# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_try1
_database_code_depnum_ccdc_archive 'CCDC 2090438'
loop_
_audit_author_name
_audit_author_address
'Alexander S. Filatov'
;University of Chicago
United States of America
;
_audit_update_record             
;
2021-06-16 deposited with the CCDC.	2022-03-15 downloaded from the CCDC.
;
_audit_creation_date             2020-09-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H14 B F3 P Se, C24 H20 P'
_chemical_formula_sum            'C42 H34 B F3 P2 Se'
_chemical_formula_weight         747.40
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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                   9.6724(5)
_cell_length_b                   12.8821(6)
_cell_length_c                   14.5407(7)
_cell_angle_alpha                84.9610(10)
_cell_angle_beta                 77.687(2)
_cell_angle_gamma                74.085(2)
_cell_volume                     1701.43(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9805
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.855
_shelx_estimated_absorpt_T_min   0.704
_exptl_absorpt_coefficient_mu    1.245
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0908 before and 0.0435 after correction. The Ratio of minimum to maximum transmission is 0.8998. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.303
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            62543
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.379
_diffrn_reflns_theta_min         2.233
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            CMOS
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus X-ray tube'
_diffrn_source_type              'INCOATEC ImuS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7613
_reflns_number_total             8501
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V.8.35A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX3 v.2015.9-0 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V.8.35A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    
;
OLEX2: a complete structure solution, refinement and analysis program 
Dolomanov et al., 2009

Mercury: visualization and analysis of crystal structures
Macrae, et al., 2006

O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann.
J. Appl. Cryst. (2009). 42, 339-341;

C. F. Macrae, P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor,
M. Towler and J. van de Streek, J. Appl. Cryst. (2006). 39, 453-457.
;
_computing_publication_material  
;
 APEX3 v.2015.5-2 (Bruker AXS Inc., 2015)
 OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement  'XL-2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'XT 2014/5 (Sheldrick, 2015a)'
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         8501
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0327P)²+1.2298P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0727
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H2(0.017) H3(0.02) H4(0.023) H5(0.018) H8(0.022) H9(0.029)
 H10(0.031) H11(0.03) H12(0.023) H14(0.018) H15(0.021) H16(0.023) H17(0.023)
 H18(0.018) H20(0.018) H21(0.022) H22(0.022) H23(0.02) H24(0.016) H26(0.016)
 H27(0.019) H28(0.02) H29(0.018) H30(0.016) H32(0.02) H33(0.024) H34(0.021)
 H35(0.019) H36(0.017) H38(0.017) H39(0.022) H40(0.023) H41(0.022) H42(0.019)
 Fixed X: H2(0.84379) H3(1.096098) H4(1.215917) H5(1.080252) H8(0.900367)
 H9(1.087807) H10(1.241213) H11(1.199348) H12(1.007782) H14(0.696133)
 H15(0.500485) H16(0.336278) H17(0.367009) H18(0.559898) H20(0.784924)
 H21(0.659434) H22(0.538371) H23(0.543662) H24(0.67153) H26(0.683867)
 H27(0.580606) H28(0.58522) H29(0.69333) H30(0.808063) H32(1.039561)
 H33(1.278139) H34(1.398781) H35(1.28428) H36(1.049447) H38(1.059311)
 H39(1.049449) H40(0.830228) H41(0.617586) H42(0.625265)
 Fixed Y: H2(0.093019) H3(0.061681) H4(0.125032) H5(0.209889) H8(0.09359)
 H9(0.035091) H10(0.144753) H11(0.316682) H12(0.378531) H14(0.086446)
 H15(0.032675) H16(0.148254) H17(0.318676) H18(0.375343) H20(0.236642)
 H21(0.107572) H22(0.036845) H23(0.093416) H24(0.220342) H26(0.559662)
 H27(0.670404) H28(0.597736) H29(0.414073) H30(0.304427) H32(0.143223)
 H33(0.047289) H34(0.105621) H35(0.260892) H36(0.362188) H38(0.421153)
 H39(0.542449) H40(0.613658) H41(0.566316) H42(0.444171)
 Fixed Z: H2(0.379578) H3(0.349353) H4(0.206825) H5(0.094133) H8(-0.037396)
 H9(-0.167372) H10(-0.234868) H11(-0.178455) H12(-0.051103) H14(0.113949)
 H15(0.081272) H16(-0.002753) H17(-0.054283) H18(-0.019384) H20(0.782205)
 H21(0.846801) H22(0.755134) H23(0.597726) H24(0.53101) H26(0.584878)
 H27(0.467554) H28(0.324999) H29(0.298764) H30(0.412078) H32(0.648034)
 H33(0.582733) H34(0.439304) H35(0.361366) H36(0.429053) H38(0.651477)
 H39(0.765385) H40(0.868467) H41(0.859521) H42(0.747691)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   'difference map'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.74085(2) 0.45205(2) 0.09072(2) 0.01617(5) Uani 1 1 d . . . . .
P1 P 0.79563(4) 0.28338(3) 0.07453(3) 0.01073(8) Uani 1 1 d . . . . .
F1 F 0.53881(10) 0.27258(8) 0.25103(7) 0.0189(2) Uani 1 1 d . . . . .
F2 F 0.58934(11) 0.09058(8) 0.28902(7) 0.0197(2) Uani 1 1 d . . . . .
F3 F 0.59416(10) 0.21000(8) 0.39348(6) 0.0182(2) Uani 1 1 d . . . . .
C1 C 0.80245(16) 0.17232(12) 0.25691(10) 0.0115(3) Uani 1 1 d . . . . .
C2 C 0.89071(17) 0.11806(12) 0.32101(11) 0.0140(3) Uani 1 1 d . . . . .
H2 H 0.843790 0.093019 0.379578 0.017 Uiso 1 1 calc R . . . .
C3 C 1.04177(18) 0.09908(13) 0.30371(11) 0.0167(3) Uani 1 1 d . . . . .
H3 H 1.096098 0.061681 0.349353 0.020 Uiso 1 1 calc R . . . .
C4 C 1.11267(18) 0.13523(14) 0.21914(12) 0.0191(3) Uani 1 1 d . . . . .
H4 H 1.215917 0.125032 0.206825 0.023 Uiso 1 1 calc R . . . .
C5 C 1.03130(17) 0.18641(13) 0.15272(11) 0.0153(3) Uani 1 1 d . . . . .
H5 H 1.080252 0.209889 0.094133 0.018 Uiso 1 1 calc R . . . .
C6 C 0.87810(16) 0.20457(12) 0.16968(10) 0.0116(3) Uani 1 1 d . . . . .
C7 C 0.93668(17) 0.24151(13) -0.03066(10) 0.0143(3) Uani 1 1 d . . . . .
C8 C 0.96080(18) 0.13925(14) -0.06600(11) 0.0182(3) Uani 1 1 d . . . . .
H8 H 0.900367 0.093590 -0.037396 0.022 Uiso 1 1 calc R . . . .
C9 C 1.07288(19) 0.10413(15) -0.14282(12) 0.0238(4) Uani 1 1 d . . . . .
H9 H 1.087807 0.035091 -0.167372 0.029 Uiso 1 1 calc R . . . .
C10 C 1.16273(19) 0.16968(17) -0.18358(12) 0.0260(4) Uani 1 1 d . . . . .
H10 H 1.241213 0.144753 -0.234868 0.031 Uiso 1 1 calc R . . . .
C11 C 1.13835(19) 0.27148(17) -0.14968(12) 0.0249(4) Uani 1 1 d . . . . .
H11 H 1.199348 0.316682 -0.178455 0.030 Uiso 1 1 calc R . . . .
C12 C 1.02488(19) 0.30818(14) -0.07360(11) 0.0191(3) Uani 1 1 d . . . . .
H12 H 1.007782 0.378531 -0.051103 0.023 Uiso 1 1 calc R . . . .
C13 C 0.64582(16) 0.23667(12) 0.05168(10) 0.0124(3) Uani 1 1 d . . . . .
C14 C 0.62867(18) 0.13425(13) 0.08059(11) 0.0152(3) Uani 1 1 d . . . . .
H14 H 0.696133 0.086446 0.113949 0.018 Uiso 1 1 calc R . . . .
C15 C 0.51296(18) 0.10216(14) 0.06061(11) 0.0175(3) Uani 1 1 d . . . . .
H15 H 0.500485 0.032675 0.081272 0.021 Uiso 1 1 calc R . . . .
C16 C 0.41536(18) 0.17072(14) 0.01072(12) 0.0189(3) Uani 1 1 d . . . . .
H16 H 0.336278 0.148254 -0.002753 0.023 Uiso 1 1 calc R . . . .
C17 C 0.43327(18) 0.27198(14) -0.01946(12) 0.0189(3) Uani 1 1 d . . . . .
H17 H 0.367009 0.318676 -0.054283 0.023 Uiso 1 1 calc R . . . .
C18 C 0.54812(17) 0.30563(13) 0.00105(11) 0.0153(3) Uani 1 1 d . . . . .
H18 H 0.559898 0.375343 -0.019384 0.018 Uiso 1 1 calc R . . . .
B1 B 0.62713(19) 0.18847(15) 0.29601(12) 0.0136(3) Uani 1 1 d . . . . .
P2 P 0.84074(4) 0.33691(3) 0.59825(3) 0.00988(8) Uani 1 1 d . . . . .
C19 C 0.73863(16) 0.24180(12) 0.65053(10) 0.0114(3) Uani 1 1 d . . . . .
C20 C 0.73604(17) 0.20768(13) 0.74471(11) 0.0149(3) Uani 1 1 d . . . . .
H20 H 0.784924 0.236642 0.782205 0.018 Uiso 1 1 calc R . . . .
C21 C 0.66145(18) 0.13117(13) 0.78288(11) 0.0180(3) Uani 1 1 d . . . . .
H21 H 0.659434 0.107572 0.846801 0.022 Uiso 1 1 calc R . . . .
C22 C 0.58978(18) 0.08888(13) 0.72837(12) 0.0180(3) Uani 1 1 d . . . . .
H22 H 0.538371 0.036845 0.755134 0.022 Uiso 1 1 calc R . . . .
C23 C 0.59304(17) 0.12244(13) 0.63485(12) 0.0165(3) Uani 1 1 d . . . . .
H23 H 0.543662 0.093416 0.597726 0.020 Uiso 1 1 calc R . . . .
C24 C 0.66811(16) 0.19821(12) 0.59534(11) 0.0135(3) Uani 1 1 d . . . . .
H24 H 0.671530 0.220342 0.531010 0.016 Uiso 1 1 calc R . . . .
C25 C 0.75702(16) 0.42142(12) 0.50962(10) 0.0114(3) Uani 1 1 d . . . . .
C26 C 0.68795(16) 0.53049(12) 0.52628(11) 0.0135(3) Uani 1 1 d . . . . .
H26 H 0.683867 0.559662 0.584878 0.016 Uiso 1 1 calc R . . . .
C27 C 0.62547(17) 0.59588(13) 0.45702(12) 0.0159(3) Uani 1 1 d . . . . .
H27 H 0.580606 0.670404 0.467554 0.019 Uiso 1 1 calc R . . . .
C28 C 0.62833(17) 0.55266(13) 0.37225(11) 0.0164(3) Uani 1 1 d . . . . .
H28 H 0.585220 0.597736 0.324999 0.020 Uiso 1 1 calc R . . . .
C29 C 0.69401(17) 0.44368(13) 0.35619(11) 0.0153(3) Uani 1 1 d . . . . .
H29 H 0.693330 0.414073 0.298764 0.018 Uiso 1 1 calc R . . . .
C30 C 0.76037(17) 0.37833(13) 0.42383(11) 0.0136(3) Uani 1 1 d . . . . .
H30 H 0.808063 0.304427 0.412078 0.016 Uiso 1 1 calc R . . . .
C31 C 1.02165(16) 0.26243(12) 0.54501(10) 0.0114(3) Uani 1 1 d . . . . .
C32 C 1.08978(17) 0.16795(13) 0.59048(11) 0.0163(3) Uani 1 1 d . . . . .
H32 H 1.039561 0.143223 0.648034 0.020 Uiso 1 1 calc R . . . .
C33 C 1.23069(18) 0.11056(14) 0.55131(13) 0.0201(3) Uani 1 1 d . . . . .
H33 H 1.278139 0.047289 0.582733 0.024 Uiso 1 1 calc R . . . .
C34 C 1.30246(17) 0.14553(13) 0.46621(12) 0.0176(3) Uani 1 1 d . . . . .
H34 H 1.398781 0.105621 0.439304 0.021 Uiso 1 1 calc R . . . .
C35 C 1.23492(17) 0.23813(13) 0.42011(11) 0.0160(3) Uani 1 1 d . . . . .
H35 H 1.284280 0.260892 0.361366 0.019 Uiso 1 1 calc R . . . .
C36 C 1.09504(17) 0.29768(13) 0.45979(11) 0.0145(3) Uani 1 1 d . . . . .
H36 H 1.049447 0.362188 0.429053 0.017 Uiso 1 1 calc R . . . .
C37 C 0.84338(17) 0.42091(12) 0.68899(10) 0.0117(3) Uani 1 1 d . . . . .
C38 C 0.96985(17) 0.45010(13) 0.69378(11) 0.0143(3) Uani 1 1 d . . . . .
H38 H 1.059311 0.421153 0.651477 0.017 Uiso 1 1 calc R . . . .
C39 C 0.96363(19) 0.52223(14) 0.76132(11) 0.0185(3) Uani 1 1 d . . . . .
H39 H 1.049449 0.542449 0.765385 0.022 Uiso 1 1 calc R . . . .
C40 C 0.83324(19) 0.56461(13) 0.82250(11) 0.0191(3) Uani 1 1 d . . . . .
H40 H 0.830228 0.613658 0.868467 0.023 Uiso 1 1 calc R . . . .
C41 C 0.70696(19) 0.53634(13) 0.81752(11) 0.0186(3) Uani 1 1 d . . . . .
H41 H 0.617586 0.566316 0.859521 0.022 Uiso 1 1 calc R . . . .
C42 C 0.71145(17) 0.46424(13) 0.75113(11) 0.0160(3) Uani 1 1 d . . . . .
H42 H 0.625265 0.444171 0.747691 0.019 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 P1 2.1125(4) . ?
P1 C6 1.8333(15) . ?
P1 C7 1.8283(16) . ?
P1 C13 1.8140(16) . ?
F1 B1 1.392(2) . ?
F2 B1 1.423(2) . ?
F3 B1 1.4194(19) . ?
C1 C2 1.408(2) . ?
C1 C6 1.413(2) . ?
C1 B1 1.630(2) . ?
C2 C3 1.384(2) . ?
C3 C4 1.384(2) . ?
C4 C5 1.384(2) . ?
C5 C6 1.406(2) . ?
C7 C8 1.397(2) . ?
C7 C12 1.391(2) . ?
C8 C9 1.390(2) . ?
C9 C10 1.384(3) . ?
C10 C11 1.383(3) . ?
C11 C12 1.393(2) . ?
C13 C14 1.392(2) . ?
C13 C18 1.395(2) . ?
C14 C15 1.386(2) . ?
C15 C16 1.386(2) . ?
C16 C17 1.384(2) . ?
C17 C18 1.392(2) . ?
P2 C19 1.7984(15) . ?
P2 C25 1.7935(15) . ?
P2 C31 1.7927(15) . ?
P2 C37 1.7869(15) . ?
C19 C20 1.398(2) . ?
C19 C24 1.395(2) . ?
C20 C21 1.387(2) . ?
C21 C22 1.387(2) . ?
C22 C23 1.387(2) . ?
C23 C24 1.386(2) . ?
C25 C26 1.398(2) . ?
C25 C30 1.400(2) . ?
C26 C27 1.386(2) . ?
C27 C28 1.388(2) . ?
C28 C29 1.391(2) . ?
C29 C30 1.384(2) . ?
C31 C32 1.399(2) . ?
C31 C36 1.396(2) . ?
C32 C33 1.385(2) . ?
C33 C34 1.387(2) . ?
C34 C35 1.385(2) . ?
C35 C36 1.388(2) . ?
C37 C38 1.391(2) . ?
C37 C42 1.401(2) . ?
C38 C39 1.391(2) . ?
C39 C40 1.382(2) . ?
C40 C41 1.384(2) . ?
C41 C42 1.383(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 P1 Se1 113.64(5) . . ?
C7 P1 Se1 111.66(5) . . ?
C7 P1 C6 103.19(7) . . ?
C13 P1 Se1 113.12(5) . . ?
C13 P1 C6 112.27(7) . . ?
C13 P1 C7 101.87(7) . . ?
C2 C1 C6 115.76(14) . . ?
C2 C1 B1 114.19(13) . . ?
C6 C1 B1 130.05(14) . . ?
C3 C2 C1 123.87(14) . . ?
C4 C3 C2 119.20(15) . . ?
C3 C4 C5 119.16(15) . . ?
C4 C5 C6 121.70(15) . . ?
C1 C6 P1 126.55(11) . . ?
C5 C6 P1 112.92(11) . . ?
C5 C6 C1 120.23(14) . . ?
C8 C7 P1 119.63(12) . . ?
C12 C7 P1 120.86(13) . . ?
C12 C7 C8 119.45(15) . . ?
C9 C8 C7 120.23(16) . . ?
C10 C9 C8 120.01(17) . . ?
C11 C10 C9 120.03(16) . . ?
C10 C11 C12 120.42(17) . . ?
C7 C12 C11 119.82(17) . . ?
C14 C13 P1 122.17(12) . . ?
C14 C13 C18 119.76(14) . . ?
C18 C13 P1 118.05(12) . . ?
C15 C14 C13 119.87(15) . . ?
C16 C15 C14 120.45(15) . . ?
C17 C16 C15 119.89(15) . . ?
C16 C17 C18 120.21(15) . . ?
C17 C18 C13 119.80(15) . . ?
F1 B1 F2 109.72(13) . . ?
F1 B1 F3 107.94(13) . . ?
F1 B1 C1 114.05(13) . . ?
F2 B1 C1 109.98(13) . . ?
F3 B1 F2 106.03(12) . . ?
F3 B1 C1 108.80(12) . . ?
C25 P2 C19 111.56(7) . . ?
C31 P2 C19 108.13(7) . . ?
C31 P2 C25 108.89(7) . . ?
C37 P2 C19 108.00(7) . . ?
C37 P2 C25 108.31(7) . . ?
C37 P2 C31 111.99(7) . . ?
C20 C19 P2 120.14(12) . . ?
C24 C19 P2 119.61(12) . . ?
C24 C19 C20 120.17(14) . . ?
C21 C20 C19 119.39(15) . . ?
C22 C21 C20 120.44(15) . . ?
C21 C22 C23 120.10(15) . . ?
C24 C23 C22 120.22(15) . . ?
C23 C24 C19 119.68(14) . . ?
C26 C25 P2 119.97(11) . . ?
C26 C25 C30 119.90(14) . . ?
C30 C25 P2 120.12(12) . . ?
C27 C26 C25 119.77(14) . . ?
C26 C27 C28 120.11(15) . . ?
C27 C28 C29 120.31(15) . . ?
C30 C29 C28 120.04(15) . . ?
C29 C30 C25 119.83(14) . . ?
C32 C31 P2 119.02(11) . . ?
C36 C31 P2 121.05(12) . . ?
C36 C31 C32 119.93(14) . . ?
C33 C32 C31 119.80(15) . . ?
C32 C33 C34 119.96(15) . . ?
C35 C34 C33 120.56(15) . . ?
C34 C35 C36 119.98(15) . . ?
C35 C36 C31 119.75(15) . . ?
C38 C37 P2 121.27(12) . . ?
C38 C37 C42 120.26(14) . . ?
C42 C37 P2 118.27(11) . . ?
C37 C38 C39 119.16(15) . . ?
C40 C39 C38 120.32(15) . . ?
C39 C40 C41 120.69(15) . . ?
C42 C41 C40 119.72(15) . . ?
C41 C42 C37 119.85(15) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_0906_am_0m
_database_code_depnum_ccdc_archive 'CCDC 2090440'
loop_
_audit_author_name
_audit_author_address
'Alexander S. Filatov'
;University of Chicago
United States of America
;
_audit_update_record             
;
2021-06-16 deposited with the CCDC.	2022-03-15 downloaded from the CCDC.
;
_audit_creation_date             2020-09-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H19 B F3 O3 P Rh, C24 H20 P'
_chemical_formula_sum            'C43 H39 B F3 O3 P2 Rh'
_chemical_formula_weight         836.40
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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                   9.1533(6)
_cell_length_b                   13.0253(9)
_cell_length_c                   33.273(2)
_cell_angle_alpha                83.172(2)
_cell_angle_beta                 88.634(2)
_cell_angle_gamma                79.181(2)
_cell_volume                     3868.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8310
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.12
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.908
_shelx_estimated_absorpt_T_min   0.773
_exptl_absorpt_coefficient_mu    0.578
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.6734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1158 before and 0.0549 after correction. 
The Ratio of minimum to maximum transmission is 0.9039.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_av_unetI/netI     0.0838
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            43102
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        24.149
_diffrn_reflns_theta_max         24.149
_diffrn_reflns_theta_min         2.265
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            CMOS
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  D8Venture
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus X-ray tube'
_diffrn_source_type              'INCOATEC ImuS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8452
_reflns_number_total             12044
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V.8.35A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX3 v.2015.9-0 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V.8.35A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    
;
OLEX2: a complete structure solution, refinement and analysis program 
Dolomanov et al., 2009

Mercury: visualization and analysis of crystal structures
Macrae, et al., 2006

O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann.
