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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_save4_b
_database_code_depnum_ccdc_archive 'CCDC 1959746'
loop_
_audit_author_name
_audit_author_address
'Cory Windorff'
;Florida State University 
United States of America
;
_audit_update_record             
;
2019-10-16 deposited with the CCDC.	2020-02-05 downloaded from the CCDC.
;
_audit_creation_date             2019-05-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H99 Am Br3 O3 P3'
_chemical_formula_sum            'C54 H99 Am Br3 O3 P3'
_chemical_formula_weight         1371.97
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Am Am -7.8990 4.5130 '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           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   28.768(9)
_cell_length_b                   11.456(4)
_cell_length_c                   18.185(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5993(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9657
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.822
_shelx_estimated_absorpt_T_min   0.556
_exptl_absorpt_coefficient_mu    3.398
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1084 before and 0.0837 after correction. The Ratio of minimum to maximum transmission is 0.6744. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2768
_exptl_crystal_preparation       'combining reagents isopropanol'
_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            70455
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.521
_diffrn_reflns_theta_min         2.217
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-III CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.938
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                9606
_reflns_number_total             12088
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.033
_refine_diff_density_min         -2.008
_refine_diff_density_rms         0.170
_refine_ls_abs_structure_details 
;
 Flack x determined using 3383 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.004(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         12088
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0026P)²+27.6607P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0858
_refine_special_details          
;Crystal was collected for 17 second frames for a caluclated scan 
consisting for 3 omega scans and 1 phi scan.
The detector was set at a distance of 42 mm.

Some of the frame were of low quality and were ommited from the integration.
Namely the first position (277 frames) and the end of the 4th position
(the first 175 of 255 frames were used). 

Refined as a 2-component twin using OLEX2 GUI.,Twin
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.970(17)
 0.030(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Ternary CH refined with riding coordinates:
 C1(H1), C7(H7), C13(H13), C19(H19), C25(H25), C31(H31), C37(H37), C43(H43),
 C49(H49)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B),
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C20(H20A,H20B),
  C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C26(H26A,
 H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B),
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B),
  C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,
 H42B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B),
 C48(H48A,H48B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B),
  C54(H54A,H54B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Am1 Am 0.62642(2) 0.58586(2) 0.47117(3) 0.02212(8) Uani 1 1 d . . . . .
Br1 Br 0.68392(4) 0.61273(10) 0.59985(7) 0.0350(3) Uani 1 1 d . . . . .
Br2 Br 0.56700(4) 0.59027(10) 0.34440(7) 0.0355(3) Uani 1 1 d . . . . .
Br3 Br 0.62707(4) 0.33170(7) 0.47225(14) 0.0392(2) Uani 1 1 d . . . . .
P1 P 0.52220(9) 0.5356(3) 0.59307(17) 0.0288(6) Uani 1 1 d . . . . .
P2 P 0.73394(9) 0.5449(2) 0.35318(16) 0.0259(6) Uani 1 1 d . . . . .
P3 P 0.61273(8) 0.9205(2) 0.4663(2) 0.0286(5) Uani 1 1 d . . . . .
O1 O 0.5616(2) 0.5836(6) 0.5464(4) 0.0276(16) Uani 1 1 d . . . . .
O2 O 0.6915(2) 0.5820(6) 0.3975(4) 0.0271(16) Uani 1 1 d . . . . .
O3 O 0.6228(2) 0.7905(5) 0.4648(7) 0.0295(15) Uani 1 1 d . . . . .
C1 C 0.7510(3) 0.3993(9) 0.3807(6) 0.028(2) Uani 1 1 d . . . . .
H1 H 0.723690 0.347861 0.370496 0.033 Uiso 1 1 calc R . . . .
C2 C 0.7922(3) 0.3465(9) 0.3379(6) 0.031(2) Uani 1 1 d . . . . .
H2A H 0.785400 0.348722 0.284526 0.037 Uiso 1 1 calc R . . . .
H2B H 0.820458 0.393824 0.346805 0.037 Uiso 1 1 calc R . . . .
C3 C 0.8012(4) 0.2205(10) 0.3614(7) 0.045(3) Uani 1 1 d . . . . .
H3A H 0.774519 0.171423 0.346528 0.054 Uiso 1 1 calc R . . . .
H3B H 0.829187 0.190962 0.335648 0.054 Uiso 1 1 calc R . . . .
C4 C 0.8084(4) 0.2099(10) 0.4436(7) 0.048(4) Uani 1 1 d . . . . .
H4A H 0.837824 0.248948 0.457261 0.058 Uiso 1 1 calc R . . . .
H4B H 0.811135 0.126347 0.456766 0.058 Uiso 1 1 calc R . . . .
C5 C 0.7685(4) 0.2642(9) 0.4871(6) 0.038(3) Uani 1 1 d . . . . .
H5A H 0.775883 0.261114 0.540220 0.045 Uiso 1 1 calc R . . . .
H5B H 0.739830 0.218256 0.478789 0.045 Uiso 1 1 calc R . . . .
C6 C 0.7600(3) 0.3910(8) 0.4645(9) 0.033(3) Uani 1 1 d . . . . .
H6A H 0.787453 0.438848 0.477477 0.040 Uiso 1 1 calc R . . . .
H6B H 0.732853 0.422102 0.491514 0.040 Uiso 1 1 calc R . . . .
C7 C 0.7827(3) 0.6460(9) 0.3718(5) 0.026(2) Uani 1 1 d . . . . .
H7 H 0.804641 0.602631 0.404614 0.032 Uiso 1 1 calc R . . . .
C8 C 0.8108(4) 0.6806(10) 0.3042(6) 0.031(3) Uani 1 1 d . . . . .
H8A H 0.789791 0.715931 0.267251 0.037 Uiso 1 1 calc R . . . .
H8B H 0.824927 0.610074 0.282211 0.037 Uiso 1 1 calc R . . . .
C9 C 0.8491(4) 0.7678(10) 0.3241(6) 0.035(3) Uani 1 1 d . . . . .
H9A H 0.873039 0.727437 0.353658 0.042 Uiso 1 1 calc R . . . .
H9B H 0.864011 0.795593 0.278245 0.042 Uiso 1 1 calc R . . . .
C10 C 0.8314(4) 0.8723(10) 0.3668(7) 0.041(3) Uani 1 1 d . . . . .
H10A H 0.857839 0.922594 0.381065 0.050 Uiso 1 1 calc R . . . .
H10B H 0.810174 0.918718 0.335439 0.050 Uiso 1 1 calc R . . . .
C11 C 0.8059(4) 0.8324(11) 0.4347(7) 0.046(3) Uani 1 1 d . . . . .
H11A H 0.793649 0.901344 0.461225 0.055 Uiso 1 1 calc R . . . .
H11B H 0.827902 0.791684 0.467821 0.055 Uiso 1 1 calc R . . . .
C12 C 0.7658(4) 0.7507(10) 0.4162(7) 0.044(3) Uani 1 1 d . . . . .
H12A H 0.742131 0.793679 0.387473 0.053 Uiso 1 1 calc R . . . .
H12B H 0.751110 0.723081 0.462185 0.053 Uiso 1 1 calc R . . . .
C13 C 0.7198(3) 0.5468(9) 0.2559(6) 0.030(2) Uani 1 1 d . . . . .
H13 H 0.749443 0.540907 0.227289 0.036 Uiso 1 1 calc R . . . .
C14 C 0.6878(4) 0.4419(9) 0.2338(6) 0.033(3) Uani 1 1 d . . . . .
H14A H 0.703987 0.367387 0.244064 0.039 Uiso 1 1 calc R . . . .
H14B H 0.658923 0.443893 0.263332 0.039 Uiso 1 1 calc R . . . .
C15 C 0.6757(4) 0.4491(11) 0.1517(6) 0.044(3) Uani 1 1 d . . . . .
