 ?
C62A C61A C66A . . 121.6(16) ?
C62A C61A C67A . . 120.1(18) ?
C66A C61A C67A . . 118.2(18) ?
C63A C62A C61A . . 126.9(19) ?
C63A C62A H62A . . 116.6 ?
C61A C62A H62A . . 116.6 ?
C62A C63A C64A . . 113.1(18) ?
C62A C63A H63A . . 123.5 ?
C64A C63A H63A . . 123.5 ?
C65A C64A C63A . . 119.2(18) ?
C65A C64A H64A . . 120.4 ?
C63A C64A H64A . . 120.4 ?
C66A C65A C64A . . 129.(2) ?
C66A C65A H65A . . 115.5 ?
C64A C65A H65A . . 115.5 ?
C65A C66A C61A . . 109.(2) ?
C65A C66A H66A . . 125.5 ?
C61A C66A H66A . . 125.5 ?
C61A C67A H67D . . 109.5 ?
C61A C67A H67E . . 109.5 ?
H67D C67A H67E . . 109.5 ?
C61A C67A H67F . . 109.5 ?
H67D C67A H67F . . 109.5 ?
H67E C67A H67F . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C11 P1 C1 C2 . . . . -164.75(15) ?
C21 P1 C1 C2 . . . . 80.15(17) ?
Li1 P1 C1 C2 . . . . -25.91(16) ?
P1 C1 C2 B1 . . . . 114.1(2) ?
P1 C1 C2 Li1 . . . . 28.64(17) ?
C21 P1 C11 C12 . . . . 47.1(2) ?
C1 P1 C11 C12 . . . . -73.8(2) ?
Li1 P1 C11 C12 . . . . -156.67(19) ?
C21 P1 C11 C16 . . . . -136.21(17) ?
C1 P1 C11 C16 . . . . 102.89(18) ?
Li1 P1 C11 C16 . . . . 20.0(3) ?
C16 C11 C12 C13 . . . . -0.6(3) ?
P1 C11 C12 C13 . . . . 176.06(18) ?
C16 C11 C12 C17 . . . . -178.4(2) ?
P1 C11 C12 C17 . . . . -1.8(3) ?
C11 C12 C13 C14 . . . . -0.1(4) ?
C17 C12 C13 C14 . . . . 177.9(2) ?
C12 C13 C14 C15 . . . . 0.8(4) ?
C12 C13 C14 C18 . . . . -178.2(3) ?
C13 C14 C15 C16 . . . . -0.9(4) ?
C18 C14 C15 C16 . . . . 178.2(3) ?
C14 C15 C16 C11 . . . . 0.2(4) ?
C14 C15 C16 C19 . . . . -178.2(2) ?
C12 C11 C16 C15 . . . . 0.5(3) ?
P1 C11 C16 C15 . . . . -176.32(17) ?
C12 C11 C16 C19 . . . . 178.9(2) ?
P1 C11 C16 C19 . . . . 2.0(3) ?
C11 P1 C21 C26 . . . . -112.8(2) ?
C1 P1 C21 C26 . . . . -0.7(2) ?
Li1 P1 C21 C26 . . . . 83.3(2) ?
C11 P1 C21 C22 . . . . 74.28(17) ?
C1 P1 C21 C22 . . . . -173.68(15) ?
Li1 P1 C21 C22 . . . . -89.63(18) ?
C26 C21 C22 C23 . . . . 0.6(3) ?
P1 C21 C22 C23 . . . . 174.32(17) ?
C26 C21 C22 C27 . . . . -179.5(2) ?
P1 C21 C22 C27 . . . . -5.8(3) ?
C21 C22 C23 C24 . . . . -2.1(3) ?
C27 C22 C23 C24 . . . . 178.0(2) ?
C22 C23 C24 C25 . . . . 1.8(3) ?
C22 C23 C24 C28 . . . . -179.5(2) ?
C23 C24 C25 C26 . . . . -0.2(3) ?
C28 C24 C25 C26 . . . . -178.9(2) ?
C24 C25 C26 C21 . . . . -1.2(3) ?
C24 C25 C26 C29 . . . . 177.2(2) ?
C22 C21 C26 C25 . . . . 1.0(3) ?
P1 C21 C26 C25 . . . . -171.68(17) ?
C22 C21 C26 C29 . . . . -177.3(2) ?
P1 C21 C26 C29 . . . . 10.0(3) ?
C1 C2 B1 C41 . . . . 169.9(2) ?
Li1 C2 B1 C41 . . . . -100.5(2) ?
C1 C2 B1 C31 . . . . -8.6(3) ?
Li1 C2 B1 C31 . . . . 81.0(2) ?
C1 C2 B1 Li1 . . . . -89.6(2) ?
C2 B1 C31 C32 . . . . -71.4(3) ?
C41 B1 C31 C32 . . . . 109.9(2) ?
Li1 B1 C31 C32 . . . . -9.4(3) ?
C2 B1 C31 C36 . . . . 105.0(3) ?
C41 B1 C31 C36 . . . . -73.6(3) ?
Li1 B1 C31 C36 . . . . 167.1(2) ?
C36 C31 C32 C33 . . . . -0.7(3) ?
B1 C31 C32 C33 . . . . 176.1(2) ?
C36 C31 C32 F32 . . . . 179.5(2) ?
B1 C31 C32 F32 . . . . -3.7(3) ?
Li1 F32 C32 C31 . . . . 21.2(3) ?
Li1 F32 C32 C33 . . . . -158.7(2) ?
C31 C32 C33 F33 . . . . -179.7(2) ?
F32 C32 C33 F33 . . . . 0.1(3) ?
C31 C32 C33 C34 . . . . -0.1(4) ?
F32 C32 C33 C34 . . . . 179.7(2) ?
F33 C33 C34 F34 . . . . -0.2(4) ?
C32 C33 C34 F34 . . . . -179.7(2) ?
F33 C33 C34 C35 . . . . -179.8(2) ?
C32 C33 C34 C35 . . . . 0.7(4) ?
F34 C34 C35 F35 . . . . 0.0(4) ?
C33 C34 C35 F35 . . . . 179.6(2) ?
F34 C34 C35 C36 . . . . -179.9(2) ?
C33 C34 C35 C36 . . . . -0.3(4) ?
F35 C35 C36 F36 . . . . 1.1(4) ?
C34 C35 C36 F36 . . . . -179.0(3) ?
F35 C35 C36 C31 . . . . 179.4(2) ?
C34 C35 C36 C31 . . . . -0.7(4) ?
C32 C31 C36 F36 . . . . 179.4(2) ?
B1 C31 C36 F36 . . . . 2.7(4) ?
C32 C31 C36 C35 . . . . 1.1(4) ?
B1 C31 C36 C35 . . . . -175.6(2) ?
C2 B1 C41 C42 . . . . 128.1(2) ?
C31 B1 C41 C42 . . . . -53.3(3) ?
Li1 B1 C41 C42 . . . . 56.9(3) ?
C2 B1 C41 C46 . . . . -54.6(3) ?
C31 B1 C41 C46 . . . . 124.0(2) ?
Li1 B1 C41 C46 . . . . -125.8(2) ?
C46 C41 C42 F42 . . . . 179.46(19) ?
B1 C41 C42 F42 . . . . -3.0(3) ?
C46 C41 C42 C43 . . . . -0.6(3) ?
B1 C41 C42 C43 . . . . 177.0(2) ?
F42 C42 C43 F43 . . . . 1.8(3) ?
C41 C42 C43 F43 . . . . -178.2(2) ?
F42 C42 C43 C44 . . . . -179.2(2) ?
C41 C42 C43 C44 . . . . 0.9(4) ?
F43 C43 C44 F44 . . . . -0.4(4) ?
C42 C43 C44 F44 . . . . -179.5(2) ?
F43 C43 C44 C45 . . . . 178.3(2) ?
C42 C43 C44 C45 . . . . -0.8(4) ?
F44 C44 C45 F45 . . . . -0.1(3) ?
C43 C44 C45 F45 . . . . -178.9(2) ?
F44 C44 C45 C46 . . . . 179.2(2) ?
C43 C44 C45 C46 . . . . 0.4(4) ?
F45 C45 C46 F46 . . . . 0.9(3) ?
C44 C45 C46 F46 . . . . -178.4(2) ?
F45 C45 C46 C41 . . . . 179.2(2) ?
C44 C45 C46 C41 . . . . -0.1(4) ?
C42 C41 C46 F46 . . . . 178.34(18) ?
B1 C41 C46 F46 . . . . 0.8(3) ?
C42 C41 C46 C45 . . . . 0.2(3) ?
B1 C41 C46 C45 . . . . -177.4(2) ?
C55 N1 C51 C52 . . . . 42.5(4) ?
Li1 N1 C51 C52 . . . . -179.9(3) ?
C55 N1 C51 C57 . . . . 163.1(3) ?
Li1 N1 C51 C57 . . . . -59.2(4) ?
C55 N1 C51 C56 . . . . -81.2(4) ?
Li1 N1 C51 C56 . . . . 56.4(4) ?
N1 C51 C52 C53 . . . . -48.8(5) ?
C57 C51 C52 C53 . . . . -166.7(4) ?
C56 C51 C52 C53 . . . . 74.6(5) ?
C51 C52 C53 C54 . . . . 56.6(6) ?
C52 C53 C54 C55 . . . . -56.9(5) ?
C51 N1 C55 C58 . . . . 82.2(4) ?
Li1 N1 C55 C58 . . . . -55.4(4) ?
C51 N1 C55 C54 . . . . -42.7(5) ?
Li1 N1 C55 C54 . . . . 179.7(3) ?
C51 N1 C55 C59 . . . . -161.1(3) ?
Li1 N1 C55 C59 . . . . 61.3(3) ?
C53 C54 C55 N1 . . . . 49.8(5) ?
C53 C54 C55 C58 . . . . -74.8(5) ?
C53 C54 C55 C59 . . . . 166.3(4) ?
C55A N1A C51A C56A . . . . -153.1(12) ?
Li1 N1A C51A C56A . . . . 76.1(13) ?
C55A N1A C51A C52A . . . . -31.4(17) ?
Li1 N1A C51A C52A . . . . -162.2(10) ?
C55A N1A C51A C57A . . . . 86.6(15) ?
Li1 N1A C51A C57A . . . . -44.1(13) ?
N1A C51A C52A C53A . . . . 42.6(19) ?
C56A C51A C52A C53A . . . . 164.9(15) ?
C57A C51A C52A C53A . . . . -76.5(19) ?
C51A C52A C53A C54A . . . . -55.(2) ?
C52A C53A C54A C55A . . . . 54.(2) ?
C51A N1A C55A C54A . . . . 31.7(17) ?
Li1 N1A C55A C54A . . . . 163.2(10) ?
C51A N1A C55A C59A . . . . -89.8(15) ?
Li1 N1A C55A C59A . . . . 41.6(13) ?
C51A N1A C55A C58A . . . . 154.0(15) ?
Li1 N1A C55A C58A . . . . -74.5(14) ?
C53A C54A C55A N1A . . . . -42.2(19) ?
C53A C54A C55A C59A . . . . 79.3(18) ?
C53A C54A C55A C58A . . . . -162.3(17) ?
C66 C61 C62 C63 . . . . 2.0(14) ?
C67 C61 C62 C63 . . . . -179.6(9) ?
C61 C62 C63 C64 . . . . 1.3(14) ?
C62 C63 C64 C65 . . . . -4.2(14) ?
C63 C64 C65 C66 . . . . 4.3(16) ?
C64 C65 C66 C61 . . . . -1.3(17) ?
C62 C61 C66 C65 . . . . -2.0(16) ?
C67 C61 C66 C65 . . . . 179.5(9) ?
C66A C61A C62A C63A . . . . 7.(5) ?
C67A C61A C62A C63A . . . . -176.(3) ?
C61A C62A C63A C64A . . . . -3.(4) ?
C62A C63A C64A C65A . . . . 4.(3) ?
C63A C64A C65A C66A . . . . -10.(5) ?
C64A C65A C66A C61A . . . . 13.(5) ?
C62A C61A C66A C65A . . . . -11.(4) ?
C67A C61A C66A C65A . . . . 173.(2) ?

####################################################################### 
# 
# 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_erk9844
_database_code_depnum_ccdc_archive 'CCDC 2008240'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
;Organisch Chemisches Institut WWU University of Muenster
Germany
;
_audit_update_record             
;
2020-06-05 deposited with the CCDC.	2020-06-18 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2019.1-0'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H37 B F10 O2 P Rh'
_chemical_formula_iupac          ?
_chemical_formula_weight         872.37

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   11.1535(6)
_cell_length_b                   28.4831(16)
_cell_length_c                   12.0712(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.231(2)
_cell_angle_gamma                90
_cell_volume                     3773.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3915
_cell_measurement_theta_min      2.2325
_cell_measurement_theta_max      21.2517
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.103
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1768

_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;

SADABS-2016/2 Bruker AXS area detector scaling and absorption correction.
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Mo ImS'
_diffrn_source_type              'micro focus tube'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'MX mirror'

_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON III Diffractometer'
_diffrn_measurement_method       'phi / omega scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            63397
_diffrn_reflns_av_R_equivalents  0.1339
_diffrn_reflns_av_unetI/netI     0.0806
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14

_refine_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.

The hydrogen at C2 atom was refined freely.
;