J. Appl. Cryst. (2009). 42, 339-341;

C. F. Macrae, P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor,
M. Towler and J. van de Streek, J. Appl. Cryst. (2006). 39, 453-457.
;
_computing_publication_material  
;
 APEX3 v.2015.5-2 (Bruker AXS Inc., 2015)
 OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement  'XL-2018/1 (Sheldrick, 2015b)'
_computing_structure_solution    'XT 2014/5 (Sheldrick, 2015a)'
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     959
_refine_ls_number_reflns         12044
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0301P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0802
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C21(H21A,H21B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C24(H24), C28(H28), C29(H29), C30(H30), C31(H31),
  C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C40(H40),
 C41(H41), C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49),
  C50(H50), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C58(H58),
 C59(H59), C60(H60), C61(H61), C62(H62), C64(H64), C65(H65), C66(H66), C67(H67),
  C68(H68), C70(H70), C71(H71), C72(H72), C73(H73), C74(H74), C76(H76),
 C77(H77), C78(H78), C79(H79), C80(H80), C82(H82), C83(H83), C84(H84), C85(H85),
  C86(H86)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C7(H7A,H7B,H7C), C22(H22A,H22B,H22C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.71599(3) 0.42221(2) 0.16073(2) 0.01566(9) Uani 1 1 d . . . . .
P1 P 0.68155(11) 0.41415(8) 0.09480(3) 0.0130(2) Uani 1 1 d . . . . .
F1 F 0.4876(3) 0.15829(17) 0.08072(8) 0.0382(7) Uani 1 1 d . . . . .
F2 F 0.7306(2) 0.16802(16) 0.07068(6) 0.0269(6) Uani 1 1 d . . . . .
F3 F 0.6296(3) 0.17936(16) 0.13321(6) 0.0278(6) Uani 1 1 d . . . . .
O1 O 0.4263(3) 0.3602(2) 0.18037(9) 0.0312(8) Uani 1 1 d . . . . .
O3 O 0.7489(3) 0.4325(2) 0.22157(8) 0.0314(8) Uani 1 1 d . . . . .
O4 O 0.9065(3) 0.4794(2) 0.14753(8) 0.0256(7) Uani 1 1 d . . . . .
C1 C 0.5407(5) 0.3805(3) 0.17191(12) 0.0198(10) Uani 1 1 d . . . . .
C3 C 0.8523(6) 0.4641(4) 0.28168(14) 0.0586(17) Uani 1 1 d . . . . .
H3A H 0.759786 0.507947 0.289801 0.088 Uiso 1 1 calc GR . . . .
H3B H 0.937452 0.491735 0.290313 0.088 Uiso 1 1 calc GR . . . .
H3C H 0.857633 0.391685 0.294427 0.088 Uiso 1 1 calc GR . . . .
C4 C 0.8554(6) 0.4655(4) 0.23607(15) 0.0374(13) Uani 1 1 d . . . . .
C5 C 0.9716(6) 0.5011(3) 0.21457(15) 0.0369(13) Uani 1 1 d . . . . .
H5 H 1.043640 0.523780 0.229750 0.044 Uiso 1 1 calc R . . . .
C6 C 0.9924(5) 0.5066(3) 0.17270(16) 0.0362(13) Uani 1 1 d . . . . .
C7 C 1.1218(5) 0.5460(4) 0.15297(17) 0.0585(17) Uani 1 1 d . . . . .
H7A H 1.173210 0.494949 0.135573 0.088 Uiso 1 1 calc GR . . . .
H7B H 1.190443 0.555709 0.173759 0.088 Uiso 1 1 calc GR . . . .
H7C H 1.087043 0.613496 0.136561 0.088 Uiso 1 1 calc GR . . . .
C8 C 0.5535(4) 0.3351(3) 0.08045(11) 0.0165(9) Uani 1 1 d . . . . .
H8A H 0.456621 0.358001 0.093586 0.020 Uiso 1 1 calc R . . . .
H8B H 0.538016 0.350216 0.050833 0.020 Uiso 1 1 calc R . . . .
C9 C 0.8527(4) 0.3770(3) 0.06628(11) 0.0144(9) Uani 1 1 d . . . . .
C10 C 0.9806(4) 0.3225(3) 0.08620(13) 0.0250(11) Uani 1 1 d . . . . .
H10 H 0.978184 0.303614 0.114652 0.030 Uiso 1 1 calc R . . . .
C11 C 1.1113(5) 0.2953(3) 0.06512(14) 0.0343(12) Uani 1 1 d . . . . .
H11 H 1.198723 0.259683 0.079231 0.041 Uiso 1 1 calc R . . . .
C12 C 1.1154(5) 0.3197(3) 0.02364(15) 0.0365(12) Uani 1 1 d . . . . .
H12 H 1.204915 0.300393 0.009060 0.044 Uiso 1 1 calc R . . . .
C13 C 0.9875(5) 0.3725(3) 0.00353(13) 0.0304(11) Uani 1 1 d . . . . .
H13 H 0.989209 0.389139 -0.025043 0.037 Uiso 1 1 calc R . . . .
C14 C 0.8572(4) 0.4013(3) 0.02475(11) 0.0207(10) Uani 1 1 d . . . . .
H14 H 0.770313 0.437935 0.010664 0.025 Uiso 1 1 calc R . . . .
C15 C 0.6147(4) 0.5488(3) 0.07100(10) 0.0141(9) Uani 1 1 d . . . . .
C16 C 0.6983(4) 0.6251(3) 0.07671(11) 0.0183(10) Uani 1 1 d . . . . .
H16 H 0.788734 0.605344 0.091466 0.022 Uiso 1 1 calc R . . . .
C17 C 0.6513(5) 0.7292(3) 0.06121(12) 0.0241(10) Uani 1 1 d . . . . .
H17 H 0.708370 0.780649 0.065591 0.029 Uiso 1 1 calc R . . . .
C18 C 0.5210(5) 0.7575(3) 0.03934(12) 0.0234(10) Uani 1 1 d . . . . .
H18 H 0.488787 0.828859 0.028575 0.028 Uiso 1 1 calc R . . . .
C19 C 0.4371(5) 0.6837(3) 0.03292(11) 0.0221(10) Uani 1 1 d . . . . .
H19 H 0.347506 0.703947 0.017785 0.027 Uiso 1 1 calc R . . . .
C20 C 0.4848(4) 0.5786(3) 0.04888(11) 0.0208(10) Uani 1 1 d . . . . .
H20 H 0.427370 0.527338 0.044451 0.025 Uiso 1 1 calc R . . . .
B1 B 0.6023(5) 0.2084(4) 0.09157(14) 0.0180(11) Uani 1 1 d . . . . .
Rh2 Rh 0.37820(3) 0.97579(2) 0.38807(2) 0.01566(9) Uani 1 1 d . . . . .
P2 P 0.44643(11) 0.92579(8) 0.32718(3) 0.0153(2) Uani 1 1 d . . . . .
F4 F 0.7567(2) 0.64277(17) 0.34068(7) 0.0305(6) Uani 1 1 d . . . . .
F5 F 0.6024(3) 0.70106(17) 0.39085(6) 0.0349(6) Uani 1 1 d . . . . .
F6 F 0.5110(3) 0.63669(18) 0.33814(8) 0.0387(7) Uani 1 1 d . . . . .
O2 O 0.6939(3) 0.9253(2) 0.41142(9) 0.0347(8) Uani 1 1 d . . . . .
O5 O 0.1651(3) 1.0316(2) 0.36755(7) 0.0198(7) Uani 1 1 d . . . . .
O6 O 0.3017(3) 1.0107(2) 0.44542(7) 0.0215(7) Uani 1 1 d . . . . .
C2 C 0.5697(5) 0.9410(3) 0.40259(11) 0.0209(10) Uani 1 1 d . . . . .
C21 C 0.5934(4) 0.8122(3) 0.32306(11) 0.0169(9) Uani 1 1 d . . . . .
H21A H 0.592936 0.799254 0.294350 0.020 Uiso 1 1 calc R . . . .
H21B H 0.687227 0.837192 0.326962 0.020 Uiso 1 1 calc R . . . .
C22 C 0.1508(5) 1.0751(3) 0.49835(11) 0.0290(11) Uani 1 1 d . . . . .
H22A H 0.186061 1.009340 0.515732 0.044 Uiso 1 1 calc GR . . . .
H22B H 0.044964 1.099872 0.503616 0.044 Uiso 1 1 calc GR . . . .
H22C H 0.207445 1.128428 0.504155 0.044 Uiso 1 1 calc GR . . . .
C23 C 0.1721(5) 1.0562(3) 0.45439(12) 0.0200(10) Uani 1 1 d . . . . .
C24 C 0.0527(4) 1.0898(3) 0.42795(12) 0.0215(10) Uani 1 1 d . . . . .
H24 H -0.037022 1.125915 0.438627 0.026 Uiso 1 1 calc R . . . .
C25 C 0.0533(4) 1.0750(3) 0.38703(12) 0.0211(10) Uani 1 1 d . . . . .
C26 C -0.0880(4) 1.1110(3) 0.36279(13) 0.0298(11) Uani 1 1 d . . . . .
H26A H -0.066960 1.152205 0.337442 0.045 Uiso 1 1 calc GR . . . .
H26B H -0.161748 1.154590 0.378473 0.045 Uiso 1 1 calc GR . . . .
H26C H -0.127119 1.049467 0.356718 0.045 Uiso 1 1 calc GR . . . .
C27 C 0.5176(4) 1.0248(3) 0.29277(12) 0.0210(10) Uani 1 1 d . . . . .
C28 C 0.5513(4) 1.1132(3) 0.30672(14) 0.0300(11) Uani 1 1 d . . . . .
H28 H 0.527305 1.126615 0.333770 0.036 Uiso 1 1 calc R . . . .
C29 C 0.6209(5) 1.1834(4) 0.28122(18) 0.0459(15) Uani 1 1 d . . . . .
H29 H 0.644338 1.243912 0.291042 0.055 Uiso 1 1 calc R . . . .
C30 C 0.6549(5) 1.1645(4) 0.24218(17) 0.0488(16) Uani 1 1 d . . . . .
H30 H 0.701688 1.212260 0.224950 0.059 Uiso 1 1 calc R . . . .
C31 C 0.6216(5) 1.0765(4) 0.22760(14) 0.0413(14) Uani 1 1 d . . . . .
H31 H 0.645613 1.063479 0.200512 0.050 Uiso 1 1 calc R . . . .
C32 C 0.5537(4) 1.0084(4) 0.25267(13) 0.0307(12) Uani 1 1 d . . . . .
H32 H 0.530528 0.948188 0.242528 0.037 Uiso 1 1 calc R . . . .
C33 C 0.2772(4) 0.9061(3) 0.30369(11) 0.0170(10) Uani 1 1 d . . . . .
C34 C 0.2248(4) 0.8123(3) 0.31459(11) 0.0230(10) Uani 1 1 d . . . . .
H34 H 0.286533 0.754384 0.329617 0.028 Uiso 1 1 calc R . . . .
C35 C 0.0828(5) 0.8040(4) 0.30347(12) 0.0296(11) Uani 1 1 d . . . . .
H35 H 0.047532 0.740357 0.311093 0.036 Uiso 1 1 calc R . . . .
C36 C -0.0086(5) 0.8879(4) 0.28126(12) 0.0306(12) Uani 1 1 d . . . . .
H36 H -0.105954 0.881953 0.273811 0.037 Uiso 1 1 calc R . . . .
C37 C 0.0435(4) 0.9797(4) 0.27022(11) 0.0256(11) Uani 1 1 d . . . . .
H37 H -0.018351 1.037153 0.254966 0.031 Uiso 1 1 calc R . . . .
C38 C 0.1846(4) 0.9893(3) 0.28102(11) 0.0207(10) Uani 1 1 d . . . . .
H38 H 0.219024 1.053041 0.272975 0.025 Uiso 1 1 calc R . . . .
B2 B 0.6137(5) 0.6971(4) 0.34875(14) 0.0205(12) Uani 1 1 d . . . . .
P3 P 0.15591(11) 0.43267(8) 0.41132(3) 0.0145(2) Uani 1 1 d . . . . .
C39 C 0.2073(4) 0.4075(3) 0.36060(11) 0.0159(9) Uani 1 1 d . . . . .
C40 C 0.2819(4) 0.4744(3) 0.33579(11) 0.0213(10) Uani 1 1 d . . . . .
H40 H 0.303469 0.536020 0.345152 0.026 Uiso 1 1 calc R . . . .
C41 C 0.3241(5) 0.4504(3) 0.29751(12) 0.0275(11) Uani 1 1 d . . . . .
H41 H 0.374927 0.495892 0.280403 0.033 Uiso 1 1 calc R . . . .
C42 C 0.2933(5) 0.3612(3) 0.28376(12) 0.0278(11) Uani 1 1 d . . . . .
H42 H 0.323001 0.345379 0.257287 0.033 Uiso 1 1 calc R . . . .
C43 C 0.2194(4) 0.2946(3) 0.30835(12) 0.0253(11) Uani 1 1 d . . . . .
H43 H 0.197775 0.233155 0.298795 0.030 Uiso 1 1 calc R . . . .
C44 C 0.1771(4) 0.3174(3) 0.34675(11) 0.0209(10) Uani 1 1 d . . . . .
H44 H 0.127016 0.271266 0.363809 0.025 Uiso 1 1 calc R . . . .
C45 C 0.2881(4) 0.3519(3) 0.44650(11) 0.0149(9) Uani 1 1 d . . . . .
C46 C 0.2997(4) 0.3824(3) 0.48488(11) 0.0208(10) Uani 1 1 d . . . . .
H46 H 0.244681 0.447648 0.491462 0.025 Uiso 1 1 calc R . . . .
C47 C 0.3927(4) 0.3164(3) 0.51349(12) 0.0256(11) Uani 1 1 d . . . . .
H47 H 0.400865 0.336441 0.539756 0.031 Uiso 1 1 calc R . . . .
C48 C 0.4728(4) 0.2219(3) 0.50377(12) 0.0247(11) Uani 1 1 d . . . . .
H48 H 0.535974 0.176934 0.523383 0.030 Uiso 1 1 calc R . . . .
C49 C 0.4617(4) 0.1924(3) 0.46568(13) 0.0244(11) Uani 1 1 d . . . . .
H49 H 0.518303 0.127584 0.459138 0.029 Uiso 1 1 calc R . . . .
C50 C 0.3684(4) 0.2565(3) 0.43674(12) 0.0179(10) Uani 1 1 d . . . . .
H50 H 0.359658 0.235387 0.410669 0.022 Uiso 1 1 calc R . . . .
C51 C -0.0248(4) 0.4019(3) 0.42174(11) 0.0134(9) Uani 1 1 d . . . . .
C52 C -0.1351(4) 0.4349(3) 0.39277(12) 0.0217(10) Uani 1 1 d . . . . .
H52 H -0.110762 0.464722 0.366577 0.026 Uiso 1 1 calc R . . . .
C53 C -0.2807(4) 0.4249(3) 0.40173(12) 0.0240(10) Uani 1 1 d . . . . .
H53 H -0.356130 0.447670 0.381795 0.029 Uiso 1 1 calc R . . . .
C54 C -0.3152(4) 0.3818(3) 0.43959(12) 0.0251(11) Uani 1 1 d . . . . .
H54 H -0.415214 0.375674 0.445903 0.030 Uiso 1 1 calc R . . . .
C55 C -0.2053(4) 0.3469(3) 0.46884(12) 0.0255(11) Uani 1 1 d . . . . .
H55 H -0.230022 0.316460 0.494898 0.031 Uiso 1 1 calc R . . . .
C56 C -0.0601(4) 0.3566(3) 0.45981(12) 0.0191(10) Uani 1 1 d . . . . .
H56 H 0.015555 0.332435 0.479599 0.023 Uiso 1 1 calc R . . . .
C57 C 0.1464(4) 0.5689(3) 0.41718(11) 0.0153(9) Uani 1 1 d . . . . .
C58 C 0.0072(4) 0.6346(3) 0.41976(11) 0.0211(10) Uani 1 1 d . . . . .
H58 H -0.081414 0.606691 0.419570 0.025 Uiso 1 1 calc R . . . .
C59 C 0.0002(5) 0.7403(3) 0.42258(12) 0.0265(11) Uani 1 1 d . . . . .
H59 H -0.093627 0.785171 0.424721 0.032 Uiso 1 1 calc R . . . .
C60 C 0.1290(5) 0.7811(3) 0.42231(12) 0.0269(11) Uani 1 1 d . . . . .
H60 H 0.123008 0.854012 0.424110 0.032 Uiso 1 1 calc R . . . .
C61 C 0.2668(5) 0.7168(3) 0.41945(11) 0.0215(10) Uani 1 1 d . . . . .
H61 H 0.354713 0.745797 0.419008 0.026 Uiso 1 1 calc R . . . .
C62 C 0.2763(4) 0.6107(3) 0.41724(11) 0.0184(10) Uani 1 1 d . . . . .
H62 H 0.370702 0.566140 0.415764 0.022 Uiso 1 1 calc R . . . .
P4 P 0.12511(11) 0.92266(8) 0.13817(3) 0.0129(2) Uani 1 1 d . . . . .
C63 C -0.0554(4) 0.8896(3) 0.14586(11) 0.0131(9) Uani 1 1 d . . . . .
C64 C -0.0801(4) 0.8097(3) 0.17529(12) 0.0229(10) Uani 1 1 d . . . . .
H64 H 0.000695 0.769112 0.190915 0.027 Uiso 1 1 calc R . . . .
C65 C -0.2217(4) 0.7892(3) 0.18188(14) 0.0334(12) Uani 1 1 d . . . . .
H65 H -0.238222 0.733538 0.201601 0.040 Uiso 1 1 calc R . . . .
C66 C -0.3398(5) 0.8500(3) 0.15966(14) 0.0316(12) Uani 1 1 d . . . . .
H66 H -0.437528 0.836720 0.164660 0.038 Uiso 1 1 calc R . . . .
C67 C -0.3166(4) 0.9296(3) 0.13031(13) 0.0230(10) Uani 1 1 d . . . . .
H67 H -0.398031 0.970436 0.114987 0.028 Uiso 1 1 calc R . . . .
C68 C -0.1747(4) 0.9498(3) 0.12329(11) 0.0182(10) Uani 1 1 d . . . . .
H68 H -0.158394 1.004627 0.103145 0.022 Uiso 1 1 calc R . . . .
C69 C 0.1613(4) 0.9422(3) 0.08505(11) 0.0136(9) Uani 1 1 d . . . . .
C70 C 0.1070(4) 0.8812(3) 0.05876(11) 0.0171(10) Uani 1 1 d . . . . .
H70 H 0.047984 0.831178 0.068985 0.021 Uiso 1 1 calc R . . . .
C71 C 0.1401(4) 0.8947(3) 0.01768(12) 0.0209(10) Uani 1 1 d . . . . .
H71 H 0.103687 0.853834 -0.000238 0.025 Uiso 1 1 calc R . . . .
C72 C 0.2263(4) 0.9678(3) 0.00282(12) 0.0234(10) Uani 1 1 d . . . . .
H72 H 0.249838 0.976139 -0.025200 0.028 Uiso 1 1 calc R . . . .
C73 C 0.2781(5) 1.0285(3) 0.02864(12) 0.0254(11) Uani 1 1 d . . . . .
H73 H 0.335703 1.079306 0.018264 0.030 Uiso 1 1 calc R . . . .
C74 C 0.2462(4) 1.0155(3) 0.06952(12) 0.0182(10) Uani 1 1 d . . . . .
H74 H 0.282706 1.057152 0.087153 0.022 Uiso 1 1 calc R . . . .
C75 C 0.1331(4) 1.0398(3) 0.16053(10) 0.0112(9) Uani 1 1 d . . . . .
C76 C 0.2712(4) 1.0659(3) 0.16658(11) 0.0188(10) Uani 1 1 d . . . . .
H76 H 0.359462 1.019444 0.160206 0.023 Uiso 1 1 calc R . . . .
C77 C 0.2808(5) 1.1583(3) 0.18172(12) 0.0229(10) Uani 1 1 d . . . . .
H77 H 0.375287 1.176479 0.185003 0.027 Uiso 1 1 calc R . . . .
C78 C 0.1535(4) 1.2242(3) 0.19205(11) 0.0214(10) Uani 1 1 d . . . . .
H78 H 0.160260 1.287971 0.202469 0.026 Uiso 1 1 calc R . . . .
C79 C 0.0146(4) 1.1981(3) 0.18735(11) 0.0189(10) Uani 1 1 d . . . . .
H79 H -0.072824 1.242453 0.195558 0.023 Uiso 1 1 calc R . . . .
C80 C 0.0045(4) 1.1073(3) 0.17066(11) 0.0149(9) Uani 1 1 d . . . . .
H80 H -0.090258 1.091024 0.166119 0.018 Uiso 1 1 calc R . . . .
C81 C 0.2621(4) 0.8175(3) 0.16206(11) 0.0132(9) Uani 1 1 d . . . . .
C82 C 0.2828(4) 0.8084(3) 0.20415(11) 0.0152(9) Uani 1 1 d . . . . .
H82 H 0.229066 0.859944 0.219610 0.018 Uiso 1 1 calc R . . . .
C83 C 0.3818(4) 0.7241(3) 0.22282(11) 0.0162(9) Uani 1 1 d . . . . .
H83 H 0.396586 0.717859 0.251235 0.019 Uiso 1 1 calc R . . . .
C84 C 0.4594(4) 0.6489(3) 0.20058(12) 0.0174(10) Uani 1 1 d . . . . .
H84 H 0.526408 0.590556 0.213679 0.021 Uiso 1 1 calc R . . . .
C85 C 0.4395(4) 0.6584(3) 0.15926(11) 0.0184(10) Uani 1 1 d . . . . .
H85 H 0.494062 0.606783 0.144020 0.022 Uiso 1 1 calc R . . . .
C86 C 0.3411(4) 0.7422(3) 0.13968(11) 0.0131(9) Uani 1 1 d . . . . .
H86 H 0.327921 0.748012 0.111207 0.016 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 P1 2.2413(10) . ?
Rh1 O3 2.077(3) . ?