H15A H 0.704361 0.437856 0.122337 0.053 Uiso 1 1 calc R . . . .
H15B H 0.653885 0.385385 0.139104 0.053 Uiso 1 1 calc R . . . .
C16 C 0.6538(4) 0.5659(12) 0.1316(7) 0.048(3) Uani 1 1 d . . . . .
H16A H 0.648320 0.568412 0.077830 0.058 Uiso 1 1 calc R . . . .
H16B H 0.623317 0.572963 0.156417 0.058 Uiso 1 1 calc R . . . .
C17 C 0.6844(4) 0.6687(12) 0.1536(7) 0.042(3) Uani 1 1 d . . . . .
H17A H 0.668005 0.742803 0.142941 0.051 Uiso 1 1 calc R . . . .
H17B H 0.713489 0.667390 0.124480 0.051 Uiso 1 1 calc R . . . .
C18 C 0.6959(4) 0.6620(10) 0.2355(6) 0.035(3) Uani 1 1 d . . . . .
H18A H 0.666918 0.669885 0.264383 0.042 Uiso 1 1 calc R . . . .
H18B H 0.716566 0.727925 0.248775 0.042 Uiso 1 1 calc R . . . .
C19 C 0.6239(4) 0.9867(11) 0.3772(7) 0.037(3) Uani 1 1 d . . . . .
H19 H 0.599460 1.047951 0.370854 0.044 Uiso 1 1 calc R . . . .
C20 C 0.6153(4) 0.8968(10) 0.3156(6) 0.037(3) Uani 1 1 d . . . . .
H20A H 0.638850 0.834216 0.319395 0.045 Uiso 1 1 calc R . . . .
H20B H 0.584352 0.860758 0.323197 0.045 Uiso 1 1 calc R . . . .
C21 C 0.6171(5) 0.9478(12) 0.2395(7) 0.051(3) Uani 1 1 d . . . . .
H21A H 0.590218 1.000633 0.232365 0.061 Uiso 1 1 calc R . . . .
H21B H 0.614732 0.884154 0.202863 0.061 Uiso 1 1 calc R . . . .
C22 C 0.6624(5) 1.0160(13) 0.2269(8) 0.053(4) Uani 1 1 d . . . . .
H22A H 0.688620 0.960246 0.223744 0.063 Uiso 1 1 calc R . . . .
H22B H 0.660396 1.057962 0.179455 0.063 Uiso 1 1 calc R . . . .
C23 C 0.6721(4) 1.1035(11) 0.2880(7) 0.043(3) Uani 1 1 d . . . . .
H23A H 0.648976 1.167287 0.285336 0.052 Uiso 1 1 calc R . . . .
H23B H 0.703270 1.138099 0.280298 0.052 Uiso 1 1 calc R . . . .
C24 C 0.6703(4) 1.0486(10) 0.3643(6) 0.038(3) Uani 1 1 d . . . . .
H24A H 0.674556 1.110035 0.401947 0.046 Uiso 1 1 calc R . . . .
H24B H 0.695971 0.991713 0.369443 0.046 Uiso 1 1 calc R . . . .
C25 C 0.6469(4) 0.9885(9) 0.5394(7) 0.029(3) Uani 1 1 d . . . . .
H25 H 0.645513 1.075143 0.532857 0.035 Uiso 1 1 calc R . . . .
C26 C 0.6980(4) 0.9502(10) 0.5344(7) 0.036(3) Uani 1 1 d . . . . .
H26A H 0.699644 0.863902 0.536525 0.043 Uiso 1 1 calc R . . . .
H26B H 0.711005 0.975508 0.486659 0.043 Uiso 1 1 calc R . . . .
C27 C 0.7271(4) 1.0015(10) 0.5967(7) 0.043(3) Uani 1 1 d . . . . .
H27A H 0.759252 0.971147 0.593148 0.052 Uiso 1 1 calc R . . . .
H27B H 0.728404 1.087434 0.591214 0.052 Uiso 1 1 calc R . . . .
C28 C 0.7073(4) 0.9714(11) 0.6718(7) 0.046(3) Uani 1 1 d . . . . .
H28A H 0.725924 1.009999 0.710537 0.055 Uiso 1 1 calc R . . . .
H28B H 0.708998 0.886038 0.679646 0.055 Uiso 1 1 calc R . . . .
C29 C 0.6569(5) 1.0113(13) 0.6774(7) 0.048(3) Uani 1 1 d . . . . .
H29A H 0.655580 1.097536 0.675055 0.058 Uiso 1 1 calc R . . . .
H29B H 0.643918 0.986547 0.725387 0.058 Uiso 1 1 calc R . . . .
C30 C 0.6271(4) 0.9589(11) 0.6143(7) 0.039(3) Uani 1 1 d . . . . .
H30A H 0.625785 0.872962 0.619893 0.047 Uiso 1 1 calc R . . . .
H30B H 0.595008 0.989380 0.617868 0.047 Uiso 1 1 calc R . . . .
C31 C 0.5515(3) 0.9445(9) 0.4865(6) 0.033(3) Uani 1 1 d . . . . .
H31 H 0.545172 0.900425 0.532882 0.039 Uiso 1 1 calc R . . . .
C32 C 0.5186(4) 0.8927(10) 0.4286(7) 0.042(3) Uani 1 1 d . . . . .
H32A H 0.522923 0.934177 0.381390 0.051 Uiso 1 1 calc R . . . .
H32B H 0.526387 0.809457 0.420806 0.051 Uiso 1 1 calc R . . . .
C33 C 0.4677(3) 0.9028(10) 0.4526(7) 0.040(3) Uani 1 1 d . . . . .
H33A H 0.447437 0.872840 0.412759 0.049 Uiso 1 1 calc R . . . .
H33B H 0.462562 0.853613 0.496585 0.049 Uiso 1 1 calc R . . . .
C34 C 0.4540(3) 1.0272(9) 0.4701(10) 0.043(2) Uani 1 1 d . . . . .
H34A H 0.421643 1.029112 0.488662 0.052 Uiso 1 1 calc R . . . .
H34B H 0.455478 1.075202 0.424856 0.052 Uiso 1 1 calc R . . . .
C35 C 0.4869(4) 1.0773(10) 0.5281(7) 0.043(3) Uani 1 1 d . . . . .
H35A H 0.483458 1.032527 0.574346 0.051 Uiso 1 1 calc R . . . .
H35B H 0.478289 1.159373 0.538241 0.051 Uiso 1 1 calc R . . . .
C36 C 0.5376(4) 1.0721(9) 0.5027(7) 0.040(3) Uani 1 1 d . . . . .
H36A H 0.558039 1.104453 0.541506 0.048 Uiso 1 1 calc R . . . .
H36B H 0.541575 1.119956 0.457823 0.048 Uiso 1 1 calc R . . . .
C37 C 0.4731(4) 0.4973(9) 0.5351(6) 0.032(3) Uani 1 1 d . . . . .
H37 H 0.447586 0.466517 0.567158 0.038 Uiso 1 1 calc R . . . .
C38 C 0.4545(4) 0.6051(9) 0.4928(6) 0.038(3) Uani 1 1 d . . . . .
H38A H 0.443082 0.663844 0.528408 0.046 Uiso 1 1 calc R . . . .
H38B H 0.480156 0.640725 0.464337 0.046 Uiso 1 1 calc R . . . .
C39 C 0.4156(4) 0.5722(12) 0.4412(7) 0.053(4) Uani 1 1 d . . . . .
H39A H 0.406245 0.641850 0.412603 0.064 Uiso 1 1 calc R . . . .
H39B H 0.388431 0.546357 0.470345 0.064 Uiso 1 1 calc R . . . .
C40 C 0.4295(5) 0.4760(12) 0.3888(8) 0.054(4) Uani 1 1 d . . . . .