_reflns_number_total             6914
_reflns_number_gt                5188
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1240
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_number_reflns         6914
_refine_ls_number_parameters     500
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0269P)²+6.3965P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.939
_refine_diff_density_min         -0.659
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0039(3)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.3526(5) 0.35211(17) 0.5315(4) 0.0259(10) Uani d . . . 1 . .
O O1 0.5668(3) 0.22089(12) 0.3203(3) 0.0424(8) Uani d . . . 1 . .
O O2 0.3734(3) 0.22628(11) 0.5962(3) 0.0404(8) Uani d . . . 1 . .
P P1 0.63352(9) 0.35435(4) 0.41480(9) 0.0229(2) Uani d . . . 1 . .
Rh Rh1 0.51781(3) 0.29597(2) 0.48162(3) 0.02422(13) Uani d . . . 1 . .
C C1 0.5184(4) 0.39688(15) 0.4408(4) 0.0255(9) Uani d . . . 1 . .
H H1A 0.553753 0.427844 0.465301 0.031 Uiso calc U . R 1 . .
H H1B 0.451677 0.40067 0.375308 0.031 Uiso calc U . R 1 . .
C C2 0.4788(4) 0.36893(15) 0.5375(4) 0.0236(9) Uani d . . . 1 . .
H H2 0.530(4) 0.3725(15) 0.602(4) 0.026(12) Uiso d . . . 1 . .
C C3 0.5533(4) 0.24815(17) 0.3865(4) 0.0308(10) Uani d . . . 1 . .
C C4 0.4207(4) 0.25372(15) 0.5519(4) 0.0291(10) Uani d . . . 1 . .
C C11 0.7676(4) 0.37524(15) 0.5118(3) 0.0250(9) Uani d . . . 1 . .
C C12 0.8248(4) 0.41708(15) 0.4843(3) 0.0250(9) Uani d . . . 1 . .
C C13 0.9245(4) 0.43424(15) 0.5590(4) 0.0276(9) Uani d . . . 1 . .
H H13 0.964927 0.461392 0.538452 0.033 Uiso calc U . R 1 . .
C C14 0.9672(4) 0.41339(15) 0.6618(4) 0.0269(9) Uani d . . . 1 . .
C C15 0.9094(4) 0.37288(15) 0.6885(4) 0.0283(10) Uani d . . . 1 . .
H H15 0.93689 0.358315 0.759299 0.034 Uiso calc U . R 1 . .
C C16 0.8118(4) 0.35270(15) 0.6148(3) 0.0243(9) Uani d . . . 1 . .
C C17 0.7846(4) 0.44431(16) 0.3765(4) 0.0309(10) Uani d . . . 1 . .
H H17A 0.820822 0.475758 0.384176 0.046 Uiso calc U . R 1 . .
H H17B 0.695614 0.446982 0.361585 0.046 Uiso calc U . R 1 . .
H H17C 0.81144 0.427844 0.313925 0.046 Uiso calc U . R 1 . .
C C18 1.0726(4) 0.43327(16) 0.7429(4) 0.0352(11) Uani d . . . 1 . .
H H18A 1.148186 0.428019 0.713953 0.053 Uiso calc U . R 1 . .
H H18B 1.07803 0.41773 0.816094 0.053 Uiso calc U . R 1 . .
H H18C 1.060388 0.467045 0.751729 0.053 Uiso calc U . R 1 . .
C C19 0.7622(4) 0.30668(16) 0.6515(4) 0.0310(10) Uani d . . . 1 . .
H H19A 0.810649 0.296839 0.723576 0.046 Uiso calc U . R 1 . .
H H19B 0.76669 0.282555 0.594533 0.046 Uiso calc U . R 1 . .
H H19C 0.677115 0.310958 0.660148 0.046 Uiso calc U . R 1 . .
C C21 0.6773(4) 0.34951(14) 0.2761(3) 0.0239(9) Uani d . . . 1 . .
C C22 0.7830(4) 0.32329(15) 0.2688(4) 0.0270(9) Uani d . . . 1 . .
C C23 0.8234(4) 0.32044(16) 0.1663(4) 0.0287(10) Uani d . . . 1 . .
H H23 0.895766 0.303427 0.162398 0.034 Uiso calc U . R 1 . .
C C24 0.7610(4) 0.34173(16) 0.0699(4) 0.0291(10) Uani d . . . 1 . .
C C25 0.6539(4) 0.36515(15) 0.0763(4) 0.0298(10) Uani d . . . 1 . .
H H25 0.608449 0.378415 0.00966 0.036 Uiso calc U . R 1 . .
C C26 0.6098(4) 0.37008(15) 0.1774(4) 0.0269(9) Uani d . . . 1 . .
C C27 0.8577(4) 0.29831(16) 0.3681(4) 0.0287(9) Uani d . . . 1 . .
H H27A 0.904263 0.272906 0.340977 0.043 Uiso calc U . R 1 . .
H H27B 0.803419 0.285188 0.415686 0.043 Uiso calc U . R 1 . .
H H27C 0.913959 0.320634 0.411963 0.043 Uiso calc U . R 1 . .
C C28 0.8110(4) 0.34002(18) -0.0388(4) 0.0367(11) Uani d . . . 1 . .
H H28A 0.744971 0.345832 -0.102527 0.055 Uiso calc U . R 1 . .
H H28B 0.846419 0.308991 -0.047019 0.055 Uiso calc U . R 1 . .
H H28C 0.874014 0.364116 -0.037226 0.055 Uiso calc U . R 1 . .
C C29 0.4918(4) 0.39681(18) 0.1728(4) 0.0358(11) Uani d . . . 1 . .
H H29A 0.461769 0.40714 0.095445 0.054 Uiso calc U . R 1 . .
H H29B 0.506084 0.424249 0.222395 0.054 Uiso calc U . R 1 . .
H H29C 0.431125 0.376343 0.197742 0.054 Uiso calc U . R 1 . .
C C31 0.2959(4) 0.33619(14) 0.6390(4) 0.0246(9) Uani d . . . 1 . .
C C32 0.3390(4) 0.35168(15) 0.7486(4) 0.0286(10) Uani d . . . 1 . .
F F32 0.4376(2) 0.38022(9) 0.7706(2) 0.0333(6) Uani d . . . 1 . .
C C33 0.2853(4) 0.34067(16) 0.8387(4) 0.0301(10) Uani d . . . 1 . .
F F33 0.3295(3) 0.35784(10) 0.9424(2) 0.0434(7) Uani d . . . 1 . .
C C34 0.1838(4) 0.31222(16) 0.8240(4) 0.0309(10) Uani d . . . 1 . .
F F34 0.1283(3) 0.30170(10) 0.9107(2) 0.0424(7) Uani d . . . 1 . .
C C35 0.1373(4) 0.29583(15) 0.7175(4) 0.0272(9) Uani d . . . 1 . .
F F35 0.0386(2) 0.26771(9) 0.7032(2) 0.0361(6) Uani d . . . 1 . .
C C36 0.1936(4) 0.30761(15) 0.6293(3) 0.0257(9) Uani d . . . 1 . .
F F36 0.1447(2) 0.28971(9) 0.5277(2) 0.0333(6) Uani d . . . 1 . .
C C41 0.2532(4) 0.36337(15) 0.4199(3) 0.0249(9) Uani d . . . 1 . .
C C42 0.2201(4) 0.33666(15) 0.3231(4) 0.0277(9) Uani d . . . 1 . .
F F42 0.2648(2) 0.29272(9) 0.3184(2) 0.0332(6) Uani d . . . 1 . .
C C43 0.1425(4) 0.35252(16) 0.2278(4) 0.0284(10) Uani d . . . 1 . .
F F43 0.1177(2) 0.32504(9) 0.1363(2) 0.0364(6) Uani d . . . 1 . .
C C44 0.0903(4) 0.39556(16) 0.2281(4) 0.0311(10) Uani d . . . 1 . .
F F44 0.0146(2) 0.41182(10) 0.1371(2) 0.0406(7) Uani d . . . 1 . .
C C45 0.1162(4) 0.42321(16) 0.3234(4) 0.0324(10) Uani d . . . 1 . .
F F45 0.0663(2) 0.46623(9) 0.3243(2) 0.0408(7) Uani d . . . 1 . .
C C46 0.1979(4) 0.40695(15) 0.4152(4) 0.0279(10) Uani d . . . 1 . .
F F46 0.2234(2) 0.43606(9) 0.5055(2) 0.0364(6) Uani d . . . 1 . .
C C51 0.6258(6) 0.4792(2) 0.6896(5) 0.0523(14) Uani d . . . 1 . .
H H51A 0.62495 0.513088 0.675066 0.078 Uiso calc U . R 1 . .
H H51B 0.547424 0.46561 0.654849 0.078 Uiso calc U . R 1 . .
H H51C 0.691342 0.464555 0.657376 0.078 Uiso calc U . R 1 . .
C C52 0.6473(5) 0.4705(2) 0.8164(5) 0.0504(14) Uani d . . . 1 . .
H H52A 0.575275 0.481551 0.846603 0.061 Uiso calc U . R 1 . .
H H52B 0.655545 0.43635 0.830505 0.061 Uiso calc U . R 1 . .
C C53 0.7598(5) 0.4951(2) 0.8787(5) 0.0523(14) Uani d . . . 1 . .
H H53A 0.830775 0.485499 0.845019 0.063 Uiso calc U . R 1 . .
H H53B 0.749264 0.529421 0.86755 0.063 Uiso calc U . R 1 . .
C C54 0.7874(5) 0.4851(2) 1.0036(5) 0.0547(15) Uani d . . . 1 . .
H H54A 0.866467 0.499721 1.035598 0.066 Uiso calc U . R 1 . .
H H54B 0.796508 0.450711 1.014532 0.066 Uiso calc U . R 1 . .
C C55 0.6921(5) 0.5024(2) 1.0685(5) 0.0554(15) Uani d . . . 1 . .
H H55A 0.67683 0.53589 1.052956 0.083 Uiso calc U . R 1 . .
H H55B 0.7212 0.497928 1.149258 0.083 Uiso calc U . R 1 . .
H H55C 0.616381 0.48477 1.045292 0.083 Uiso calc U . R 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 C2 . 1.476(7) ?
B1 C31 . 1.607(6) ?
B1 C41 . 1.618(6) ?
B1 Rh1 . 2.590(5) ?
O1 C3 . 1.144(5) ?
O2 C4 . 1.129(5) ?
P1 C11 . 1.828(4) ?
P1 C21 . 1.831(4) ?
P1 C1 . 1.833(4) ?
P1 Rh1 . 2.3348(11) ?
Rh1 C3 . 1.868(5) ?
Rh1 C4 . 1.915(5) ?
Rh1 C2 . 2.251(4) ?
C1 C2 . 1.542(6) ?
C1 H1A . 0.99 ?
C1 H1B . 0.99 ?
C2 H2 . 0.88(5) ?
C11 C16 . 1.408(6) ?
C11 C12 . 1.419(6) ?
C12 C13 . 1.390(6) ?
C12 C17 . 1.513(6) ?
C13 C14 . 1.383(6) ?
C13 H13 . 0.95 ?
C14 C15 . 1.388(6) ?
C14 C18 . 1.500(6) ?
C15 C16 . 1.401(6) ?
C15 H15 . 0.95 ?
C16 C19 . 1.519(6) ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C21 C22 . 1.411(6) ?
C21 C26 . 1.419(6) ?
C22 C23 . 1.392(6) ?
C22 C27 . 1.511(6) ?
C23 C24 . 1.385(6) ?
C23 H23 . 0.95 ?
C24 C25 . 1.383(6) ?
C24 C28 . 1.515(6) ?
C25 C26 . 1.401(6) ?
C25 H25 . 0.95 ?
C26 C29 . 1.513(6) ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
C31 C36 . 1.389(6) ?
C31 C32 . 1.396(6) ?
C32 F32 . 1.355(5) ?
C32 C33 . 1.369(6) ?
C33 F33 . 1.352(5) ?
C33 C34 . 1.378(6) ?
C34 F34 . 1.341(5) ?
C34 C35 . 1.379(6) ?
C35 F35 . 1.348(5) ?
C35 C36 . 1.369(6) ?
C36 F36 . 1.351(5) ?
C41 C46 . 1.383(6) ?
C41 C42 . 1.389(6) ?
C42 F42 . 1.352(5) ?
C42 C43 . 1.386(6) ?
C43 F43 . 1.342(5) ?
C43 C44 . 1.358(6) ?
C44 F44 . 1.343(5) ?
C44 C45 . 1.381(7) ?
C45 F45 . 1.347(5) ?
C45 C46 . 1.383(6) ?
C46 F46 . 1.359(5) ?
C51 C52 . 1.527(8) ?
C51 H51A . 0.98 ?
C51 H51B . 0.98 ?
C51 H51C . 0.98 ?
C52 C53 . 1.516(8) ?
C52 H52A . 0.99 ?
C52 H52B . 0.99 ?
C53 C54 . 1.512(8) ?
C53 H53A . 0.99 ?
C53 H53B . 0.99 ?
C54 C55 . 1.512(8) ?
C54 H54A . 0.99 ?
C54 H54B . 0.99 ?
C55 H55A . 0.98 ?
C55 H55B . 0.98 ?
C55 H55C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 B1 C31 . . 124.1(4) ?
C2 B1 C41 . . 118.9(4) ?
C31 B1 C41 . . 114.7(4) ?
C2 B1 Rh1 . . 60.0(2) ?
C31 B1 Rh1 . . 114.3(3) ?
C41 B1 Rh1 . . 109.8(3) ?
C11 P1 C21 . . 106.84(19) ?
C11 P1 C1 . . 101.17(19) ?
C21 P1 C1 . . 121.01(19) ?
C11 P1 Rh1 . . 116.75(14) ?
C21 P1 Rh1 . . 121.07(14) ?
C1 P1 Rh1 . . 87.97(13) ?
C3 Rh1 C4 . . 90.68(19) ?
C3 Rh1 C2 . . 158.52(17) ?
C4 Rh1 C2 . . 107.02(16) ?
C3 Rh1 P1 . . 96.71(14) ?
C4 Rh1 P1 . . 172.50(13) ?
C2 Rh1 P1 . . 66.06(11) ?
C3 Rh1 B1 . . 146.09(17) ?
C4 Rh1 B1 . . 78.67(17) ?
C2 Rh1 B1 . . 34.61(15) ?
P1 Rh1 B1 . . 95.75(11) ?
C2 C1 P1 . . 95.3(3) ?
C2 C1 H1A . . 112.7 ?
P1 C1 H1A . . 112.7 ?
C2 C1 H1B . . 112.7 ?
P1 C1 H1B . . 112.7 ?
H1A C1 H1B . . 110.2 ?
B1 C2 C1 . . 121.9(4) ?
B1 C2 Rh1 . . 85.3(3) ?
C1 C2 Rh1 . . 98.8(3) ?
B1 C2 H2 . . 123.(3) ?
C1 C2 H2 . . 112.(3) ?
Rh1 C2 H2 . . 104.(3) ?
O1 C3 Rh1 . . 173.3(4) ?
O2 C4 Rh1 . . 173.3(4) ?
C16 C11 C12 . . 119.2(4) ?
C16 C11 P1 . . 122.4(3) ?
C12 C11 P1 . . 118.3(3) ?
C13 C12 C11 . . 119.0(4) ?
C13 C12 C17 . . 117.2(4) ?
C11 C12 C17 . . 123.7(4) ?
C14 C13 C12 . . 122.7(4) ?
C14 C13 H13 . . 118.7 ?
C12 C13 H13 . . 118.7 ?
C13 C14 C15 . . 117.7(4) ?
C13 C14 C18 . . 121.9(4) ?
C15 C14 C18 . . 120.3(4) ?
C14 C15 C16 . . 122.3(4) ?
C14 C15 H15 . . 118.8 ?
C16 C15 H15 . . 118.8 ?
C15 C16 C11 . . 119.0(4) ?
C15 C16 C19 . . 116.8(4) ?
C11 C16 C19 . . 124.2(4) ?
C12 C17 H17A . . 109.5 ?
C12 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C12 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C14 C18 H18A . . 109.5 ?
C14 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C14 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C16 C19 H19A . . 109.5 ?
C16 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C16 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C22 C21 C26 . . 119.4(4) ?
C22 C21 P1 . . 117.3(3) ?
C26 C21 P1 . . 123.3(3) ?
C23 C22 C21 . . 119.5(4) ?
C23 C22 C27 . . 117.2(4) ?
C21 C22 C27 . . 123.3(4) ?
C24 C23 C22 . . 121.8(4) ?
C24 C23 H23 . . 119.1 ?
C22 C23 H23 . . 119.1 ?
C25 C24 C23 . . 118.3(4) ?
C25 C24 C28 . . 121.2(4) ?
C23 C24 C28 . . 120.4(4) ?
C24 C25 C26 . . 122.5(4) ?
C24 C25 H25 . . 118.7 ?
C26 C25 H25 . . 118.7 ?
C25 C26 C21 . . 118.3(4) ?
C25 C26 C29 . . 117.2(4) ?
C21 C26 C29 . . 124.5(4) ?
C22 C27 H27A . . 109.5 ?
C22 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C22 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C24 C28 H28A . . 109.5 ?
C24 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C24 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C26 C29 H29A . . 109.5 ?
C26 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C26 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C36 C31 C32 . . 113.9(4) ?
C36 C31 B1 . . 122.2(4) ?
C32 C31 B1 . . 123.8(4) ?
F32 C32 C33 . . 115.9(4) ?
F32 C32 C31 . . 120.4(4) ?
C33 C32 C31 . . 123.7(4) ?
F33 C33 C32 . . 120.9(4) ?
F33 C33 C34 . . 119.2(4) ?
C32 C33 C34 . . 119.9(4) ?
F34 C34 C33 . . 120.9(4) ?
F34 C34 C35 . . 120.2(4) ?
C33 C34 C35 . . 118.9(4) ?
F35 C35 C36 . . 121.5(4) ?
F35 C35 C34 . . 118.9(4) ?
C36 C35 C34 . . 119.6(4) ?
F36 C36 C35 . . 116.5(4) ?
F36 C36 C31 . . 119.4(4) ?
C35 C36 C31 . . 124.1(4) ?
C46 C41 C42 . . 114.0(4) ?
C46 C41 B1 . . 116.6(4) ?
C42 C41 B1 . . 129.3(4) ?
F42 C42 C43 . . 116.6(4) ?
F42 C42 C41 . . 119.8(4) ?
C43 C42 C41 . . 123.6(4) ?
F43 C43 C44 . . 120.2(4) ?
F43 C43 C42 . . 120.0(4) ?
C44 C43 C42 . . 119.8(4) ?
F44 C44 C43 . . 121.1(4) ?
F44 C44 C45 . . 119.5(4) ?
C43 C44 C45 . . 119.4(4) ?
F45 C45 C44 . . 120.0(4) ?
F45 C45 C46 . . 120.8(4) ?
C44 C45 C46 . . 119.1(4) ?
F46 C46 C45 . . 116.9(4) ?
F46 C46 C41 . . 119.1(4) ?
C45 C46 C41 . . 124.0(4) ?
C52 C51 H51A . . 109.5 ?
C52 C51 H51B . . 109.5 ?
H51A C51 H51B . . 109.5 ?
C52 C51 H51C . . 109.5 ?
H51A C51 H51C . . 109.5 ?
H51B C51 H51C . . 109.5 ?
C53 C52 C51 . . 113.0(5) ?
C53 C52 H52A . . 109.0 ?
C51 C52 H52A . . 109.0 ?
C53 C52 H52B . . 109.0 ?
C51 C52 H52B . . 109.0 ?
H52A C52 H52B . . 107.8 ?
C54 C53 C52 . . 114.3(5) ?
C54 C53 H53A . . 108.7 ?
C52 C53 H53A . . 108.7 ?
C54 C53 H53B . . 108.7 ?
C52 C53 H53B . . 108.7 ?
H53A C53 H53B . . 107.6 ?
C53 C54 C55 . . 114.7(5) ?
C53 C54 H54A . . 108.6 ?
C55 C54 H54A . . 108.6 ?
C53 C54 H54B . . 108.6 ?
C55 C54 H54B . . 108.6 ?
H54A C54 H54B . . 107.6 ?
C54 C55 H55A . . 109.5 ?
C54 C55 H55B . . 109.5 ?
H55A C55 H55B . . 109.5 ?
C54 C55 H55C . . 109.5 ?
H55A C55 H55C . . 109.5 ?
H55B C55 H55C . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C11 P1 C1 C2 . . . . -88.6(3) ?
C21 P1 C1 C2 . . . . 153.8(3) ?
Rh1 P1 C1 C2 . . . . 28.3(2) ?
C31 B1 C2 C1 . . . . -161.9(4) ?
C41 B1 C2 C1 . . . . 0.0(6) ?
Rh1 B1 C2 C1 . . . . 97.5(4) ?
C31 B1 C2 Rh1 . . . . 100.6(4) ?
C41 B1 C2 Rh1 . . . . -97.4(4) ?
P1 C1 C2 B1 . . . . -119.8(4) ?
P1 C1 C2 Rh1 . . . . -29.8(2) ?
C21 P1 C11 C16 . . . . -129.1(3) ?
C1 P1 C11 C16 . . . . 103.5(4) ?
Rh1 P1 C11 C16 . . . . 10.1(4) ?
C21 P1 C11 C12 . . . . 54.2(4) ?
C1 P1 C11 C12 . . . . -73.2(3) ?
Rh1 P1 C11 C12 . . . . -166.6(3) ?
C16 C11 C12 C13 . . . . 1.2(6) ?
P1 C11 C12 C13 . . . . 178.0(3) ?
C16 C11 C12 C17 . . . . -179.7(4) ?
P1 C11 C12 C17 . . . . -2.9(6) ?
C11 C12 C13 C14 . . . . -3.1(6) ?
C17 C12 C13 C14 . . . . 177.7(4) ?
C12 C13 C14 C15 . . . . 2.1(6) ?
C12 C13 C14 C18 . . . . -178.1(4) ?
C13 C14 C15 C16 . . . . 0.8(6) ?
C18 C14 C15 C16 . . . . -179.1(4) ?
C14 C15 C16 C11 . . . . -2.5(6) ?
C14 C15 C16 C19 . . . . 176.2(4) ?
C12 C11 C16 C15 . . . . 1.5(6) ?
P1 C11 C16 C15 . . . . -175.2(3) ?
C12 C11 C16 C19 . . . . -177.2(4) ?
P1 C11 C16 C19 . . . . 6.2(6) ?
C11 P1 C21 C22 . . . . 52.5(4) ?
C1 P1 C21 C22 . . . . 167.2(3) ?
Rh1 P1 C21 C22 . . . . -84.5(3) ?
C11 P1 C21 C26 . . . . -128.4(4) ?
C1 P1 C21 C26 . . . . -13.7(4) ?
Rh1 P1 C21 C26 . . . . 94.6(4) ?
C26 C21 C22 C23 . . . . 3.9(6) ?
P1 C21 C22 C23 . . . . -176.9(3) ?
C26 C21 C22 C27 . . . . -177.2(4) ?
P1 C21 C22 C27 . . . . 1.9(6) ?
C21 C22 C23 C24 . . . . -1.7(7) ?
C27 C22 C23 C24 . . . . 179.4(4) ?
C22 C23 C24 C25 . . . . -1.9(7) ?
C22 C23 C24 C28 . . . . 176.9(4) ?
C23 C24 C25 C26 . . . . 3.3(7) ?
C28 C24 C25 C26 . . . . -175.5(4) ?
C24 C25 C26 C21 . . . . -1.0(6) ?
C24 C25 C26 C29 . . . . 179.6(4) ?
C22 C21 C26 C25 . . . . -2.7(6) ?
P1 C21 C26 C25 . . . . 178.3(3) ?
C22 C21 C26 C29 . . . . 176.7(4) ?
P1 C21 C26 C29 . . . . -2.4(6) ?
C2 B1 C31 C36 . . . . -159.6(4) ?
C41 B1 C31 C36 . . . . 37.7(6) ?
Rh1 B1 C31 C36 . . . . -90.5(4) ?
C2 B1 C31 C32 . . . . 24.3(7) ?
C41 B1 C31 C32 . . . . -138.3(4) ?
Rh1 B1 C31 C32 . . . . 93.5(4) ?
C36 C31 C32 F32 . . . . -179.3(4) ?
B1 C31 C32 F32 . . . . -3.0(6) ?
C36 C31 C32 C33 . . . . -1.1(6) ?
B1 C31 C32 C33 . . . . 175.3(4) ?
F32 C32 C33 F33 . . . . 0.2(6) ?
C31 C32 C33 F33 . . . . -178.1(4) ?
F32 C32 C33 C34 . . . . 179.3(4) ?
C31 C32 C33 C34 . . . . 1.0(7) ?
F33 C33 C34 F34 . . . . 0.4(7) ?
C32 C33 C34 F34 . . . . -178.7(4) ?
F33 C33 C34 C35 . . . . 178.3(4) ?
C32 C33 C34 C35 . . . . -0.8(7) ?
F34 C34 C35 F35 . . . . -2.6(6) ?
C33 C34 C35 F35 . . . . 179.5(4) ?
F34 C34 C35 C36 . . . . 178.7(4) ?
C33 C34 C35 C36 . . . . 0.8(7) ?
F35 C35 C36 F36 . . . . 0.2(6) ?
C34 C35 C36 F36 . . . . 178.9(4) ?
F35 C35 C36 C31 . . . . -179.6(4) ?
C34 C35 C36 C31 . . . . -1.0(7) ?
C32 C31 C36 F36 . . . . -178.8(4) ?
B1 C31 C36 F36 . . . . 4.8(6) ?
C32 C31 C36 C35 . . . . 1.1(6) ?
B1 C31 C36 C35 . . . . -175.3(4) ?
C2 B1 C41 C46 . . . . -83.3(5) ?
C31 B1 C41 C46 . . . . 80.3(5) ?
Rh1 B1 C41 C46 . . . . -149.3(3) ?
C2 B1 C41 C42 . . . . 91.9(6) ?
C31 B1 C41 C42 . . . . -104.5(5) ?
Rh1 B1 C41 C42 . . . . 25.9(6) ?
C46 C41 C42 F42 . . . . -177.9(4) ?
B1 C41 C42 F42 . . . . 6.8(7) ?
C46 C41 C42 C43 . . . . 2.5(6) ?
B1 C41 C42 C43 . . . . -172.8(4) ?
F42 C42 C43 F43 . . . . -1.5(6) ?
C41 C42 C43 F43 . . . . 178.1(4) ?
F42 C42 C43 C44 . . . . 177.3(4) ?
C41 C42 C43 C44 . . . . -3.1(7) ?
F43 C43 C44 F44 . . . . -1.0(6) ?
C42 C43 C44 F44 . . . . -179.9(4) ?
F43 C43 C44 C45 . . . . 179.5(4) ?
C42 C43 C44 C45 . . . . 0.6(7) ?
F44 C44 C45 F45 . . . . -0.4(6) ?
C43 C44 C45 F45 . . . . 179.1(4) ?
F44 C44 C45 C46 . . . . -177.5(4) ?
C43 C44 C45 C46 . . . . 2.0(7) ?
F45 C45 C46 F46 . . . . 0.8(6) ?
C44 C45 C46 F46 . . . . 177.9(4) ?
F45 C45 C46 C41 . . . . -179.6(4) ?
C44 C45 C46 C41 . . . . -2.5(7) ?
C42 C41 C46 F46 . . . . 179.8(4) ?
B1 C41 C46 F46 . . . . -4.2(6) ?
C42 C41 C46 C45 . . . . 0.2(6) ?
B1 C41 C46 C45 . . . . 176.2(4) ?
C51 C52 C53 C54 . . . . -176.8(5) ?
C52 C53 C54 C55 . . . . -64.2(7) ?