Rh1 O4 2.040(3) . ?
Rh1 C1 1.805(5) . ?
P1 C8 1.805(4) . ?
P1 C9 1.828(4) . ?
P1 C15 1.835(4) . ?
F1 B1 1.411(5) . ?
F2 B1 1.399(5) . ?
F3 B1 1.408(5) . ?
O1 C1 1.149(5) . ?
O3 C4 1.263(5) . ?
O4 C6 1.285(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C4 1.515(6) . ?
C4 C5 1.388(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(6) . ?
C6 C7 1.487(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 B1 1.626(6) . ?
C9 C10 1.388(5) . ?
C9 C14 1.382(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(5) . ?
C15 C20 1.381(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.378(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.376(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.401(5) . ?
C20 H20 0.9500 . ?
Rh2 P2 2.2404(11) . ?
Rh2 O5 2.052(2) . ?
Rh2 O6 2.089(3) . ?
Rh2 C2 1.790(4) . ?
P2 C21 1.819(4) . ?
P2 C27 1.824(4) . ?
P2 C33 1.825(4) . ?
F4 B2 1.403(5) . ?
F5 B2 1.408(5) . ?
F6 B2 1.409(5) . ?
O2 C2 1.155(4) . ?
O5 C25 1.275(4) . ?
O6 C23 1.268(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 B2 1.616(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C23 1.514(5) . ?
C23 C24 1.391(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.397(5) . ?
C25 C26 1.509(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.379(6) . ?
C27 C32 1.398(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.404(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.368(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.383(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.370(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.399(5) . ?
C33 C38 1.398(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.387(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.391(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.376(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.380(5) . ?
C38 H38 0.9500 . ?
P3 C39 1.792(4) . ?
P3 C45 1.800(4) . ?
P3 C51 1.791(4) . ?
P3 C57 1.794(4) . ?
C39 C40 1.390(5) . ?
C39 C44 1.387(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.377(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.377(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.380(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.376(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.394(5) . ?
C45 C50 1.389(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.392(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.379(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.378(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.391(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.385(5) . ?
C51 C56 1.389(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.386(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.371(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.391(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.382(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.402(5) . ?
C57 C62 1.397(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.380(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.380(6) . ?
C60 H60 0.9500 . ?
C60 C61 1.385(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.380(5) . ?
C62 H62 0.9500 . ?
P4 C63 1.790(4) . ?
P4 C69 1.788(4) . ?
P4 C75 1.789(4) . ?
P4 C81 1.796(4) . ?
C63 C64 1.388(5) . ?
C63 C68 1.396(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.379(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.385(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.381(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.382(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.406(5) . ?
C69 C74 1.388(5) . ?
C70 H70 0.9500 . ?
C70 C71 1.391(5) . ?
C71 H71 0.9500 . ?
C71 C72 1.387(6) . ?
C72 H72 0.9500 . ?
C72 C73 1.382(5) . ?
C73 H73 0.9500 . ?
C73 C74 1.382(5) . ?
C74 H74 0.9500 . ?
C75 C76 1.393(5) . ?
C75 C80 1.391(5) . ?
C76 H76 0.9500 . ?
C76 C77 1.378(5) . ?
C77 H77 0.9500 . ?
C77 C78 1.374(5) . ?
C78 H78 0.9500 . ?
C78 C79 1.393(5) . ?
C79 H79 0.9500 . ?
C79 C80 1.384(5) . ?
C80 H80 0.9500 . ?
C81 C82 1.406(5) . ?
C81 C86 1.386(5) . ?
C82 H82 0.9500 . ?
C82 C83 1.380(5) . ?
C83 H83 0.9500 . ?
C83 C84 1.378(5) . ?
C84 H84 0.9500 . ?
C84 C85 1.379(5) . ?
C85 H85 0.9500 . ?
C85 C86 1.384(5) . ?
C86 H86 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Rh1 P1 178.90(9) . . ?
O4 Rh1 P1 90.25(8) . . ?
O4 Rh1 O3 88.97(12) . . ?
C1 Rh1 P1 89.60(12) . . ?
C1 Rh1 O3 91.13(15) . . ?
C1 Rh1 O4 176.19(14) . . ?
C8 P1 Rh1 118.79(13) . . ?
C8 P1 C9 106.33(17) . . ?
C8 P1 C15 106.70(17) . . ?
C9 P1 Rh1 114.51(12) . . ?
C9 P1 C15 101.21(17) . . ?
C15 P1 Rh1 107.62(12) . . ?
C4 O3 Rh1 125.9(3) . . ?
C6 O4 Rh1 126.9(3) . . ?
O1 C1 Rh1 175.2(4) . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
O3 C4 C3 114.8(5) . . ?
O3 C4 C5 126.6(4) . . ?
C5 C4 C3 118.6(4) . . ?
C4 C5 H5 117.0 . . ?
C4 C5 C6 126.1(4) . . ?
C6 C5 H5 117.0 . . ?
O4 C6 C5 125.5(4) . . ?
O4 C6 C7 113.2(5) . . ?
C5 C6 C7 121.3(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P1 C8 H8A 108.2 . . ?
P1 C8 H8B 108.2 . . ?
H8A C8 H8B 107.3 . . ?
B1 C8 P1 116.5(3) . . ?
B1 C8 H8A 108.2 . . ?
B1 C8 H8B 108.2 . . ?
C10 C9 P1 120.1(3) . . ?
C14 C9 P1 121.1(3) . . ?
C14 C9 C10 118.8(4) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.7(4) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.3(4) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.2(4) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.5(4) . . ?
C14 C13 H13 119.8 . . ?
C9 C14 C13 120.5(4) . . ?
C9 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 P1 117.7(3) . . ?
C20 C15 P1 123.5(3) . . ?
C20 C15 C16 118.7(3) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.0(4) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.4(4) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.8(4) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.5(4) . . ?
C20 C19 H19 120.3 . . ?
C15 C20 C19 120.5(4) . . ?
C15 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
F1 B1 C8 109.8(3) . . ?
F2 B1 F1 107.5(3) . . ?
F2 B1 F3 107.7(3) . . ?
F2 B1 C8 111.8(3) . . ?
F3 B1 F1 107.6(3) . . ?
F3 B1 C8 112.3(3) . . ?
O5 Rh2 P2 90.29(8) . . ?
O5 Rh2 O6 87.56(10) . . ?
O6 Rh2 P2 174.29(8) . . ?
C2 Rh2 P2 88.03(12) . . ?
C2 Rh2 O5 173.11(15) . . ?
C2 Rh2 O6 94.72(14) . . ?
C21 P2 Rh2 120.08(12) . . ?
C21 P2 C27 100.21(18) . . ?
C21 P2 C33 109.53(18) . . ?
C27 P2 Rh2 114.39(14) . . ?
C27 P2 C33 105.81(18) . . ?
C33 P2 Rh2 106.02(12) . . ?
C25 O5 Rh2 128.1(2) . . ?
C23 O6 Rh2 126.7(2) . . ?
O2 C2 Rh2 175.6(4) . . ?
P2 C21 H21A 105.2 . . ?
P2 C21 H21B 105.2 . . ?
H21A C21 H21B 105.9 . . ?
B2 C21 P2 128.3(3) . . ?
B2 C21 H21A 105.2 . . ?
B2 C21 H21B 105.2 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
O6 C23 C22 114.8(3) . . ?
O6 C23 C24 126.3(4) . . ?
C24 C23 C22 118.9(4) . . ?
C23 C24 H24 117.2 . . ?
C23 C24 C25 125.6(4) . . ?
C25 C24 H24 117.2 . . ?
O5 C25 C24 125.4(4) . . ?
O5 C25 C26 115.3(3) . . ?
C24 C25 C26 119.3(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 P2 120.7(3) . . ?
C28 C27 C32 118.0(4) . . ?
C32 C27 P2 121.0(3) . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.4(5) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.9(5) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.5(5) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 120.4 . . ?
C32 C31 C30 119.2(5) . . ?
C32 C31 H31 120.4 . . ?
C27 C32 H32 119.0 . . ?
C31 C32 C27 121.9(5) . . ?
C31 C32 H32 119.0 . . ?
C34 C33 P2 119.3(3) . . ?
C38 C33 P2 121.1(3) . . ?
C38 C33 C34 118.6(4) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0(4) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.7(4) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 120.4 . . ?
C37 C36 C35 119.3(4) . . ?
C37 C36 H36 120.4 . . ?
C36 C37 H37 119.6 . . ?
C36 C37 C38 120.8(4) . . ?
C38 C37 H37 119.6 . . ?
C33 C38 H38 119.7 . . ?
C37 C38 C33 120.6(4) . . ?
C37 C38 H38 119.7 . . ?
F4 B2 F5 107.6(3) . . ?
F4 B2 F6 107.6(3) . . ?
F4 B2 C21 107.5(3) . . ?
F5 B2 F6 107.5(4) . . ?
F5 B2 C21 113.1(3) . . ?
F6 B2 C21 113.4(3) . . ?
C39 P3 C45 109.92(17) . . ?
C39 P3 C57 110.93(18) . . ?
C51 P3 C39 108.68(17) . . ?
C51 P3 C45 109.46(17) . . ?
C51 P3 C57 107.91(17) . . ?
C57 P3 C45 109.91(17) . . ?
C40 C39 P3 121.0(3) . . ?
C44 C39 P3 119.0(3) . . ?
C44 C39 C40 119.9(4) . . ?
C39 C40 H40 120.4 . . ?
C41 C40 C39 119.3(4) . . ?
C41 C40 H40 120.4 . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.7(4) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.1(4) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.8(4) . . ?
C44 C43 H43 120.1 . . ?
C39 C44 H44 119.9 . . ?
C43 C44 C39 120.2(4) . . ?
C43 C44 H44 119.9 . . ?
C46 C45 P3 118.8(3) . . ?
C50 C45 P3 120.5(3) . . ?
C50 C45 C46 120.5(3) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 C45 119.4(4) . . ?
C47 C46 H46 120.3 . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.1(4) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 119.9 . . ?
C49 C48 C47 120.2(4) . . ?
C49 C48 H48 119.9 . . ?
C48 C49 H49 119.6 . . ?
C48 C49 C50 120.7(4) . . ?
C50 C49 H49 119.6 . . ?
C45 C50 C49 119.0(4) . . ?
C45 C50 H50 120.5 . . ?
C49 C50 H50 120.5 . . ?
C52 C51 P3 118.9(3) . . ?
C52 C51 C56 119.7(4) . . ?
C56 C51 P3 120.9(3) . . ?
C51 C52 H52 119.8 . . ?
C51 C52 C53 120.4(4) . . ?
C53 C52 H52 119.8 . . ?
C52 C53 H53 120.2 . . ?
C54 C53 C52 119.5(4) . . ?
C54 C53 H53 120.2 . . ?
C53 C54 H54 119.6 . . ?
C53 C54 C55 120.7(4) . . ?
C55 C54 H54 119.6 . . ?
C54 C55 H55 120.2 . . ?
C56 C55 C54 119.7(4) . . ?
C56 C55 H55 120.2 . . ?
C51 C56 H56 120.1 . . ?
C55 C56 C51 119.9(4) . . ?
C55 C56 H56 120.1 . . ?
C58 C57 P3 119.6(3) . . ?
C62 C57 P3 120.4(3) . . ?
C62 C57 C58 120.0(4) . . ?
C57 C58 H58 120.3 . . ?
C59 C58 C57 119.4(4) . . ?
C59 C58 H58 120.3 . . ?
C58 C59 H59 119.9 . . ?
C60 C59 C58 120.2(4) . . ?
C60 C59 H59 119.9 . . ?
C59 C60 H60 119.7 . . ?
C59 C60 C61 120.7(4) . . ?
C61 C60 H60 119.7 . . ?
C60 C61 H61 120.0 . . ?
C62 C61 C60 119.9(4) . . ?
C62 C61 H61 120.0 . . ?
C57 C62 H62 120.1 . . ?
C61 C62 C57 119.7(4) . . ?
C61 C62 H62 120.1 . . ?
C63 P4 C81 109.27(17) . . ?
C69 P4 C63 109.07(17) . . ?
C69 P4 C75 110.12(17) . . ?
C69 P4 C81 109.97(17) . . ?
C75 P4 C63 109.88(17) . . ?
C75 P4 C81 108.51(17) . . ?
C64 C63 P4 121.3(3) . . ?
C64 C63 C68 119.8(4) . . ?
C68 C63 P4 118.8(3) . . ?
C63 C64 H64 120.0 . . ?
C65 C64 C63 120.1(4) . . ?
C65 C64 H64 120.0 . . ?
C64 C65 H65 120.1 . . ?
C64 C65 C66 119.8(4) . . ?
C66 C65 H65 120.1 . . ?
C65 C66 H66 119.7 . . ?
C67 C66 C65 120.6(4) . . ?
C67 C66 H66 119.7 . . ?
C66 C67 H67 120.1 . . ?
C66 C67 C68 119.8(4) . . ?
C68 C67 H67 120.1 . . ?
C63 C68 H68 120.1 . . ?
C67 C68 C63 119.9(4) . . ?
C67 C68 H68 120.1 . . ?
C70 C69 P4 120.1(3) . . ?
C74 C69 P4 120.4(3) . . ?
C74 C69 C70 119.4(4) . . ?
C69 C70 H70 120.2 . . ?
C71 C70 C69 119.5(4) . . ?
C71 C70 H70 120.2 . . ?
C70 C71 H71 119.9 . . ?
C72 C71 C70 120.2(4) . . ?
C72 C71 H71 119.9 . . ?
C71 C72 H72 119.9 . . ?
C73 C72 C71 120.2(4) . . ?
C73 C72 H72 119.9 . . ?
C72 C73 H73 119.9 . . ?
C74 C73 C72 120.1(4) . . ?
C74 C73 H73 119.9 . . ?
C69 C74 H74 119.7 . . ?
C73 C74 C69 120.6(4) . . ?
C73 C74 H74 119.7 . . ?
C76 C75 P4 119.2(3) . . ?
C80 C75 P4 121.4(3) . . ?
C80 C75 C76 119.3(3) . . ?
C75 C76 H76 119.7 . . ?
C77 C76 C75 120.6(4) . . ?
C77 C76 H76 119.7 . . ?
C76 C77 H77 120.1 . . ?
C78 C77 C76 119.8(4) . . ?
C78 C77 H77 120.1 . . ?
C77 C78 H78 119.8 . . ?
C77 C78 C79 120.4(4) . . ?
C79 C78 H78 119.8 . . ?
C78 C79 H79 120.1 . . ?
C80 C79 C78 119.7(4) . . ?
C80 C79 H79 120.1 . . ?
C75 C80 H80 120.0 . . ?
C79 C80 C75 120.0(4) . . ?
C79 C80 H80 120.0 . . ?
C82 C81 P4 119.4(3) . . ?
C86 C81 P4 120.5(3) . . ?
C86 C81 C82 120.0(3) . . ?
C81 C82 H82 120.3 . . ?
C83 C82 C81 119.4(3) . . ?
C83 C82 H82 120.3 . . ?
C82 C83 H83 119.7 . . ?
C84 C83 C82 120.5(4) . . ?
C84 C83 H83 119.7 . . ?
C83 C84 H84 120.1 . . ?
C83 C84 C85 119.8(4) . . ?
C85 C84 H84 120.1 . . ?
C84 C85 H85 119.5 . . ?
C84 C85 C86 121.0(4) . . ?
C86 C85 H85 119.5 . . ?
C81 C86 H86 120.4 . . ?
C85 C86 C81 119.3(4) . . ?
C85 C86 H86 120.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0911_full
_database_code_depnum_ccdc_archive 'CCDC 2090441'
loop_
_audit_author_name
_audit_author_address
'Alexander S. Filatov'
;University of Chicago
United States of America
;
_audit_update_record             
;
2021-06-16 deposited with the CCDC.	2022-03-15 downloaded from the CCDC.
;
_audit_creation_date             2020-09-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C12.96 H11.91 B0.96 F2.87 I0.04 P Se0.96, C24 H20 P'
_chemical_formula_sum            'C36.96 H31.91 B0.95 F2.87 I0.05 P2 Se0.95'
_chemical_formula_weight         683.86
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   14.5444(7)
_cell_length_b                   19.8328(10)
_cell_length_c                   11.0256(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3180.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.26
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   0.839
_shelx_estimated_absorpt_T_min   0.608
_exptl_absorpt_coefficient_mu    1.316
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1349 before and 0.0736 after correction. 
The Ratio of minimum to maximum transmission is 0.8720.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1396
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.138
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            82448
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.467
_diffrn_reflns_theta_min         2.113
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            CMOS
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus X-ray tube'
_diffrn_source_type              'INCOATEC ImuS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.877
_reflns_Friedel_fraction_full    0.980
_reflns_Friedel_fraction_max     0.973
_reflns_number_gt                5644
_reflns_number_total             6480
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V.8.35A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX3 v.2015.9-0 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V.8.35A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    
;
OLEX2: a complete structure solution, refinement and analysis program 
Dolomanov et al., 2009

Mercury: visualization and analysis of crystal structures
Macrae, et al., 2006

O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann.
J. Appl. Cryst. (2009). 42, 339-341;

C. F. Macrae, P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor,
M. Towler and J. van de Streek, J. Appl. Cryst. (2006). 39, 453-457.
;
_computing_publication_material  
;
 APEX3 v.2015.5-2 (Bruker AXS Inc., 2015)
 OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement  'XL-2018/1 (Sheldrick, 2015b)'
_computing_structure_solution    'XT 2014/5 (Sheldrick, 2015a)'
_refine_diff_density_max         1.126
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 
;
 Flack x determined using 2230 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.015(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6480
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0292P)²+2.6440P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0788
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(B1) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
3. Others
 Sof(I1X)=1-FVAR(1)
 Sof(Se1)=Sof(B1)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(F1)=Sof(F2)=Sof(F3)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30),
 C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.23542(3) 0.25197(2) 0.46212(6) 0.02122(13) Uani 0.9562(15) 1 d . . P A
1
B1 B 0.2271(4) 0.4961(3) 0.4820(6) 0.0190(11) Uani 0.9562(15) 1 d . U P A 1
C1 C 0.2537(3) 0.4160(3) 0.4628(6) 0.0190(9) Uani 0.9562(15) 1 d . U P A 1
H1A H 0.305371 0.406439 0.518606 0.023 Uiso 0.9562(15) 1 calc R . P A 1
H1B H 0.278582 0.412002 0.379498 0.023 Uiso 0.9562(15) 1 calc R . P A 1
F1 F 0.13953(18) 0.51367(13) 0.4400(3) 0.0286(7) Uani 0.9562(15) 1 d . . P A 1
F2 F 0.2326(2) 0.51282(16) 0.6042(3) 0.0317(7) Uani 0.9562(15) 1 d . . P A 1
F3 F 0.2922(2) 0.53399(14) 0.4172(3) 0.0381(9) Uani 0.9562(15) 1 d . . P A 1
I1X I 0.2614(5) 0.4568(5) 0.4833(8) 0.030(3) Uani 0.0438(15) 1 d . . P A 2
P1 P 0.17325(7) 0.34858(5) 0.48099(12) 0.0173(2) Uani 1 1 d . . . . .
C2 C 0.0829(3) 0.3601(2) 0.3695(4) 0.0158(10) Uani 1 1 d . . . . .
C3 C 0.0953(3) 0.4021(2) 0.2701(4) 0.0189(10) Uani 1 1 d . . . . .
H3 H 0.150769 0.427051 0.262636 0.023 Uiso 1 1 calc R . . . .
C4 C 0.0288(4) 0.4084(3) 0.1822(4) 0.0211(11) Uani 1 1 d . . . . .
H4 H 0.038733 0.436986 0.114364 0.025 Uiso 1 1 calc R . . . .
C5 C -0.0532(3) 0.3726(2) 0.1931(5) 0.0253(11) Uani 1 1 d . . . . .
H5 H -0.099699 0.376839 0.133029 0.030 Uiso 1 1 calc R . . . .
C6 C -0.0665(3) 0.3308(2) 0.2918(5) 0.0217(11) Uani 1 1 d . . . . .
H6 H -0.122448 0.306501 0.299586 0.026 Uiso 1 1 calc R . . . .
C7 C 0.0008(3) 0.3242(2) 0.3792(4) 0.0189(10) Uani 1 1 d . . . . .
H7 H -0.008852 0.294974 0.446359 0.023 Uiso 1 1 calc R . . . .
C8 C 0.1154(3) 0.3568(2) 0.6270(4) 0.0181(10) Uani 1 1 d . . . . .
C9 C 0.0564(3) 0.4110(3) 0.6485(4) 0.0210(11) Uani 1 1 d . . . . .
H9 H 0.048085 0.444581 0.587962 0.025 Uiso 1 1 calc R . . . .
C10 C 0.0100(4) 0.4161(3) 0.7571(5) 0.0244(12) Uani 1 1 d . . . . .
H10 H -0.031072 0.452551 0.770708 0.029 Uiso 1 1 calc R . . . .
C11 C 0.0235(3) 0.3678(3) 0.8468(5) 0.0260(11) Uani 1 1 d . . . . .
H11 H -0.008173 0.371438 0.921917 0.031 Uiso 1 1 calc R . . . .
C12 C 0.0827(3) 0.3147(3) 0.8269(4) 0.0268(12) Uani 1 1 d . . . . .
H12 H 0.092371 0.282042 0.888665 0.032 Uiso 1 1 calc R . . . .
C13 C 0.1282(3) 0.3087(2) 0.7166(4) 0.0212(10) Uani 1 1 d . . . . .
H13 H 0.168230 0.271659 0.702613 0.025 Uiso 1 1 calc R . . . .
P2 P 0.62295(7) 0.62292(5) 0.48429(11) 0.0135(2) Uani 1 1 d . . . . .
C14 C 0.7014(3) 0.55242(19) 0.4840(4) 0.0155(9) Uani 1 1 d . . . . .