H40A H 0.454761 0.503982 0.356274 0.065 Uiso 1 1 calc R . . . .
H40B H 0.402627 0.454638 0.357628 0.065 Uiso 1 1 calc R . . . .
C41 C 0.4460(4) 0.3690(11) 0.4313(7) 0.048(3) Uani 1 1 d . . . . .
H41A H 0.455596 0.307175 0.396434 0.057 Uiso 1 1 calc R . . . .
H41B H 0.420258 0.338223 0.461771 0.057 Uiso 1 1 calc R . . . .
C42 C 0.4870(4) 0.4017(8) 0.4807(8) 0.035(3) Uani 1 1 d . . . . .
H42A H 0.513166 0.429546 0.449926 0.042 Uiso 1 1 calc R . . . .
H42B H 0.497600 0.331824 0.507989 0.042 Uiso 1 1 calc R . . . .
C43 C 0.5031(4) 0.6488(12) 0.6574(9) 0.060(4) Uani 1 1 d . . . . .
H43 H 0.489269 0.703624 0.620667 0.072 Uiso 1 1 calc R . . . .
C44 C 0.5378(5) 0.7252(14) 0.6859(10) 0.079(6) Uani 1 1 d . . . . .
H44A H 0.555993 0.756234 0.644065 0.095 Uiso 1 1 calc R . . . .
H44B H 0.559272 0.678607 0.716677 0.095 Uiso 1 1 calc R . . . .
C45 C 0.5210(5) 0.8272(10) 0.7311(7) 0.047(3) Uani 1 1 d . . . . .
H45A H 0.546283 0.851512 0.764653 0.056 Uiso 1 1 calc R . . . .
H45B H 0.514594 0.893415 0.697569 0.056 Uiso 1 1 calc R . . . .
C46 C 0.4784(6) 0.8046(17) 0.7758(10) 0.083(6) Uani 1 1 d . . . . .
H46A H 0.488495 0.775213 0.824429 0.099 Uiso 1 1 calc R . . . .
H46B H 0.462691 0.880297 0.784088 0.099 Uiso 1 1 calc R . . . .
C47 C 0.4451(6) 0.7255(15) 0.7474(12) 0.096(7) Uani 1 1 d . . . . .
H47A H 0.422384 0.771566 0.718573 0.115 Uiso 1 1 calc R . . . .
H47B H 0.428073 0.692084 0.789762 0.115 Uiso 1 1 calc R . . . .
C48 C 0.4608(4) 0.6249(10) 0.6996(7) 0.041(3) Uani 1 1 d . . . . .
H48A H 0.466341 0.555949 0.731334 0.050 Uiso 1 1 calc R . . . .
H48B H 0.435503 0.604825 0.665022 0.050 Uiso 1 1 calc R . . . .
C49 C 0.5402(4) 0.4024(10) 0.6392(6) 0.036(3) Uani 1 1 d . . . . .
H49 H 0.551853 0.351066 0.598665 0.043 Uiso 1 1 calc R . . . .
C50 C 0.5020(4) 0.3310(10) 0.6761(7) 0.041(3) Uani 1 1 d . . . . .
H50A H 0.477141 0.314106 0.639930 0.050 Uiso 1 1 calc R . . . .
H50B H 0.488109 0.377108 0.716641 0.050 Uiso 1 1 calc R . . . .
C51 C 0.5213(5) 0.2149(11) 0.7071(7) 0.046(3) Uani 1 1 d . . . . .
H51A H 0.496639 0.175287 0.735737 0.055 Uiso 1 1 calc R . . . .
H51B H 0.529925 0.163167 0.665633 0.055 Uiso 1 1 calc R . . . .
C52 C 0.5626(6) 0.2329(12) 0.7549(8) 0.064(4) Uani 1 1 d . . . . .
H52A H 0.575833 0.156097 0.768499 0.077 Uiso 1 1 calc R . . . .
H52B H 0.552855 0.272691 0.800711 0.077 Uiso 1 1 calc R . . . .
C53 C 0.5993(5) 0.3048(14) 0.7172(9) 0.075(5) Uani 1 1 d . . . . .
H53A H 0.612097 0.259088 0.675635 0.090 Uiso 1 1 calc R . . . .
H53B H 0.624954 0.319108 0.752290 0.090 Uiso 1 1 calc R . . . .
C54 C 0.5822(5) 0.4214(14) 0.6881(9) 0.075(5) Uani 1 1 d . . . . .
H54A H 0.573773 0.472875 0.729706 0.090 Uiso 1 1 calc R . . . .
H54B H 0.607297 0.459809 0.659706 0.090 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
Am1 Br1 2.8821(14) . ?
Am1 Br2 2.8704(14) . ?
Am1 Br3 2.9116(13) . ?
Am1 P1 3.773(3) . ?
Am1 P2 3.794(3) . ?
Am1 P3 3.855(3) . ?
Am1 O1 2.312(7) . ?
Am1 O2 2.302(7) . ?
Am1 O3 2.349(6) . ?
P1 O1 1.520(8) . ?
P1 C37 1.817(11) . ?
P1 C43 1.831(12) . ?
P1 C49 1.816(11) . ?
P2 O2 1.523(7) . ?
P2 C1 1.809(11) . ?
P2 C7 1.851(10) . ?
P2 C13 1.816(11) . ?
P3 O3 1.518(6) . ?
P3 C19 1.819(13) . ?
P3 C25 1.827(12) . ?
P3 C31 1.820(10) . ?
C1 H1 1.0000 . ?
C1 C2 1.543(14) . ?
C1 C6 1.547(18) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.527(15) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.513(17) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.526(15) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.529(13) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7 1.0000 . ?
C7 C8 1.523(14) . ?
C7 C12 1.524(15) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.530(15) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.515(15) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.507(16) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.522(15) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13 1.0000 . ?
C13 C14 1.567(14) . ?
C13 C18 1.533(15) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.535(15) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.524(17) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.524(18) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.529(16) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19 1.0000 . ?
C19 C20 1.542(17) . ?
C19 C24 1.528(15) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.502(17) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.537(17) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.522(19) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.523(16) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25 1.0000 . ?
C25 C26 1.536(15) . ?
C25 C30 1.515(16) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.526(16) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.520(17) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.522(18) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.553(17) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31 1.0000 . ?
C31 C32 1.535(15) . ?
C31 C36 1.544(14) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.532(14) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.512(14) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.529(18) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.532(15) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37 1.0000 . ?
C37 C38 1.550(14) . ?
C37 C42 1.530(16) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.507(17) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.511(19) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.525(17) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.528(15) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43 1.0000 . ?
C43 C44 1.424(18) . ?
C43 C48 1.465(16) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.508(17) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.491(19) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.42(2) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.513(17) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49 1.0000 . ?
C49 C50 1.528(15) . ?
C49 C54 1.516(17) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.548(16) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.487(19) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.50(2) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.52(2) . ?
C54 H54A 0.9900 . ?
C54 H54B 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
Br1 Am1 Br3 95.60(5) . . ?
Br1 Am1 P1 89.73(6) . . ?
Br1 Am1 P2 90.25(6) . . ?
Br1 Am1 P3 88.33(6) . . ?
Br2 Am1 Br1 172.74(3) . . ?
Br2 Am1 Br3 91.54(5) . . ?
Br2 Am1 P1 90.08(6) . . ?
Br2 Am1 P2 91.92(6) . . ?
Br2 Am1 P3 84.45(6) . . ?
Br3 Am1 P1 81.29(6) . . ?
Br3 Am1 P2 82.82(5) . . ?
Br3 Am1 P3 174.43(4) . . ?
P1 Am1 P2 164.03(5) . . ?
P1 Am1 P3 94.82(7) . . ?
P2 Am1 P3 101.15(7) . . ?
O1 Am1 Br1 89.05(18) . . ?