####################################################################### 
# 
# 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_erk8821
_database_code_depnum_ccdc_archive 'CCDC 1960304'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
;Organisch Chemisches Institut WWU University of Muenster
Germany
;
_audit_update_record             
;
2019-10-19 deposited with the CCDC.	2020-06-18 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.1-0'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H27 B2 F20 P'
_chemical_formula_iupac          ?
_chemical_formula_weight         988.24

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4373(3)
_cell_length_b                   11.5018(3)
_cell_length_c                   20.0520(6)
_cell_angle_alpha                101.416(2)
_cell_angle_beta                 99.845(2)
_cell_angle_gamma                98.080(2)
_cell_volume                     2286.61(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9943
_cell_measurement_theta_min      4.1238
_cell_measurement_theta_max      68.3295
_cell_measurement_temperature    104.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.087
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             992

_exptl_absorpt_coefficient_mu    1.565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/5, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_T_max  0.88

_exptl_special_details           
;
;

_diffrn_ambient_temperature      104.(2)

_diffrn_source                   'Cu ImS'
_diffrn_source_type              'micro focus tube'

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'MX mirror'

_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            24980
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_theta_min         4.12
_diffrn_reflns_theta_max         68.40
_diffrn_reflns_theta_full        68.40
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24

_refine_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.

A badly disordered pentane molecule was found in the 
asymmetrical unit and could not be satisfactorily refined. The program 
SQUEEZE (Spek, A.L. (2015). Acta Cryst. C71, 9-18) was therefore used to
remove mathematically the effect of the solvent.
The quoted formula and derived parameters are not included the squeezed
solvent molecule.
;

_reflns_number_total             8162
_reflns_number_gt                6547
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1157
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_number_reflns         8162
_refine_ls_number_parameters     618
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0487P)²+1.9349P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.196
_refine_diff_density_min         -0.421
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'

_computing_data_collection       
;