C15 C 0.7163(3) 0.5172(2) 0.5924(4) 0.0181(10) Uani 1 1 d . . . . .
H15 H 0.682466 0.528378 0.663280 0.022 Uiso 1 1 calc R . . . .
C16 C 0.7811(3) 0.4659(2) 0.5949(5) 0.0210(11) Uani 1 1 d . . . . .
H16 H 0.792884 0.442357 0.668349 0.025 Uiso 1 1 calc R . . . .
C17 C 0.8285(3) 0.4491(2) 0.4907(5) 0.0236(11) Uani 1 1 d . . . . .
H17 H 0.871784 0.413268 0.492739 0.028 Uiso 1 1 calc R . . . .
C18 C 0.8138(3) 0.4835(2) 0.3836(5) 0.0231(11) Uani 1 1 d . . . . .
H18 H 0.846831 0.471404 0.312469 0.028 Uiso 1 1 calc R . . . .
C19 C 0.7503(3) 0.5362(2) 0.3803(4) 0.0172(10) Uani 1 1 d . . . . .
H19 H 0.740637 0.560783 0.307484 0.021 Uiso 1 1 calc R . . . .
C20 C 0.6874(3) 0.6993(2) 0.5076(4) 0.0151(10) Uani 1 1 d . . . . .
C21 C 0.6663(3) 0.7583(2) 0.4465(5) 0.0210(10) Uani 1 1 d . . . . .
H21 H 0.617735 0.759283 0.388879 0.025 Uiso 1 1 calc R . . . .
C22 C 0.7171(3) 0.8161(2) 0.4707(5) 0.0235(10) Uani 1 1 d . . . . .
H22 H 0.704019 0.856636 0.428072 0.028 Uiso 1 1 calc R . . . .
C23 C 0.7867(3) 0.8150(2) 0.5565(4) 0.0223(11) Uani 1 1 d . . . . .
H23 H 0.820587 0.854851 0.573402 0.027 Uiso 1 1 calc R . . . .
C24 C 0.8067(4) 0.7558(3) 0.6176(4) 0.0275(11) Uani 1 1 d . . . . .
H24 H 0.854185 0.755104 0.676820 0.033 Uiso 1 1 calc R . . . .
C25 C 0.7580(3) 0.6978(2) 0.5927(5) 0.0234(11) Uani 1 1 d . . . . .
H25 H 0.772522 0.657016 0.633556 0.028 Uiso 1 1 calc R . . . .
C26 C 0.5598(3) 0.6306(2) 0.3444(4) 0.0135(10) Uani 1 1 d . . . . .
C27 C 0.6025(3) 0.6542(2) 0.2401(4) 0.0187(10) Uani 1 1 d . . . . .
H27 H 0.666448 0.664099 0.240822 0.022 Uiso 1 1 calc R . . . .
C28 C 0.5521(3) 0.6633(2) 0.1355(5) 0.0240(11) Uani 1 1 d . . . . .
H28 H 0.581450 0.679610 0.064378 0.029 Uiso 1 1 calc R . . . .
C29 C 0.4592(4) 0.6489(3) 0.1331(5) 0.0238(12) Uani 1 1 d . . . . .
H29 H 0.424694 0.655624 0.060944 0.029 Uiso 1 1 calc R . . . .
C30 C 0.4165(3) 0.6245(2) 0.2366(4) 0.0196(10) Uani 1 1 d . . . . .
H30 H 0.352782 0.614001 0.234832 0.023 Uiso 1 1 calc R . . . .
C31 C 0.4661(3) 0.6152(2) 0.3427(4) 0.0178(10) Uani 1 1 d . . . . .
H31 H 0.436587 0.598651 0.413499 0.021 Uiso 1 1 calc R . . . .
C32 C 0.5447(3) 0.6100(2) 0.6079(4) 0.0145(10) Uani 1 1 d . . . . .
C33 C 0.4971(3) 0.5493(2) 0.6159(4) 0.0176(10) Uani 1 1 d . . . . .
H33 H 0.507189 0.514812 0.557710 0.021 Uiso 1 1 calc R . . . .
C34 C 0.4349(3) 0.5396(2) 0.7091(4) 0.0193(10) Uani 1 1 d . . . . .
H34 H 0.401289 0.498648 0.713957 0.023 Uiso 1 1 calc R . . . .
C35 C 0.4215(3) 0.5893(2) 0.7954(4) 0.0216(11) Uani 1 1 d . . . . .
H35 H 0.379290 0.582138 0.859906 0.026 Uiso 1 1 calc R . . . .
C36 C 0.4692(4) 0.6489(3) 0.7878(5) 0.0215(12) Uani 1 1 d . . . . .
H36 H 0.459520 0.682976 0.847034 0.026 Uiso 1 1 calc R . . . .
C37 C 0.5314(3) 0.6599(2) 0.6943(4) 0.0180(10) Uani 1 1 d . . . . .
H37 H 0.564521 0.701132 0.689520 0.022 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 P1 2.1290(11) . ?
B1 C1 1.649(8) . ?
B1 F1 1.399(6) . ?
B1 F2 1.389(7) . ?
B1 F3 1.405(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 P1 1.789(5) . ?
I1X P1 2.500(8) . ?
P1 C2 1.814(5) . ?
P1 C8 1.823(5) . ?
C2 C3 1.389(7) . ?
C2 C7 1.395(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.374(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.380(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.396(7) . ?
C8 C13 1.386(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(7) . ?
C13 H13 0.9500 . ?
P2 C14 1.805(4) . ?
P2 C20 1.799(4) . ?
P2 C26 1.801(5) . ?
P2 C32 1.795(5) . ?
C14 C15 1.400(7) . ?
C14 C19 1.384(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.396(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(6) . ?
C20 C25 1.392(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.378(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(6) . ?
C26 C31 1.396(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.379(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.381(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.386(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.391(6) . ?
C32 C37 1.387(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.382(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.383(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.374(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.389(7) . ?
C37 H37 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 B1 C1 114.2(4) . . ?
F1 B1 F3 108.2(4) . . ?
F2 B1 C1 109.9(5) . . ?
F2 B1 F1 108.3(5) . . ?
F2 B1 F3 109.1(4) . . ?
F3 B1 C1 106.9(4) . . ?
B1 C1 H1A 106.4 . . ?
B1 C1 H1B 106.4 . . ?
B1 C1 P1 123.5(3) . . ?
H1A C1 H1B 106.5 . . ?
P1 C1 H1A 106.4 . . ?
P1 C1 H1B 106.4 . . ?
C1 P1 Se1 112.60(16) . . ?
C1 P1 C2 107.7(2) . . ?
C1 P1 C8 109.5(3) . . ?
C2 P1 Se1 110.81(15) . . ?
C2 P1 I1X 105.7(2) . . ?
C2 P1 C8 104.6(2) . . ?
C8 P1 Se1 111.30(16) . . ?
C8 P1 I1X 98.7(2) . . ?
C3 C2 P1 121.1(4) . . ?
C3 C2 C7 118.6(4) . . ?
C7 C2 P1 120.2(4) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.3(5) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.7(5) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.5(5) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(4) . . ?
C7 C6 H6 119.7 . . ?
C2 C7 H7 119.9 . . ?
C6 C7 C2 120.3(4) . . ?
C6 C7 H7 119.9 . . ?
C9 C8 P1 120.2(4) . . ?
C13 C8 P1 120.3(4) . . ?
C13 C8 C9 119.4(4) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.3(5) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0(5) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.1(5) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.1(5) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C12 120.1(5) . . ?
C8 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C20 P2 C14 108.83(18) . . ?
C20 P2 C26 108.5(2) . . ?
C26 P2 C14 112.7(2) . . ?
C32 P2 C14 107.0(2) . . ?
C32 P2 C20 110.0(2) . . ?
C32 P2 C26 109.80(19) . . ?
C15 C14 P2 118.8(3) . . ?
C19 C14 P2 120.4(4) . . ?
C19 C14 C15 120.6(4) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.2(4) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 119.9(4) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.1(4) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.6(4) . . ?
C19 C18 H18 120.2 . . ?
C14 C19 C18 119.5(4) . . ?
C14 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C21 C20 P2 121.8(3) . . ?
C21 C20 C25 120.6(4) . . ?
C25 C20 P2 117.6(3) . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.1(4) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(4) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0(4) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.1(5) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 H25 120.1 . . ?
C24 C25 C20 119.8(4) . . ?
C24 C25 H25 120.1 . . ?
C27 C26 P2 120.6(3) . . ?
C27 C26 C31 119.9(4) . . ?
C31 C26 P2 119.4(3) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.9(4) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.6(5) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.6(4) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.5(4) . . ?
C31 C30 H30 119.7 . . ?
C26 C31 H31 120.3 . . ?
C30 C31 C26 119.4(4) . . ?
C30 C31 H31 120.3 . . ?
C33 C32 P2 119.2(3) . . ?
C37 C32 P2 120.5(3) . . ?
C37 C32 C33 120.3(4) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.6(4) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.3(4) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0(4) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.6(5) . . ?
C37 C36 H36 119.7 . . ?
C32 C37 C36 119.2(4) . . ?
C32 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se1 P1 C2 C3 -106.3(4) . . . . ?
Se1 P1 C2 C7 70.6(4) . . . . ?
Se1 P1 C8 C9 -168.2(3) . . . . ?
Se1 P1 C8 C13 10.6(4) . . . . ?
B1 C1 P1 Se1 -175.5(4) . . . . ?
B1 C1 P1 C2 62.1(5) . . . . ?
B1 C1 P1 C8 -51.1(5) . . . . ?
C1 P1 C2 C3 17.3(4) . . . . ?
C1 P1 C2 C7 -165.8(4) . . . . ?
C1 P1 C8 C9 66.7(4) . . . . ?
C1 P1 C8 C13 -114.6(4) . . . . ?
F1 B1 C1 P1 -38.0(7) . . . . ?
F2 B1 C1 P1 84.0(5) . . . . ?
F3 B1 C1 P1 -157.6(4) . . . . ?
I1X P1 C2 C3 30.1(4) . . . . ?
I1X P1 C2 C7 -153.0(4) . . . . ?
I1X P1 C8 C9 60.3(4) . . . . ?
I1X P1 C8 C13 -120.9(4) . . . . ?
P1 C2 C3 C4 176.7(4) . . . . ?
P1 C2 C7 C6 -177.3(3) . . . . ?
P1 C8 C9 C10 177.7(4) . . . . ?
P1 C8 C13 C12 -178.8(3) . . . . ?
C2 P1 C8 C9 -48.4(4) . . . . ?
C2 P1 C8 C13 130.3(4) . . . . ?
C2 C3 C4 C5 0.7(7) . . . . ?
C3 C2 C7 C6 -0.4(6) . . . . ?
C3 C4 C5 C6 -0.4(7) . . . . ?
C4 C5 C6 C7 -0.2(7) . . . . ?
C5 C6 C7 C2 0.6(7) . . . . ?
C7 C2 C3 C4 -0.3(7) . . . . ?
C8 P1 C2 C3 133.7(4) . . . . ?
C8 P1 C2 C7 -49.4(4) . . . . ?
C8 C9 C10 C11 1.3(8) . . . . ?
C9 C8 C13 C12 -0.1(7) . . . . ?
C9 C10 C11 C12 -0.4(8) . . . . ?
C10 C11 C12 C13 -0.8(7) . . . . ?
C11 C12 C13 C8 1.0(7) . . . . ?
C13 C8 C9 C10 -1.1(7) . . . . ?
P2 C14 C15 C16 -175.7(3) . . . . ?
P2 C14 C19 C18 177.0(3) . . . . ?
P2 C20 C21 C22 178.4(3) . . . . ?
P2 C20 C25 C24 -177.2(4) . . . . ?
P2 C26 C27 C28 -176.4(4) . . . . ?
P2 C26 C31 C30 176.7(3) . . . . ?
P2 C32 C33 C34 -178.4(3) . . . . ?
P2 C32 C37 C36 178.9(4) . . . . ?
C14 P2 C20 C21 140.9(4) . . . . ?
C14 P2 C20 C25 -41.2(4) . . . . ?
C14 P2 C26 C27 -73.9(4) . . . . ?
C14 P2 C26 C31 108.8(4) . . . . ?
C14 P2 C32 C33 -53.5(4) . . . . ?
C14 P2 C32 C37 126.8(4) . . . . ?
C14 C15 C16 C17 -1.5(7) . . . . ?
C15 C14 C19 C18 1.1(6) . . . . ?
C15 C16 C17 C18 1.3(7) . . . . ?
C16 C17 C18 C19 0.1(7) . . . . ?
C17 C18 C19 C14 -1.3(7) . . . . ?
C19 C14 C15 C16 0.3(7) . . . . ?
C20 P2 C14 C15 94.3(3) . . . . ?
C20 P2 C14 C19 -81.7(4) . . . . ?
C20 P2 C26 C27 46.7(4) . . . . ?
C20 P2 C26 C31 -130.6(3) . . . . ?
C20 P2 C32 C33 -171.5(3) . . . . ?
C20 P2 C32 C37 8.8(4) . . . . ?
C20 C21 C22 C23 -1.3(7) . . . . ?
C21 C20 C25 C24 0.7(7) . . . . ?
C21 C22 C23 C24 0.9(7) . . . . ?
C22 C23 C24 C25 0.4(8) . . . . ?
C23 C24 C25 C20 -1.2(8) . . . . ?
C25 C20 C21 C22 0.5(7) . . . . ?
C26 P2 C14 C15 -145.4(3) . . . . ?
C26 P2 C14 C19 38.7(4) . . . . ?
C26 P2 C20 C21 17.9(4) . . . . ?
C26 P2 C20 C25 -164.2(3) . . . . ?
C26 P2 C32 C33 69.2(4) . . . . ?
C26 P2 C32 C37 -110.6(4) . . . . ?
C26 C27 C28 C29 -0.2(7) . . . . ?
C27 C26 C31 C30 -0.6(6) . . . . ?
C27 C28 C29 C30 -0.6(7) . . . . ?
C28 C29 C30 C31 0.8(7) . . . . ?
C29 C30 C31 C26 -0.2(7) . . . . ?
C31 C26 C27 C28 0.8(6) . . . . ?
C32 P2 C14 C15 -24.6(4) . . . . ?
C32 P2 C14 C19 159.4(3) . . . . ?
C32 P2 C20 C21 -102.2(4) . . . . ?
C32 P2 C20 C25 75.7(4) . . . . ?
C32 P2 C26 C27 166.9(3) . . . . ?
C32 P2 C26 C31 -10.3(4) . . . . ?
C32 C33 C34 C35 -1.3(7) . . . . ?
C33 C32 C37 C36 -0.8(7) . . . . ?
C33 C34 C35 C36 0.8(7) . . . . ?
C34 C35 C36 C37 -0.3(7) . . . . ?
C35 C36 C37 C32 0.3(7) . . . . ?
C37 C32 C33 C34 1.3(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0916_am_2
_database_code_depnum_ccdc_archive 'CCDC 2090439'
loop_
_audit_author_name
_audit_author_address
'Alexander S. Filatov'
;University of Chicago
United States of America
;
_audit_update_record             
;
2021-06-16 deposited with the CCDC.	2022-03-15 downloaded from the CCDC.
;
_audit_creation_date             2020-09-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C60.02 H64.02 B4 F12 K4 O2 P4)'
_chemical_formula_sum            'C15 H16 B F3 K O0.50 P'
_chemical_formula_weight         342.21
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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                   5.6907(4)
_cell_length_b                   21.5917(16)
_cell_length_c                   26.847(2)
_cell_angle_alpha                78.455(2)
_cell_angle_beta                 89.976(2)
_cell_angle_gamma                89.948(2)
_cell_volume                     3231.9(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.11
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.858
_exptl_absorpt_coefficient_mu    0.450
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1427 before and 0.0597 after correction.
The Ratio of minimum to maximum transmission is 0.8513.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            54508
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        23.376
_diffrn_reflns_theta_max         23.376
_diffrn_reflns_theta_min         1.980
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            CMOS
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6933
_reflns_number_total             9397
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V.8.35A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX3 v.2015.9-0 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V.8.35A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT 2014/5 (Sheldrick, 2015a)'
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1070
_refine_ls_number_reflns         9397
_refine_ls_number_restraints     2441
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0430
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0357P)²+1.6740P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0897
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5192(13)
 0.4808(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 P3-C31 \\sim P3-C18A
 with sigma of 0.02
 C31-C36 \\sim C18A-C23A
 with sigma of 0.02
 C31-C32 \\sim C18A-C19A
 with sigma of 0.02
 C33-C32 \\sim C20A-C19A
 with sigma of 0.02
 C36-C32 \\sim C23A-C19A
 with sigma of 0.04
 C36-C35 \\sim C23A-C22A
 with sigma of 0.02
 C33-C35 \\sim C20A-C22A
 with sigma of 0.04
 P3-C36 \\sim P3-C23A
 with sigma of 0.04
 P3-C32 \\sim P3-C19A
 with sigma of 0.04
 C31-C33 \\sim C18A-C20A
 with sigma of 0.04
 C31-C35 \\sim C18A-C22A
 with sigma of 0.04
 P1-C3 \\sim P1-C3A
 with sigma of 0.04
 C5-C3 \\sim C5A-C3A
 with sigma of 0.04
 C5-C4 \\sim C5A-C4A
 with sigma of 0.02
 C7-C3 \\sim C7A-C3A
 with sigma of 0.04
 C2-C4 \\sim C2A-C4A
 with sigma of 0.04
 C5-C6 \\sim C5A-C6A
 with sigma of 0.02
 P1-C7 \\sim P1-C7A
 with sigma of 0.04
 C5-C7 \\sim C5A-C7A
 with sigma of 0.04
 C2-C7 \\sim C2A-C7A
 with sigma of 0.02
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
 C7-C6 \\sim C7A-C6A
 with sigma of 0.02
 C4-C6 \\sim C4A-C6A
 with sigma of 0.04
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 C2-C6 \\sim C2A-C6A
 with sigma of 0.04
 P1-C2 \\sim P1-C2A
 with sigma of 0.02
 C16-C15 \\sim C15A-C16A
 with sigma of 0.02
 C16-C17 \\sim C15A-C14A
 with sigma of 0.02
 O1-C15 \\sim O1A-C16A
 with sigma of 0.04
 C16-C14 \\sim C15A-C17A
 with sigma of 0.04
 C14-C17 \\sim C17A-C14A
 with sigma of 0.04
 C14-C15 \\sim C17A-C16A
 with sigma of 0.02
 O1-C16 \\sim O1A-C15A
 with sigma of 0.04
 K1-C14 \\sim K1-C17A
 with sigma of 0.04
 C15-C17 \\sim C16A-C14A
 with sigma of 0.04
 K1-C17 \\sim K1-C14A
 with sigma of 0.04
 K1-O1 \\sim K1-O1A
 with sigma of 0.02
 O1-C14 \\sim O1A-C17A
 with sigma of 0.02
 O1-C17 \\sim O1A-C14A
 with sigma of 0.02
 C45-C46 \\sim C30A-C29A
 with sigma of 0.02
 C45-C44 \\sim C30A-C31A
 with sigma of 0.02
 O2-C44 \\sim O2A-C31A
 with sigma of 0.02
 C46-C44 \\sim C29A-C31A
 with sigma of 0.04
 C47-C46 \\sim C28A-C29A
 with sigma of 0.02
 C45-C47 \\sim C30A-C28A
 with sigma of 0.04
 C47-C44 \\sim C28A-C31A
 with sigma of 0.04
 K3-C47 \\sim K3-C28A
 with sigma of 0.04
 K3-C44 \\sim K3-C31A
 with sigma of 0.04
 O2-C45 \\sim O2A-C30A
 with sigma of 0.04
 O2-C46 \\sim O2A-C29A
 with sigma of 0.04
 O2-C47 \\sim O2A-C28A
 with sigma of 0.02
 C37-C39 \\sim C37-C25A
 with sigma of 0.04
 K3-O2 \\sim K3-O2A
 with sigma of 0.02
 C37-C38 \\sim C37-C24A
 with sigma of 0.02
 C42-C41 \\sim C27A-C26A
 with sigma of 0.02
 C37-C42 \\sim C37-C27A
 with sigma of 0.02
 C37-C41 \\sim C37-C26A
 with sigma of 0.04
 C40-C39 \\sim C40-C25A
 with sigma of 0.02
 C42-C40 \\sim C27A-C40
 with sigma of 0.04
 C38-C39 \\sim C24A-C25A
 with sigma of 0.02
 C40-C38 \\sim C40-C24A
 with sigma of 0.04
 C40-C41 \\sim C40-C26A
 with sigma of 0.02
 C32-C33 \\sim C35-C36 \\sim C36-C31 \\sim C32-C31
 with sigma of 0.005
 C13-C12 \\sim C9A-C10A
 with sigma of 0.02
 C11-C12 \\sim C11A-C10A
 with sigma of 0.02
 C13-C8 \\sim C9A-C8A
 with sigma of 0.02
 C12-C8 \\sim C10A-C8A
 with sigma of 0.04
 C10-C9 \\sim C12A-C13A
 with sigma of 0.02
 C8-C9 \\sim C8A-C13A
 with sigma of 0.02
 C12-C10 \\sim C10A-C12A
 with sigma of 0.04
 C10-C8 \\sim C12A-C8A
 with sigma of 0.04
 P1-C13 \\sim P1-C9A
 with sigma of 0.04
 P1-C9 \\sim P1-C13A
 with sigma of 0.04
 C11-C13 \\sim C11A-C9A
 with sigma of 0.04
 C11-C9 \\sim C11A-C13A
 with sigma of 0.04
 P1-C8 \\sim P1-C8A
 with sigma of 0.02
 C11-C10 \\sim C11A-C12A
 with sigma of 0.02
 C13-C9 \\sim C9A-C13A
 with sigma of 0.04
 P3-C31 \\sim P3-C18A \\sim P3-C37 \\sim P2-C24 \\sim P2-C18 \\sim P1-C8 \\sim
P1-C8A \\sim P1-C2A \\sim P1-C2
 \\sim P4-C49 \\sim P4-C55
 with sigma of 0.02
 O2-C47 \\sim O2A-C31A \\sim O2-C44 \\sim O2A-C28A \\sim O1A-C17A \\sim O1-C17
\\sim O1-C14 \\sim O1A-C14A
 with sigma of 0.02
4. Restrained planarity
 C21A, C31, C32, C33, C35, C36
 with sigma of 0.001
 C18A, C19A, C20A, C22A, C23A
 with sigma of 0.001
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(F2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C10A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C39) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C18A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
6. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Sof(C18A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(H20A)=Sof(C22A)=Sof(H22A)=
 Sof(C23A)=Sof(H23A)=1-FVAR(1)
 Sof(C21A)=Sof(H21A)=Sof(C31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=
 Sof(H34)=Sof(C35)=Sof(H35)=Sof(C36)=Sof(H36)=FVAR(1)
 Sof(C2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=
 Sof(H6A)=Sof(C7A)=Sof(H7A)=1-FVAR(2)
 Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=
 Sof(C7)=Sof(H7)=FVAR(2)
 Sof(O1A)=Sof(C14A)=Sof(H14A)=Sof(H14B)=Sof(C15A)=Sof(H15A)=Sof(H15B)=
 Sof(C16A)=Sof(H16A)=Sof(H16B)=Sof(C17A)=Sof(H17A)=Sof(H17B)=1-FVAR(3)
 Sof(O1)=Sof(C14)=Sof(H14C)=Sof(H14D)=Sof(C15)=Sof(H15C)=Sof(H15D)=Sof(C16)=
 Sof(H16C)=Sof(H16D)=Sof(C17)=Sof(H17C)=Sof(H17D)=FVAR(3)
 Sof(O2A)=Sof(C28A)=Sof(H28A)=Sof(H28B)=Sof(C29A)=Sof(H29A)=Sof(H29B)=
 Sof(C30A)=Sof(H30C)=Sof(H30D)=Sof(C31A)=Sof(H31A)=Sof(H31B)=1-FVAR(4)
 Sof(O2)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C46)=
 Sof(H46A)=Sof(H46B)=Sof(C47)=Sof(H47A)=Sof(H47B)=FVAR(4)
 Sof(H40A)=Sof(C24A)=Sof(H24A)=Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26A)=
 Sof(C27A)=Sof(H27A)=1-FVAR(5)
 Sof(H40)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=Sof(C41)=Sof(H41)=Sof(C42)=
 Sof(H42)=FVAR(5)
 Sof(C8A)=Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=
 Sof(H12A)=Sof(C13A)=Sof(H13A)=1-FVAR(6)
 Sof(C8)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12)=
 Sof(C13)=Sof(H13)=FVAR(6)
8.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C30(H30A,H30B), C43(H43A,H43B), C48(H48A,H48B), C14A(H14A,H14B),
 C15A(H15A,H15B), C16A(H16A,H16B), C17A(H17A,H17B), C28A(H28A,H28B), C29A(H29A,
 H29B), C30A(H30C,H30D), C31A(H31A,H31B), C14(H14C,H14D), C15(H15C,H15D),
 C16(H16C,H16D), C17(H17C,H17D), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B),
  C47(H47A,H47B)
8.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26),
 C27(H27), C28(H28), C29(H29), C40(H40), C40(H40A), C50(H50), C51(H51),
 C52(H52), C53(H53), C54(H54), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60),
  C3A(H3A), C4A(H4A), C5A(H5A), C6A(H6A), C7A(H7A), C9A(H9A), C10A(H10A),
 C11A(H11A), C12A(H12A), C13A(H13A), C19A(H19A), C20A(H20A), C21A(H21A),
 C22A(H22A), C23A(H23A), C24A(H24A), C25A(H25A), C26A(H26A), C27A(H27A), C3(H3),
  C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39),
  C41(H41), C42(H42)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 1.3799(3) 0.62258(4) 0.69824(4) 0.0347(4) Uani 1 1 d D U . . .