O1 Am1 Br2 89.73(19) . . ?
O1 Am1 Br3 89.44(18) . . ?
O1 Am1 P1 8.15(18) . . ?
O1 Am1 P2 172.12(18) . . ?
O1 Am1 P3 86.67(19) . . ?
O1 Am1 O3 90.2(3) . . ?
O2 Am1 Br1 90.44(18) . . ?
O2 Am1 Br2 91.00(18) . . ?
O2 Am1 Br3 88.81(18) . . ?
O2 Am1 P1 170.07(19) . . ?
O2 Am1 P2 6.05(18) . . ?
O2 Am1 P3 95.12(19) . . ?
O2 Am1 O1 178.1(2) . . ?
O2 Am1 O3 91.6(3) . . ?
O3 Am1 Br1 87.6(2) . . ?
O3 Am1 Br2 85.2(2) . . ?
O3 Am1 Br3 176.7(2) . . ?
O3 Am1 P1 98.4(2) . . ?
O3 Am1 P2 97.6(2) . . ?
O3 Am1 P3 3.6(2) . . ?
O1 P1 Am1 12.5(3) . . ?
O1 P1 C37 110.1(5) . . ?
O1 P1 C43 108.9(5) . . ?
O1 P1 C49 110.4(5) . . ?
C37 P1 Am1 108.3(4) . . ?
C37 P1 C43 108.0(6) . . ?
C43 P1 Am1 120.4(4) . . ?
C49 P1 Am1 99.9(3) . . ?
C49 P1 C37 106.7(5) . . ?
C49 P1 C43 112.7(7) . . ?
O2 P2 Am1 9.2(3) . . ?
O2 P2 C1 109.1(4) . . ?
O2 P2 C7 109.7(4) . . ?
O2 P2 C13 109.5(4) . . ?
C1 P2 Am1 100.3(3) . . ?
C1 P2 C7 108.7(5) . . ?
C1 P2 C13 110.0(5) . . ?
C7 P2 Am1 115.9(3) . . ?
C13 P2 Am1 111.6(3) . . ?
C13 P2 C7 109.9(5) . . ?
O3 P3 Am1 5.6(3) . . ?
O3 P3 C19 111.1(7) . . ?
O3 P3 C25 109.2(5) . . ?
O3 P3 C31 109.6(4) . . ?
C19 P3 Am1 114.7(4) . . ?
C19 P3 C25 112.0(5) . . ?
C19 P3 C31 106.7(5) . . ?
C25 P3 Am1 110.7(3) . . ?
C31 P3 Am1 104.2(3) . . ?
C31 P3 C25 108.0(5) . . ?
P1 O1 Am1 159.4(5) . . ?
P2 O2 Am1 164.8(5) . . ?
P3 O3 Am1 170.8(5) . . ?
P2 C1 H1 106.2 . . ?
C2 C1 P2 115.5(7) . . ?
C2 C1 H1 106.2 . . ?
C2 C1 C6 110.1(8) . . ?
C6 C1 P2 112.0(7) . . ?
C6 C1 H1 106.2 . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 C1 111.1(9) . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C2 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 C2 112.1(10) . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C3 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
C3 C4 C5 112.2(10) . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
C4 C5 C6 111.6(9) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C5 C6 C1 110.5(10) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
P2 C7 H7 106.1 . . ?
C8 C7 P2 114.6(7) . . ?
C8 C7 H7 106.1 . . ?
C8 C7 C12 113.0(9) . . ?
C12 C7 P2 110.3(7) . . ?
C12 C7 H7 106.1 . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C7 C8 C9 111.2(9) . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C8 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 C8 113.2(9) . . ?
C10 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 C9 110.2(9) . . ?
C11 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
C10 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
C10 C11 C12 111.9(10) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C7 C12 H12A 109.4 . . ?
C7 C12 H12B 109.4 . . ?
C11 C12 C7 111.1(9) . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
P2 C13 H13 108.4 . . ?
C14 C13 P2 111.8(7) . . ?
C14 C13 H13 108.4 . . ?
C18 C13 P2 110.2(7) . . ?
C18 C13 H13 108.4 . . ?
C18 C13 C14 109.6(9) . . ?
C13 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C15 C14 C13 109.9(9) . . ?
C15 C14 H14A 109.7 . . ?
C15 C14 H14B 109.7 . . ?
C14 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 C14 112.0(10) . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 C15 112.1(10) . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C16 C17 H17A 109.7 . . ?
C16 C17 H17B 109.7 . . ?
C16 C17 C18 110.0(10) . . ?
H17A C17 H17B 108.2 . . ?
C18 C17 H17A 109.7 . . ?
C18 C17 H17B 109.7 . . ?
C13 C18 H18A 109.2 . . ?
C13 C18 H18B 109.2 . . ?
C17 C18 C13 112.1(10) . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
P3 C19 H19 105.7 . . ?
C20 C19 P3 109.9(8) . . ?
C20 C19 H19 105.7 . . ?
C24 C19 P3 119.0(9) . . ?
C24 C19 H19 105.7 . . ?
C24 C19 C20 109.8(10) . . ?
C19 C20 H20A 108.8 . . ?
C19 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C21 C20 C19 113.8(10) . . ?
C21 C20 H20A 108.8 . . ?
C21 C20 H20B 108.8 . . ?
C20 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C20 C21 C22 111.3(11) . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C21 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 C21 112.4(11) . . ?
C23 C22 H22A 109.1 . . ?
C23 C22 H22B 109.1 . . ?
C22 C23 H23A 109.0 . . ?
C22 C23 H23B 109.0 . . ?
C22 C23 C24 112.7(10) . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
C19 C24 H24A 109.4 . . ?
C19 C24 H24B 109.4 . . ?
C23 C24 C19 111.2(10) . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
P3 C25 H25 108.4 . . ?
C26 C25 P3 110.5(8) . . ?
C26 C25 H25 108.4 . . ?
C30 C25 P3 110.9(7) . . ?
C30 C25 H25 108.4 . . ?
C30 C25 C26 110.4(9) . . ?
C25 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 107.9 . . ?
C27 C26 C25 111.8(10) . . ?
C27 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
C26 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 C26 111.9(10) . . ?
C28 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 C29 110.5(10) . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C28 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
C28 C29 C30 111.1(11) . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C25 C30 C29 111.8(10) . . ?
C25 C30 H30A 109.3 . . ?
C25 C30 H30B 109.3 . . ?
C29 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
H30A C30 H30B 107.9 . . ?
P3 C31 H31 105.7 . . ?
C32 C31 P3 113.6(8) . . ?
C32 C31 H31 105.7 . . ?
C32 C31 C36 109.7(9) . . ?
C36 C31 P3 115.6(7) . . ?
C36 C31 H31 105.7 . . ?
C31 C32 H32A 109.3 . . ?
C31 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 C31 111.5(10) . . ?
C33 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
C32 C33 H33A 109.1 . . ?
C32 C33 H33B 109.1 . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 C32 112.3(9) . . ?
C34 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
C33 C34 H34A 109.7 . . ?
C33 C34 H34B 109.7 . . ?
C33 C34 C35 109.7(9) . . ?
H34A C34 H34B 108.2 . . ?
C35 C34 H34A 109.7 . . ?
C35 C34 H34B 109.7 . . ?
C34 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
C34 C35 C36 111.6(10) . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
C31 C36 H36A 109.7 . . ?
C31 C36 H36B 109.7 . . ?
C35 C36 C31 109.9(9) . . ?
C35 C36 H36A 109.7 . . ?
C35 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
P1 C37 H37 108.5 . . ?
C38 C37 P1 111.3(7) . . ?
C38 C37 H37 108.5 . . ?
C42 C37 P1 110.1(7) . . ?
C42 C37 H37 108.5 . . ?
C42 C37 C38 109.8(9) . . ?