APEX3 v2016.1-0 (Bruker AXS Inc., 2016)
;
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.4451(2) 0.2509(2) 0.75805(13) 0.0223(5) Uani d . . . 1 . .
H H1D 0.4583 0.2758 0.8093 0.027 Uiso calc U . R 1 . .
H H1E 0.5213 0.2146 0.7462 0.027 Uiso calc U . R 1 . .
C C11 0.2888(2) 0.0843(2) 0.63139(12) 0.0226(5) Uani d . . . 1 . .
C C21 0.2415(2) 0.0237(2) 0.76452(13) 0.0241(5) Uani d . . . 1 . .
P P1 0.29109(6) 0.14323(5) 0.72228(3) 0.02012(14) Uani d . . . 1 . .
H H1C 0.201(2) 0.208(2) 0.7247(12) 0.010(5) Uiso d . . . 1 . .
B B1 0.5633(2) 0.4549(2) 0.73223(14) 0.0188(5) Uani d . . . 1 . .
H H1B 0.520(3) 0.545(2) 0.7586(15) 0.030(7) Uiso d . . . 1 . .
B B2 0.4015(2) 0.4848(2) 0.76347(14) 0.0200(5) Uani d . . . 1 . .
C C2 0.4323(2) 0.3588(2) 0.72547(12) 0.0203(5) Uani d . . . 1 . .
H H2 0.3818 0.3327 0.6763 0.024 Uiso calc U . R 1 . .
C C12 0.2055(2) 0.1193(2) 0.57817(13) 0.0240(5) Uani d . . . 1 . .
C C13 0.2049(2) 0.0667(2) 0.50961(13) 0.0280(5) Uani d . . . 1 . .
H H13 0.149 0.0896 0.4737 0.034 Uiso calc U . R 1 . .
C C14 0.2826(3) -0.0180(2) 0.49135(14) 0.0312(6) Uani d . . . 1 . .
C C15 0.3667(3) -0.0482(2) 0.54483(14) 0.0296(6) Uani d . . . 1 . .
H H15 0.4222 -0.1045 0.5331 0.036 Uiso calc U . R 1 . .
C C16 0.3718(2) 0.0008(2) 0.61401(13) 0.0248(5) Uani d . . . 1 . .
C C17 0.1194(3) 0.2134(2) 0.59055(14) 0.0291(6) Uani d . . . 1 . .
H H17A 0.1754 0.2932 0.6083 0.044 Uiso calc U . R 1 . .
H H17B 0.0668 0.1957 0.6246 0.044 Uiso calc U . R 1 . .
H H17C 0.0603 0.2121 0.5467 0.044 Uiso calc U . R 1 . .
C C18 0.2750(3) -0.0772(3) 0.41683(15) 0.0436(7) Uani d . . . 1 . .
H H18A 0.2021 -0.1465 0.4021 0.065 Uiso calc U . R 1 . .
H H18B 0.3584 -0.1047 0.4119 0.065 Uiso calc U . R 1 . .
H H18C 0.2597 -0.0192 0.3878 0.065 Uiso calc U . R 1 . .
C C19 0.4667(3) -0.0376(2) 0.66753(14) 0.0296(6) Uani d . . . 1 . .
H H19A 0.5039 -0.1046 0.6446 0.044 Uiso calc U . R 1 . .
H H19B 0.4196 -0.0638 0.7018 0.044 Uiso calc U . R 1 . .
H H19C 0.5382 0.0304 0.691 0.044 Uiso calc U . R 1 . .
C C22 0.1118(3) -0.0424(2) 0.73780(13) 0.0274(5) Uani d . . . 1 . .
C C23 0.0681(3) -0.1368(2) 0.76648(15) 0.0323(6) Uani d . . . 1 . .
H H23 -0.0185 -0.1823 0.7481 0.039 Uiso calc U . R 1 . .
C C24 0.1464(3) -0.1671(2) 0.82114(15) 0.0357(6) Uani d . . . 1 . .
C C25 0.2712(3) -0.0991(2) 0.84750(15) 0.0351(6) Uani d . . . 1 . .
H H25 0.3245 -0.1179 0.8859 0.042 Uiso calc U . R 1 . .
C C26 0.3229(3) -0.0044(2) 0.82060(13) 0.0273(5) Uani d . . . 1 . .
C C27 0.0169(3) -0.0144(3) 0.68011(15) 0.0360(6) Uani d . . . 1 . .
H H27A -0.0694 -0.0665 0.6729 0.054 Uiso calc U . R 1 . .
H H27B 0.0511 -0.0287 0.6372 0.054 Uiso calc U . R 1 . .
H H27C 0.0072 0.0702 0.6926 0.054 Uiso calc U . R 1 . .
C C28 0.0958(3) -0.2695(3) 0.85222(19) 0.0517(9) Uani d . . . 1 . .
H H28A 0.0931 -0.2379 0.901 0.078 Uiso calc U . R 1 . .
H H28B 0.1549 -0.3286 0.8495 0.078 Uiso calc U . R 1 . .
H H28C 0.0067 -0.3083 0.8264 0.078 Uiso calc U . R 1 . .
C C29 0.4606(3) 0.0628(3) 0.85444(15) 0.0366(6) Uani d . . . 1 . .
H H29A 0.4559 0.1422 0.8817 0.055 Uiso calc U . R 1 . .
H H29B 0.5114 0.0728 0.8185 0.055 Uiso calc U . R 1 . .
H H29C 0.5041 0.017 0.8851 0.055 Uiso calc U . R 1 . .
C C31 0.6005(2) 0.4887(2) 0.66247(12) 0.0199(5) Uani d . . . 1 . .
C C32 0.5780(2) 0.4075(2) 0.59853(13) 0.0221(5) Uani d . . . 1 . .
F F32 0.51657(14) 0.29246(12) 0.58975(7) 0.0275(3) Uani d . . . 1 . .
C C33 0.6165(2) 0.4371(2) 0.54038(13) 0.0265(5) Uani d . . . 1 . .
F F33 0.59313(16) 0.35415(14) 0.47995(8) 0.0361(4) Uani d . . . 1 . .
C C34 0.6781(2) 0.5527(2) 0.54419(14) 0.0282(6) Uani d . . . 1 . .
F F34 0.71409(15) 0.58325(15) 0.48778(8) 0.0391(4) Uani d . . . 1 . .
C C35 0.7020(2) 0.6365(2) 0.60591(14) 0.0267(5) Uani d . . . 1 . .
F F35 0.76010(15) 0.75090(14) 0.61027(8) 0.0362(4) Uani d . . . 1 . .
C C36 0.6663(2) 0.6027(2) 0.66352(13) 0.0226(5) Uani d . . . 1 . .
F F36 0.69873(14) 0.68738(12) 0.72391(7) 0.0280(3) Uani d . . . 1 . .
C C41 0.6947(2) 0.4476(2) 0.78646(12) 0.0207(5) Uani d . . . 1 . .
C C42 0.7608(2) 0.3516(2) 0.76803(13) 0.0250(5) Uani d . . . 1 . .
F F42 0.71187(14) 0.26926(12) 0.70807(8) 0.0305(3) Uani d . . . 1 . .
C C43 0.8776(2) 0.3382(2) 0.80713(14) 0.0302(6) Uani d . . . 1 . .
F F43 0.93597(15) 0.24392(15) 0.78602(9) 0.0410(4) Uani d . . . 1 . .
C C44 0.9344(2) 0.4217(3) 0.86782(14) 0.0322(6) Uani d . . . 1 . .
F F44 1.04846(15) 0.41054(18) 0.90640(9) 0.0469(5) Uani d . . . 1 . .
C C45 0.8745(2) 0.5183(3) 0.88841(13) 0.0308(6) Uani d . . . 1 . .
F F45 0.93162(15) 0.60164(16) 0.94657(8) 0.0402(4) Uani d . . . 1 . .
C C46 0.7578(2) 0.5298(2) 0.84751(12) 0.0233(5) Uani d . . . 1 . .
F F46 0.70736(14) 0.62896(13) 0.86908(7) 0.0302(3) Uani d . . . 1 . .
C C51 0.3984(2) 0.5245(2) 0.84497(12) 0.0220(5) Uani d . . . 1 . .
C C52 0.4407(2) 0.6447(2) 0.87972(13) 0.0260(5) Uani d . . . 1 . .
F F52 0.48635(15) 0.72519(12) 0.84482(8) 0.0315(3) Uani d . . . 1 . .
C C53 0.4375(3) 0.6901(2) 0.94834(13) 0.0307(6) Uani d . . . 1 . .
F F53 0.48084(18) 0.80681(14) 0.97835(8) 0.0436(4) Uani d . . . 1 . .
C C54 0.3880(3) 0.6122(3) 0.98612(13) 0.0306(6) Uani d . . . 1 . .
F F54 0.38474(17) 0.65325(16) 1.05332(8) 0.0423(4) Uani d . . . 1 . .
C C55 0.3426(2) 0.4930(2) 0.95445(13) 0.0274(5) Uani d . . . 1 . .
F F55 0.29574(14) 0.41711(15) 0.99123(8) 0.0345(4) Uani d . . . 1 . .
C C56 0.3466(2) 0.4517(2) 0.88528(13) 0.0242(5) Uani d . . . 1 . .
F F56 0.29418(14) 0.33401(12) 0.85779(7) 0.0282(3) Uani d . . . 1 . .
C C61 0.2912(2) 0.5377(2) 0.71695(12) 0.0196(5) Uani d . . . 1 . .
C C62 0.3101(2) 0.6287(2) 0.68136(13) 0.0215(5) Uani d . . . 1 . .
F F62 0.43282(13) 0.68838(12) 0.68585(8) 0.0287(3) Uani d . . . 1 . .
C C63 0.2084(2) 0.6623(2) 0.63990(13) 0.0261(5) Uani d . . . 1 . .
F F63 0.23198(14) 0.75037(14) 0.60632(9) 0.0358(4) Uani d . . . 1 . .
C C64 0.0801(2) 0.6068(2) 0.63364(15) 0.0310(6) Uani d . . . 1 . .
F F64 -0.01858(15) 0.63903(17) 0.59322(10) 0.0481(5) Uani d . . . 1 . .
C C65 0.0545(2) 0.5184(2) 0.66979(15) 0.0300(6) Uani d . . . 1 . .
F F65 -0.07075(14) 0.46414(16) 0.66480(10) 0.0483(5) Uani d . . . 1 . .
C C66 0.1587(2) 0.4878(2) 0.71020(13) 0.0236(5) Uani d . . . 1 . .
F F66 0.12808(13) 0.40093(13) 0.74461(8) 0.0307(3) Uani d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.524(3) ?
C1 P1 . 1.824(2) ?
C1 H1D . 0.99 ?
C1 H1E . 0.99 ?
C11 C16 . 1.414(3) ?
C11 C12 . 1.417(3) ?
C11 P1 . 1.809(2) ?
C21 C26 . 1.410(4) ?
C21 C22 . 1.413(3) ?
C21 P1 . 1.813(2) ?
P1 H1C . 1.28(2) ?
B1 C2 . 1.601(3) ?
B1 C31 . 1.617(3) ?
B1 C41 . 1.621(3) ?
B1 B2 . 1.950(4) ?
B1 H1B . 1.25(3) ?
B2 C2 . 1.601(3) ?
B2 C51 . 1.615(4) ?
B2 C61 . 1.619(3) ?
B2 H1B . 1.36(3) ?
C2 H2 . 1.0 ?
C12 C13 . 1.386(4) ?
C12 C17 . 1.511(4) ?
C13 C14 . 1.386(4) ?
C13 H13 . 0.95 ?
C14 C15 . 1.397(4) ?
C14 C18 . 1.498(4) ?
C15 C16 . 1.379(4) ?
C15 H15 . 0.95 ?
C16 C19 . 1.509(4) ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C22 C23 . 1.384(3) ?
C22 C27 . 1.506(4) ?
C23 C24 . 1.384(4) ?
C23 H23 . 0.95 ?
C24 C25 . 1.380(4) ?
C24 C28 . 1.510(4) ?
C25 C26 . 1.391(3) ?
C25 H25 . 0.95 ?
C26 C29 . 1.507(4) ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
C31 C36 . 1.387(3) ?
C31 C32 . 1.390(3) ?
C32 F32 . 1.351(3) ?
C32 C33 . 1.384(3) ?
C33 F33 . 1.347(3) ?
C33 C34 . 1.375(4) ?
C34 F34 . 1.345(3) ?
C34 C35 . 1.370(4) ?
C35 F35 . 1.348(3) ?
C35 C36 . 1.382(3) ?
C36 F36 . 1.353(3) ?
C41 C46 . 1.385(3) ?
C41 C42 . 1.404(3) ?
C42 F42 . 1.344(3) ?
C42 C43 . 1.379(4) ?
C43 F43 . 1.348(3) ?
C43 C44 . 1.373(4) ?
C44 F44 . 1.342(3) ?
C44 C45 . 1.377(4) ?
C45 F45 . 1.339(3) ?
C45 C46 . 1.386(4) ?
C46 F46 . 1.347(3) ?
C51 C52 . 1.391(4) ?
C51 C56 . 1.392(3) ?
C52 F52 . 1.349(3) ?
C52 C53 . 1.380(4) ?
C53 F53 . 1.336(3) ?
C53 C54 . 1.384(4) ?
C54 F54 . 1.344(3) ?
C54 C55 . 1.370(4) ?
C55 F55 . 1.343(3) ?
C55 C56 . 1.384(4) ?
C56 F56 . 1.352(3) ?
C61 C62 . 1.389(3) ?
C61 C66 . 1.393(3) ?
C62 F62 . 1.345(3) ?
C62 C63 . 1.381(3) ?
C63 F63 . 1.341(3) ?
C63 C64 . 1.374(3) ?
C64 F64 . 1.340(3) ?
C64 C65 . 1.383(3) ?
C65 F65 . 1.345(3) ?
C65 C66 . 1.373(4) ?
C66 F66 . 1.355(3) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 P1 . . 106.21(16) ?
C2 C1 H1D . . 110.5 ?
P1 C1 H1D . . 110.5 ?
C2 C1 H1E . . 110.5 ?
P1 C1 H1E . . 110.5 ?
H1D C1 H1E . . 108.7 ?
C16 C11 C12 . . 120.0(2) ?
C16 C11 P1 . . 118.50(18) ?
C12 C11 P1 . . 121.48(19) ?
C26 C21 C22 . . 120.3(2) ?
C26 C21 P1 . . 124.14(18) ?
C22 C21 P1 . . 115.55(18) ?
C11 P1 C21 . . 111.32(11) ?
C11 P1 C1 . . 107.30(11) ?
C21 P1 C1 . . 121.11(11) ?
C11 P1 H1C . . 106.9(10) ?
C21 P1 H1C . . 105.0(10) ?
C1 P1 H1C . . 104.1(10) ?
C2 B1 C31 . . 118.8(2) ?
C2 B1 C41 . . 117.81(19) ?
C31 B1 C41 . . 111.06(18) ?
C2 B1 B2 . . 52.49(13) ?
C31 B1 B2 . . 123.12(18) ?
C41 B1 B2 . . 121.38(19) ?
C2 B1 H1B . . 96.1(13) ?
C31 B1 H1B . . 102.6(13) ?
C41 B1 H1B . . 107.1(13) ?
B2 B1 H1B . . 43.7(13) ?
C2 B2 C51 . . 125.5(2) ?
C2 B2 C61 . . 114.6(2) ?
C51 B2 C61 . . 110.8(2) ?
C2 B2 B1 . . 52.48(13) ?
C51 B2 B1 . . 121.65(19) ?
C61 B2 B1 . . 120.72(18) ?
C2 B2 H1B . . 91.9(12) ?
C51 B2 H1B . . 103.8(12) ?
C61 B2 H1B . . 105.4(12) ?
B1 B2 H1B . . 39.5(12) ?
C1 C2 B1 . . 118.09(19) ?
C1 C2 B2 . . 125.3(2) ?
B1 C2 B2 . . 75.03(16) ?
C1 C2 H2 . . 111.2 ?
B1 C2 H2 . . 111.2 ?
B2 C2 H2 . . 111.2 ?
C13 C12 C11 . . 118.4(2) ?
C13 C12 C17 . . 117.0(2) ?
C11 C12 C17 . . 124.6(2) ?
C12 C13 C14 . . 122.6(2) ?
C12 C13 H13 . . 118.7 ?
C14 C13 H13 . . 118.7 ?
C13 C14 C15 . . 117.9(2) ?
C13 C14 C18 . . 121.3(3) ?
C15 C14 C18 . . 120.9(3) ?
C16 C15 C14 . . 122.3(2) ?
C16 C15 H15 . . 118.8 ?
C14 C15 H15 . . 118.8 ?
C15 C16 C11 . . 118.8(2) ?
C15 C16 C19 . . 117.9(2) ?
C11 C16 C19 . . 123.3(2) ?
C12 C17 H17A . . 109.5 ?
C12 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C12 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C14 C18 H18A . . 109.5 ?
C14 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C14 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C16 C19 H19A . . 109.5 ?
C16 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C16 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C23 C22 C21 . . 118.8(2) ?
C23 C22 C27 . . 117.8(2) ?
C21 C22 C27 . . 123.4(2) ?
C24 C23 C22 . . 122.1(3) ?
C24 C23 H23 . . 118.9 ?
C22 C23 H23 . . 118.9 ?
C25 C24 C23 . . 117.9(2) ?
C25 C24 C28 . . 120.9(3) ?
C23 C24 C28 . . 121.2(3) ?
C24 C25 C26 . . 123.2(3) ?
C24 C25 H25 . . 118.4 ?
C26 C25 H25 . . 118.4 ?
C25 C26 C21 . . 117.6(2) ?
C25 C26 C29 . . 117.9(2) ?
C21 C26 C29 . . 124.5(2) ?
C22 C27 H27A . . 109.5 ?
C22 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C22 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C24 C28 H28A . . 109.5 ?
C24 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C24 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C26 C29 H29A . . 109.5 ?
C26 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C26 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C36 C31 C32 . . 114.2(2) ?
C36 C31 B1 . . 121.2(2) ?
C32 C31 B1 . . 124.5(2) ?
F32 C32 C33 . . 115.5(2) ?
F32 C32 C31 . . 121.0(2) ?
C33 C32 C31 . . 123.4(2) ?
F33 C33 C34 . . 119.7(2) ?
F33 C33 C32 . . 120.7(2) ?
C34 C33 C32 . . 119.6(2) ?
F34 C34 C35 . . 120.4(2) ?
F34 C34 C33 . . 120.3(2) ?
C35 C34 C33 . . 119.4(2) ?
F35 C35 C34 . . 120.2(2) ?
F35 C35 C36 . . 120.4(2) ?
C34 C35 C36 . . 119.4(2) ?
F36 C36 C35 . . 116.8(2) ?
F36 C36 C31 . . 119.3(2) ?
C35 C36 C31 . . 123.9(2) ?
C46 C41 C42 . . 114.3(2) ?
C46 C41 B1 . . 128.2(2) ?
C42 C41 B1 . . 117.4(2) ?
F42 C42 C43 . . 116.9(2) ?
F42 C42 C41 . . 119.5(2) ?
C43 C42 C41 . . 123.6(2) ?
F43 C43 C44 . . 120.2(2) ?
F43 C43 C42 . . 120.4(3) ?
C44 C43 C42 . . 119.5(3) ?
F44 C44 C43 . . 120.4(3) ?
F44 C44 C45 . . 120.1(3) ?
C43 C44 C45 . . 119.6(2) ?
F45 C45 C44 . . 119.7(2) ?
F45 C45 C46 . . 120.8(3) ?
C44 C45 C46 . . 119.5(2) ?
F46 C46 C41 . . 119.9(2) ?
F46 C46 C45 . . 116.5(2) ?
C41 C46 C45 . . 123.6(2) ?
C52 C51 C56 . . 113.7(2) ?
C52 C51 B2 . . 119.4(2) ?
C56 C51 B2 . . 126.6(2) ?
F52 C52 C53 . . 116.2(2) ?
F52 C52 C51 . . 119.1(2) ?
C53 C52 C51 . . 124.7(2) ?
F53 C53 C52 . . 121.2(2) ?
F53 C53 C54 . . 120.0(2) ?
C52 C53 C54 . . 118.7(2) ?
F54 C54 C55 . . 120.4(2) ?
F54 C54 C53 . . 120.2(2) ?
C55 C54 C53 . . 119.4(2) ?
F55 C55 C54 . . 119.4(2) ?
F55 C55 C56 . . 120.7(2) ?
C54 C55 C56 . . 119.9(2) ?
F56 C56 C55 . . 115.5(2) ?
F56 C56 C51 . . 120.9(2) ?
C55 C56 C51 . . 123.6(2) ?
C62 C61 C66 . . 113.6(2) ?
C62 C61 B2 . . 128.4(2) ?
C66 C61 B2 . . 117.98(19) ?
F62 C62 C63 . . 116.60(19) ?
F62 C62 C61 . . 119.9(2) ?
C63 C62 C61 . . 123.5(2) ?
F63 C63 C64 . . 118.8(2) ?
F63 C63 C62 . . 121.2(2) ?
C64 C63 C62 . . 120.0(2) ?
F64 C64 C63 . . 120.0(2) ?
F64 C64 C65 . . 120.8(2) ?
C63 C64 C65 . . 119.2(2) ?
F65 C65 C66 . . 121.3(2) ?
F65 C65 C64 . . 120.0(2) ?
C66 C65 C64 . . 118.7(2) ?
F66 C66 C65 . . 116.3(2) ?
F66 C66 C61 . . 118.8(2) ?
C65 C66 C61 . . 124.9(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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C16 C11 P1 C21 . . . . -60.7(2) ?
C12 C11 P1 C21 . . . . 118.87(19) ?
C16 C11 P1 C1 . . . . 73.93(19) ?
C12 C11 P1 C1 . . . . -106.50(19) ?
C26 C21 P1 C11 . . . . 118.8(2) ?
C22 C21 P1 C11 . . . . -61.5(2) ?
C26 C21 P1 C1 . . . . -8.7(3) ?
C22 C21 P1 C1 . . . . 170.99(18) ?
C2 C1 P1 C11 . . . . 69.43(18) ?
C2 C1 P1 C21 . . . . -161.31(15) ?
P1 C1 C2 B1 . . . . -165.78(17) ?
P1 C1 C2 B2 . . . . 103.1(2) ?
C31 B1 C2 C1 . . . . 126.3(2) ?
C41 B1 C2 C1 . . . . -12.6(3) ?
B2 B1 C2 C1 . . . . -122.4(2) ?
C31 B1 C2 B2 . . . . -111.3(2) ?
C41 B1 C2 B2 . . . . 109.7(2) ?
C51 B2 C2 C1 . . . . 8.7(3) ?
C61 B2 C2 C1 . . . . -135.0(2) ?
B1 B2 C2 C1 . . . . 114.1(2) ?
C51 B2 C2 B1 . . . . -105.4(2) ?
C61 B2 C2 B1 . . . . 110.9(2) ?
C16 C11 C12 C13 . . . . 2.2(3) ?
P1 C11 C12 C13 . . . . -177.40(17) ?
C16 C11 C12 C17 . . . . -175.9(2) ?
P1 C11 C12 C17 . . . . 4.5(3) ?
C11 C12 C13 C14 . . . . -0.2(3) ?
C17 C12 C13 C14 . . . . 178.0(2) ?
C12 C13 C14 C15 . . . . -1.6(4) ?
C12 C13 C14 C18 . . . . 177.2(2) ?
C13 C14 C15 C16 . . . . 1.6(4) ?
C18 C14 C15 C16 . . . . -177.2(2) ?
C14 C15 C16 C11 . . . . 0.3(4) ?
C14 C15 C16 C19 . . . . -179.7(2) ?
C12 C11 C16 C15 . . . . -2.2(3) ?
P1 C11 C16 C15 . . . . 177.40(17) ?
C12 C11 C16 C19 . . . . 177.8(2) ?
P1 C11 C16 C19 . . . . -2.6(3) ?
C26 C21 C22 C23 . . . . -1.7(4) ?
P1 C21 C22 C23 . . . . 178.6(2) ?
C26 C21 C22 C27 . . . . 177.3(2) ?
P1 C21 C22 C27 . . . . -2.4(3) ?
C21 C22 C23 C24 . . . . 1.1(4) ?
C27 C22 C23 C24 . . . . -177.9(3) ?
C22 C23 C24 C25 . . . . 0.6(4) ?
C22 C23 C24 C28 . . . . 179.2(3) ?
C23 C24 C25 C26 . . . . -1.8(4) ?
C28 C24 C25 C26 . . . . 179.6(3) ?
C24 C25 C26 C21 . . . . 1.3(4) ?
C24 C25 C26 C29 . . . . 179.8(3) ?
C22 C21 C26 C25 . . . . 0.5(4) ?
P1 C21 C26 C25 . . . . -179.8(2) ?
C22 C21 C26 C29 . . . . -177.9(2) ?
P1 C21 C26 C29 . . . . 1.8(4) ?
C2 B1 C31 C36 . . . . 148.4(2) ?
C41 B1 C31 C36 . . . . -70.0(3) ?
B2 B1 C31 C36 . . . . 86.5(3) ?
C2 B1 C31 C32 . . . . -35.5(3) ?
C41 B1 C31 C32 . . . . 106.0(3) ?
B2 B1 C31 C32 . . . . -97.4(3) ?
C36 C31 C32 F32 . . . . 179.1(2) ?
B1 C31 C32 F32 . . . . 2.8(3) ?
C36 C31 C32 C33 . . . . -0.4(3) ?
B1 C31 C32 C33 . . . . -176.7(2) ?
F32 C32 C33 F33 . . . . -0.2(3) ?
C31 C32 C33 F33 . . . . 179.3(2) ?
F32 C32 C33 C34 . . . . 179.1(2) ?
C31 C32 C33 C34 . . . . -1.4(4) ?
F33 C33 C34 F34 . . . . 0.4(4) ?
C32 C33 C34 F34 . . . . -178.9(2) ?
F33 C33 C34 C35 . . . . -179.8(2) ?
C32 C33 C34 C35 . . . . 0.9(4) ?
F34 C34 C35 F35 . . . . 1.0(4) ?
C33 C34 C35 F35 . . . . -178.8(2) ?
F34 C34 C35 C36 . . . . -178.9(2) ?
C33 C34 C35 C36 . . . . 1.3(4) ?
F35 C35 C36 F36 . . . . -3.4(3) ?
C34 C35 C36 F36 . . . . 176.5(2) ?
F35 C35 C36 C31 . . . . 176.8(2) ?
C34 C35 C36 C31 . . . . -3.3(4) ?
C32 C31 C36 F36 . . . . -177.0(2) ?
B1 C31 C36 F36 . . . . -0.6(3) ?
C32 C31 C36 C35 . . . . 2.8(3) ?
B1 C31 C36 C35 . . . . 179.3(2) ?
C2 B1 C41 C46 . . . . -112.7(3) ?
C31 B1 C41 C46 . . . . 105.4(3) ?
B2 B1 C41 C46 . . . . -51.6(3) ?
C2 B1 C41 C42 . . . . 72.7(3) ?
C31 B1 C41 C42 . . . . -69.3(2) ?
B2 B1 C41 C42 . . . . 133.7(2) ?
C46 C41 C42 F42 . . . . -176.95(19) ?
B1 C41 C42 F42 . . . . -1.6(3) ?
C46 C41 C42 C43 . . . . 0.7(3) ?
B1 C41 C42 C43 . . . . 176.1(2) ?
F42 C42 C43 F43 . . . . -1.9(3) ?
C41 C42 C43 F43 . . . . -179.6(2) ?
F42 C42 C43 C44 . . . . 178.0(2) ?
C41 C42 C43 C44 . . . . 0.3(4) ?
F43 C43 C44 F44 . . . . 0.3(3) ?
C42 C43 C44 F44 . . . . -179.6(2) ?
F43 C43 C44 C45 . . . . 179.3(2) ?
C42 C43 C44 C45 . . . . -0.7(3) ?
F44 C44 C45 F45 . . . . 0.8(3) ?
C43 C44 C45 F45 . . . . -178.1(2) ?
F44 C44 C45 C46 . . . . 179.0(2) ?
C43 C44 C45 C46 . . . . 0.0(3) ?
C42 C41 C46 F46 . . . . 176.96(18) ?
B1 C41 C46 F46 . . . . 2.2(3) ?
C42 C41 C46 C45 . . . . -1.4(3) ?
B1 C41 C46 C45 . . . . -176.2(2) ?
F45 C45 C46 F46 . . . . 0.8(3) ?
C44 C45 C46 F46 . . . . -177.3(2) ?
F45 C45 C46 C41 . . . . 179.2(2) ?
C44 C45 C46 C41 . . . . 1.1(3) ?
C2 B2 C51 C52 . . . . 145.6(2) ?
C61 B2 C51 C52 . . . . -69.5(3) ?
B1 B2 C51 C52 . . . . 81.7(3) ?
C2 B2 C51 C56 . . . . -40.1(4) ?
C61 B2 C51 C56 . . . . 104.7(3) ?
B1 B2 C51 C56 . . . . -104.0(3) ?
C56 C51 C52 F52 . . . . -176.5(2) ?
B2 C51 C52 F52 . . . . -1.5(3) ?
C56 C51 C52 C53 . . . . 2.2(4) ?
B2 C51 C52 C53 . . . . 177.2(2) ?
F52 C52 C53 F53 . . . . -1.7(4) ?
C51 C52 C53 F53 . . . . 179.5(2) ?
F52 C52 C53 C54 . . . . 178.1(2) ?
C51 C52 C53 C54 . . . . -0.6(4) ?
F53 C53 C54 F54 . . . . -0.9(4) ?
C52 C53 C54 F54 . . . . 179.3(2) ?
F53 C53 C54 C55 . . . . 179.3(2) ?
C52 C53 C54 C55 . . . . -0.5(4) ?
F54 C54 C55 F55 . . . . -0.5(4) ?
C53 C54 C55 F55 . . . . 179.3(2) ?
F54 C54 C55 C56 . . . . -179.9(2) ?
C53 C54 C55 C56 . . . . -0.1(4) ?
F55 C55 C56 F56 . . . . 3.5(3) ?
C54 C55 C56 F56 . . . . -177.1(2) ?
F55 C55 C56 C51 . . . . -177.5(2) ?
C54 C55 C56 C51 . . . . 1.9(4) ?
C52 C51 C56 F56 . . . . 176.1(2) ?
B2 C51 C56 F56 . . . . 1.6(4) ?
C52 C51 C56 C55 . . . . -2.8(4) ?
B2 C51 C56 C55 . . . . -177.4(2) ?
C2 B2 C61 C62 . . . . -101.8(3) ?
C51 B2 C61 C62 . . . . 109.3(3) ?
B1 B2 C61 C62 . . . . -42.3(3) ?
C2 B2 C61 C66 . . . . 78.0(3) ?
C51 B2 C61 C66 . . . . -70.9(3) ?
B1 B2 C61 C66 . . . . 137.5(2) ?
C66 C61 C62 F62 . . . . 177.1(2) ?
B2 C61 C62 F62 . . . . -3.1(4) ?
C66 C61 C62 C63 . . . . -3.5(4) ?
B2 C61 C62 C63 . . . . 176.3(2) ?
F62 C62 C63 F63 . . . . -0.2(4) ?
C61 C62 C63 F63 . . . . -179.7(2) ?
F62 C62 C63 C64 . . . . -178.9(2) ?
C61 C62 C63 C64 . . . . 1.7(4) ?
F63 C63 C64 F64 . . . . 1.6(4) ?
C62 C63 C64 F64 . . . . -179.7(2) ?
F63 C63 C64 C65 . . . . -178.0(2) ?
C62 C63 C64 C65 . . . . 0.7(4) ?
F64 C64 C65 F65 . . . . -0.3(4) ?
C63 C64 C65 F65 . . . . 179.3(3) ?
F64 C64 C65 C66 . . . . 179.6(3) ?
C63 C64 C65 C66 . . . . -0.8(4) ?
F65 C65 C66 F66 . . . . -0.3(4) ?
C64 C65 C66 F66 . . . . 179.9(2) ?
F65 C65 C66 C61 . . . . 178.5(2) ?
C64 C65 C66 C61 . . . . -1.3(4) ?
C62 C61 C66 F66 . . . . -177.8(2) ?
B2 C61 C66 F66 . . . . 2.3(3) ?
C62 C61 C66 C65 . . . . 3.4(4) ?
B2 C61 C66 C65 . . . . -176.5(2) ?