K2 K 0.8668(3) 0.67204(4) 0.79548(4) 0.0267(3) Uani 1 1 d . U . . .
K3 K -0.1207(3) 0.87026(4) 0.80074(4) 0.0314(3) Uani 1 1 d D U . . .
K4 K -0.6388(3) 0.82261(5) 0.70141(4) 0.0299(4) Uani 1 1 d . U . . .
P1 P 1.6657(4) 0.83255(7) 0.58866(5) 0.0440(5) Uani 1 1 d D U . . .
P2 P 1.1796(3) 0.44188(5) 0.73783(5) 0.0269(4) Uani 1 1 d D U . . .
P3 P 0.1627(4) 0.66476(7) 0.90866(5) 0.0400(5) Uani 1 1 d D U . . .
P4 P -0.3129(3) 1.04830(5) 0.76318(5) 0.0272(4) Uani 1 1 d D U . . .
F1 F 2.0736(6) 0.71761(11) 0.69707(11) 0.0286(9) Uani 1 1 d . U . . .
F2 F 1.8789(7) 0.80900(10) 0.69792(10) 0.0255(7) Uani 1 1 d . U . . .
F3 F 1.6709(7) 0.72093(12) 0.69579(11) 0.0339(8) Uani 1 1 d . U . . .
F4 F 1.0666(7) 0.57712(12) 0.76322(13) 0.0437(10) Uani 1 1 d . U . . .
F5 F 0.6738(7) 0.56765(10) 0.76941(10) 0.0300(8) Uani 1 1 d . U . . .
F6 F 0.8506(9) 0.56939(11) 0.69351(10) 0.0550(11) Uani 1 1 d . U . . .
F7 F 0.5736(6) 0.77528(11) 0.80020(11) 0.0299(9) Uani 1 1 d . U . . .
F8 F 0.1726(7) 0.77328(12) 0.79949(12) 0.0334(8) Uani 1 1 d . U . . .
F9 F 0.3829(7) 0.68378(10) 0.80013(10) 0.0288(8) Uani 1 1 d . U . . .
F10 F -0.4317(6) 0.91613(11) 0.73263(11) 0.0322(9) Uani 1 1 d . U . . .
F11 F -0.8285(7) 0.92578(11) 0.73326(12) 0.0349(9) Uani 1 1 d . U . . .
F12 F -0.6237(8) 0.91987(10) 0.80624(9) 0.0459(10) Uani 1 1 d . U . . .
C1 C 1.8799(14) 0.7702(2) 0.61527(16) 0.0340(15) Uani 1 1 d . U . . .
H1A H 1.843684 0.731330 0.602479 0.041 Uiso 1 1 calc R . . . .
H1B H 2.039781 0.784185 0.603572 0.041 Uiso 1 1 calc R . . . .
C18 C 1.0996(12) 0.42447(19) 0.67565(17) 0.0249(12) Uani 1 1 d D U . . .
C19 C 1.2683(12) 0.39002(19) 0.65344(18) 0.0338(14) Uani 1 1 d . U . . .
H19 H 1.412343 0.377952 0.670558 0.041 Uiso 1 1 calc R . . . .
C20 C 1.2248(12) 0.3739(2) 0.60706(19) 0.0388(15) Uani 1 1 d . U . . .
H20 H 1.336694 0.349344 0.593220 0.047 Uiso 1 1 calc R . . . .
C21 C 1.0232(13) 0.3927(2) 0.5808(2) 0.0430(15) Uani 1 1 d . U . . .
H21 H 0.996104 0.382117 0.548650 0.052 Uiso 1 1 calc R . . . .
C22 C 0.8575(14) 0.4277(2) 0.60178(19) 0.0422(14) Uani 1 1 d . U . . .
H22 H 0.716422 0.441029 0.583916 0.051 Uiso 1 1 calc R . . . .
C23 C 0.8991(13) 0.4427(2) 0.64843(19) 0.0334(13) Uani 1 1 d . U . . .
H23 H 0.784800 0.466645 0.662230 0.040 Uiso 1 1 calc R . . . .
C24 C 1.1944(11) 0.36005(17) 0.77454(17) 0.0213(13) Uani 1 1 d D U . . .
C25 C 1.3830(14) 0.3395(2) 0.80510(18) 0.0333(14) Uani 1 1 d . U . . .
H25 H 1.505761 0.368412 0.807843 0.040 Uiso 1 1 calc R . . . .
C26 C 1.4006(14) 0.2777(2) 0.83219(18) 0.0351(15) Uani 1 1 d . U . . .
H26 H 1.535001 0.264745 0.852604 0.042 Uiso 1 1 calc R . . . .
C27 C 1.2241(12) 0.2358(2) 0.82938(19) 0.0341(15) Uani 1 1 d . U . . .
H27 H 1.234181 0.193524 0.847968 0.041 Uiso 1 1 calc R . . . .
C28 C 1.0301(12) 0.2555(2) 0.79910(19) 0.0305(15) Uani 1 1 d . U . . .
H28 H 0.906496 0.226646 0.796894 0.037 Uiso 1 1 calc R . . . .
C29 C 1.0157(11) 0.31677(19) 0.77224(18) 0.0259(13) Uani 1 1 d . U . . .
H29 H 0.881426 0.329723 0.751766 0.031 Uiso 1 1 calc R . . . .
C30 C 0.9043(11) 0.47106(18) 0.76139(17) 0.0245(14) Uani 1 1 d . U . . .
H30A H 0.769783 0.450525 0.747867 0.029 Uiso 1 1 calc R . . . .
H30B H 0.900672 0.458340 0.798917 0.029 Uiso 1 1 calc R . . . .
C37 C 0.1535(14) 0.6702(2) 0.97626(18) 0.0339(14) Uani 1 1 d D U . . .
C40 C 0.0961(19) 0.6817(3) 1.0769(2) 0.069(2) Uani 1 1 d D U . . .
H40 H 0.083679 0.678163 1.112620 0.083 Uiso 0.447(12) 1 calc R . P A 1
H40A H 0.071077 0.688820 1.110271 0.083 Uiso 0.553(12) 1 calc R . P A 2
C43 C 0.3739(14) 0.7263(2) 0.88121(17) 0.0325(15) Uani 1 1 d . U . . .
H43A H 0.334051 0.765897 0.892521 0.039 Uiso 1 1 calc R . . . .
H43B H 0.533208 0.713175 0.894000 0.039 Uiso 1 1 calc R . . . .
C48 C -0.5881(12) 1.02143(18) 0.74158(17) 0.0279(15) Uani 1 1 d . U . . .
H48A H -0.718596 1.040676 0.757605 0.034 Uiso 1 1 calc R . . . .
H48B H -0.600133 1.036670 0.704357 0.034 Uiso 1 1 calc R . . . .
C49 C -0.3730(13) 1.06430(19) 0.82651(17) 0.0290(12) Uani 1 1 d D U . . .
C50 C -0.5754(13) 1.0442(2) 0.8548(2) 0.0422(16) Uani 1 1 d . U . . .
H50 H -0.694512 1.021624 0.841148 0.051 Uiso 1 1 calc R . . . .
C51 C -0.5999(15) 1.0576(2) 0.9030(2) 0.0537(18) Uani 1 1 d . U . . .
H51 H -0.736093 1.043184 0.922345 0.064 Uiso 1 1 calc R . . . .
C52 C -0.4349(14) 1.0907(3) 0.9234(2) 0.0570(19) Uani 1 1 d . U . . .
H52 H -0.457141 1.099898 0.956188 0.068 Uiso 1 1 calc R . . . .
C53 C -0.2343(14) 1.1107(2) 0.8957(2) 0.0519(17) Uani 1 1 d . U . . .
H53 H -0.115808 1.133455 0.909333 0.062 Uiso 1 1 calc R . . . .
C54 C -0.2098(13) 1.0971(2) 0.8479(2) 0.0382(14) Uani 1 1 d . U . . .
H54 H -0.072161 1.111203 0.828998 0.046 Uiso 1 1 calc R . . . .
C55 C -0.3067(12) 1.13081(18) 0.72859(17) 0.0256(13) Uani 1 1 d D U . . .
C56 C -0.1135(13) 1.1521(2) 0.69778(17) 0.0273(13) Uani 1 1 d . U . . .
H56 H 0.010558 1.123899 0.694104 0.033 Uiso 1 1 calc R . . . .
C57 C -0.1043(13) 1.2147(2) 0.67264(18) 0.0349(15) Uani 1 1 d . U . . .
H57 H 0.028610 1.229392 0.652254 0.042 Uiso 1 1 calc R . . . .
C58 C -0.2839(12) 1.2560(2) 0.67667(18) 0.0286(14) Uani 1 1 d . U . . .
H58 H -0.275647 1.298498 0.658641 0.034 Uiso 1 1 calc R . . . .
C59 C -0.4748(12) 1.2359(2) 0.70660(19) 0.0301(15) Uani 1 1 d . U . . .
H59 H -0.599225 1.264297 0.709636 0.036 Uiso 1 1 calc R . . . .
C60 C -0.4838(12) 1.17368(19) 0.73238(18) 0.0291(15) Uani 1 1 d . U . . .
H60 H -0.615745 1.159906 0.753355 0.035 Uiso 1 1 calc R . . . .
B1 B 1.8743(16) 0.7546(2) 0.6760(2) 0.0257(14) Uani 1 1 d . U . . .
B2 B 0.8726(15) 0.5458(2) 0.7460(2) 0.0313(15) Uani 1 1 d . U . . .
B3 B 0.3758(15) 0.7391(2) 0.8213(2) 0.0260(14) Uani 1 1 d . U . . .
B4 B -0.6194(16) 0.9466(2) 0.7540(2) 0.0286(15) Uani 1 1 d . U . . .
O1A O 1.376(3) 0.6284(8) 0.5986(4) 0.062(4) Uani 0.455(6) 1 d D U P B 2
O2A O -0.066(6) 0.8599(17) 0.9013(7) 0.080(6) Uani 0.212(7) 1 d D U P C 2
C2A C 1.853(2) 0.9107(5) 0.5798(5) 0.026(3) Uani 0.493(5) 1 d D U P D 2
C3A C 1.8763(19) 0.9430(4) 0.6218(3) 0.025(2) Uani 0.493(5) 1 d D U P D 2
H3A H 1.800077 0.925565 0.652880 0.029 Uiso 0.493(5) 1 calc R . P D 2
C4A C 2.002(3) 0.9972(7) 0.6189(6) 0.030(4) Uani 0.493(5) 1 d D U P D 2
H4A H 2.007834 1.017175 0.647373 0.036 Uiso 0.493(5) 1 calc R . P D 2
C5A C 2.122(3) 1.0236(4) 0.5743(5) 0.038(3) Uani 0.493(5) 1 d D U P D 2
H5A H 2.212209 1.061060 0.572420 0.046 Uiso 0.493(5) 1 calc R . P D 2
C6A C 2.109(2) 0.9945(4) 0.5332(3) 0.039(3) Uani 0.493(5) 1 d D U P D 2
H6A H 2.192312 1.011425 0.502826 0.046 Uiso 0.493(5) 1 calc R . P D 2
C7A C 1.9740(18) 0.9401(4) 0.5363(3) 0.030(3) Uani 0.493(5) 1 d D U P D 2
H7A H 1.963417 0.921913 0.506909 0.036 Uiso 0.493(5) 1 calc R . P D 2
C8A C 1.632(4) 0.8373(12) 0.5197(4) 0.027(4) Uani 0.456(9) 1 d D U P D 2
C9A C 1.746(3) 0.7927(7) 0.4967(4) 0.034(4) Uani 0.456(9) 1 d D U P D 2
H9A H 1.857349 0.764624 0.515617 0.040 Uiso 0.456(9) 1 calc R . P D 2
C10A C 1.699(3) 0.7891(5) 0.4464(4) 0.030(3) Uani 0.456(9) 1 d D U P D 2
H10A H 1.768020 0.756384 0.432199 0.036 Uiso 0.456(9) 1 calc R . P D 2
C11A C 1.553(3) 0.8330(7) 0.4171(5) 0.027(3) Uani 0.456(9) 1 d D U P D 2
H11A H 1.526232 0.832293 0.382274 0.033 Uiso 0.456(9) 1 calc R . P D 2
C12A C 1.446(3) 0.8777(6) 0.4393(4) 0.033(3) Uani 0.456(9) 1 d D U P D 2
H12A H 1.343938 0.907873 0.419672 0.040 Uiso 0.456(9) 1 calc R . P D 2
C13A C 1.485(2) 0.8796(6) 0.4898(4) 0.027(3) Uani 0.456(9) 1 d D U P D 2
H13A H 1.408343 0.910993 0.504102 0.033 Uiso 0.456(9) 1 calc R . P D 2
C14A C 1.583(3) 0.6189(7) 0.5722(5) 0.077(4) Uani 0.455(6) 1 d D U P B 2
H14A H 1.693662 0.591733 0.595319 0.093 Uiso 0.455(6) 1 calc R . P B 2
H14B H 1.660402 0.659946 0.558981 0.093 Uiso 0.455(6) 1 calc R . P B 2
C15A C 1.519(4) 0.5894(12) 0.5315(7) 0.060(5) Uani 0.455(6) 1 d D U P B 2
H15A H 1.639248 0.558458 0.525877 0.072 Uiso 0.455(6) 1 calc R . P B 2
H15B H 1.496518 0.621072 0.499648 0.072 Uiso 0.455(6) 1 calc R . P B 2
C16A C 1.278(3) 0.5553(6) 0.5503(5) 0.058(4) Uani 0.455(6) 1 d D U P B 2
H16A H 1.176424 0.550596 0.521382 0.070 Uiso 0.455(6) 1 calc R . P B 2
H16B H 1.304779 0.513335 0.572360 0.070 Uiso 0.455(6) 1 calc R . P B 2
C17A C 1.178(2) 0.6008(6) 0.5792(5) 0.060(3) Uani 0.455(6) 1 d D U P B 2
H17A H 1.084083 0.633509 0.556621 0.071 Uiso 0.455(6) 1 calc R . P B 2
H17B H 1.076928 0.578906 0.607166 0.071 Uiso 0.455(6) 1 calc R . P B 2
C18A C 0.307(2) 0.5947(4) 0.9040(2) 0.031(3) Uani 0.492(4) 1 d D U P E 2
C19A C 0.542(2) 0.5880(4) 0.90912(18) 0.035(3) Uani 0.492(4) 1 d D U P E 2
H19A H 0.636098 0.621806 0.915619 0.042 Uiso 0.492(4) 1 calc R . P E 2
C20A C 0.645(3) 0.5305(4) 0.9047(3) 0.044(3) Uani 0.492(4) 1 d D U P E 2
H20A H 0.809119 0.525515 0.910531 0.053 Uiso 0.492(4) 1 calc R . P E 2
C21A C 0.5315(15) 0.4844(5) 0.8934(6) 0.049(4) Uani 0.508(4) 1 d . U P E 2
H21A H 0.608203 0.447606 0.887084 0.059 Uiso 0.508(4) 1 calc R . P E 2
C22A C 0.275(3) 0.4916(4) 0.8906(3) 0.046(3) Uani 0.492(4) 1 d D U P E 2
H22A H 0.181186 0.456774 0.885953 0.055 Uiso 0.492(4) 1 calc R . P E 2
C23A C 0.162(3) 0.5487(4) 0.8948(3) 0.037(3) Uani 0.492(4) 1 d D U P E 2
H23A H -0.003001 0.554345 0.891276 0.045 Uiso 0.492(4) 1 calc R . P E 2
C24A C -0.011(2) 0.6272(7) 1.0077(4) 0.047(4) Uani 0.553(12) 1 d D U P A 2
H24A H -0.097050 0.596815 0.994107 0.056 Uiso 0.553(12) 1 calc R . P A 2
C25A C -0.037(2) 0.6324(7) 1.0590(4) 0.063(4) Uani 0.553(12) 1 d D U P A 2
H25A H -0.138589 0.604752 1.081228 0.075 Uiso 0.553(12) 1 calc R . P A 2
C26A C 0.248(3) 0.7159(7) 1.0473(5) 0.071(5) Uani 0.553(12) 1 d D U P A 2
H26A H 0.341244 0.745691 1.060197 0.085 Uiso 0.553(12) 1 calc R . P A 2
C27A C 0.277(3) 0.7095(7) 0.9977(5) 0.050(5) Uani 0.553(12) 1 d D U P A 2
H27A H 0.392303 0.734901 0.977743 0.060 Uiso 0.553(12) 1 calc R . P A 2
C28A C 0.109(6) 0.8807(17) 0.9323(11) 0.091(7) Uani 0.212(7) 1 d D U P C 2
H28A H 0.184562 0.843958 0.954606 0.109 Uiso 0.212(7) 1 calc R . P C 2
H28B H 0.232104 0.905227 0.910813 0.109 Uiso 0.212(7) 1 calc R . P C 2
C29A C -0.005(7) 0.919(2) 0.9622(16) 0.087(8) Uani 0.212(7) 1 d D U P C 2
H29A H -0.028843 0.895835 0.997466 0.104 Uiso 0.212(7) 1 calc R . P C 2
H29B H 0.087850 0.957798 0.962970 0.104 Uiso 0.212(7) 1 calc R . P C 2
C30A C -0.220(7) 0.9349(12) 0.9382(14) 0.094(7) Uani 0.212(7) 1 d D U P C 2
H30C H -0.202633 0.969506 0.908094 0.113 Uiso 0.212(7) 1 calc R . P C 2
H30D H -0.336499 0.947334 0.961733 0.113 Uiso 0.212(7) 1 calc R . P C 2
C31A C -0.288(6) 0.8725(16) 0.9228(11) 0.086(7) Uani 0.212(7) 1 d D U P C 2
H31A H -0.331642 0.839390 0.952525 0.103 Uiso 0.212(7) 1 calc R . P C 2
H31B H -0.416705 0.878210 0.897466 0.103 Uiso 0.212(7) 1 calc R . P C 2
O1 O 1.333(3) 0.6160(6) 0.5995(3) 0.067(4) Uani 0.545(6) 1 d D U P B 1
O2 O -0.1057(19) 0.8696(4) 0.8998(2) 0.071(3) Uani 0.788(7) 1 d D U P C 1
C2 C 1.812(2) 0.8995(5) 0.5952(4) 0.024(3) Uani 0.507(5) 1 d D U P D 1
C3 C 1.668(2) 0.9456(4) 0.6057(3) 0.033(3) Uani 0.507(5) 1 d D U P D 1
H3 H 1.503741 0.938850 0.609837 0.040 Uiso 0.507(5) 1 calc R . P D 1
C4 C 1.766(2) 1.0015(4) 0.6102(4) 0.043(3) Uani 0.507(5) 1 d D U P D 1
H4 H 1.669469 1.034276 0.617803 0.051 Uiso 0.507(5) 1 calc R . P D 1
C5 C 2.004(4) 1.0114(7) 0.6038(6) 0.042(4) Uani 0.507(5) 1 d D U P D 1
H5 H 2.070690 1.050860 0.606653 0.050 Uiso 0.507(5) 1 calc R . P D 1
C6 C 2.147(2) 0.9626(4) 0.5930(3) 0.037(3) Uani 0.507(5) 1 d D U P D 1
H6 H 2.312431 0.968474 0.589394 0.045 Uiso 0.507(5) 1 calc R . P D 1
C7 C 2.0474(19) 0.9067(4) 0.5877(3) 0.027(2) Uani 0.507(5) 1 d D U P D 1
H7 H 2.140023 0.873756 0.578949 0.033 Uiso 0.507(5) 1 calc R . P D 1
C8 C 1.658(3) 0.8213(9) 0.5224(4) 0.025(3) Uani 0.544(9) 1 d D U P D 1
C9 C 1.455(2) 0.8328(5) 0.4946(3) 0.033(3) Uani 0.544(9) 1 d D U P D 1
H9 H 1.317841 0.843301 0.511294 0.040 Uiso 0.544(9) 1 calc R . P D 1
C10 C 1.439(2) 0.8301(5) 0.4441(4) 0.033(3) Uani 0.544(9) 1 d D U P D 1
H10 H 1.295950 0.840017 0.426128 0.040 Uiso 0.544(9) 1 calc R . P D 1
C11 C 1.634(3) 0.8127(5) 0.4202(4) 0.029(3) Uani 0.544(9) 1 d D U P D 1
H11 H 1.625318 0.808663 0.385700 0.035 Uiso 0.544(9) 1 calc R . P D 1
C12 C 1.846(2) 0.8010(4) 0.4465(3) 0.030(2) Uani 0.544(9) 1 d D U P D 1
H12 H 1.982360 0.790437 0.429447 0.036 Uiso 0.544(9) 1 calc R . P D 1
C13 C 1.860(3) 0.8048(6) 0.4975(4) 0.032(3) Uani 0.544(9) 1 d D U P D 1
H13 H 2.004491 0.796408 0.515434 0.039 Uiso 0.544(9) 1 calc R . P D 1
C14 C 1.317(3) 0.6672(4) 0.5563(4) 0.056(4) Uani 0.545(6) 1 d D U P B 1
H14C H 1.368106 0.707248 0.565501 0.068 Uiso 0.545(6) 1 calc R . P B 1
H14D H 1.153202 0.672286 0.543682 0.068 Uiso 0.545(6) 1 calc R . P B 1
C15 C 1.474(2) 0.6504(4) 0.5172(4) 0.073(4) Uani 0.545(6) 1 d D U P B 1
H15C H 1.630244 0.670012 0.518172 0.087 Uiso 0.545(6) 1 calc R . P B 1