C37 C38 H38A 109.3 . . ?
C37 C38 H38B 109.3 . . ?
H38A C38 H38B 108.0 . . ?
C39 C38 C37 111.4(9) . . ?
C39 C38 H38A 109.3 . . ?
C39 C38 H38B 109.3 . . ?
C38 C39 H39A 109.2 . . ?
C38 C39 H39B 109.2 . . ?
C38 C39 C40 112.2(10) . . ?
H39A C39 H39B 107.9 . . ?
C40 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
C39 C40 H40A 109.6 . . ?
C39 C40 H40B 109.6 . . ?
C39 C40 C41 110.4(11) . . ?
H40A C40 H40B 108.1 . . ?
C41 C40 H40A 109.6 . . ?
C41 C40 H40B 109.6 . . ?
C40 C41 H41A 109.7 . . ?
C40 C41 H41B 109.7 . . ?
C40 C41 C42 109.9(9) . . ?
H41A C41 H41B 108.2 . . ?
C42 C41 H41A 109.7 . . ?
C42 C41 H41B 109.7 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
C41 C42 C37 110.6(9) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 108.1 . . ?
P1 C43 H43 97.9 . . ?
C44 C43 P1 117.3(9) . . ?
C44 C43 H43 97.9 . . ?
C44 C43 C48 120.4(12) . . ?
C48 C43 P1 116.8(8) . . ?
C48 C43 H43 97.9 . . ?
C43 C44 H44A 108.1 . . ?
C43 C44 H44B 108.1 . . ?
C43 C44 C45 116.7(12) . . ?
H44A C44 H44B 107.3 . . ?
C45 C44 H44A 108.1 . . ?
C45 C44 H44B 108.1 . . ?
C44 C45 H45A 108.5 . . ?
C44 C45 H45B 108.5 . . ?
H45A C45 H45B 107.5 . . ?
C46 C45 C44 115.2(12) . . ?
C46 C45 H45A 108.5 . . ?
C46 C45 H45B 108.5 . . ?
C45 C46 H46A 107.8 . . ?
C45 C46 H46B 107.8 . . ?
H46A C46 H46B 107.2 . . ?
C47 C46 C45 117.9(14) . . ?
C47 C46 H46A 107.8 . . ?
C47 C46 H46B 107.8 . . ?
C46 C47 H47A 107.4 . . ?
C46 C47 H47B 107.4 . . ?
C46 C47 C48 119.6(14) . . ?
H47A C47 H47B 107.0 . . ?
C48 C47 H47A 107.4 . . ?
C48 C47 H47B 107.4 . . ?
C43 C48 C47 114.0(11) . . ?
C43 C48 H48A 108.8 . . ?
C43 C48 H48B 108.8 . . ?
C47 C48 H48A 108.8 . . ?
C47 C48 H48B 108.8 . . ?
H48A C48 H48B 107.7 . . ?
P1 C49 H49 104.5 . . ?
C50 C49 P1 116.5(8) . . ?
C50 C49 H49 104.5 . . ?
C54 C49 P1 112.2(9) . . ?
C54 C49 H49 104.5 . . ?
C54 C49 C50 113.1(10) . . ?
C49 C50 H50A 109.4 . . ?
C49 C50 H50B 109.4 . . ?
C49 C50 C51 111.2(10) . . ?
H50A C50 H50B 108.0 . . ?
C51 C50 H50A 109.4 . . ?
C51 C50 H50B 109.4 . . ?
C50 C51 H51A 109.1 . . ?
C50 C51 H51B 109.1 . . ?
H51A C51 H51B 107.9 . . ?
C52 C51 C50 112.4(11) . . ?
C52 C51 H51A 109.1 . . ?
C52 C51 H51B 109.1 . . ?
C51 C52 H52A 109.3 . . ?
C51 C52 H52B 109.3 . . ?
C51 C52 C53 111.7(11) . . ?
H52A C52 H52B 107.9 . . ?
C53 C52 H52A 109.3 . . ?
C53 C52 H52B 109.3 . . ?
C52 C53 H53A 108.7 . . ?
C52 C53 H53B 108.7 . . ?
C52 C53 C54 114.4(13) . . ?
H53A C53 H53B 107.6 . . ?
C54 C53 H53A 108.7 . . ?
C54 C53 H53B 108.7 . . ?
C49 C54 C53 109.6(12) . . ?
C49 C54 H54A 109.7 . . ?
C49 C54 H54B 109.7 . . ?
C53 C54 H54A 109.7 . . ?
C53 C54 H54B 109.7 . . ?
H54A C54 H54B 108.2 . . ?

_olex2_exptl_crystal_mounting_method 'nyloon loop'
_olex2_submission_original_sample_id cjw84
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.970(17)
2 0.030(17)

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: iPrOH'
####################################################################### 
# 
# 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_save_b
_database_code_depnum_ccdc_archive 'CCDC 1959749'
loop_
_audit_author_name
_audit_author_address
'Cory Windorff'
;Florida State University 
United States of America
;
_audit_update_record             
;
2019-10-16 deposited with the CCDC.	2020-02-05 downloaded from the CCDC.
;
_audit_creation_date             2019-06-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H99 Br3 Nd O3 P3'
_chemical_formula_sum            'C54 H99 Br3 Nd O3 P3'
_chemical_formula_weight         1273.21
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   28.7058(10)
_cell_length_b                   11.4228(4)
_cell_length_c                   18.1359(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5946.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9820
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.514
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.629
_shelx_estimated_absorpt_T_min   0.552
_exptl_absorpt_coefficient_mu    3.007
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0796 before and 0.0665 after correction. The Ratio of minimum to maximum transmission is 0.9099. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2628
_exptl_crystal_preparation       'combining reagents in iPrOH'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: iPrOH'
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0874
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            106339
_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         27.557
_diffrn_reflns_theta_min         2.223
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-III CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.938
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                11307
_reflns_number_total             13649
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.021
_refine_diff_density_min         -1.569
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.006(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         13649
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0405
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0083P)²+23.4074P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0777
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.006(12)
 -0.006(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Ternary CH refined with riding coordinates:
 C1(H1), C7(H7), C13(H13), C19(H19), C25(H25), C31(H31), C37(H37), C43(H43),
 C49(H49)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B),
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C20(H20A,H20B),
  C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C26(H26A,
 H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B),
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B),
  C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,
 H42B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B),
 C48(H48A,H48B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B),
  C54(H54A,H54B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.62635(2) 0.41299(3) 0.51595(3) 0.01264(7) Uani 1 1 d . . . . .
Br1 Br 0.56656(3) 0.40928(7) 0.38848(4) 0.02609(17) Uani 1 1 d . . . . .
Br2 Br 0.68417(3) 0.38709(7) 0.64543(4) 0.02576(17) Uani 1 1 d . . . . .
Br3 Br 0.62693(3) 0.66833(5) 0.51713(8) 0.02987(15) Uani 1 1 d . . . . .
P1 P 0.73385(6) 0.45445(16) 0.39858(10) 0.0164(4) Uani 1 1 d . . . . .
P2 P 0.52218(6) 0.46417(16) 0.63751(11) 0.0192(4) Uani 1 1 d . . . . .
P3 P 0.61251(5) 0.07895(14) 0.51132(13) 0.0184(3) Uani 1 1 d . . . . .
O1 O 0.69141(17) 0.4179(4) 0.4423(3) 0.0191(11) Uani 1 1 d . . . . .
O2 O 0.56160(17) 0.4157(4) 0.5915(3) 0.0217(11) Uani 1 1 d . . . . .
O3 O 0.62264(16) 0.2089(3) 0.5109(4) 0.0195(9) Uani 1 1 d . . . . .
C1 C 0.7197(2) 0.4528(6) 0.3009(4) 0.0193(15) Uani 1 1 d . . . . .