####################################################################### 
# 
# 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_erk9340
_database_code_depnum_ccdc_archive 'CCDC 1960306'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
;Organisch Chemisches Institut WWU University of Muenster
Germany
;
_audit_update_record             
;
2019-10-19 deposited with the CCDC.	2020-06-18 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.1-0'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H37 B F10 Ir P'
_chemical_formula_iupac          ?
_chemical_formula_weight         941.67

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0013(5)
_cell_length_b                   13.0591(5)
_cell_length_c                   28.8517(13)
_cell_angle_alpha                102.8050(10)
_cell_angle_beta                 92.594(2)
_cell_angle_gamma                105.0650(10)
_cell_volume                     3879.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9694
_cell_measurement_theta_min      2.3498
_cell_measurement_theta_max      27.5331
_cell_measurement_temperature    115.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.216
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.091
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1856

_exptl_absorpt_coefficient_mu    3.559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/5, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_T_max  0.74

_exptl_special_details           
;
;

_diffrn_ambient_temperature      115.(2)

_diffrn_source                   'Mo ImS'
_diffrn_source_type              'micro focus tube'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'MX mirror'

_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            87155
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_theta_min         2.17
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_full        26.73
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36

_refine_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.

Two badly disordered half pentane molecules were found in the 
asymmetrical unit and could not be satisfactorily refined. The program 
SQUEEZE (Spek, A.L. (2015). Acta Cryst. C71, 9-18) was therefore used to
remove mathematically the effect of the solvent.
The quoted formula and derived parameters are not included the squeezed
solvent molecules. 
;

_reflns_number_total             16436
_reflns_number_gt                13687
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0726
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_number_reflns         16436
_refine_ls_number_parameters     981
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0284P)²+10.6735P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         4.591
_refine_diff_density_min         -1.490
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
;