H15D H 1.405846 0.664367 0.482766 0.087 Uiso 0.545(6) 1 calc R . P B 1
C16 C 1.491(4) 0.5759(10) 0.5316(6) 0.059(5) Uani 0.545(6) 1 d D U P B 1
H16C H 1.400908 0.556040 0.507429 0.071 Uiso 0.545(6) 1 calc R . P B 1
H16D H 1.656219 0.561627 0.532228 0.071 Uiso 0.545(6) 1 calc R . P B 1
C17 C 1.392(4) 0.5620(5) 0.5800(5) 0.086(4) Uani 0.545(6) 1 d D U P B 1
H17C H 1.503662 0.535937 0.603549 0.104 Uiso 0.545(6) 1 calc R . P B 1
H17D H 1.247842 0.536503 0.578865 0.104 Uiso 0.545(6) 1 calc R . P B 1
C31 C 0.3493(11) 0.5873(3) 0.9190(3) 0.034(3) Uani 0.508(4) 1 d D U P E 1
C32 C 0.3572(11) 0.5539(3) 0.8791(3) 0.034(3) Uani 0.508(4) 1 d D U P E 1
H32 H 0.273730 0.569498 0.848532 0.041 Uiso 0.508(4) 1 calc R . P E 1
C33 C 0.4876(16) 0.4977(4) 0.8841(7) 0.051(4) Uani 0.508(4) 1 d D U P E 1
H33 H 0.483409 0.474554 0.857477 0.061 Uiso 0.508(4) 1 calc R . P E 1
C34 C 0.621(3) 0.4753(5) 0.9265(4) 0.046(3) Uani 0.508(4) 1 d . U P E 1
H34 H 0.721653 0.439964 0.927702 0.055 Uiso 0.508(4) 1 calc R . P E 1
C35 C 0.6070(17) 0.5044(4) 0.9668(4) 0.047(3) Uani 0.508(4) 1 d D U P E 1
H35 H 0.684481 0.486680 0.997719 0.057 Uiso 0.508(4) 1 calc R . P E 1
C36 C 0.4781(13) 0.5608(3) 0.9629(3) 0.035(3) Uani 0.508(4) 1 d D U P E 1
H36 H 0.477870 0.581710 0.990880 0.042 Uiso 0.508(4) 1 calc R . P E 1
C38 C -0.062(2) 0.6684(6) 0.9988(4) 0.032(3) Uani 0.447(12) 1 d D U P A 1
H38 H -0.198619 0.662986 0.979686 0.038 Uiso 0.447(12) 1 calc R . P A 1
C39 C -0.086(3) 0.6743(6) 1.0493(4) 0.042(3) Uani 0.447(12) 1 d D U P A 1
H39 H -0.238096 0.672815 1.063912 0.051 Uiso 0.447(12) 1 calc R . P A 1
C41 C 0.311(3) 0.6953(7) 1.0515(6) 0.044(4) Uani 0.447(12) 1 d D U P A 1
H41 H 0.440559 0.708504 1.069026 0.053 Uiso 0.447(12) 1 calc R . P A 1
C42 C 0.336(3) 0.6898(8) 1.0015(6) 0.037(4) Uani 0.447(12) 1 d D U P A 1
H42 H 0.482383 0.699709 0.984705 0.045 Uiso 0.447(12) 1 calc R . P A 1
C44 C -0.002(2) 0.9225(4) 0.9146(3) 0.089(4) Uani 0.788(7) 1 d D U P C 1
H44A H -0.061142 0.962547 0.893715 0.106 Uiso 0.788(7) 1 calc R . P C 1
H44B H 0.171327 0.921355 0.911924 0.106 Uiso 0.788(7) 1 calc R . P C 1
C45 C -0.082(3) 0.9148(7) 0.9704(4) 0.102(5) Uani 0.788(7) 1 d D U P C 1
H45A H 0.040324 0.930415 0.991105 0.123 Uiso 0.788(7) 1 calc R . P C 1
H45B H -0.229683 0.938100 0.972876 0.123 Uiso 0.788(7) 1 calc R . P C 1
C46 C -0.114(2) 0.8508(4) 0.9863(3) 0.103(4) Uani 0.788(7) 1 d D U P C 1
H46A H -0.227504 0.842108 1.014886 0.124 Uiso 0.788(7) 1 calc R . P C 1
H46B H 0.036107 0.829537 0.997494 0.124 Uiso 0.788(7) 1 calc R . P C 1
C47 C -0.205(2) 0.8295(3) 0.9431(3) 0.064(3) Uani 0.788(7) 1 d D U P C 1
H47A H -0.159275 0.785020 0.944246 0.077 Uiso 0.788(7) 1 calc R . P C 1
H47B H -0.378380 0.832581 0.942194 0.077 Uiso 0.788(7) 1 calc R . P C 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 F1 2.686(3) 1_455 ?
K1 F3 2.685(3) . ?
K1 F4 2.549(4) . ?
K1 F5 2.636(4) 1_655 ?
K1 O1A 2.652(11) . ?
K1 O1 2.697(9) . ?
K2 F1 2.880(3) 1_455 ?
K2 F4 2.636(3) . ?
K2 F5 2.723(3) . ?
K2 F7 2.806(3) . ?
K2 F8 2.814(3) 1_655 ?
K2 F9 2.770(4) . ?
K3 F7 2.692(3) 1_455 ?
K3 F8 2.682(3) . ?
K3 F10 2.594(4) . ?
K3 F11 2.572(4) 1_655 ?
K3 O2A 2.681(16) . ?
K3 O2 2.658(5) . ?
K4 F1 2.818(3) 1_255 ?
K4 F2 2.764(4) 1_255 ?
K4 F3 2.841(4) 1_355 ?
K4 F8 2.846(3) 1_455 ?
K4 F10 2.618(3) . ?
K4 F11 2.760(3) . ?
P1 C1 1.850(6) . ?
P1 C2A 1.971(9) . ?
P1 C8A 1.843(10) . ?
P1 C2 1.709(10) . ?
P1 C8 1.844(9) . ?
P2 C18 1.841(5) . ?
P2 C24 1.845(4) . ?
P2 C30 1.846(6) . ?
P3 C37 1.842(5) . ?
P3 C43 1.833(6) . ?
P3 C18A 1.746(9) . ?
P3 C31 1.952(7) . ?
P4 C48 1.806(7) . ?
P4 C49 1.833(5) . ?
P4 C55 1.837(4) . ?
F1 B1 1.437(8) . ?
F2 B1 1.414(5) . ?
F3 B1 1.413(8) . ?
F4 B2 1.421(8) . ?
F5 B2 1.420(8) . ?
F6 B2 1.404(6) . ?
F7 B3 1.422(8) . ?
F8 B3 1.432(8) . ?
F9 B3 1.422(5) . ?
F10 B4 1.432(8) . ?
F11 B4 1.425(9) . ?
F12 B4 1.407(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 B1 1.598(7) . ?
C18 C19 1.416(8) . ?
C18 C23 1.370(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.364(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.394(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.376(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.370(8) . ?
C24 C29 1.391(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.365(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.376(6) . ?
C29 H29 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 B2 1.593(6) . ?
C37 C24A 1.461(12) . ?
C37 C27A 1.321(13) . ?
C37 C38 1.365(13) . ?
C37 C42 1.355(15) . ?
C40 H40 0.9500 . ?
C40 H40A 0.9500 . ?
C40 C25A 1.466(14) . ?
C40 C26A 1.300(15) . ?
C40 C39 1.301(15) . ?
C40 C41 1.400(16) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 B3 1.577(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 B4 1.593(6) . ?
C49 C50 1.400(9) . ?
C49 C54 1.363(8) . ?
C50 H50 0.9500 . ?
C50 C51 1.389(7) . ?
C51 H51 0.9500 . ?
C51 C52 1.360(9) . ?
C52 H52 0.9500 . ?
C52 C53 1.383(9) . ?
C53 H53 0.9500 . ?
C53 C54 1.379(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.397(8) . ?
C55 C60 1.385(8) . ?
C56 H56 0.9500 . ?
C56 C57 1.386(6) . ?
C57 H57 0.9500 . ?
C57 C58 1.373(8) . ?
C58 H58 0.9500 . ?
C58 C59 1.369(8) . ?
C59 H59 0.9500 . ?
C59 C60 1.384(6) . ?
C60 H60 0.9500 . ?
O1A C14A 1.410(13) . ?
O1A C17A 1.420(13) . ?
O2A C28A 1.431(15) . ?
O2A C31A 1.438(15) . ?
C2A C3A 1.444(11) . ?
C2A C7A 1.396(12) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.360(15) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.40(2) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.378(13) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.393(10) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.404(16) . ?
C8A C13A 1.372(15) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.394(12) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.384(16) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.372(15) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.381(11) . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C14A C15A 1.419(18) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C15A C16A 1.59(2) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C17A 1.481(14) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C18A C19A 1.350(13) . ?
C18A C23A 1.351(13) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.398(12) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.274(15) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.471(16) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.412(13) . ?
C23A H23A 0.9500 . ?
C24A H24A 0.9500 . ?
C24A C25A 1.411(11) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C26A C27A 1.375(12) . ?
C27A H27A 0.9500 . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C28A C29A 1.42(2) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C29A C30A 1.39(3) . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C30A C31A 1.54(2) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
O1 C14 1.435(12) . ?
O1 C17 1.410(11) . ?
O2 C44 1.413(9) . ?
O2 C47 1.419(9) . ?
C2 C3 1.363(13) . ?
C2 C7 1.357(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.358(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.37(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.408(18) . ?
C6 H6 0.9500 . ?
C6 C7 1.369(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.369(16) . ?
C8 C13 1.411(15) . ?
C9 H9 0.9500 . ?
C9 C10 1.371(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.372(15) . ?
C11 H11 0.9500 . ?
C11 C12 1.395(15) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(11) . ?
C13 H13 0.9500 . ?
C14 H14C 0.9900 . ?
C14 H14D 0.9900 . ?
C14 C15 1.477(13) . ?
C15 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
C15 C16 1.58(2) . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
C16 C17 1.393(16) . ?
C17 H17C 0.9900 . ?
C17 H17D 0.9900 . ?
C31 C32 1.407(5) . ?
C31 C36 1.408(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.406(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.37(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.357(13) . ?
C35 H35 0.9500 . ?
C35 C36 1.406(6) . ?
C36 H36 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.393(13) . ?
C39 H39 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.379(13) . ?
C42 H42 0.9500 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.543(13) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.373(15) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.427(11) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 K1 O1 96.6(3) 1_455 . ?
F3 K1 F1 78.54(10) . 1_455 ?
F3 K1 O1 103.6(3) . . ?
F4 K1 F1 75.13(10) . 1_455 ?
F4 K1 F3 130.01(10) . . ?
F4 K1 F5 83.79(10) . 1_655 ?
F4 K1 O1A 128.1(4) . . ?
F4 K1 O1 120.9(4) . . ?
F5 K1 F1 130.65(10) 1_655 1_455 ?
F5 K1 F3 82.24(11) 1_655 . ?
F5 K1 O1A 131.3(4) 1_655 . ?
F5 K1 O1 132.2(3) 1_655 . ?
O1A K1 F3 95.9(4) . . ?
F4 K2 F1 70.61(9) . 1_455 ?
F4 K2 F5 49.58(10) . . ?
F4 K2 F7 161.32(12) . . ?
F4 K2 F8 114.02(12) . 1_655 ?
F4 K2 F9 121.79(11) . . ?
F5 K2 F1 94.46(9) . 1_455 ?
F5 K2 F7 118.51(12) . . ?
F5 K2 F8 161.71(11) . 1_655 ?
F5 K2 F9 72.39(10) . . ?
F7 K2 F1 98.94(10) . 1_455 ?
F7 K2 F8 74.68(9) . 1_655 ?
F8 K2 F1 69.93(10) 1_655 1_455 ?
F9 K2 F1 115.46(10) . 1_455 ?
F9 K2 F7 47.71(9) . . ?
F9 K2 F8 122.33(9) . 1_655 ?
F8 K3 F7 78.73(10) . 1_455 ?
F10 K3 F7 74.87(10) . 1_455 ?
F10 K3 F8 127.16(10) . . ?
F10 K3 O2A 137.0(8) . . ?
F10 K3 O2 130.7(3) . . ?
F11 K3 F7 131.49(10) 1_655 1_455 ?
F11 K3 F8 81.04(11) 1_655 . ?
F11 K3 F10 83.47(10) 1_655 . ?
F11 K3 O2A 124.6(8) 1_655 . ?
F11 K3 O2 126.3(2) 1_655 . ?
O2A K3 F8 91.9(8) . . ?
O2 K3 F7 100.1(2) . 1_455 ?
O2 K3 F8 98.3(2) . . ?
F1 K4 F3 73.83(9) 1_255 1_355 ?
F1 K4 F8 70.36(10) 1_255 1_455 ?
F2 K4 F1 47.89(9) 1_255 1_255 ?
F2 K4 F3 121.66(10) 1_255 1_355 ?
F2 K4 F8 68.54(11) 1_255 1_455 ?
F3 K4 F8 97.62(11) 1_355 1_455 ?
F10 K4 F1 162.55(10) . 1_255 ?
F10 K4 F2 123.56(10) . 1_255 ?
F10 K4 F3 113.03(12) . 1_355 ?
F10 K4 F8 92.51(9) . 1_455 ?
F10 K4 F11 49.80(11) . . ?
F11 K4 F1 119.46(12) . 1_255 ?
F11 K4 F2 73.79(10) . 1_255 ?
F11 K4 F3 159.78(12) . 1_355 ?
F11 K4 F8 75.05(9) . 1_455 ?
C1 P1 K4 94.53(17) . 1_755 ?
C1 P1 C2A 103.3(5) . . ?
C8A P1 C1 110.3(5) . . ?
C8A P1 C2A 93.6(10) . . ?
C2 P1 K4 93.5(4) . 1_755 ?
C2 P1 C1 101.8(5) . . ?
C2 P1 C8 112.9(8) . . ?
C8 P1 K4 146.7(7) . 1_755 ?
C8 P1 C1 99.3(4) . . ?
C18 P2 C24 98.5(2) . . ?
C18 P2 C30 104.2(3) . . ?
C24 P2 C30 102.2(2) . . ?
C37 P3 K2 148.5(3) . 1_455 ?
C37 P3 C31 95.5(3) . . ?
C43 P3 K2 93.71(18) . 1_455 ?
C43 P3 C37 103.4(3) . . ?
C43 P3 C31 103.4(3) . . ?
C18A P3 C37 108.1(3) . . ?
C18A P3 C43 103.4(4) . . ?
C31 P3 K2 106.1(2) . 1_455 ?
C48 P4 C49 105.6(3) . . ?
C48 P4 C55 101.3(3) . . ?
C49 P4 C55 97.4(2) . . ?
K1 F1 K2 97.71(9) 1_655 1_655 ?
K1 F1 K4 103.98(13) 1_655 1_855 ?
K4 F1 K2 109.24(10) 1_855 1_655 ?
B1 F1 K1 151.6(3) . 1_655 ?
B1 F1 K2 95.7(3) . 1_655 ?
B1 F1 K4 94.9(3) . 1_855 ?
K4 F2 K3 85.17(9) 1_755 1_755 ?
K4 F2 K3 84.66(9) 1_855 1_755 ?
K4 F2 K4 166.92(10) 1_855 1_755 ?
B1 F2 K3 148.8(3) . 1_755 ?
B1 F2 K4 97.8(4) . 1_855 ?
B1 F2 K4 95.1(4) . 1_755 ?
K1 F3 K2 94.30(9) . 1_655 ?
K1 F3 K4 103.41(14) . 1_755 ?
K4 F3 K2 109.40(10) 1_755 1_655 ?
B1 F3 K1 149.4(3) . . ?
B1 F3 K2 95.5(3) . 1_655 ?
B1 F3 K4 100.5(3) . 1_755 ?
K1 F4 K2 107.92(10) . . ?
B2 F4 K1 117.7(3) . . ?
B2 F4 K2 103.0(3) . . ?
K1 F5 K2 99.63(9) 1_455 . ?
B2 F5 K1 109.0(3) . 1_455 ?
B2 F5 K2 99.1(3) . . ?
K1 F6 K1 134.82(8) 1_455 . ?
B2 F6 K1 86.4(4) . . ?
B2 F6 K1 96.0(4) . 1_455 ?
K2 F7 K4 110.06(10) . 1_655 ?
K3 F7 K2 103.24(12) 1_655 . ?
K3 F7 K4 98.32(9) 1_655 1_655 ?
B3 F7 K2 96.3(3) . . ?
B3 F7 K3 150.3(3) . 1_655 ?
B3 F7 K4 95.6(3) . 1_655 ?
K2 F8 K4 110.35(11) 1_455 1_655 ?
K3 F8 K2 103.30(14) . 1_455 ?
K3 F8 K4 95.59(9) . 1_655 ?
B3 F8 K2 100.1(3) . 1_455 ?
B3 F8 K3 146.8(3) . . ?
B3 F8 K4 98.1(3) . 1_655 ?
K2 F9 K1 84.62(9) 1_455 1_455 ?
K2 F9 K1 84.97(9) . 1_455 ?
K2 F9 K2 167.79(10) . 1_455 ?
B3 F9 K1 147.8(3) . 1_455 ?
B3 F9 K2 94.3(4) . 1_455 ?
B3 F9 K2 97.9(4) . . ?
K3 F10 K4 108.85(10) . . ?
B4 F10 K3 111.6(3) . . ?
B4 F10 K4 103.7(3) . . ?
K3 F11 K4 100.33(9) 1_455 . ?
B4 F11 K3 113.9(3) . 1_455 ?
B4 F11 K4 97.6(3) . . ?
K3 F12 K3 137.37(8) 1_455 . ?
B4 F12 K3 90.8(4) . . ?
B4 F12 K3 92.6(4) . 1_455 ?
P1 C1 H1A 109.3 . . ?
P1 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
B1 C1 P1 111.7(4) . . ?
B1 C1 H1A 109.3 . . ?
B1 C1 H1B 109.3 . . ?
C19 C18 P2 115.7(5) . . ?
C23 C18 P2 127.0(4) . . ?
C23 C18 C19 117.3(5) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(6) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 120.9(6) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.3(6) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.7(7) . . ?