H1 H 0.749370 0.458866 0.272082 0.023 Uiso 1 1 calc R . . . .
C2 C 0.6880(3) 0.5562(7) 0.2794(4) 0.0291(18) Uani 1 1 d . . . . .
H2A H 0.658993 0.553587 0.308968 0.035 Uiso 1 1 calc R . . . .
H2B H 0.704022 0.631076 0.290013 0.035 Uiso 1 1 calc R . . . .
C3 C 0.6760(3) 0.5492(8) 0.1968(4) 0.037(2) Uani 1 1 d . . . . .
H3A H 0.654424 0.613792 0.184142 0.044 Uiso 1 1 calc R . . . .
H3B H 0.704827 0.559979 0.167635 0.044 Uiso 1 1 calc R . . . .
C4 C 0.6538(3) 0.4340(8) 0.1760(5) 0.038(2) Uani 1 1 d . . . . .
H4A H 0.648573 0.431859 0.122105 0.045 Uiso 1 1 calc R . . . .
H4B H 0.623144 0.427085 0.200674 0.045 Uiso 1 1 calc R . . . .
C5 C 0.6845(3) 0.3311(8) 0.1984(4) 0.031(2) Uani 1 1 d . . . . .
H5A H 0.713789 0.332847 0.169684 0.038 Uiso 1 1 calc R . . . .
H5B H 0.668222 0.256731 0.187378 0.038 Uiso 1 1 calc R . . . .
C6 C 0.6957(3) 0.3371(7) 0.2809(4) 0.0254(17) Uani 1 1 d . . . . .
H6A H 0.716255 0.270841 0.294287 0.030 Uiso 1 1 calc R . . . .
H6B H 0.666499 0.329512 0.309548 0.030 Uiso 1 1 calc R . . . .
C7 C 0.7506(2) 0.6009(6) 0.4259(4) 0.0203(15) Uani 1 1 d . . . . .
H7 H 0.723338 0.652773 0.415553 0.024 Uiso 1 1 calc R . . . .
C8 C 0.7921(3) 0.6517(6) 0.3827(4) 0.0264(16) Uani 1 1 d . . . . .
H8A H 0.820269 0.603746 0.391968 0.032 Uiso 1 1 calc R . . . .
H8B H 0.785352 0.649118 0.329170 0.032 Uiso 1 1 calc R . . . .
C9 C 0.8013(3) 0.7787(7) 0.4063(5) 0.034(2) Uani 1 1 d . . . . .
H9A H 0.829479 0.807976 0.380806 0.041 Uiso 1 1 calc R . . . .
H9B H 0.774673 0.828126 0.391027 0.041 Uiso 1 1 calc R . . . .
C10 C 0.8081(3) 0.7897(7) 0.4892(5) 0.036(2) Uani 1 1 d . . . . .
H10A H 0.837636 0.750892 0.503304 0.043 Uiso 1 1 calc R . . . .
H10B H 0.810687 0.873554 0.502384 0.043 Uiso 1 1 calc R . . . .
C11 C 0.7684(3) 0.7354(6) 0.5322(4) 0.0295(19) Uani 1 1 d . . . . .
H11A H 0.739641 0.781322 0.523621 0.035 Uiso 1 1 calc R . . . .
H11B H 0.775602 0.738755 0.585541 0.035 Uiso 1 1 calc R . . . .
C12 C 0.7599(3) 0.6084(5) 0.5099(5) 0.0233(15) Uani 1 1 d . . . . .
H12A H 0.732735 0.577100 0.537226 0.028 Uiso 1 1 calc R . . . .
H12B H 0.787442 0.560407 0.522716 0.028 Uiso 1 1 calc R . . . .
C13 C 0.7825(3) 0.3553(6) 0.4176(4) 0.0216(15) Uani 1 1 d . . . . .
H13 H 0.804458 0.399292 0.450289 0.026 Uiso 1 1 calc R . . . .
C14 C 0.7658(3) 0.2488(7) 0.4622(5) 0.032(2) Uani 1 1 d . . . . .
H14A H 0.751077 0.276113 0.508509 0.039 Uiso 1 1 calc R . . . .
H14B H 0.741953 0.205891 0.433462 0.039 Uiso 1 1 calc R . . . .
C15 C 0.8055(3) 0.1671(7) 0.4805(5) 0.034(2) Uani 1 1 d . . . . .
H15A H 0.793133 0.098123 0.507182 0.041 Uiso 1 1 calc R . . . .
H15B H 0.827717 0.207652 0.513415 0.041 Uiso 1 1 calc R . . . .
C16 C 0.8308(3) 0.1263(7) 0.4117(5) 0.0302(18) Uani 1 1 d . . . . .
H16A H 0.809275 0.081137 0.379968 0.036 Uiso 1 1 calc R . . . .
H16B H 0.857039 0.074543 0.425656 0.036 Uiso 1 1 calc R . . . .
C17 C 0.8494(3) 0.2321(7) 0.3692(5) 0.0278(18) Uani 1 1 d . . . . .
H17A H 0.864562 0.204888 0.323280 0.033 Uiso 1 1 calc R . . . .
H17B H 0.873208 0.272380 0.399410 0.033 Uiso 1 1 calc R . . . .
C18 C 0.8107(3) 0.3190(7) 0.3496(4) 0.0224(17) Uani 1 1 d . . . . .
H18A H 0.789566 0.282880 0.312990 0.027 Uiso 1 1 calc R . . . .
H18B H 0.824697 0.389496 0.326858 0.027 Uiso 1 1 calc R . . . .
C19 C 0.5409(2) 0.5982(7) 0.6827(4) 0.0226(16) Uani 1 1 d . . . . .
H19 H 0.552878 0.650142 0.642524 0.027 Uiso 1 1 calc R . . . .
C20 C 0.5812(4) 0.5784(10) 0.7339(6) 0.059(3) Uani 1 1 d . . . . .
H20A H 0.606258 0.536029 0.707420 0.071 Uiso 1 1 calc R . . . .
H20B H 0.571071 0.529335 0.775886 0.071 Uiso 1 1 calc R . . . .
C21 C 0.5999(4) 0.6930(10) 0.7624(7) 0.063(4) Uani 1 1 d . . . . .
H21A H 0.612934 0.738344 0.720626 0.076 Uiso 1 1 calc R . . . .
H21B H 0.625554 0.677261 0.797467 0.076 Uiso 1 1 calc R . . . .
C22 C 0.5631(4) 0.7656(9) 0.8004(5) 0.052(3) Uani 1 1 d . . . . .
H22A H 0.553318 0.725915 0.846386 0.062 Uiso 1 1 calc R . . . .
H22B H 0.576351 0.842719 0.813847 0.062 Uiso 1 1 calc R . . . .
C23 C 0.5214(3) 0.7834(7) 0.7518(5) 0.037(2) Uani 1 1 d . . . . .
H23A H 0.530070 0.835283 0.710259 0.045 Uiso 1 1 calc R . . . .
H23B H 0.496591 0.822940 0.780384 0.045 Uiso 1 1 calc R . . . .
C24 C 0.5023(3) 0.6674(7) 0.7208(5) 0.0300(18) Uani 1 1 d . . . . .
H24A H 0.489027 0.620139 0.761477 0.036 Uiso 1 1 calc R . . . .
H24B H 0.477025 0.684018 0.685120 0.036 Uiso 1 1 calc R . . . .
C25 C 0.5033(3) 0.3493(8) 0.6999(6) 0.048(3) Uani 1 1 d . . . . .
H25 H 0.489916 0.293081 0.663376 0.058 Uiso 1 1 calc R . . . .
C26 C 0.4607(3) 0.3747(7) 0.7442(5) 0.0312(19) Uani 1 1 d . . . . .
H26A H 0.435035 0.396131 0.710316 0.037 Uiso 1 1 calc R . . . .