APEX3 v2016.1-0 (Bruker AXS Inc., 2016)
;
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir1A 0.04423(2) 1.04737(2) 0.12586(2) 0.01461(5) Uani d . . . 1 . .
P P1A -0.05902(9) 0.89962(8) 0.15540(4) 0.0156(2) Uani d . . . 1 . .
B B1A 0.2590(4) 1.0232(4) 0.12554(17) 0.0209(10) Uani d . . . 1 . .
H H01 0.174(3) 1.077(3) 0.0999(13) 0.009(9) Uiso d . . . 1 . .
C C1A 0.0935(4) 0.8683(3) 0.16226(16) 0.0199(9) Uani d . . . 1 . .
H H101 0.1078 0.8474 0.1926 0.024 Uiso calc U . R 1 . .
H H102 0.105 0.8121 0.1348 0.024 Uiso calc U . R 1 . .
C C2A 0.1731(4) 0.9839(3) 0.16266(15) 0.0175(8) Uani d . . . 1 . .
H H2A 0.191(4) 1.027(3) 0.1935(14) 0.007(9) Uiso d . . . 1 . .
C C11A -0.1506(4) 0.7929(3) 0.10592(14) 0.0181(8) Uani d . . . 1 . .
C C12A -0.1224(4) 0.8200(3) 0.06263(14) 0.0177(8) Uani d . . . 1 . .
C C13A -0.1882(4) 0.7493(3) 0.02030(15) 0.0231(9) Uani d . . . 1 . .
H H13A -0.1722 0.7686 -0.0092 0.028 Uiso calc U . R 1 . .
C C14A -0.2763(4) 0.6516(3) 0.02004(15) 0.0228(9) Uani d . . . 1 . .
C C15A -0.2957(4) 0.6234(3) 0.06360(16) 0.0236(9) Uani d . . . 1 . .
H H15A -0.3529 0.555 0.0636 0.028 Uiso calc U . R 1 . .
C C16A -0.2344(4) 0.6918(3) 0.10679(15) 0.0219(9) Uani d . . . 1 . .
C C17A -0.0144(4) 0.9194(3) 0.06176(14) 0.0198(9) Uani d . . . 1 . .
H H17A -0.0391 0.9517 0.0361 0.024 Uiso calc U . R 1 . .
H H17B 0.0601 0.8936 0.0526 0.024 Uiso calc U . R 1 . .
C C18A -0.3463(4) 0.5759(4) -0.02624(16) 0.0316(11) Uani d . . . 1 . .
H H18A -0.4067 0.6088 -0.0392 0.047 Uiso calc U . R 1 . .
H H18B -0.3921 0.5058 -0.0203 0.047 Uiso calc U . R 1 . .
H H18C -0.2857 0.5641 -0.0493 0.047 Uiso calc U . R 1 . .
C C19A -0.2596(4) 0.6554(4) 0.15250(17) 0.0316(11) Uani d . . . 1 . .
H H19A -0.3295 0.6811 0.1661 0.047 Uiso calc U . R 1 . .
H H19B -0.1834 0.6861 0.1755 0.047 Uiso calc U . R 1 . .
H H19C -0.2824 0.5754 0.1456 0.047 Uiso calc U . R 1 . .
C C21A -0.1481(4) 0.9101(3) 0.20756(14) 0.0192(8) Uani d . . . 1 . .
C C22A -0.2766(4) 0.9074(3) 0.19928(15) 0.0209(9) Uani d . . . 1 . .
C C23A -0.3515(4) 0.9088(3) 0.23716(16) 0.0271(10) Uani d . . . 1 . .
H H23A -0.4383 0.9054 0.2312 0.032 Uiso calc U . R 1 . .
C C24A -0.3029(4) 0.9148(3) 0.28315(16) 0.0290(10) Uani d . . . 1 . .
C C25A -0.1761(4) 0.9238(3) 0.29112(15) 0.0262(10) Uani d . . . 1 . .
H H25A -0.1412 0.9308 0.3228 0.031 Uiso calc U . R 1 . .
C C26A -0.0961(4) 0.9231(3) 0.25499(15) 0.0224(9) Uani d . . . 1 . .
C C27A -0.3407(4) 0.9058(4) 0.15144(16) 0.0268(10) Uani d . . . 1 . .
H H27A -0.382 0.83 0.1342 0.04 Uiso calc U . R 1 . .
H H27B -0.2773 0.9398 0.1326 0.04 Uiso calc U . R 1 . .
H H27C -0.4043 0.9464 0.1566 0.04 Uiso calc U . R 1 . .
C C28A -0.3871(5) 0.9171(4) 0.32336(18) 0.0418(13) Uani d . . . 1 . .
H H28A -0.3536 0.8886 0.3484 0.063 Uiso calc U . R 1 . .
H H28B -0.4731 0.8716 0.3109 0.063 Uiso calc U . R 1 . .
H H28C -0.3889 0.9924 0.3368 0.063 Uiso calc U . R 1 . .
C C29A 0.0431(4) 0.9416(4) 0.27022(16) 0.0314(10) Uani d . . . 1 . .
H H29A 0.0629 0.8711 0.2642 0.047 Uiso calc U . R 1 . .
H H29B 0.062 0.9772 0.3044 0.047 Uiso calc U . R 1 . .
H H29C 0.0944 0.9882 0.2519 0.047 Uiso calc U . R 1 . .
C C31A 0.2954(4) 0.9367(3) 0.08269(15) 0.0219(9) Uani d . . . 1 . .
C C32A 0.3344(4) 0.8492(3) 0.09185(17) 0.0273(10) Uani d . . . 1 . .
C C33A 0.3791(5) 0.7794(4) 0.05877(19) 0.0380(13) Uani d . . . 1 . .
C C34A 0.3876(5) 0.7949(5) 0.0131(2) 0.0449(14) Uani d . . . 1 . .
C C35A 0.3525(5) 0.8803(5) 0.00188(17) 0.0385(13) Uani d . . . 1 . .
C C36A 0.3062(4) 0.9485(4) 0.03636(17) 0.0299(10) Uani d . . . 1 . .
C C41A 0.3823(4) 1.1257(3) 0.14770(15) 0.0225(9) Uani d . . . 1 . .
C C42A 0.4593(4) 1.1247(3) 0.18679(16) 0.0271(10) Uani d . . . 1 . .
C C43A 0.5683(4) 1.2069(4) 0.20670(18) 0.0348(12) Uani d . . . 1 . .
C C44A 0.6028(4) 1.2957(4) 0.1879(2) 0.0392(14) Uani d . . . 1 . .
C C45A 0.5312(5) 1.3017(4) 0.1493(2) 0.0404(13) Uani d . . . 1 . .
C C46A 0.4238(4) 1.2178(4) 0.13011(16) 0.0316(11) Uani d . . . 1 . .
C C51A 0.0204(4) 1.1547(3) 0.19517(14) 0.0211(9) Uani d . . . 1 . .
H H51A 0.0315 1.0989 0.2098 0.025 Uiso calc U . R 1 . .
C C52A 0.1237(4) 1.2124(3) 0.17715(15) 0.0229(9) Uani d . . . 1 . .
H H52A 0.2007 1.1925 0.1785 0.028 Uiso calc U . R 1 . .
C C53A 0.1173(5) 1.3066(4) 0.15535(16) 0.0346(11) Uani d . . . 1 . .
H H53A 0.202 1.3601 0.1612 0.041 Uiso calc U . R 1 . .
H H53B 0.0577 1.3436 0.1718 0.041 Uiso calc U . R 1 . .
C C54A 0.0752(5) 1.2727(4) 0.10158(17) 0.0383(12) Uani d . . . 1 . .
H H54A 0.0251 1.3209 0.0939 0.046 Uiso calc U . R 1 . .
H H54B 0.1514 1.2846 0.0843 0.046 Uiso calc U . R 1 . .
C C55A -0.0035(4) 1.1544(3) 0.08312(15) 0.0259(10) Uani d . . . 1 . .
H H55A 0.0226 1.1104 0.0568 0.031 Uiso calc U . R 1 . .
C C56A -0.1126(4) 1.1062(3) 0.10275(15) 0.0225(9) Uani d . . . 1 . .
H H56A -0.1548 1.0308 0.0905 0.027 Uiso calc U . R 1 . .
C C57A -0.1640(4) 1.1735(4) 0.14336(15) 0.0285(10) Uani d . . . 1 . .
H H57A -0.2572 1.1439 0.1404 0.034 Uiso calc U . R 1 . .
H H57B -0.145 1.2497 0.1399 0.034 Uiso calc U . R 1 . .
C C58A -0.1091(4) 1.1744(4) 0.19326(14) 0.0242(9) Uani d . . . 1 . .
H H58A -0.1037 1.2459 0.2151 0.029 Uiso calc U . R 1 . .
H H58B -0.1683 1.1174 0.2053 0.029 Uiso calc U . R 1 . .
F F32A 0.3324(2) 0.8302(2) 0.13614(10) 0.0324(6) Uani d . . . 1 . .
F F33A 0.4148(3) 0.6959(2) 0.07011(12) 0.0534(9) Uani d . . . 1 . .
F F34A 0.4318(3) 0.7276(3) -0.02009(12) 0.0694(11) Uani d . . . 1 . .
F F35A 0.3636(3) 0.8987(3) -0.04219(10) 0.0600(10) Uani d . . . 1 . .
F F36A 0.2718(3) 1.0305(2) 0.02253(9) 0.0372(7) Uani d . . . 1 . .
F F42A 0.4316(2) 1.0390(2) 0.20752(9) 0.0320(6) Uani d . . . 1 . .
F F43A 0.6382(2) 1.1985(2) 0.24472(11) 0.0464(8) Uani d . . . 1 . .
F F44A 0.7092(3) 1.3772(2) 0.20731(12) 0.0568(10) Uani d . . . 1 . .
F F45A 0.5646(3) 1.3896(2) 0.13045(13) 0.0611(10) Uani d . . . 1 . .
F F46A 0.3576(3) 1.2296(2) 0.09187(11) 0.0472(8) Uani d . . . 1 . .
Ir Ir1B 0.96188(2) 0.48595(2) 0.37544(2) 0.01362(5) Uani d . . . 1 . .
P P1B 1.07055(9) 0.64665(8) 0.35636(4) 0.0162(2) Uani d . . . 1 . .
B B1B 0.7479(4) 0.5105(4) 0.37728(17) 0.0188(9) Uani d . . . 1 . .
H H02 0.832(4) 0.454(3) 0.3981(13) 0.010(9) Uiso d . . . 1 . .
C C1B 0.9195(4) 0.6813(3) 0.35203(15) 0.0198(9) Uani d . . . 1 . .
H H111 0.9063 0.7299 0.3818 0.024 Uiso calc U . R 1 . .
H H112 0.9086 0.7127 0.3244 0.024 Uiso calc U . R 1 . .
C C2B 0.8378(4) 0.5631(3) 0.34444(15) 0.0181(8) Uani d . . . 1 . .
H H2B 0.818(4) 0.531(3) 0.3108(15) 0.015(10) Uiso d . . . 1 . .
C C11B 1.1583(4) 0.7399(3) 0.41027(14) 0.0177(8) Uani d . . . 1 . .
C C12B 1.1268(4) 0.6983(3) 0.44995(14) 0.0175(8) Uani d . . . 1 . .
C C13B 1.1906(4) 0.7561(3) 0.49476(15) 0.0221(9) Uani d . . . 1 . .
H H13B 1.1729 0.7262 0.5217 0.027 Uiso calc U . R 1 . .
C C14B 1.2797(4) 0.8566(3) 0.50063(16) 0.0233(9) Uani d . . . 1 . .
C C15B 1.3015(4) 0.9000(3) 0.46063(16) 0.0250(10) Uani d . . . 1 . .
H H15B 1.3586 0.9707 0.4648 0.03 Uiso calc U . R 1 . .
C C16B 1.2435(4) 0.8442(3) 0.41520(16) 0.0219(9) Uani d . . . 1 . .
C C17B 1.0167(4) 0.5966(3) 0.44471(14) 0.0175(8) Uani d . . . 1 . .
H H17C 0.9419 0.6205 0.4551 0.021 Uiso calc U . R 1 . .
H H17D 1.038 0.5551 0.4673 0.021 Uiso calc U . R 1 . .
C C18B 1.3478(5) 0.9184(4) 0.54922(17) 0.0330(11) Uani d . . . 1 . .
H H18D 1.2862 0.9356 0.571 0.049 Uiso calc U . R 1 . .
H H18E 1.408 0.9863 0.5466 0.049 Uiso calc U . R 1 . .
H H18F 1.3937 0.8734 0.5617 0.049 Uiso calc U . R 1 . .
C C19B 1.2709(5) 0.8961(4) 0.37330(18) 0.0345(11) Uani d . . . 1 . .
H H19D 1.3064 0.9753 0.3852 0.052 Uiso calc U . R 1 . .
H H19E 1.1921 0.8809 0.3525 0.052 Uiso calc U . R 1 . .
H H19F 1.3318 0.8656 0.3551 0.052 Uiso calc U . R 1 . .
C C21B 1.1645(4) 0.6479(3) 0.30563(15) 0.0207(9) Uani d . . . 1 . .
C C22B 1.2915(4) 0.6449(3) 0.31338(16) 0.0227(9) Uani d . . . 1 . .
C C23B 1.3645(4) 0.6396(3) 0.27514(17) 0.0279(10) Uani d . . . 1 . .
H H23B 1.45 0.639 0.2808 0.034 Uiso calc U . R 1 . .
C C24B 1.3174(5) 0.6352(4) 0.22910(18) 0.0331(11) Uani d . . . 1 . .
C C25B 1.1922(5) 0.6351(4) 0.22191(17) 0.0315(11) Uani d . . . 1 . .
H H25B 1.1579 0.6314 0.1906 0.038 Uiso calc U . R 1 . .
C C26B 1.1136(4) 0.6403(3) 0.25871(16) 0.0244(9) Uani d . . . 1 . .
C C27B 1.3534(4) 0.6426(4) 0.36075(16) 0.0296(10) Uani d . . . 1 . .
H H27D 1.4206 0.6061 0.3552 0.044 Uiso calc U . R 1 . .
H H27E 1.29 0.6027 0.3779 0.044 Uiso calc U . R 1 . .
H H27F 1.3899 0.7176 0.3799 0.044 Uiso calc U . R 1 . .
C C28B 1.3985(5) 0.6263(5) 0.1883(2) 0.0483(14) Uani d . . . 1 . .
H H28D 1.3444 0.6034 0.1578 0.072 Uiso calc U . R 1 . .
H H28E 1.4446 0.5721 0.1901 0.072 Uiso calc U . R 1 . .
H H28F 1.459 0.6974 0.1904 0.072 Uiso calc U . R 1 . .
C C29B 0.9771(4) 0.6327(4) 0.24365(18) 0.0345(11) Uani d . . . 1 . .
H H29D 0.9206 0.5796 0.2578 0.052 Uiso calc U . R 1 . .
H H29E 0.9604 0.6092 0.2087 0.052 Uiso calc U . R 1 . .
H H29F 0.962 0.7045 0.2547 0.052 Uiso calc U . R 1 . .
C C31B 0.7083(4) 0.5839(3) 0.42468(15) 0.0204(9) Uani d . . . 1 . .
C C32B 0.6686(4) 0.6751(4) 0.42142(16) 0.0265(10) Uani d . . . 1 . .
C C33B 0.6192(5) 0.7334(4) 0.45828(19) 0.0393(13) Uani d . . . 1 . .
C C34B 0.6078(5) 0.7012(5) 0.50026(19) 0.0462(15) Uani d . . . 1 . .
C C35B 0.6449(4) 0.6120(5) 0.50585(17) 0.0377(12) Uani d . . . 1 . .
C C36B 0.6953(4) 0.5562(4) 0.46823(16) 0.0265(10) Uani d . . . 1 . .
C C41B 0.6239(4) 0.4133(3) 0.34943(15) 0.0204(9) Uani d . . . 1 . .
C C42B 0.5541(4) 0.4260(3) 0.31116(15) 0.0215(9) Uani d . . . 1 . .
C C43B 0.4443(4) 0.3491(3) 0.28714(16) 0.0253(10) Uani d . . . 1 . .
C C44B 0.4019(4) 0.2543(4) 0.30130(17) 0.0286(11) Uani d . . . 1 . .
C C45B 0.4675(4) 0.2362(3) 0.33858(18) 0.0313(11) Uani d . . . 1 . .
C C46B 0.5752(4) 0.3152(4) 0.36181(16) 0.0275(10) Uani d . . . 1 . .
C C51B 1.1156(4) 0.4182(3) 0.39395(14) 0.0207(9) Uani d . . . 1 . .
H H51B 1.1573 0.4912 0.4108 0.025 Uiso calc U . R 1 . .
C C52B 1.0032(4) 0.3616(3) 0.40900(15) 0.0225(9) Uani d . . . 1 . .
H H52B 0.9742 0.3975 0.4369 0.027 Uiso calc U . R 1 . .
C C53B 0.9249(5) 0.2465(4) 0.38354(18) 0.0388(12) Uani d . . . 1 . .
H H53C 0.9759 0.1953 0.386 0.047 Uiso calc U . R 1 . .
H H53D 0.8496 0.2265 0.4006 0.047 Uiso calc U . R 1 . .
C C54B 0.8811(5) 0.2304(4) 0.33186(17) 0.0376(12) Uani d . . . 1 . .
H H54C 0.7937 0.1814 0.325 0.045 Uiso calc U . R 1 . .
H H54D 0.9356 0.193 0.3122 0.045 Uiso calc U . R 1 . .
C C55B 0.8824(4) 0.3344(3) 0.31644(14) 0.0225(9) Uani d . . . 1 . .
H H55B 0.8073 0.3573 0.3162 0.027 Uiso calc U . R 1 . .
C C56B 0.9901(4) 0.3964(3) 0.30276(14) 0.0202(9) Uani d . . . 1 . .
H H56B 0.9842 0.4592 0.2923 0.024 Uiso calc U . R 1 . .
C C57B 1.1174(4) 0.3715(4) 0.30324(16) 0.0305(10) Uani d . . . 1 . .
H H57C 1.1087 0.3014 0.2797 0.037 Uiso calc U . R 1 . .
H H57D 1.179 0.4292 0.2925 0.037 Uiso calc U . R 1 . .
C C58B 1.1709(5) 0.3637(4) 0.35101(16) 0.0321(11) Uani d . . . 1 . .
H H58C 1.2636 0.3972 0.355 0.038 Uiso calc U . R 1 . .
H H58D 1.1563 0.2855 0.3508 0.038 Uiso calc U . R 1 . .
F F32B 0.6742(2) 0.7095(2) 0.38072(10) 0.0313(6) Uani d . . . 1 . .
F F33B 0.5832(3) 0.8220(3) 0.45303(12) 0.0574(9) Uani d . . . 1 . .
F F34B 0.5591(3) 0.7571(3) 0.53659(12) 0.0704(12) Uani d . . . 1 . .
F F35B 0.6320(3) 0.5789(3) 0.54674(10) 0.0529(9) Uani d . . . 1 . .
F F36B 0.7316(3) 0.4696(2) 0.47596(9) 0.0346(6) Uani d . . . 1 . .
F F42B 0.5890(2) 0.51809(19) 0.29513(10) 0.0302(6) Uani d . . . 1 . .
F F43B 0.3807(2) 0.3677(2) 0.25013(10) 0.0356(6) Uani d . . . 1 . .
F F44B 0.2951(2) 0.1785(2) 0.27844(10) 0.0394(7) Uani d . . . 1 . .
F F45B 0.4272(3) 0.1419(2) 0.35248(11) 0.0490(8) Uani d . . . 1 . .
F F46B 0.6366(3) 0.2919(2) 0.39822(10) 0.0430(7) Uani d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ir1A C17A . 2.143(4) ?
Ir1A C2A . 2.166(4) ?
Ir1A C56A . 2.196(4) ?
Ir1A C55A . 2.199(4) ?
Ir1A C51A . 2.243(4) ?
Ir1A C52A . 2.256(4) ?
Ir1A P1A . 2.3275(10) ?
Ir1A B1A . 2.463(5) ?
Ir1A H01 . 1.64(4) ?
P1A C11A . 1.804(4) ?
P1A C21A . 1.832(4) ?
P1A C1A . 1.840(4) ?
B1A C2A . 1.545(6) ?
B1A C31A . 1.621(6) ?
B1A C41A . 1.625(6) ?
B1A H01 . 1.56(4) ?
C1A C2A . 1.533(5) ?
C1A H101 . 0.99 ?
C1A H102 . 0.99 ?
C2A H2A . 0.93(4) ?
C11A C12A . 1.399(6) ?
C11A C16A . 1.406(5) ?
C12A C13A . 1.393(5) ?
C12A C17A . 1.521(5) ?
C13A C14A . 1.385(6) ?
C13A H13A . 0.95 ?
C14A C15A . 1.396(6) ?
C14A C18A . 1.510(6) ?
C15A C16A . 1.386(6) ?
C15A H15A . 0.95 ?
C16A C19A . 1.511(6) ?
C17A H17A . 0.99 ?
C17A H17B . 0.99 ?
C18A H18A . 0.98 ?
C18A H18B . 0.98 ?
C18A H18C . 0.98 ?
C19A H19A . 0.98 ?
C19A H19B . 0.98 ?
C19A H19C . 0.98 ?
C21A C22A . 1.413(6) ?
C21A C26A . 1.416(6) ?
C22A C23A . 1.398(6) ?
C22A C27A . 1.514(6) ?
C23A C24A . 1.385(7) ?
C23A H23A . 0.95 ?
C24A C25A . 1.374(6) ?
C24A C28A . 1.517(6) ?
C25A C26A . 1.394(6) ?
C25A H25A . 0.95 ?
C26A C29A . 1.515(6) ?
C27A H27A . 0.98 ?
C27A H27B . 0.98 ?
C27A H27C . 0.98 ?
C28A H28A . 0.98 ?
C28A H28B . 0.98 ?
C28A H28C . 0.98 ?
C29A H29A . 0.98 ?
C29A H29B . 0.98 ?
C29A H29C . 0.98 ?
C31A C36A . 1.386(6) ?
C31A C32A . 1.392(6) ?
C32A F32A . 1.355(5) ?
C32A C33A . 1.369(6) ?
C33A F33A . 1.349(6) ?
C33A C34A . 1.379(8) ?
C34A F34A . 1.349(5) ?
C34A C35A . 1.368(8) ?