C23 C22 H22 120.1 . . ?
C18 C23 C22 122.3(6) . . ?
C18 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
C25 C24 P2 121.1(4) . . ?
C25 C24 C29 117.4(4) . . ?
C29 C24 P2 121.6(4) . . ?
C24 C25 H25 118.9 . . ?
C24 C25 C26 122.1(6) . . ?
C26 C25 H25 118.9 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.8(7) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C28 119.3(5) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.3(6) . . ?
C29 C28 H28 119.9 . . ?
C24 C29 H29 119.4 . . ?
C28 C29 C24 121.1(6) . . ?
C28 C29 H29 119.4 . . ?
P2 C30 H30A 108.8 . . ?
P2 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
B2 C30 P2 113.8(4) . . ?
B2 C30 H30A 108.8 . . ?
B2 C30 H30B 108.8 . . ?
C24A C37 P3 115.4(6) . . ?
C27A C37 P3 126.0(8) . . ?
C27A C37 C24A 118.5(8) . . ?
C38 C37 P3 117.3(7) . . ?
C42 C37 P3 124.0(9) . . ?
C42 C37 C38 116.9(10) . . ?
C25A C40 H40A 119.8 . . ?
C26A C40 H40A 119.8 . . ?
C26A C40 C25A 120.5(9) . . ?
C39 C40 H40 121.5 . . ?
C39 C40 C41 117.0(10) . . ?
C41 C40 H40 121.5 . . ?
P3 C43 H43A 109.1 . . ?
P3 C43 H43B 109.1 . . ?
H43A C43 H43B 107.9 . . ?
B3 C43 P3 112.3(4) . . ?
B3 C43 H43A 109.1 . . ?
B3 C43 H43B 109.1 . . ?
P4 C48 H48A 108.7 . . ?
P4 C48 H48B 108.7 . . ?
H48A C48 H48B 107.6 . . ?
B4 C48 P4 114.1(5) . . ?
B4 C48 H48A 108.7 . . ?
B4 C48 H48B 108.7 . . ?
C50 C49 P4 124.1(4) . . ?
C54 C49 P4 118.3(5) . . ?
C54 C49 C50 117.6(5) . . ?
C49 C50 H50 120.4 . . ?
C51 C50 C49 119.2(6) . . ?
C51 C50 H50 120.4 . . ?
C50 C51 H51 119.0 . . ?
C52 C51 C50 122.0(7) . . ?
C52 C51 H51 119.0 . . ?
C51 C52 H52 120.4 . . ?
C51 C52 C53 119.2(6) . . ?
C53 C52 H52 120.4 . . ?
C52 C53 H53 120.7 . . ?
C54 C53 C52 118.7(6) . . ?
C54 C53 H53 120.7 . . ?
C49 C54 C53 123.3(6) . . ?
C49 C54 H54 118.4 . . ?
C53 C54 H54 118.4 . . ?
C56 C55 P4 119.1(4) . . ?
C60 C55 P4 122.9(4) . . ?
C60 C55 C56 118.0(4) . . ?
C55 C56 H56 120.3 . . ?
C57 C56 C55 119.5(6) . . ?
C57 C56 H56 120.3 . . ?
C56 C57 H57 119.4 . . ?
C58 C57 C56 121.2(6) . . ?
C58 C57 H57 119.4 . . ?
C57 C58 H58 119.9 . . ?
C59 C58 C57 120.2(4) . . ?
C59 C58 H58 119.9 . . ?
C58 C59 H59 120.5 . . ?
C58 C59 C60 119.0(6) . . ?
C60 C59 H59 120.5 . . ?
C55 C60 H60 118.9 . . ?
C59 C60 C55 122.2(6) . . ?
C59 C60 H60 118.9 . . ?
K2 B1 K4 88.03(16) 1_655 1_755 ?
K4 B1 K2 89.22(17) 1_855 1_655 ?
K4 B1 K4 117.16(14) 1_855 1_755 ?
F1 B1 K2 59.0(2) . 1_655 ?
F1 B1 K4 145.9(3) . 1_755 ?
F1 B1 K4 59.1(3) . 1_855 ?
F1 B1 C1 111.9(5) . . ?
F2 B1 K2 85.9(3) . 1_655 ?
F2 B1 K4 56.8(3) . 1_855 ?
F2 B1 K4 60.4(3) . 1_755 ?
F2 B1 F1 105.3(5) . . ?
F2 B1 C1 113.7(4) . . ?
F3 B1 K2 59.6(2) . 1_655 ?
F3 B1 K4 146.6(3) . 1_855 ?
F3 B1 K4 55.4(3) . 1_755 ?
F3 B1 F1 107.1(4) . . ?
F3 B1 F2 105.5(5) . . ?
F3 B1 C1 112.7(6) . . ?
C1 B1 K2 160.4(3) . 1_655 ?
C1 B1 K4 102.2(4) . 1_755 ?
C1 B1 K4 100.6(4) . 1_855 ?
K1 B2 K1 113.03(16) 1_455 . ?
K2 B2 K1 77.30(14) . . ?
K2 B2 K1 76.12(14) . 1_455 ?
F4 B2 K1 122.7(3) . 1_455 ?
F4 B2 K1 40.9(2) . . ?
F4 B2 K2 51.9(2) . . ?
F4 B2 C30 110.6(6) . . ?
F5 B2 K1 130.8(3) . . ?
F5 B2 K1 47.6(3) . 1_455 ?
F5 B2 K2 55.5(2) . . ?
F5 B2 F4 104.6(4) . . ?
F5 B2 C30 112.6(5) . . ?
F6 B2 K1 59.5(3) . 1_455 ?
F6 B2 K1 69.6(3) . . ?
F6 B2 K2 104.0(3) . . ?
F6 B2 F4 107.2(5) . . ?
F6 B2 F5 106.7(6) . . ?
F6 B2 C30 114.6(4) . . ?
C30 B2 K1 112.9(4) . . ?
C30 B2 K1 125.9(5) . 1_455 ?
C30 B2 K2 141.3(4) . . ?
K2 B3 K2 117.51(14) . 1_455 ?
K2 B3 K4 89.65(16) . 1_655 ?
K4 B3 K2 87.27(17) 1_655 1_455 ?
F7 B3 K2 58.2(3) . . ?
F7 B3 K2 145.4(4) . 1_455 ?
F7 B3 K4 59.5(2) . 1_655 ?
F7 B3 F8 106.3(4) . . ?
F7 B3 F9 104.9(5) . . ?
F7 B3 C43 112.4(5) . . ?
F8 B3 K2 144.5(3) . . ?
F8 B3 K2 55.2(3) . 1_455 ?
F8 B3 K4 57.0(2) . 1_655 ?
F8 B3 C43 112.5(5) . . ?
F9 B3 K2 56.7(3) . . ?
F9 B3 K2 60.8(3) . 1_455 ?
F9 B3 K4 87.2(3) . 1_655 ?
F9 B3 F8 105.3(5) . . ?
F9 B3 C43 114.6(4) . . ?
C43 B3 K2 102.0(4) . 1_455 ?
C43 B3 K2 103.0(4) . . ?
C43 B3 K4 158.1(3) . 1_655 ?
K3 B4 K3 113.61(15) . 1_455 ?
K4 B4 K3 79.02(14) . . ?
K4 B4 K3 75.66(13) . 1_455 ?
F10 B4 K3 123.0(3) . 1_455 ?
F10 B4 K3 45.3(3) . . ?
F10 B4 K4 51.1(2) . . ?
F10 B4 C48 111.1(5) . . ?
F11 B4 K3 43.7(2) . 1_455 ?
F11 B4 K3 132.5(3) . . ?
F11 B4 K4 56.8(2) . . ?
F11 B4 F10 105.1(3) . . ?
F11 B4 C48 113.5(6) . . ?
F12 B4 K3 64.7(4) . . ?
F12 B4 K3 63.0(3) . 1_455 ?
F12 B4 K4 102.8(2) . . ?
F12 B4 F10 106.4(5) . . ?
F12 B4 F11 106.0(5) . . ?
F12 B4 C48 114.0(4) . . ?
C48 B4 K3 112.4(5) . . ?
C48 B4 K3 124.5(5) . 1_455 ?
C48 B4 K4 142.9(3) . . ?
C14A O1A K1 121.1(11) . . ?
C14A O1A C17A 111.3(10) . . ?
C17A O1A K1 116.1(10) . . ?
C28A O2A K3 134(2) . . ?
C28A O2A C31A 105.8(16) . . ?
C31A O2A K3 108.6(17) . . ?
C3A C2A P1 119.5(8) . . ?
C7A C2A P1 127.1(7) . . ?
C7A C2A C3A 113.5(8) . . ?
C2A C3A H3A 118.3 . . ?
C4A C3A C2A 123.3(11) . . ?
C4A C3A H3A 118.3 . . ?
C3A C4A H4A 119.9 . . ?
C3A C4A C5A 120.3(15) . . ?
C5A C4A H4A 119.9 . . ?
C4A C5A H5A 120.5 . . ?
C6A C5A C4A 119.1(12) . . ?
C6A C5A H5A 120.5 . . ?
C5A C6A H6A 120.1 . . ?
C5A C6A C7A 119.8(9) . . ?
C7A C6A H6A 120.1 . . ?
C2A C7A H7A 118.0 . . ?
C6A C7A C2A 124.0(8) . . ?
C6A C7A H7A 118.0 . . ?
C9A C8A P1 119.3(10) . . ?
C13A C8A P1 123.3(10) . . ?
C13A C8A C9A 117.2(9) . . ?
C8A C9A H9A 119.5 . . ?
C10A C9A C8A 121.0(12) . . ?
C10A C9A H9A 119.5 . . ?
C9A C10A H10A 120.0 . . ?
C11A C10A C9A 120.0(11) . . ?
C11A C10A H10A 120.0 . . ?
C10A C11A H11A 120.6 . . ?
C12A C11A C10A 118.7(10) . . ?
C12A C11A H11A 120.6 . . ?
C11A C12A H12A 119.4 . . ?
C11A C12A C13A 121.1(11) . . ?
C13A C12A H12A 119.4 . . ?
C8A C13A C12A 121.7(11) . . ?
C8A C13A H13A 119.1 . . ?
C12A C13A H13A 119.1 . . ?
O1A C14A H14A 110.2 . . ?
O1A C14A H14B 110.2 . . ?
O1A C14A C15A 107.7(12) . . ?
H14A C14A H14B 108.5 . . ?
C15A C14A H14A 110.2 . . ?
C15A C14A H14B 110.2 . . ?
C14A C15A H15A 111.1 . . ?
C14A C15A H15B 111.1 . . ?
C14A C15A C16A 103.2(12) . . ?
H15A C15A H15B 109.1 . . ?
C16A C15A H15A 111.1 . . ?
C16A C15A H15B 111.1 . . ?
C15A C16A H16A 111.7 . . ?
C15A C16A H16B 111.7 . . ?
H16A C16A H16B 109.4 . . ?
C17A C16A C15A 100.5(10) . . ?
C17A C16A H16A 111.7 . . ?
C17A C16A H16B 111.7 . . ?
K1 C17A H17A 121.6 . . ?
K1 C17A H17B 68.3 . . ?
O1A C17A K1 42.7(7) . . ?
O1A C17A C16A 105.1(11) . . ?
O1A C17A H17A 110.7 . . ?
O1A C17A H17B 110.7 . . ?
C16A C17A K1 125.0(10) . . ?
C16A C17A H17A 110.7 . . ?
C16A C17A H17B 110.7 . . ?
H17A C17A H17B 108.8 . . ?
C19A C18A P3 122.3(8) . . ?
C19A C18A C23A 123.7(10) . . ?
C23A C18A P3 114.0(9) . . ?
C18A C19A H19A 120.5 . . ?
C18A C19A C20A 119.0(11) . . ?
C20A C19A H19A 120.5 . . ?
C19A C20A H20A 118.1 . . ?
C21A C20A C19A 123.9(14) . . ?
C21A C20A H20A 118.1 . . ?
C20A C21A H21A 122.1 . . ?
C20A C21A C22A 115.9(13) . . ?
C22A C21A H21A 122.1 . . ?
C21A C22A H22A 119.0 . . ?
C23A C22A C21A 122.1(11) . . ?
C23A C22A H22A 119.0 . . ?
C18A C23A C22A 115.1(12) . . ?
C18A C23A H23A 122.5 . . ?
C22A C23A H23A 122.5 . . ?
C37 C24A H24A 121.1 . . ?
C25A C24A C37 117.9(10) . . ?
C25A C24A H24A 121.1 . . ?
C40 C25A H25A 121.0 . . ?
C24A C25A C40 118.0(10) . . ?
C24A C25A H25A 121.0 . . ?
C40 C26A H26A 119.5 . . ?
C40 C26A C27A 121.0(14) . . ?
C27A C26A H26A 119.5 . . ?
C37 C27A C26A 123.9(14) . . ?
C37 C27A H27A 118.1 . . ?
C26A C27A H27A 118.1 . . ?
O2A C28A H28A 110.3 . . ?
O2A C28A H28B 110.3 . . ?
H28A C28A H28B 108.5 . . ?
C29A C28A O2A 107.2(18) . . ?
C29A C28A H28A 110.3 . . ?
C29A C28A H28B 110.3 . . ?
C28A C29A H29A 110.8 . . ?
C28A C29A H29B 110.8 . . ?
H29A C29A H29B 108.9 . . ?
C30A C29A C28A 105(2) . . ?
C30A C29A H29A 110.8 . . ?
C30A C29A H29B 110.8 . . ?
C29A C30A H30C 111.4 . . ?
C29A C30A H30D 111.4 . . ?
C29A C30A C31A 102(2) . . ?
H30C C30A H30D 109.3 . . ?
C31A C30A H30C 111.4 . . ?
C31A C30A H30D 111.4 . . ?
K3 C31A H31A 133.9 . . ?
K3 C31A H31B 64.5 . . ?
O2A C31A K3 47.9(12) . . ?
O2A C31A C30A 97.6(19) . . ?
O2A C31A H31A 112.3 . . ?
O2A C31A H31B 112.3 . . ?
C30A C31A K3 111.6(19) . . ?
C30A C31A H31A 112.3 . . ?
C30A C31A H31B 112.3 . . ?
H31A C31A H31B 109.8 . . ?
C14 O1 K1 128.1(8) . . ?
C17 O1 K1 123.4(9) . . ?
C17 O1 C14 106.1(8) . . ?
C44 O2 K3 116.9(6) . . ?
C44 O2 C47 109.3(5) . . ?
C47 O2 K3 133.4(6) . . ?
C3 C2 P1 113.3(9) . . ?
C7 C2 P1 122.7(9) . . ?
C7 C2 C3 123.9(10) . . ?
C2 C3 H3 121.0 . . ?
C4 C3 C2 118.0(12) . . ?
C4 C3 H3 121.0 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.9(12) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.5(13) . . ?
C6 C5 H5 120.3 . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.5(13) . . ?
C7 C6 H6 120.2 . . ?
C2 C7 C6 118.1(10) . . ?
C2 C7 H7 120.9 . . ?
C6 C7 H7 120.9 . . ?
C9 C8 P1 120.0(10) . . ?
C9 C8 C13 117.7(9) . . ?
C13 C8 P1 122.1(11) . . ?
C8 C9 H9 118.1 . . ?
C8 C9 C10 123.7(11) . . ?
C10 C9 H9 118.1 . . ?
C9 C10 H10 120.7 . . ?
C9 C10 C11 118.5(11) . . ?
C11 C10 H10 120.7 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.1(9) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.5(11) . . ?
C13 C12 H12 119.7 . . ?
C8 C13 H13 120.4 . . ?
C12 C13 C8 119.3(11) . . ?
C12 C13 H13 120.4 . . ?
O1 C14 H14C 110.5 . . ?
O1 C14 H14D 110.5 . . ?
O1 C14 C15 106.2(9) . . ?
H14C C14 H14D 108.7 . . ?
C15 C14 H14C 110.5 . . ?
C15 C14 H14D 110.5 . . ?
C14 C15 H15C 110.9 . . ?
C14 C15 H15D 110.9 . . ?
C14 C15 C16 104.1(9) . . ?
H15C C15 H15D 108.9 . . ?
C16 C15 H15C 110.9 . . ?
C16 C15 H15D 110.9 . . ?
C15 C16 H16C 111.2 . . ?
C15 C16 H16D 111.2 . . ?
H16C C16 H16D 109.1 . . ?
C17 C16 C15 102.9(10) . . ?
C17 C16 H16C 111.2 . . ?
C17 C16 H16D 111.2 . . ?
O1 C17 H17C 108.8 . . ?
O1 C17 H17D 108.8 . . ?
C16 C17 O1 113.6(11) . . ?
C16 C17 H17C 108.8 . . ?
C16 C17 H17D 108.8 . . ?
H17C C17 H17D 107.7 . . ?
C32 C31 P3 117.6(5) . . ?
C32 C31 C36 115.9(6) . . ?
C36 C31 P3 126.5(5) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.6(10) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 119.2 . . ?
C34 C33 C32 121.5(14) . . ?
C34 C33 H33 119.2 . . ?
C33 C34 H34 120.4 . . ?
C35 C34 C33 119.2(12) . . ?
C35 C34 H34 120.4 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(10) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 H36 118.9 . . ?
C35 C36 C31 122.3(8) . . ?
C35 C36 H36 118.9 . . ?
C37 C38 H38 119.5 . . ?
C37 C38 C39 121.1(12) . . ?
C39 C38 H38 119.5 . . ?
C40 C39 C38 121.6(13) . . ?
C40 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
C40 C41 H41 119.5 . . ?
C42 C41 C40 120.9(15) . . ?
C42 C41 H41 119.5 . . ?
C37 C42 C41 120.2(16) . . ?
C37 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
K3 C44 H44A 80.7 . . ?
K3 C44 H44B 96.4 . . ?
O2 C44 K3 42.2(4) . . ?
O2 C44 H44A 111.3 . . ?
O2 C44 H44B 111.3 . . ?
O2 C44 C45 102.4(8) . . ?
H44A C44 H44B 109.2 . . ?
C45 C44 K3 142.6(7) . . ?
C45 C44 H44A 111.3 . . ?
C45 C44 H44B 111.3 . . ?
C44 C45 H45A 110.9 . . ?
C44 C45 H45B 110.9 . . ?
H45A C45 H45B 108.9 . . ?
C46 C45 C44 104.4(8) . . ?
C46 C45 H45A 110.9 . . ?
C46 C45 H45B 110.9 . . ?
C45 C46 H46A 110.7 . . ?
C45 C46 H46B 110.7 . . ?
C45 C46 C47 105.3(8) . . ?
H46A C46 H46B 108.8 . . ?
C47 C46 H46A 110.7 . . ?
C47 C46 H46B 110.7 . . ?
O2 C47 C46 106.3(7) . . ?
O2 C47 H47A 110.5 . . ?
O2 C47 H47B 110.5 . . ?
C46 C47 H47A 110.5 . . ?
C46 C47 H47B 110.5 . . ?
H47A C47 H47B 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1 F1 B1 K2 117.9(6) 1_655 . . 1_655 ?
K1 F1 B1 K4 134.1(4) 1_655 . . 1_755 ?
K1 F1 B1 K4 -132.1(7) 1_655 . . 1_855 ?
K1 F1 B1 F2 -166.5(4) 1_655 . . . ?
K1 F1 B1 F3 81.4(7) 1_655 . . . ?
K1 F1 B1 C1 -42.6(9) 1_655 . . . ?
K1 F3 B1 K2 -108.2(6) . . . 1_655 ?
K1 F3 B1 K4 140.9(7) . . . 1_755 ?
K1 F3 B1 K4 -131.4(4) . . . 1_855 ?
K1 F3 B1 F1 -71.9(7) . . . . ?
K1 F3 B1 F2 176.2(4) . . . . ?
K1 F3 B1 C1 51.6(9) . . . . ?
K1 F4 B2 K1 -88.3(4) . . . 1_455 ?
K1 F4 B2 K2 -118.5(3) . . . . ?
K1 F4 B2 F5 -136.9(3) . . . . ?
K1 F4 B2 F6 -23.9(5) . . . . ?
K1 F4 B2 C30 101.6(4) . . . . ?
K1 F5 B2 K1 84.9(5) 1_455 . . . ?
K1 F5 B2 K2 103.54(16) 1_455 . . . ?
K1 F5 B2 F4 121.1(3) 1_455 . . . ?
K1 F5 B2 F6 7.7(5) 1_455 . . . ?
K1 F5 B2 C30 -118.8(5) 1_455 . . . ?
K1 F6 B2 K1 134.72(9) . . . 1_455 ?
K1 F6 B2 K1 -134.72(9) 1_455 . . . ?
K1 F6 B2 K2 70.4(2) . . . . ?
K1 F6 B2 K2 -64.3(3) 1_455 . . . ?
K1 F6 B2 F4 -118.3(4) 1_455 . . . ?
K1 F6 B2 F4 16.5(4) . . . . ?
K1 F6 B2 F5 -6.6(4) 1_455 . . . ?
K1 F6 B2 F5 128.1(4) . . . . ?
K1 F6 B2 C30 -106.6(6) . . . . ?
K1 F6 B2 C30 118.7(6) 1_455 . . . ?
K1 F9 B3 K2 -93.1(7) 1_455 . . . ?
K1 F9 B3 K2 86.8(7) 1_455 . . 1_455 ?
K1 F9 B3 K4 -1.7(8) 1_455 . . 1_655 ?
K1 F9 B3 F7 -59.0(10) 1_455 . . . ?
K1 F9 B3 F8 53.0(9) 1_455 . . . ?
K1 F9 B3 C43 177.2(4) 1_455 . . . ?
K1 O1A C14A C15A 147.1(15) . . . . ?
K1 O1A C17A C16A -125.8(10) . . . . ?
K1 O1 C14 C15 135.2(10) . . . . ?