H26B H 0.466854 0.443064 0.776362 0.037 Uiso 1 1 calc R . . . .
C27 C 0.4452(4) 0.2738(11) 0.7914(8) 0.084(5) Uani 1 1 d . . . . .
H27A H 0.427522 0.306535 0.833437 0.101 Uiso 1 1 calc R . . . .
H27B H 0.423064 0.226648 0.761889 0.101 Uiso 1 1 calc R . . . .
C28 C 0.4788(4) 0.1968(11) 0.8202(7) 0.065(3) Uani 1 1 d . . . . .
H28A H 0.463288 0.120722 0.829331 0.078 Uiso 1 1 calc R . . . .
H28B H 0.488658 0.227772 0.868743 0.078 Uiso 1 1 calc R . . . .
C29 C 0.5215(3) 0.1738(7) 0.7761(5) 0.037(2) Uani 1 1 d . . . . .
H29A H 0.515287 0.107718 0.742197 0.044 Uiso 1 1 calc R . . . .
H29B H 0.546755 0.149396 0.809977 0.044 Uiso 1 1 calc R . . . .
C30 C 0.5380(4) 0.2768(10) 0.7318(8) 0.072(4) Uani 1 1 d . . . . .
H30A H 0.557740 0.326168 0.764030 0.086 Uiso 1 1 calc R . . . .
H30B H 0.558145 0.247114 0.691575 0.086 Uiso 1 1 calc R . . . .
C31 C 0.4733(2) 0.5019(6) 0.5798(4) 0.0218(16) Uani 1 1 d . . . . .
H31 H 0.447891 0.533168 0.612018 0.026 Uiso 1 1 calc R . . . .
C32 C 0.4542(3) 0.3956(7) 0.5377(4) 0.0307(19) Uani 1 1 d . . . . .
H32A H 0.479708 0.359593 0.508761 0.037 Uiso 1 1 calc R . . . .
H32B H 0.442944 0.336607 0.573496 0.037 Uiso 1 1 calc R . . . .
C33 C 0.4148(3) 0.4277(8) 0.4862(5) 0.042(2) Uani 1 1 d . . . . .
H33A H 0.387624 0.453901 0.515442 0.050 Uiso 1 1 calc R . . . .
H33B H 0.405377 0.357798 0.457592 0.050 Uiso 1 1 calc R . . . .
C34 C 0.4291(3) 0.5248(8) 0.4332(5) 0.041(2) Uani 1 1 d . . . . .
H34A H 0.454434 0.496576 0.400626 0.050 Uiso 1 1 calc R . . . .
H34B H 0.402298 0.546978 0.401910 0.050 Uiso 1 1 calc R . . . .
C35 C 0.4457(3) 0.6304(8) 0.4762(5) 0.038(2) Uani 1 1 d . . . . .
H35A H 0.420032 0.660502 0.507292 0.046 Uiso 1 1 calc R . . . .
H35B H 0.455086 0.693183 0.441616 0.046 Uiso 1 1 calc R . . . .
C36 C 0.4869(3) 0.5973(6) 0.5247(5) 0.0253(18) Uani 1 1 d . . . . .
H36A H 0.497850 0.667370 0.551804 0.030 Uiso 1 1 calc R . . . .
H36B H 0.512799 0.568998 0.493429 0.030 Uiso 1 1 calc R . . . .
C37 C 0.5510(2) 0.0552(6) 0.5317(4) 0.0216(17) Uani 1 1 d . . . . .
H37 H 0.544596 0.099473 0.578146 0.026 Uiso 1 1 calc R . . . .
C38 C 0.5184(3) 0.1070(6) 0.4736(4) 0.0253(17) Uani 1 1 d . . . . .
H38A H 0.522739 0.065067 0.426351 0.030 Uiso 1 1 calc R . . . .
H38B H 0.526370 0.190392 0.465612 0.030 Uiso 1 1 calc R . . . .
C39 C 0.4675(3) 0.0972(7) 0.4979(5) 0.032(2) Uani 1 1 d . . . . .
H39A H 0.462581 0.146619 0.542033 0.039 Uiso 1 1 calc R . . . .
H39B H 0.447197 0.127231 0.458093 0.039 Uiso 1 1 calc R . . . .
C40 C 0.4538(2) -0.0276(6) 0.5156(6) 0.0331(16) Uani 1 1 d . . . . .
H40A H 0.455113 -0.075838 0.470343 0.040 Uiso 1 1 calc R . . . .
H40B H 0.421463 -0.029383 0.534606 0.040 Uiso 1 1 calc R . . . .
C41 C 0.4867(3) -0.0772(7) 0.5731(5) 0.0317(19) Uani 1 1 d . . . . .
H41A H 0.478107 -0.159558 0.583367 0.038 Uiso 1 1 calc R . . . .
H41B H 0.483342 -0.032357 0.619471 0.038 Uiso 1 1 calc R . . . .
C42 C 0.5377(3) -0.0724(6) 0.5478(4) 0.0250(16) Uani 1 1 d . . . . .
H42A H 0.541797 -0.120471 0.502862 0.030 Uiso 1 1 calc R . . . .
H42B H 0.558171 -0.104415 0.586855 0.030 Uiso 1 1 calc R . . . .
C43 C 0.6462(3) 0.0101(6) 0.5841(4) 0.0215(16) Uani 1 1 d . . . . .
H43 H 0.644737 -0.076783 0.577622 0.026 Uiso 1 1 calc R . . . .
C44 C 0.6269(3) 0.0415(7) 0.6602(4) 0.0266(17) Uani 1 1 d . . . . .
H44A H 0.594623 0.011755 0.664619 0.032 Uiso 1 1 calc R . . . .
H44B H 0.625997 0.127696 0.665616 0.032 Uiso 1 1 calc R . . . .
C45 C 0.6568(3) -0.0109(8) 0.7220(5) 0.034(2) Uani 1 1 d . . . . .
H45A H 0.643834 0.012794 0.770319 0.041 Uiso 1 1 calc R . . . .
H45B H 0.655536 -0.097420 0.719013 0.041 Uiso 1 1 calc R . . . .
C46 C 0.7069(3) 0.0287(8) 0.7169(4) 0.034(2) Uani 1 1 d . . . . .
H46A H 0.725480 -0.009844 0.756041 0.041 Uiso 1 1 calc R . . . .
H46B H 0.708687 0.114348 0.724608 0.041 Uiso 1 1 calc R . . . .
C47 C 0.7270(3) -0.0019(7) 0.6421(5) 0.0318(18) Uani 1 1 d . . . . .
H47A H 0.728499 -0.088139 0.636882 0.038 Uiso 1 1 calc R . . . .
H47B H 0.759173 0.028942 0.638510 0.038 Uiso 1 1 calc R . . . .
C48 C 0.6975(3) 0.0491(7) 0.5792(4) 0.0259(17) Uani 1 1 d . . . . .
H48A H 0.710624 0.023698 0.531349 0.031 Uiso 1 1 calc R . . . .
H48B H 0.698992 0.135669 0.581138 0.031 Uiso 1 1 calc R . . . .
C49 C 0.6233(3) 0.0124(7) 0.4209(4) 0.0240(17) Uani 1 1 d . . . . .
H49 H 0.598899 -0.049141 0.414254 0.029 Uiso 1 1 calc R . . . .
C50 C 0.6149(3) 0.1028(7) 0.3607(4) 0.0279(18) Uani 1 1 d . . . . .
H50A H 0.583925 0.139048 0.368212 0.033 Uiso 1 1 calc R . . . .
H50B H 0.638627 0.165384 0.364745 0.033 Uiso 1 1 calc R . . . .
C51 C 0.6169(3) 0.0505(8) 0.2839(5) 0.040(2) Uani 1 1 d . . . . .
H51A H 0.613891 0.113663 0.246879 0.048 Uiso 1 1 calc R . . . .