C35A F35A . 1.351(6) ?
C35A C36A . 1.390(6) ?
C36A F36A . 1.354(5) ?
C41A C42A . 1.384(6) ?
C41A C46A . 1.385(6) ?
C42A F42A . 1.356(5) ?
C42A C43A . 1.384(6) ?
C43A F43A . 1.352(6) ?
C43A C44A . 1.362(8) ?
C44A F44A . 1.358(5) ?
C44A C45A . 1.363(8) ?
C45A F45A . 1.350(6) ?
C45A C46A . 1.379(6) ?
C46A F46A . 1.354(6) ?
C51A C52A . 1.383(6) ?
C51A C58A . 1.512(6) ?
C51A H51A . 0.95 ?
C52A C53A . 1.515(6) ?
C52A H52A . 0.95 ?
C53A C54A . 1.530(7) ?
C53A H53A . 0.99 ?
C53A H53B . 0.99 ?
C54A C55A . 1.523(6) ?
C54A H54A . 0.99 ?
C54A H54B . 0.99 ?
C55A C56A . 1.409(6) ?
C55A H55A . 0.95 ?
C56A C57A . 1.525(5) ?
C56A H56A . 0.95 ?
C57A C58A . 1.532(6) ?
C57A H57A . 0.99 ?
C57A H57B . 0.99 ?
C58A H58A . 0.99 ?
C58A H58B . 0.99 ?
Ir1B C17B . 2.146(4) ?
Ir1B C2B . 2.165(4) ?
Ir1B C52B . 2.196(4) ?
Ir1B C51B . 2.198(4) ?
Ir1B C56B . 2.241(4) ?
Ir1B C55B . 2.248(4) ?
Ir1B P1B . 2.3246(10) ?
Ir1B B1B . 2.458(5) ?
Ir1B H02 . 1.59(4) ?
P1B C11B . 1.802(4) ?
P1B C21B . 1.830(4) ?
P1B C1B . 1.838(4) ?
B1B C2B . 1.539(6) ?
B1B C41B . 1.633(6) ?
B1B C31B . 1.634(6) ?
B1B H02 . 1.50(4) ?
C1B C2B . 1.533(5) ?
C1B H111 . 0.99 ?
C1B H112 . 0.99 ?
C2B H2B . 0.96(4) ?
C11B C12B . 1.392(6) ?
C11B C16B . 1.411(5) ?
C12B C13B . 1.394(6) ?
C12B C17B . 1.521(5) ?
C13B C14B . 1.389(6) ?
C13B H13B . 0.95 ?
C14B C15B . 1.398(6) ?
C14B C18B . 1.506(6) ?
C15B C16B . 1.384(6) ?
C15B H15B . 0.95 ?
C16B C19B . 1.517(6) ?
C17B H17C . 0.99 ?
C17B H17D . 0.99 ?
C18B H18D . 0.98 ?
C18B H18E . 0.98 ?
C18B H18F . 0.98 ?
C19B H19D . 0.98 ?
C19B H19E . 0.98 ?
C19B H19F . 0.98 ?
C21B C26B . 1.414(6) ?
C21B C22B . 1.417(6) ?
C22B C23B . 1.394(6) ?
C22B C27B . 1.509(6) ?
C23B C24B . 1.388(7) ?
C23B H23B . 0.95 ?
C24B C25B . 1.383(7) ?
C24B C28B . 1.512(6) ?
C25B C26B . 1.400(6) ?
C25B H25B . 0.95 ?
C26B C29B . 1.516(6) ?
C27B H27D . 0.98 ?
C27B H27E . 0.98 ?
C27B H27F . 0.98 ?
C28B H28D . 0.98 ?
C28B H28E . 0.98 ?
C28B H28F . 0.98 ?
C29B H29D . 0.98 ?
C29B H29E . 0.98 ?
C29B H29F . 0.98 ?
C31B C36B . 1.386(6) ?
C31B C32B . 1.391(6) ?
C32B F32B . 1.346(5) ?
C32B C33B . 1.384(6) ?
C33B F33B . 1.353(6) ?
C33B C34B . 1.368(8) ?
C34B F34B . 1.353(5) ?
C34B C35B . 1.370(8) ?
C35B F35B . 1.344(6) ?
C35B C36B . 1.389(6) ?
C36B F36B . 1.351(5) ?
C41B C42B . 1.381(6) ?
C41B C46B . 1.385(6) ?
C42B F42B . 1.353(5) ?
C42B C43B . 1.390(6) ?
C43B F43B . 1.350(5) ?
C43B C44B . 1.363(7) ?
C44B F44B . 1.353(5) ?
C44B C45B . 1.366(7) ?
C45B F45B . 1.351(5) ?
C45B C46B . 1.380(6) ?
C46B F46B . 1.355(5) ?
C51B C52B . 1.407(6) ?
C51B C58B . 1.522(6) ?
C51B H51B . 0.95 ?
C52B C53B . 1.523(6) ?
C52B H52B . 0.95 ?
C53B C54B . 1.498(7) ?
C53B H53C . 0.99 ?
C53B H53D . 0.99 ?
C54B C55B . 1.516(6) ?
C54B H54C . 0.99 ?
C54B H54D . 0.99 ?
C55B C56B . 1.379(6) ?
C55B H55B . 0.95 ?
C56B C57B . 1.519(6) ?
C56B H56B . 0.95 ?
C57B C58B . 1.509(6) ?
C57B H57C . 0.99 ?
C57B H57D . 0.99 ?
C58B H58C . 0.99 ?
C58B H58D . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C17A Ir1A C2A . . 100.10(16) ?
C17A Ir1A C56A . . 85.77(16) ?
C2A Ir1A C56A . . 166.42(15) ?
C17A Ir1A C55A . . 86.02(16) ?
C2A Ir1A C55A . . 154.32(16) ?
C56A Ir1A C55A . . 37.39(16) ?
C17A Ir1A C51A . . 156.28(15) ?
C2A Ir1A C51A . . 90.74(15) ?
C56A Ir1A C51A . . 79.56(15) ?
C55A Ir1A C51A . . 93.32(16) ?
C17A Ir1A C52A . . 162.64(16) ?
C2A Ir1A C52A . . 89.47(15) ?
C56A Ir1A C52A . . 88.14(16) ?
C55A Ir1A C52A . . 79.32(16) ?
C51A Ir1A C52A . . 35.80(15) ?
C17A Ir1A P1A . . 78.22(11) ?
C2A Ir1A P1A . . 66.97(11) ?
C56A Ir1A P1A . . 102.73(12) ?
C55A Ir1A P1A . . 138.55(12) ?
C51A Ir1A P1A . . 86.89(11) ?
C52A Ir1A P1A . . 119.02(11) ?
C17A Ir1A B1A . . 89.38(15) ?
C2A Ir1A B1A . . 38.32(16) ?
C56A Ir1A B1A . . 154.92(16) ?
C55A Ir1A B1A . . 117.76(17) ?
C51A Ir1A B1A . . 111.60(15) ?
C52A Ir1A B1A . . 89.28(15) ?
P1A Ir1A B1A . . 100.32(12) ?
C17A Ir1A H01 . . 82.1(13) ?
C2A Ir1A H01 . . 76.6(13) ?
C56A Ir1A H01 . . 116.5(13) ?
C55A Ir1A H01 . . 79.6(13) ?
C51A Ir1A H01 . . 121.1(13) ?
C52A Ir1A H01 . . 86.1(13) ?
P1A Ir1A H01 . . 134.3(13) ?
B1A Ir1A H01 . . 38.4(13) ?
C11A P1A C21A . . 110.50(18) ?
C11A P1A C1A . . 104.86(18) ?
C21A P1A C1A . . 117.23(19) ?
C11A P1A Ir1A . . 108.30(14) ?
C21A P1A Ir1A . . 124.49(13) ?
C1A P1A Ir1A . . 88.41(13) ?
C2A B1A C31A . . 121.1(4) ?
C2A B1A C41A . . 114.9(4) ?
C31A B1A C41A . . 110.2(3) ?
C2A B1A Ir1A . . 60.4(2) ?
C31A B1A Ir1A . . 121.5(3) ?
C41A B1A Ir1A . . 120.8(3) ?
C2A B1A H01 . . 101.0(14) ?
C31A B1A H01 . . 104.5(14) ?
C41A B1A H01 . . 102.1(14) ?
Ir1A B1A H01 . . 40.8(13) ?
C2A C1A P1A . . 94.3(2) ?
C2A C1A H101 . . 112.9 ?
P1A C1A H101 . . 112.9 ?
C2A C1A H102 . . 112.9 ?
P1A C1A H102 . . 112.9 ?
H101 C1A H102 . . 110.3 ?
C1A C2A B1A . . 129.4(3) ?
C1A C2A Ir1A . . 103.3(2) ?
B1A C2A Ir1A . . 81.3(3) ?
C1A C2A H2A . . 111.(2) ?
B1A C2A H2A . . 116.(2) ?
Ir1A C2A H2A . . 106.(2) ?
C12A C11A C16A . . 121.0(4) ?
C12A C11A P1A . . 110.2(3) ?
C16A C11A P1A . . 128.7(3) ?
C13A C12A C11A . . 118.6(4) ?
C13A C12A C17A . . 120.9(4) ?
C11A C12A C17A . . 120.4(3) ?
C14A C13A C12A . . 121.7(4) ?
C14A C13A H13A . . 119.1 ?
C12A C13A H13A . . 119.1 ?
C13A C14A C15A . . 118.2(4) ?
C13A C14A C18A . . 121.0(4) ?
C15A C14A C18A . . 120.8(4) ?
C16A C15A C14A . . 122.3(4) ?
C16A C15A H15A . . 118.9 ?
C14A C15A H15A . . 118.9 ?
C15A C16A C11A . . 117.9(4) ?
C15A C16A C19A . . 119.3(4) ?
C11A C16A C19A . . 122.8(4) ?
C12A C17A Ir1A . . 118.1(3) ?
C12A C17A H17A . . 107.8 ?
Ir1A C17A H17A . . 107.8 ?
C12A C17A H17B . . 107.8 ?
Ir1A C17A H17B . . 107.8 ?
H17A C17A H17B . . 107.1 ?
C14A C18A H18A . . 109.5 ?
C14A C18A H18B . . 109.5 ?
H18A C18A H18B . . 109.5 ?
C14A C18A H18C . . 109.5 ?
H18A C18A H18C . . 109.5 ?
H18B C18A H18C . . 109.5 ?
C16A C19A H19A . . 109.5 ?
C16A C19A H19B . . 109.5 ?
H19A C19A H19B . . 109.5 ?
C16A C19A H19C . . 109.5 ?
H19A C19A H19C . . 109.5 ?
H19B C19A H19C . . 109.5 ?
C22A C21A C26A . . 118.7(4) ?
C22A C21A P1A . . 116.8(3) ?
C26A C21A P1A . . 124.5(3) ?
C23A C22A C21A . . 119.5(4) ?
C23A C22A C27A . . 116.2(4) ?
C21A C22A C27A . . 124.3(4) ?
C24A C23A C22A . . 121.9(4) ?
C24A C23A H23A . . 119.0 ?
C22A C23A H23A . . 119.0 ?
C25A C24A C23A . . 117.8(4) ?
C25A C24A C28A . . 121.8(4) ?
C23A C24A C28A . . 120.3(4) ?
C24A C25A C26A . . 123.1(4) ?
C24A C25A H25A . . 118.4 ?
C26A C25A H25A . . 118.4 ?
C25A C26A C21A . . 118.7(4) ?
C25A C26A C29A . . 116.6(4) ?
C21A C26A C29A . . 124.7(4) ?
C22A C27A H27A . . 109.5 ?
C22A C27A H27B . . 109.5 ?
H27A C27A H27B . . 109.5 ?
C22A C27A H27C . . 109.5 ?
H27A C27A H27C . . 109.5 ?
H27B C27A H27C . . 109.5 ?
C24A C28A H28A . . 109.5 ?
C24A C28A H28B . . 109.5 ?
H28A C28A H28B . . 109.5 ?
C24A C28A H28C . . 109.5 ?
H28A C28A H28C . . 109.5 ?
H28B C28A H28C . . 109.5 ?
C26A C29A H29A . . 109.5 ?
C26A C29A H29B . . 109.5 ?
H29A C29A H29B . . 109.5 ?
C26A C29A H29C . . 109.5 ?
H29A C29A H29C . . 109.5 ?
H29B C29A H29C . . 109.5 ?
C36A C31A C32A . . 114.0(4) ?
C36A C31A B1A . . 124.9(4) ?
C32A C31A B1A . . 120.7(4) ?
F32A C32A C33A . . 115.5(4) ?
F32A C32A C31A . . 120.2(4) ?
C33A C32A C31A . . 124.3(5) ?
F33A C33A C32A . . 121.1(5) ?
F33A C33A C34A . . 119.6(4) ?
C32A C33A C34A . . 119.3(5) ?
F34A C34A C35A . . 120.0(5) ?
F34A C34A C33A . . 120.5(5) ?
C35A C34A C33A . . 119.5(4) ?
F35A C35A C34A . . 120.4(4) ?
F35A C35A C36A . . 120.3(5) ?
C34A C35A C36A . . 119.4(5) ?
F36A C36A C31A . . 120.2(4) ?
F36A C36A C35A . . 116.1(4) ?
C31A C36A C35A . . 123.6(5) ?
C42A C41A C46A . . 113.7(4) ?
C42A C41A B1A . . 120.3(4) ?
C46A C41A B1A . . 125.9(4) ?
F42A C42A C43A . . 115.7(4) ?
F42A C42A C41A . . 120.5(4) ?
C43A C42A C41A . . 123.8(5) ?
F43A C43A C44A . . 120.9(4) ?
F43A C43A C42A . . 119.7(5) ?
C44A C43A C42A . . 119.3(5) ?
F44A C44A C43A . . 119.9(5) ?
F44A C44A C45A . . 120.4(5) ?
C43A C44A C45A . . 119.7(4) ?
F45A C45A C44A . . 120.2(4) ?
F45A C45A C46A . . 120.5(5) ?
C44A C45A C46A . . 119.3(5) ?
F46A C46A C45A . . 115.9(4) ?
F46A C46A C41A . . 120.1(4) ?
C45A C46A C41A . . 124.0(5) ?
C52A C51A C58A . . 124.6(4) ?
C52A C51A Ir1A . . 72.6(2) ?
C58A C51A Ir1A . . 110.6(3) ?
C52A C51A H51A . . 117.7 ?
C58A C51A H51A . . 117.7 ?
Ir1A C51A H51A . . 86.8 ?
C51A C52A C53A . . 121.7(4) ?
C51A C52A Ir1A . . 71.6(2) ?
C53A C52A Ir1A . . 113.2(3) ?
C51A C52A H52A . . 119.1 ?
C53A C52A H52A . . 119.1 ?
Ir1A C52A H52A . . 85.4 ?
C52A C53A C54A . . 114.1(4) ?
C52A C53A H53A . . 108.7 ?
C54A C53A H53A . . 108.7 ?
C52A C53A H53B . . 108.7 ?
C54A C53A H53B . . 108.7 ?
H53A C53A H53B . . 107.6 ?
C55A C54A C53A . . 114.6(4) ?
C55A C54A H54A . . 108.6 ?
C53A C54A H54A . . 108.6 ?
C55A C54A H54B . . 108.6 ?
C53A C54A H54B . . 108.6 ?
H54A C54A H54B . . 107.6 ?
C56A C55A C54A . . 124.0(4) ?
C56A C55A Ir1A . . 71.2(2) ?
C54A C55A Ir1A . . 112.2(3) ?
C56A C55A H55A . . 118.0 ?
C54A C55A H55A . . 118.0 ?
Ir1A C55A H55A . . 86.6 ?
C55A C56A C57A . . 120.8(4) ?
C55A C56A Ir1A . . 71.4(2) ?
C57A C56A Ir1A . . 114.3(3) ?
C55A C56A H56A . . 119.6 ?
C57A C56A H56A . . 119.6 ?
Ir1A C56A H56A . . 84.6 ?
C56A C57A C58A . . 113.7(4) ?
C56A C57A H57A . . 108.8 ?
C58A C57A H57A . . 108.8 ?
C56A C57A H57B . . 108.8 ?
C58A C57A H57B . . 108.8 ?
H57A C57A H57B . . 107.7 ?
C51A C58A C57A . . 114.5(3) ?
C51A C58A H58A . . 108.6 ?
C57A C58A H58A . . 108.6 ?
C51A C58A H58B . . 108.6 ?
C57A C58A H58B . . 108.6 ?
H58A C58A H58B . . 107.6 ?
C17B Ir1B C2B . . 100.08(16) ?
C17B Ir1B C52B . . 86.49(15) ?
C2B Ir1B C52B . . 154.19(16) ?
C17B Ir1B C51B . . 85.54(15) ?
C2B Ir1B C51B . . 166.59(15) ?
C52B Ir1B C51B . . 37.35(15) ?
C17B Ir1B C56B . . 156.45(15) ?
C2B Ir1B C56B . . 91.21(15) ?
C52B Ir1B C56B . . 92.29(15) ?
C51B Ir1B C56B . . 79.43(15) ?
C17B Ir1B C55B . . 162.65(15) ?
C2B Ir1B C55B . . 88.89(16) ?
C52B Ir1B C55B . . 79.26(16) ?
C51B Ir1B C55B . . 89.01(16) ?
C56B Ir1B C55B . . 35.77(15) ?
C17B Ir1B P1B . . 78.09(11) ?
C2B Ir1B P1B . . 67.07(10) ?
C52B Ir1B P1B . . 138.63(12) ?
C51B Ir1B P1B . . 102.65(11) ?
C56B Ir1B P1B . . 87.58(11) ?
C55B Ir1B P1B . . 119.21(11) ?
C17B Ir1B B1B . . 89.62(15) ?
C2B Ir1B B1B . . 38.22(15) ?
C52B Ir1B B1B . . 117.81(16) ?
C51B Ir1B B1B . . 154.88(16) ?
C56B Ir1B B1B . . 111.50(15) ?
C55B Ir1B B1B . . 88.35(15) ?
P1B Ir1B B1B . . 100.42(11) ?
C17B Ir1B H02 . . 80.9(13) ?
C2B Ir1B H02 . . 74.4(13) ?
C52B Ir1B H02 . . 82.2(13) ?
C51B Ir1B H02 . . 118.8(13) ?
C56B Ir1B H02 . . 122.2(13) ?
C55B Ir1B H02 . . 87.3(13) ?
P1B Ir1B H02 . . 131.5(13) ?
B1B Ir1B H02 . . 36.1(13) ?
C11B P1B C21B . . 111.53(19) ?
C11B P1B C1B . . 104.58(18) ?
C21B P1B C1B . . 118.38(19) ?
C11B P1B Ir1B . . 108.27(13) ?
C21B P1B Ir1B . . 122.62(13) ?
C1B P1B Ir1B . . 88.34(13) ?
C2B B1B C41B . . 114.9(4) ?
C2B B1B C31B . . 121.7(3) ?
C41B B1B C31B . . 109.8(3) ?
C2B B1B Ir1B . . 60.5(2) ?
C41B B1B Ir1B . . 121.3(3) ?
C31B B1B Ir1B . . 121.0(3) ?
C2B B1B H02 . . 99.1(14) ?
C41B B1B H02 . . 105.7(14) ?
C31B B1B H02 . . 102.9(14) ?
Ir1B B1B H02 . . 38.6(14) ?
C2B C1B P1B . . 94.5(2) ?
C2B C1B H111 . . 112.8 ?
P1B C1B H111 . . 112.8 ?
C2B C1B H112 . . 112.8 ?
P1B C1B H112 . . 112.8 ?
H111 C1B H112 . . 110.3 ?
C1B C2B B1B . . 129.6(4) ?
C1B C2B Ir1B . . 103.1(3) ?
B1B C2B Ir1B . . 81.3(2) ?
C1B C2B H2B . . 109.(2) ?
B1B C2B H2B . . 117.(2) ?
Ir1B C2B H2B . . 110.(2) ?
C12B C11B C16B . . 121.3(4) ?
C12B C11B P1B . . 110.6(3) ?
C16B C11B P1B . . 128.0(3) ?
C11B C12B C13B . . 119.1(4) ?
C11B C12B C17B . . 119.9(3) ?
C13B C12B C17B . . 120.8(4) ?
C14B C13B C12B . . 121.0(4) ?
C14B C13B H13B . . 119.5 ?
C12B C13B H13B . . 119.5 ?
C13B C14B C15B . . 118.3(4) ?
C13B C14B C18B . . 120.6(4) ?
C15B C14B C18B . . 121.1(4) ?
C16B C15B C14B . . 122.7(4) ?
C16B C15B H15B . . 118.7 ?
C14B C15B H15B . . 118.7 ?
C15B C16B C11B . . 117.3(4) ?
C15B C16B C19B . . 120.1(4) ?
C11B C16B C19B . . 122.6(4) ?
C12B C17B Ir1B . . 118.2(3) ?
C12B C17B H17C . . 107.8 ?
Ir1B C17B H17C . . 107.8 ?
C12B C17B H17D . . 107.8 ?
Ir1B C17B H17D . . 107.8 ?
H17C C17B H17D . . 107.1 ?
C14B C18B H18D . . 109.5 ?
C14B C18B H18E . . 109.5 ?
H18D C18B H18E . . 109.5 ?
C14B C18B H18F . . 109.5 ?
H18D C18B H18F . . 109.5 ?
H18E C18B H18F . . 109.5 ?
C16B C19B H19D . . 109.5 ?
C16B C19B H19E . . 109.5 ?
H19D C19B H19E . . 109.5 ?
C16B C19B H19F . . 109.5 ?
H19D C19B H19F . . 109.5 ?
H19E C19B H19F . . 109.5 ?
C26B C21B C22B . . 118.8(4) ?
C26B C21B P1B . . 123.5(3) ?
C22B C21B P1B . . 117.3(3) ?
C23B C22B C21B . . 119.3(4) ?
C23B C22B C27B . . 116.6(4) ?
C21B C22B C27B . . 124.0(4) ?
C24B C23B C22B . . 122.6(4) ?
C24B C23B H23B . . 118.7 ?
C22B C23B H23B . . 118.7 ?
C25B C24B C23B . . 117.3(4) ?
C25B C24B C28B . . 121.6(5) ?
C23B C24B C28B . . 121.1(5) ?
C24B C25B C26B . . 123.0(4) ?
C24B C25B H25B . . 118.5 ?
C26B C25B H25B . . 118.5 ?
C25B C26B C21B . . 118.8(4) ?
C25B C26B C29B . . 115.7(4) ?
C21B C26B C29B . . 125.5(4) ?
C22B C27B H27D . . 109.5 ?
C22B C27B H27E . . 109.5 ?
H27D C27B H27E . . 109.5 ?
C22B C27B H27F . . 109.5 ?
H27D C27B H27F . . 109.5 ?
H27E C27B H27F . . 109.5 ?
C24B C28B H28D . . 109.5 ?
C24B C28B H28E . . 109.5 ?
H28D C28B H28E . . 109.5 ?
C24B C28B H28F . . 109.5 ?
H28D C28B H28F . . 109.5 ?
H28E C28B H28F . . 109.5 ?
C26B C29B H29D . . 109.5 ?