K1 O1 C17 C16 -143.1(15) . . . . ?
K2 P3 C37 C24A 56.8(9) 1_455 . . . ?
K2 P3 C37 C27A -121.9(11) 1_455 . . . ?
K2 P3 C37 C38 14.4(9) 1_455 . . . ?
K2 P3 C37 C42 -150.1(10) 1_455 . . . ?
K2 P3 C43 B3 -15.9(4) 1_455 . . . ?
K2 P3 C18A C19A 128.9(3) 1_455 . . . ?
K2 P3 C18A C23A -50.9(3) 1_455 . . . ?
K2 F1 B1 K4 16.2(6) 1_655 . . 1_755 ?
K2 F1 B1 K4 109.94(12) 1_655 . . 1_855 ?
K2 F1 B1 F2 75.5(4) 1_655 . . . ?
K2 F1 B1 F3 -36.5(3) 1_655 . . . ?
K2 F1 B1 C1 -160.5(4) 1_655 . . . ?
K2 F3 B1 K4 -110.93(14) 1_655 . . 1_755 ?
K2 F3 B1 K4 -23.2(6) 1_655 . . 1_855 ?
K2 F3 B1 F1 36.3(3) 1_655 . . . ?
K2 F3 B1 F2 -75.6(4) 1_655 . . . ?
K2 F3 B1 C1 159.7(4) 1_655 . . . ?
K2 F4 B2 K1 118.5(3) . . . . ?
K2 F4 B2 K1 30.2(4) . . . 1_455 ?
K2 F4 B2 F5 -18.4(4) . . . . ?
K2 F4 B2 F6 94.6(4) . . . . ?
K2 F4 B2 C30 -139.9(4) . . . . ?
K2 F5 B2 K1 -103.54(16) . . . 1_455 ?
K2 F5 B2 K1 -18.7(5) . . . . ?
K2 F5 B2 F4 17.6(4) . . . . ?
K2 F5 B2 F6 -95.8(4) . . . . ?
K2 F5 B2 C30 137.7(5) . . . . ?
K2 F7 B3 K2 -93.3(6) . . . 1_455 ?
K2 F7 B3 K4 -110.97(13) . . . 1_655 ?
K2 F7 B3 F8 -144.7(3) . . . . ?
K2 F7 B3 F9 -33.4(4) . . . . ?
K2 F7 B3 C43 91.8(4) . . . . ?
K2 F8 B3 K2 89.7(6) 1_455 . . . ?
K2 F8 B3 K4 112.45(15) 1_455 . . 1_655 ?
K2 F8 B3 F7 147.3(3) 1_455 . . . ?
K2 F8 B3 F9 36.3(4) 1_455 . . . ?
K2 F8 B3 C43 -89.3(4) 1_455 . . . ?
K2 F9 B3 K2 -179.85(15) 1_455 . . . ?
K2 F9 B3 K2 179.85(15) . . . 1_455 ?
K2 F9 B3 K4 -88.43(15) 1_455 . . 1_655 ?
K2 F9 B3 K4 91.42(16) . . . 1_655 ?
K2 F9 B3 F7 -145.8(4) 1_455 . . . ?
K2 F9 B3 F7 34.1(4) . . . . ?
K2 F9 B3 F8 -33.8(4) 1_455 . . . ?
K2 F9 B3 F8 146.0(4) . . . . ?
K2 F9 B3 C43 -89.8(6) . . . . ?
K2 F9 B3 C43 90.4(6) 1_455 . . . ?
K3 F2 B1 K2 -0.9(8) 1_755 . . 1_655 ?
K3 F2 B1 K4 -92.6(7) 1_755 . . 1_855 ?
K3 F2 B1 K4 89.2(7) 1_755 . . 1_755 ?
K3 F2 B1 F1 -57.2(10) 1_755 . . . ?
K3 F2 B1 F3 56.0(10) 1_755 . . . ?
K3 F2 B1 C1 -180.0(5) 1_755 . . . ?
K3 F7 B3 K2 135.5(4) 1_655 . . 1_455 ?
K3 F7 B3 K2 -131.3(7) 1_655 . . . ?
K3 F7 B3 K4 117.8(6) 1_655 . . 1_655 ?
K3 F7 B3 F8 84.0(7) 1_655 . . . ?
K3 F7 B3 F9 -164.7(4) 1_655 . . . ?
K3 F7 B3 C43 -39.5(9) 1_655 . . . ?
K3 F8 B3 K2 134.2(6) . . . 1_455 ?
K3 F8 B3 K2 -136.0(4) . . . . ?
K3 F8 B3 K4 -113.3(6) . . . 1_655 ?
K3 F8 B3 F7 -78.5(6) . . . . ?
K3 F8 B3 F9 170.5(3) . . . . ?
K3 F8 B3 C43 45.0(8) . . . . ?
K3 F10 B4 K3 -91.7(4) . . . 1_455 ?
K3 F10 B4 K4 -117.0(2) . . . . ?
K3 F10 B4 F11 -135.8(3) . . . . ?
K3 F10 B4 F12 -23.6(5) . . . . ?
K3 F10 B4 C48 101.0(4) . . . . ?
K3 F11 B4 K3 80.0(5) 1_455 . . . ?
K3 F11 B4 K4 104.9(2) 1_455 . . . ?
K3 F11 B4 F10 122.3(3) 1_455 . . . ?
K3 F11 B4 F12 9.8(5) 1_455 . . . ?
K3 F11 B4 C48 -116.1(4) 1_455 . . . ?
K3 F12 B4 K3 -137.50(8) 1_455 . . . ?
K3 F12 B4 K3 137.50(8) . . . 1_455 ?
K3 F12 B4 K4 71.1(3) . . . . ?
K3 F12 B4 K4 -66.4(3) 1_455 . . . ?
K3 F12 B4 F10 -119.1(4) 1_455 . . . ?
K3 F12 B4 F10 18.4(4) . . . . ?
K3 F12 B4 F11 129.9(4) . . . . ?
K3 F12 B4 F11 -7.6(4) 1_455 . . . ?
K3 F12 B4 C48 118.0(6) 1_455 . . . ?
K3 F12 B4 C48 -104.5(6) . . . . ?
K3 O2A C28A C29A 122(3) . . . . ?
K3 O2A C31A C30A -112(2) . . . . ?
K3 O2 C44 C45 165.6(9) . . . . ?
K3 O2 C47 C46 174.9(8) . . . . ?
K3 C44 C45 C46 43(2) . . . . ?
K4 P1 C1 B1 -14.7(5) 1_755 . . . ?
K4 P1 C8A C9A -125.1(15) 1_755 . . . ?
K4 P1 C8A C13A 50(3) 1_755 . . . ?
K4 P1 C2 C3 -50.1(8) 1_755 . . . ?
K4 P1 C2 C7 133.3(9) 1_755 . . . ?
K4 P1 C8 C9 35(2) 1_755 . . . ?
K4 P1 C8 C13 -149.7(11) 1_755 . . . ?
K4 F1 B1 K2 -109.94(12) 1_855 . . 1_655 ?
K4 F1 B1 K4 -93.7(6) 1_855 . . 1_755 ?
K4 F1 B1 F2 -34.4(4) 1_855 . . . ?
K4 F1 B1 F3 -146.5(3) 1_855 . . . ?
K4 F1 B1 C1 89.5(4) 1_855 . . . ?
K4 F2 B1 K2 -90.03(15) 1_755 . . 1_655 ?
K4 F2 B1 K2 91.72(16) 1_855 . . 1_655 ?
K4 F2 B1 K4 178.24(15) 1_755 . . 1_855 ?
K4 F2 B1 K4 -178.24(15) 1_855 . . 1_755 ?
K4 F2 B1 F1 -146.3(4) 1_755 . . . ?
K4 F2 B1 F1 35.4(4) 1_855 . . . ?
K4 F2 B1 F3 -33.2(4) 1_755 . . . ?
K4 F2 B1 F3 148.6(4) 1_855 . . . ?
K4 F2 B1 C1 -87.4(6) 1_855 . . . ?
K4 F2 B1 C1 90.9(6) 1_755 . . . ?
K4 F3 B1 K2 110.93(14) 1_755 . . 1_655 ?
K4 F3 B1 K4 87.7(6) 1_755 . . 1_855 ?
K4 F3 B1 F1 147.2(3) 1_755 . . . ?
K4 F3 B1 F2 35.3(4) 1_755 . . . ?
K4 F3 B1 C1 -89.3(4) 1_755 . . . ?
K4 F7 B3 K2 17.7(6) 1_655 . . 1_455 ?
K4 F7 B3 K2 110.97(13) 1_655 . . . ?
K4 F7 B3 F8 -33.8(3) 1_655 . . . ?
K4 F7 B3 F9 77.5(4) 1_655 . . . ?
K4 F7 B3 C43 -157.3(4) 1_655 . . . ?
K4 F8 B3 K2 -112.45(15) 1_655 . . 1_455 ?
K4 F8 B3 K2 -22.7(6) 1_655 . . . ?
K4 F8 B3 F7 34.8(3) 1_655 . . . ?
K4 F8 B3 F9 -76.2(4) 1_655 . . . ?
K4 F8 B3 C43 158.3(4) 1_655 . . . ?
K4 F10 B4 K3 117.0(2) . . . . ?
K4 F10 B4 K3 25.3(4) . . . 1_455 ?
K4 F10 B4 F11 -18.8(4) . . . . ?
K4 F10 B4 F12 93.4(4) . . . . ?
K4 F10 B4 C48 -142.0(4) . . . . ?
K4 F11 B4 K3 -24.8(4) . . . . ?
K4 F11 B4 K3 -104.9(2) . . . 1_455 ?
K4 F11 B4 F10 17.4(4) . . . . ?
K4 F11 B4 F12 -95.0(4) . . . . ?
K4 F11 B4 C48 139.0(4) . . . . ?
P1 C1 B1 K2 135.3(14) . . . 1_655 ?
P1 C1 B1 K4 15.3(4) . . . 1_755 ?
P1 C1 B1 K4 -105.8(4) . . . 1_855 ?
P1 C1 B1 F1 -166.6(4) . . . . ?
P1 C1 B1 F2 -47.5(8) . . . . ?
P1 C1 B1 F3 72.6(5) . . . . ?
P1 C2A C3A C4A -180.0(11) . . . . ?
P1 C2A C7A C6A -177.9(9) . . . . ?
P1 C8A C9A C10A 170.9(14) . . . . ?
P1 C8A C13A C12A -173.5(15) . . . . ?
P1 C2 C3 C4 -178.1(8) . . . . ?
P1 C2 C7 C6 178.9(8) . . . . ?
P1 C8 C9 C10 175.0(10) . . . . ?
P1 C8 C13 C12 -175.8(10) . . . . ?
P2 C18 C19 C20 179.3(4) . . . . ?
P2 C18 C23 C22 179.3(4) . . . . ?
P2 C24 C25 C26 -178.5(4) . . . . ?
P2 C24 C29 C28 178.9(4) . . . . ?
P2 C30 B2 K1 133.8(3) . . . 1_455 ?
P2 C30 B2 K1 -12.4(5) . . . . ?
P2 C30 B2 K2 -110.7(6) . . . . ?
P2 C30 B2 F4 -56.5(5) . . . . ?
P2 C30 B2 F5 -173.2(4) . . . . ?
P2 C30 B2 F6 64.7(7) . . . . ?
P3 C37 C24A C25A -175.6(9) . . . . ?
P3 C37 C27A C26A 173.7(11) . . . . ?
P3 C37 C38 C39 -177.8(8) . . . . ?
P3 C37 C42 C41 176.9(10) . . . . ?
P3 C43 B3 K2 -105.6(4) . . . . ?
P3 C43 B3 K2 16.7(4) . . . 1_455 ?
P3 C43 B3 K4 130.3(12) . . . 1_655 ?
P3 C43 B3 F7 -166.3(4) . . . . ?
P3 C43 B3 F8 73.8(5) . . . . ?
P3 C43 B3 F9 -46.5(8) . . . . ?
P3 C18A C19A C20A -179.8(5) . . . . ?
P3 C18A C23A C22A 179.8(5) . . . . ?
P3 C31 C32 C33 -179.8(5) . . . . ?
P3 C31 C36 C35 179.8(5) . . . . ?
P4 C48 B4 K3 -8.1(4) . . . . ?
P4 C48 B4 K3 135.8(4) . . . 1_455 ?
P4 C48 B4 K4 -109.8(7) . . . . ?
P4 C48 B4 F10 -57.1(5) . . . . ?
P4 C48 B4 F11 -175.3(4) . . . . ?
P4 C48 B4 F12 63.1(7) . . . . ?
P4 C49 C50 C51 178.3(4) . . . . ?
P4 C49 C54 C53 -178.7(5) . . . . ?
P4 C55 C56 C57 -178.2(4) . . . . ?
P4 C55 C60 C59 179.1(4) . . . . ?
C1 P1 C8A C9A 5(2) . . . . ?
C1 P1 C8A C13A -179.6(19) . . . . ?
C1 P1 C2 C3 -145.5(8) . . . . ?
C1 P1 C2 C7 38.0(10) . . . . ?
C1 P1 C8 C9 147.9(14) . . . . ?
C1 P1 C8 C13 -36.4(17) . . . . ?
C18 P2 C24 C25 131.4(5) . . . . ?
C18 P2 C24 C29 -48.3(5) . . . . ?
C18 P2 C30 B2 -91.1(4) . . . . ?
C18 C19 C20 C21 2.5(8) . . . . ?
C19 C18 C23 C22 1.3(8) . . . . ?
C19 C20 C21 C22 -1.2(8) . . . . ?
C20 C21 C22 C23 0.0(8) . . . . ?
C21 C22 C23 C18 -0.1(8) . . . . ?
C23 C18 C19 C20 -2.5(7) . . . . ?
C24 P2 C18 C19 -63.5(4) . . . . ?
C24 P2 C18 C23 118.4(5) . . . . ?
C24 P2 C30 B2 166.7(4) . . . . ?
C24 C25 C26 C27 -1.1(8) . . . . ?
C25 C24 C29 C28 -0.9(7) . . . . ?
C25 C26 C27 C28 0.4(8) . . . . ?
C26 C27 C28 C29 -0.1(8) . . . . ?
C27 C28 C29 C24 0.3(8) . . . . ?
C29 C24 C25 C26 1.3(8) . . . . ?
C30 P2 C18 C19 -168.5(4) . . . . ?
C30 P2 C18 C23 13.5(5) . . . . ?
C30 P2 C24 C25 -121.9(4) . . . . ?
C30 P2 C24 C29 58.3(4) . . . . ?
C37 P3 C43 B3 -169.3(4) . . . . ?
C37 P3 C18A C19A -74.8(5) . . . . ?
C37 P3 C18A C23A 105.5(4) . . . . ?
C37 C24A C25A C40 1.9(17) . . . . ?
C37 C38 C39 C40 0.0(18) . . . . ?
C40 C26A C27A C37 1(2) . . . . ?
C40 C41 C42 C37 -1(2) . . . . ?
C43 P3 C37 C24A 177.8(8) . . . . ?
C43 P3 C37 C27A -0.8(12) . . . . ?
C43 P3 C37 C38 135.4(8) . . . . ?
C43 P3 C37 C42 -29.0(11) . . . . ?
C43 P3 C18A C19A 34.4(4) . . . . ?
C43 P3 C18A C23A -145.4(3) . . . . ?
C48 P4 C49 C50 13.8(5) . . . . ?
C48 P4 C49 C54 -167.2(4) . . . . ?
C48 P4 C55 C56 -124.6(4) . . . . ?
C48 P4 C55 C60 56.8(5) . . . . ?
C49 P4 C48 B4 -93.1(4) . . . . ?
C49 P4 C55 C56 127.9(5) . . . . ?
C49 P4 C55 C60 -50.8(5) . . . . ?
C49 C50 C51 C52 1.1(9) . . . . ?
C50 C49 C54 C53 0.4(8) . . . . ?
C50 C51 C52 C53 -1.2(10) . . . . ?
C51 C52 C53 C54 0.8(9) . . . . ?
C52 C53 C54 C49 -0.4(9) . . . . ?
C54 C49 C50 C51 -0.7(8) . . . . ?
C55 P4 C48 B4 165.8(4) . . . . ?
C55 P4 C49 C50 117.8(5) . . . . ?
C55 P4 C49 C54 -63.2(5) . . . . ?
C55 C56 C57 C58 -1.3(8) . . . . ?
C56 C55 C60 C59 0.4(8) . . . . ?
C56 C57 C58 C59 1.2(8) . . . . ?
C57 C58 C59 C60 -0.3(8) . . . . ?
C58 C59 C60 C55 -0.5(8) . . . . ?
C60 C55 C56 C57 0.5(8) . . . . ?
O1A C14A C15A C16A -24(2) . . . . ?
O2A C28A C29A C30A -17(5) . . . . ?
C2A P1 C1 B1 93.1(6) . . . . ?
C2A P1 C8A C9A 111(2) . . . . ?
C2A P1 C8A C13A -74(2) . . . . ?
C2A C3A C4A C5A -2(2) . . . . ?
C3A C2A C7A C6A 1.4(17) . . . . ?
C3A C4A C5A C6A 1(2) . . . . ?
C4A C5A C6A C7A 1(2) . . . . ?
C5A C6A C7A C2A -2.3(17) . . . . ?
C7A C2A C3A C4A 0.7(19) . . . . ?
C8A P1 C1 B1 -168.0(11) . . . . ?
C8A C9A C10A C11A 5(3) . . . . ?
C9A C8A C13A C12A 2(3) . . . . ?
C9A C10A C11A C12A -3(2) . . . . ?
C10A C11A C12A C13A 1(2) . . . . ?
C11A C12A C13A C8A 0(3) . . . . ?
C13A C8A C9A C10A -4(3) . . . . ?
C14A O1A C17A K1 144(2) . . . . ?
C14A O1A C17A C16A 18.1(19) . . . . ?
C14A C15A C16A C17A 34.0(18) . . . . ?
C15A C16A C17A K1 -73.0(13) . . . . ?
C15A C16A C17A O1A -30.9(16) . . . . ?
C17A O1A C14A C15A 5(2) . . . . ?
C18A P3 C37 C24A -73.1(9) . . . . ?
C18A P3 C37 C27A 108.3(12) . . . . ?
C18A P3 C43 B3 78.1(5) . . . . ?
C18A C19A C20A C21A 3.9(10) . . . . ?
C19A C18A C23A C22A 0.00(7) . . . . ?
C19A C20A C21A C22A -6.9(17) . . . . ?
C20A C21A C22A C23A 6.7(17) . . . . ?
C21A C22A C23A C18A -3.3(9) . . . . ?
C23A C18A C19A C20A 0.00(3) . . . . ?
C24A C37 C27A C26A -5(2) . . . . ?
C25A C40 C26A C27A 4(2) . . . . ?
C26A C40 C25A C24A -5.6(19) . . . . ?
C27A C37 C24A C25A 3.1(17) . . . . ?
C28A O2A C31A K3 149(3) . . . . ?
C28A O2A C31A C30A 37(3) . . . . ?
C28A C29A C30A C31A 40(4) . . . . ?
C29A C30A C31A K3 -95(3) . . . . ?
C29A C30A C31A O2A -47(3) . . . . ?
C31A O2A C28A C29A -15(4) . . . . ?
O1 C14 C15 C16 23.9(17) . . . . ?
O2 C44 C45 C46 27.1(16) . . . . ?
C2 P1 C1 B1 79.8(6) . . . . ?
C2 P1 C8 C9 -105.1(16) . . . . ?
C2 P1 C8 C13 70.6(17) . . . . ?
C2 C3 C4 C5 0.5(17) . . . . ?
C3 C2 C7 C6 2.7(16) . . . . ?
C3 C4 C5 C6 -1(2) . . . . ?
C4 C5 C6 C7 2(2) . . . . ?
C5 C6 C7 C2 -2.7(15) . . . . ?
C7 C2 C3 C4 -1.6(16) . . . . ?
C8 P1 C1 B1 -164.3(8) . . . . ?
C8 P1 C2 C3 109.0(9) . . . . ?
C8 P1 C2 C7 -67.5(12) . . . . ?
C8 C9 C10 C11 2.3(18) . . . . ?
C9 C8 C13 C12 0(2) . . . . ?
C9 C10 C11 C12 -2.9(17) . . . . ?
C10 C11 C12 C13 2.1(18) . . . . ?
C11 C12 C13 C8 -1(2) . . . . ?
C13 C8 C9 C10 -1(2) . . . . ?
C14 O1 C17 C16 20(2) . . . . ?
C14 C15 C16 C17 -12(2) . . . . ?
C15 C16 C17 O1 -5(2) . . . . ?
C17 O1 C14 C15 -27.1(18) . . . . ?
C31 P3 C37 C38 -119.4(8) . . . . ?
C31 P3 C37 C42 76.2(11) . . . . ?
C31 P3 C43 B3 91.6(5) . . . . ?
C31 C32 C33 C34 -3.6(9) . . . . ?
C32 C31 C36 C35 0.01(5) . . . . ?
C32 C33 C34 C35 7.1(18) . . . . ?
C33 C34 C35 C36 -7.0(18) . . . . ?
C34 C35 C36 C31 3.6(9) . . . . ?
C36 C31 C32 C33 0.00(3) . . . . ?
C38 C37 C42 C41 12(2) . . . . ?
C39 C40 C41 C42 -11.2(19) . . . . ?
C41 C40 C39 C38 11.5(17) . . . . ?
C42 C37 C38 C39 -12.2(16) . . . . ?
C44 O2 C47 C46 -13.1(14) . . . . ?
C44 C45 C46 C47 -35.6(15) . . . . ?
C45 C46 C47 O2 31.2(14) . . . . ?
C47 O2 C44 K3 -173.5(14) . . . . ?
C47 O2 C44 C45 -8.0(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5192(13)
2 0.4808(13)