C26B C29B H29E . . 109.5 ?
H29D C29B H29E . . 109.5 ?
C26B C29B H29F . . 109.5 ?
H29D C29B H29F . . 109.5 ?
H29E C29B H29F . . 109.5 ?
C36B C31B C32B . . 114.5(4) ?
C36B C31B B1B . . 125.2(4) ?
C32B C31B B1B . . 119.9(4) ?
F32B C32B C33B . . 116.4(4) ?
F32B C32B C31B . . 120.4(4) ?
C33B C32B C31B . . 123.1(5) ?
F33B C33B C34B . . 120.1(4) ?
F33B C33B C32B . . 120.3(5) ?
C34B C33B C32B . . 119.6(5) ?
F34B C34B C33B . . 120.3(5) ?
F34B C34B C35B . . 119.4(5) ?
C33B C34B C35B . . 120.3(4) ?
F35B C35B C34B . . 120.6(4) ?
F35B C35B C36B . . 120.9(5) ?
C34B C35B C36B . . 118.5(5) ?
F36B C36B C31B . . 120.1(4) ?
F36B C36B C35B . . 115.9(4) ?
C31B C36B C35B . . 124.0(4) ?
C42B C41B C46B . . 113.7(4) ?
C42B C41B B1B . . 120.7(4) ?
C46B C41B B1B . . 125.5(4) ?
F42B C42B C41B . . 120.7(3) ?
F42B C42B C43B . . 115.3(4) ?
C41B C42B C43B . . 124.0(4) ?
F43B C43B C44B . . 120.4(4) ?
F43B C43B C42B . . 120.6(4) ?
C44B C43B C42B . . 119.1(4) ?
F44B C44B C43B . . 120.0(4) ?
F44B C44B C45B . . 120.2(4) ?
C43B C44B C45B . . 119.8(4) ?
F45B C45B C44B . . 120.2(4) ?
F45B C45B C46B . . 120.5(5) ?
C44B C45B C46B . . 119.3(4) ?
F46B C46B C45B . . 116.4(4) ?
F46B C46B C41B . . 119.4(4) ?
C45B C46B C41B . . 124.2(4) ?
C52B C51B C58B . . 120.6(4) ?
C52B C51B Ir1B . . 71.2(2) ?
C58B C51B Ir1B . . 114.2(3) ?
C52B C51B H51B . . 119.7 ?
C58B C51B H51B . . 119.7 ?
Ir1B C51B H51B . . 84.8 ?
C51B C52B C53B . . 124.3(4) ?
C51B C52B Ir1B . . 71.4(2) ?
C53B C52B Ir1B . . 112.2(3) ?
C51B C52B H52B . . 117.8 ?
C53B C52B H52B . . 117.8 ?
Ir1B C52B H52B . . 86.4 ?
C54B C53B C52B . . 115.6(4) ?
C54B C53B H53C . . 108.4 ?
C52B C53B H53C . . 108.4 ?
C54B C53B H53D . . 108.4 ?
C52B C53B H53D . . 108.4 ?
H53C C53B H53D . . 107.4 ?
C53B C54B C55B . . 115.1(4) ?
C53B C54B H54C . . 108.5 ?
C55B C54B H54C . . 108.5 ?
C53B C54B H54D . . 108.5 ?
C55B C54B H54D . . 108.5 ?
H54C C54B H54D . . 107.5 ?
C56B C55B C54B . . 121.6(4) ?
C56B C55B Ir1B . . 71.8(2) ?
C54B C55B Ir1B . . 112.9(3) ?
C56B C55B H55B . . 119.2 ?
C54B C55B H55B . . 119.2 ?
Ir1B C55B H55B . . 85.4 ?
C55B C56B C57B . . 124.6(4) ?
C55B C56B Ir1B . . 72.4(2) ?
C57B C56B Ir1B . . 111.1(3) ?
C55B C56B H56B . . 117.7 ?
C57B C56B H56B . . 117.7 ?
Ir1B C56B H56B . . 86.5 ?
C58B C57B C56B . . 115.2(4) ?
C58B C57B H57C . . 108.5 ?
C56B C57B H57C . . 108.5 ?
C58B C57B H57D . . 108.5 ?
C56B C57B H57D . . 108.5 ?
H57C C57B H57D . . 107.5 ?
C57B C58B C51B . . 114.9(4) ?
C57B C58B H58C . . 108.5 ?
C51B C58B H58C . . 108.5 ?
C57B C58B H58D . . 108.5 ?
C51B C58B H58D . . 108.5 ?
H58C C58B H58D . . 107.5 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C11A P1A C1A C2A . . . . 129.6(3) ?
C21A P1A C1A C2A . . . . -107.4(3) ?
Ir1A P1A C1A C2A . . . . 21.1(2) ?
P1A C1A C2A B1A . . . . -113.0(4) ?
P1A C1A C2A Ir1A . . . . -23.4(2) ?
C31A B1A C2A C1A . . . . -10.9(7) ?
C41A B1A C2A C1A . . . . -147.3(4) ?
Ir1A B1A C2A C1A . . . . 100.1(4) ?
C31A B1A C2A Ir1A . . . . -111.0(4) ?
C41A B1A C2A Ir1A . . . . 112.6(3) ?
C21A P1A C11A C12A . . . . 147.7(3) ?
C1A P1A C11A C12A . . . . -85.1(3) ?
Ir1A P1A C11A C12A . . . . 8.2(3) ?
C21A P1A C11A C16A . . . . -36.0(4) ?
C1A P1A C11A C16A . . . . 91.2(4) ?
Ir1A P1A C11A C16A . . . . -175.5(3) ?
C16A C11A C12A C13A . . . . 6.1(6) ?
P1A C11A C12A C13A . . . . -177.2(3) ?
C16A C11A C12A C17A . . . . -168.7(4) ?
P1A C11A C12A C17A . . . . 8.0(5) ?
C11A C12A C13A C14A . . . . -2.7(6) ?
C17A C12A C13A C14A . . . . 172.1(4) ?
C12A C13A C14A C15A . . . . -1.8(6) ?
C12A C13A C14A C18A . . . . -179.8(4) ?
C13A C14A C15A C16A . . . . 3.0(6) ?
C18A C14A C15A C16A . . . . -179.0(4) ?
C14A C15A C16A C11A . . . . 0.3(6) ?
C14A C15A C16A C19A . . . . -179.7(4) ?
C12A C11A C16A C15A . . . . -4.9(6) ?
P1A C11A C16A C15A . . . . 179.1(3) ?
C12A C11A C16A C19A . . . . 175.1(4) ?
P1A C11A C16A C19A . . . . -1.0(6) ?
C13A C12A C17A Ir1A . . . . 162.1(3) ?
C11A C12A C17A Ir1A . . . . -23.2(5) ?
C11A P1A C21A C22A . . . . -45.0(4) ?
C1A P1A C21A C22A . . . . -165.0(3) ?
Ir1A P1A C21A C22A . . . . 86.6(3) ?
C11A P1A C21A C26A . . . . 136.6(3) ?
C1A P1A C21A C26A . . . . 16.6(4) ?
Ir1A P1A C21A C26A . . . . -91.8(4) ?
C26A C21A C22A C23A . . . . -5.1(6) ?
P1A C21A C22A C23A . . . . 176.4(3) ?
C26A C21A C22A C27A . . . . 173.4(4) ?
P1A C21A C22A C27A . . . . -5.1(5) ?
C21A C22A C23A C24A . . . . 1.3(6) ?
C27A C22A C23A C24A . . . . -177.3(4) ?
C22A C23A C24A C25A . . . . 2.4(6) ?
C22A C23A C24A C28A . . . . 179.5(4) ?
C23A C24A C25A C26A . . . . -2.3(6) ?
C28A C24A C25A C26A . . . . -179.3(4) ?
C24A C25A C26A C21A . . . . -1.5(6) ?
C24A C25A C26A C29A . . . . 175.9(4) ?
C22A C21A C26A C25A . . . . 5.2(6) ?
P1A C21A C26A C25A . . . . -176.4(3) ?
C22A C21A C26A C29A . . . . -172.0(4) ?
P1A C21A C26A C29A . . . . 6.4(6) ?
C2A B1A C31A C36A . . . . 142.2(4) ?
C41A B1A C31A C36A . . . . -79.6(5) ?
Ir1A B1A C31A C36A . . . . 70.2(5) ?
C2A B1A C31A C32A . . . . -46.0(6) ?
C41A B1A C31A C32A . . . . 92.2(5) ?
Ir1A B1A C31A C32A . . . . -118.0(4) ?
C36A C31A C32A F32A . . . . 178.1(4) ?
B1A C31A C32A F32A . . . . 5.4(6) ?
C36A C31A C32A C33A . . . . -0.3(6) ?
B1A C31A C32A C33A . . . . -173.0(4) ?
F32A C32A C33A F33A . . . . 1.8(6) ?
C31A C32A C33A F33A . . . . -179.7(4) ?
F32A C32A C33A C34A . . . . -178.2(4) ?
C31A C32A C33A C34A . . . . 0.3(7) ?
F33A C33A C34A F34A . . . . -0.3(8) ?
C32A C33A C34A F34A . . . . 179.7(4) ?
F33A C33A C34A C35A . . . . -179.3(5) ?
C32A C33A C34A C35A . . . . 0.7(8) ?
F34A C34A C35A F35A . . . . -0.9(8) ?
C33A C34A C35A F35A . . . . 178.1(5) ?
F34A C34A C35A C36A . . . . 179.5(5) ?
C33A C34A C35A C36A . . . . -1.5(8) ?
C32A C31A C36A F36A . . . . -179.9(4) ?
B1A C31A C36A F36A . . . . -7.6(6) ?
C32A C31A C36A C35A . . . . -0.5(6) ?
B1A C31A C36A C35A . . . . 171.8(4) ?
F35A C35A C36A F36A . . . . 1.3(7) ?
C34A C35A C36A F36A . . . . -179.2(4) ?
F35A C35A C36A C31A . . . . -178.1(4) ?
C34A C35A C36A C31A . . . . 1.4(8) ?
C2A B1A C41A C42A . . . . 48.0(5) ?
C31A B1A C41A C42A . . . . -93.0(5) ?
Ir1A B1A C41A C42A . . . . 117.0(4) ?
C2A B1A C41A C46A . . . . -134.2(4) ?
C31A B1A C41A C46A . . . . 84.9(5) ?
Ir1A B1A C41A C46A . . . . -65.1(5) ?
C46A C41A C42A F42A . . . . -179.1(4) ?
B1A C41A C42A F42A . . . . -1.0(6) ?
C46A C41A C42A C43A . . . . -0.4(6) ?
B1A C41A C42A C43A . . . . 177.7(4) ?
F42A C42A C43A F43A . . . . -0.7(6) ?
C41A C42A C43A F43A . . . . -179.5(4) ?
F42A C42A C43A C44A . . . . 179.9(4) ?
C41A C42A C43A C44A . . . . 1.1(6) ?
F43A C43A C44A F44A . . . . 0.3(6) ?
C42A C43A C44A F44A . . . . 179.6(4) ?
F43A C43A C44A C45A . . . . 179.4(4) ?
C42A C43A C44A C45A . . . . -1.2(7) ?
F44A C44A C45A F45A . . . . -0.9(7) ?
C43A C44A C45A F45A . . . . 179.9(4) ?
F44A C44A C45A C46A . . . . 179.7(4) ?
C43A C44A C45A C46A . . . . 0.6(7) ?
F45A C45A C46A F46A . . . . 0.6(7) ?
C44A C45A C46A F46A . . . . 179.9(4) ?
F45A C45A C46A C41A . . . . -179.2(4) ?
C44A C45A C46A C41A . . . . 0.2(7) ?
C42A C41A C46A F46A . . . . 180.0(4) ?
B1A C41A C46A F46A . . . . 2.1(7) ?
C42A C41A C46A C45A . . . . -0.3(6) ?
B1A C41A C46A C45A . . . . -178.2(4) ?
C58A C51A C52A C53A . . . . 3.0(6) ?
Ir1A C51A C52A C53A . . . . 106.4(4) ?
C58A C51A C52A Ir1A . . . . -103.4(4) ?
C51A C52A C53A C54A . . . . -89.7(5) ?
Ir1A C52A C53A C54A . . . . -7.7(5) ?
C52A C53A C54A C55A . . . . 24.3(6) ?
C53A C54A C55A C56A . . . . 52.4(7) ?
C53A C54A C55A Ir1A . . . . -29.3(5) ?
C54A C55A C56A C57A . . . . 3.3(7) ?
Ir1A C55A C56A C57A . . . . 107.8(4) ?
C54A C55A C56A Ir1A . . . . -104.5(4) ?
C55A C56A C57A C58A . . . . -90.1(5) ?
Ir1A C56A C57A C58A . . . . -8.0(5) ?
C52A C51A C58A C57A . . . . 52.2(5) ?
Ir1A C51A C58A C57A . . . . -30.3(4) ?
C56A C57A C58A C51A . . . . 25.7(5) ?
C11B P1B C1B C2B . . . . -129.6(3) ?
C21B P1B C1B C2B . . . . 105.6(3) ?
Ir1B P1B C1B C2B . . . . -21.1(2) ?
P1B C1B C2B B1B . . . . 112.9(4) ?
P1B C1B C2B Ir1B . . . . 23.4(2) ?
C41B B1B C2B C1B . . . . 146.8(4) ?
C31B B1B C2B C1B . . . . 10.4(7) ?
Ir1B B1B C2B C1B . . . . -99.8(4) ?
C41B B1B C2B Ir1B . . . . -113.3(3) ?
C31B B1B C2B Ir1B . . . . 110.2(4) ?
C21B P1B C11B C12B . . . . -145.2(3) ?
C1B P1B C11B C12B . . . . 85.7(3) ?
Ir1B P1B C11B C12B . . . . -7.4(3) ?
C21B P1B C11B C16B . . . . 38.0(4) ?
C1B P1B C11B C16B . . . . -91.1(4) ?
Ir1B P1B C11B C16B . . . . 175.7(3) ?
C16B C11B C12B C13B . . . . -6.7(6) ?
P1B C11B C12B C13B . . . . 176.2(3) ?
C16B C11B C12B C17B . . . . 168.2(4) ?
P1B C11B C12B C17B . . . . -8.9(5) ?
C11B C12B C13B C14B . . . . 3.4(6) ?
C17B C12B C13B C14B . . . . -171.4(4) ?
C12B C13B C14B C15B . . . . 1.6(6) ?
C12B C13B C14B C18B . . . . 179.9(4) ?
C13B C14B C15B C16B . . . . -3.7(6) ?
C18B C14B C15B C16B . . . . 178.0(4) ?
C14B C15B C16B C11B . . . . 0.6(6) ?
C14B C15B C16B C19B . . . . 179.8(4) ?
C12B C11B C16B C15B . . . . 4.7(6) ?
P1B C11B C16B C15B . . . . -178.8(3) ?
C12B C11B C16B C19B . . . . -174.4(4) ?
P1B C11B C16B C19B . . . . 2.1(6) ?
C11B C12B C17B Ir1B . . . . 23.9(5) ?
C13B C12B C17B Ir1B . . . . -161.3(3) ?
C11B P1B C21B C26B . . . . -141.6(3) ?
C1B P1B C21B C26B . . . . -20.3(4) ?
Ir1B P1B C21B C26B . . . . 87.6(4) ?
C11B P1B C21B C22B . . . . 45.1(4) ?
C1B P1B C21B C22B . . . . 166.4(3) ?
Ir1B P1B C21B C22B . . . . -85.7(3) ?
C26B C21B C22B C23B . . . . 2.9(6) ?
P1B C21B C22B C23B . . . . 176.5(3) ?
C26B C21B C22B C27B . . . . -174.7(4) ?
P1B C21B C22B C27B . . . . -1.0(5) ?
C21B C22B C23B C24B . . . . -1.1(6) ?
C27B C22B C23B C24B . . . . 176.6(4) ?
C22B C23B C24B C25B . . . . -0.7(7) ?
C22B C23B C24B C28B . . . . -178.2(4) ?
C23B C24B C25B C26B . . . . 0.7(7) ?
C28B C24B C25B C26B . . . . 178.2(4) ?
C24B C25B C26B C21B . . . . 1.1(7) ?
C24B C25B C26B C29B . . . . -176.6(4) ?
C22B C21B C26B C25B . . . . -2.9(6) ?
P1B C21B C26B C25B . . . . -176.1(3) ?
C22B C21B C26B C29B . . . . 174.6(4) ?
P1B C21B C26B C29B . . . . 1.4(6) ?
C2B B1B C31B C36B . . . . -140.6(4) ?
C41B B1B C31B C36B . . . . 81.0(5) ?
Ir1B B1B C31B C36B . . . . -68.3(5) ?
C2B B1B C31B C32B . . . . 47.9(6) ?
C41B B1B C31B C32B . . . . -90.5(5) ?
Ir1B B1B C31B C32B . . . . 120.2(4) ?
C36B C31B C32B F32B . . . . -178.8(4) ?
B1B C31B C32B F32B . . . . -6.5(6) ?
C36B C31B C32B C33B . . . . -0.4(6) ?
B1B C31B C32B C33B . . . . 171.9(4) ?
F32B C32B C33B F33B . . . . -2.1(6) ?
C31B C32B C33B F33B . . . . 179.4(4) ?
F32B C32B C33B C34B . . . . 178.3(4) ?
C31B C32B C33B C34B . . . . -0.1(7) ?
F33B C33B C34B F34B . . . . 0.7(8) ?
C32B C33B C34B F34B . . . . -179.7(4) ?
F33B C33B C34B C35B . . . . -179.5(5) ?
C32B C33B C34B C35B . . . . 0.0(8) ?
F34B C34B C35B F35B . . . . 0.8(8) ?
C33B C34B C35B F35B . . . . -178.9(5) ?
F34B C34B C35B C36B . . . . -179.7(4) ?
C33B C34B C35B C36B . . . . 0.6(8) ?
C32B C31B C36B F36B . . . . -179.4(4) ?
B1B C31B C36B F36B . . . . 8.7(6) ?
C32B C31B C36B C35B . . . . 1.1(6) ?
B1B C31B C36B C35B . . . . -170.8(4) ?
F35B C35B C36B F36B . . . . -1.2(6) ?
C34B C35B C36B F36B . . . . 179.3(4) ?
F35B C35B C36B C31B . . . . 178.3(4) ?
C34B C35B C36B C31B . . . . -1.2(7) ?
C2B B1B C41B C42B . . . . -45.0(5) ?
C31B B1B C41B C42B . . . . 96.5(4) ?
Ir1B B1B C41B C42B . . . . -114.3(4) ?
C2B B1B C41B C46B . . . . 137.8(4) ?
C31B B1B C41B C46B . . . . -80.7(5) ?
Ir1B B1B C41B C46B . . . . 68.5(5) ?
C46B C41B C42B F42B . . . . 179.3(4) ?
B1B C41B C42B F42B . . . . 1.8(6) ?
C46B C41B C42B C43B . . . . 0.6(6) ?
B1B C41B C42B C43B . . . . -176.9(4) ?
F42B C42B C43B F43B . . . . 0.9(5) ?
C41B C42B C43B F43B . . . . 179.7(4) ?
F42B C42B C43B C44B . . . . -179.5(3) ?
C41B C42B C43B C44B . . . . -0.7(6) ?
F43B C43B C44B F44B . . . . -0.5(6) ?
C42B C43B C44B F44B . . . . 179.9(3) ?
F43B C43B C44B C45B . . . . 179.5(4) ?
C42B C43B C44B C45B . . . . 0.0(6) ?
F44B C44B C45B F45B . . . . 0.9(6) ?
C43B C44B C45B F45B . . . . -179.2(4) ?
F44B C44B C45B C46B . . . . -179.1(4) ?
C43B C44B C45B C46B . . . . 0.8(7) ?
F45B C45B C46B F46B . . . . 0.6(6) ?
C44B C45B C46B F46B . . . . -179.4(4) ?
F45B C45B C46B C41B . . . . 179.0(4) ?
C44B C45B C46B C41B . . . . -1.0(7) ?
C42B C41B C46B F46B . . . . 178.7(4) ?
B1B C41B C46B F46B . . . . -4.0(6) ?
C42B C41B C46B C45B . . . . 0.2(6) ?
B1B C41B C46B C45B . . . . 177.6(4) ?
C58B C51B C52B C53B . . . . -3.0(6) ?
Ir1B C51B C52B C53B . . . . 104.6(4) ?
C58B C51B C52B Ir1B . . . . -107.6(4) ?
C51B C52B C53B C54B . . . . -56.4(7) ?
Ir1B C52B C53B C54B . . . . 25.6(6) ?
C52B C53B C54B C55B . . . . -19.1(7) ?
C53B C54B C55B C56B . . . . 85.5(6) ?
C53B C54B C55B Ir1B . . . . 3.4(6) ?
C54B C55B C56B C57B . . . . -2.4(6) ?
Ir1B C55B C56B C57B . . . . 103.8(4) ?
C54B C55B C56B Ir1B . . . . -106.2(4) ?
C55B C56B C57B C58B . . . . -57.0(6) ?
Ir1B C56B C57B C58B . . . . 25.7(5) ?
C56B C57B C58B C51B . . . . -19.8(6) ?
C52B C51B C58B C57B . . . . 85.6(5) ?
Ir1B C51B C58B C57B . . . . 3.8(5) ?



#=============================================================================
#  end of cif data for "erk9340" (compound 13)
#=============================================================================
#=============================================================================
#  end of cif file
#=============================================================================