H51B H 0.590537 -0.004239 0.277232 0.048 Uiso 1 1 calc R . . . .
C52 C 0.6626(3) -0.0147(9) 0.2715(5) 0.039(2) Uani 1 1 d . . . . .
H52A H 0.661330 -0.055769 0.223526 0.047 Uiso 1 1 calc R . . . .
H52B H 0.688508 0.042432 0.269557 0.047 Uiso 1 1 calc R . . . .
C53 C 0.6721(3) -0.1032(7) 0.3325(5) 0.0326(19) Uani 1 1 d . . . . .
H53A H 0.703203 -0.138325 0.324753 0.039 Uiso 1 1 calc R . . . .
H53B H 0.648706 -0.166832 0.329517 0.039 Uiso 1 1 calc R . . . .
C54 C 0.6702(3) -0.0484(7) 0.4091(5) 0.0294(18) Uani 1 1 d . . . . .
H54A H 0.695730 0.009191 0.414412 0.035 Uiso 1 1 calc R . . . .
H54B H 0.674504 -0.109935 0.446927 0.035 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
Nd1 Br1 2.8796(8) . ?
Nd1 Br2 2.8908(9) . ?
Nd1 Br3 2.9168(6) . ?
Nd1 O1 2.297(5) . ?
Nd1 O2 2.309(5) . ?
Nd1 O3 2.336(4) . ?
P1 O1 1.513(5) . ?
P1 C1 1.818(7) . ?
P1 C7 1.810(7) . ?
P1 C13 1.831(7) . ?
P2 O2 1.511(5) . ?
P2 C19 1.818(8) . ?
P2 C25 1.815(8) . ?
P2 C31 1.804(8) . ?
P3 O3 1.513(4) . ?
P3 C37 1.824(7) . ?
P3 C43 1.816(8) . ?
P3 C49 1.834(8) . ?
C1 H1 1.0000 . ?
C1 C2 1.542(10) . ?
C1 C6 1.535(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.539(11) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.510(12) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.524(12) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.530(10) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7 1.0000 . ?
C7 C8 1.540(10) . ?
C7 C12 1.549(11) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.535(11) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.521(12) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.515(11) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.525(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13 1.0000 . ?
C13 C14 1.539(10) . ?
C13 C18 1.531(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.510(11) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.518(11) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.529(11) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.531(10) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19 1.0000 . ?
C19 C20 1.503(11) . ?
C19 C24 1.526(10) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.506(14) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.510(14) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.500(13) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.540(11) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25 1.0000 . ?
C25 C26 1.493(11) . ?
C25 C30 1.418(13) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.502(12) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.405(15) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.488(14) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.503(12) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31 1.0000 . ?
C31 C32 1.536(10) . ?
C31 C36 1.529(11) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.512(12) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.524(14) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.513(12) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.521(11) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37 1.0000 . ?
C37 C38 1.527(10) . ?
C37 C42 1.536(9) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.530(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.513(10) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.517(12) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.534(10) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43 1.0000 . ?
C43 C44 1.532(11) . ?
C43 C48 1.540(11) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.533(11) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.512(12) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.515(12) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.536(10) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49 1.0000 . ?
C49 C50 1.522(11) . ?
C49 C54 1.530(11) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.516(11) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.524(12) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.523(13) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.524(11) . ?
C54 H54A 0.9900 . ?
C54 H54B 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
Br1 Nd1 Br2 173.15(3) . . ?
Br1 Nd1 Br3 91.38(3) . . ?
Br2 Nd1 Br3 95.34(3) . . ?
O1 Nd1 Br1 91.04(13) . . ?
O1 Nd1 Br2 90.45(13) . . ?
O1 Nd1 Br3 88.59(12) . . ?
O1 Nd1 O2 177.70(16) . . ?
O1 Nd1 O3 92.20(19) . . ?
O2 Nd1 Br1 89.81(14) . . ?
O2 Nd1 Br2 88.95(13) . . ?
O2 Nd1 Br3 89.26(13) . . ?
O2 Nd1 O3 89.99(19) . . ?
O3 Nd1 Br1 85.78(15) . . ?
O3 Nd1 Br2 87.49(15) . . ?
O3 Nd1 Br3 177.06(14) . . ?
O1 P1 C1 109.2(3) . . ?
O1 P1 C7 109.0(3) . . ?
O1 P1 C13 110.2(3) . . ?
C1 P1 C13 110.3(3) . . ?
C7 P1 C1 109.6(3) . . ?
C7 P1 C13 108.5(3) . . ?
O2 P2 C19 109.7(3) . . ?
O2 P2 C25 107.6(4) . . ?
O2 P2 C31 110.5(3) . . ?
C25 P2 C19 114.6(5) . . ?
C31 P2 C19 106.8(3) . . ?
C31 P2 C25 107.6(4) . . ?
O3 P3 C37 109.4(3) . . ?
O3 P3 C43 109.1(3) . . ?
O3 P3 C49 111.7(4) . . ?
C37 P3 C49 106.4(3) . . ?
C43 P3 C37 107.8(4) . . ?
C43 P3 C49 112.4(4) . . ?
P1 O1 Nd1 165.2(3) . . ?
P2 O2 Nd1 159.2(3) . . ?
P3 O3 Nd1 171.2(3) . . ?
P1 C1 H1 108.6 . . ?
C2 C1 P1 111.7(5) . . ?
C2 C1 H1 108.6 . . ?
C6 C1 P1 109.8(5) . . ?
C6 C1 H1 108.6 . . ?
C6 C1 C2 109.5(6) . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 C1 109.7(7) . . ?
C3 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
C2 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 C2 112.5(7) . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
C3 C4 C5 111.2(7) . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C4 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
C4 C5 C6 110.3(7) . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
C1 C6 H6A 109.4 . . ?
C1 C6 H6B 109.4 . . ?
C5 C6 C1 111.3(6) . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
P1 C7 H7 106.7 . . ?
C8 C7 P1 114.5(5) . . ?
C8 C7 H7 106.7 . . ?
C8 C7 C12 110.4(6) . . ?
C12 C7 P1 111.5(5) . . ?
C12 C7 H7 106.7 . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 C7 110.2(6) . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 C8 112.1(7) . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C9 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 C9 112.2(7) . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C10 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
C10 C11 C12 111.9(6) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C7 C12 H12A 109.7 . . ?
C7 C12 H12B 109.7 . . ?
C11 C12 C7 109.9(6) . . ?
C11 C12 H12A 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
P1 C13 H13 106.3 . . ?
C14 C13 P1 110.4(5) . . ?
C14 C13 H13 106.3 . . ?
C18 C13 P1 114.8(5) . . ?
C18 C13 H13 106.3 . . ?
C18 C13 C14 112.0(6) . . ?
C13 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 C13 111.6(7) . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C14 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
C14 C15 C16 111.8(7) . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C15 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
C15 C16 C17 109.8(6) . . ?
H16A C16 H16B 108.2 . . ?
C17 C16 H16A 109.7 . . ?
C17 C16 H16B 109.7 . . ?
C16 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
C16 C17 C18 112.1(6) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C13 C18 H18A 109.2 . . ?
C13 C18 H18B 109.2 . . ?
C17 C18 C13 111.9(6) . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
P2 C19 H19 105.9 . . ?
C20 C19 P2 112.3(6) . . ?
C20 C19 H19 105.9 . . ?
C20 C19 C24 111.0(7) . . ?
C24 C19 P2 115.2(5) . . ?
C24 C19 H19 105.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 C21 110.8(8) . . ?
H20A C20 H20B 108.1 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C20 C21 H21A 109.1 . . ?
C20 C21 H21B 109.1 . . ?
C20 C21 C22 112.6(9) . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 C21 111.4(8) . . ?
C23 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C22 C23 H23A 109.1 . . ?
C22 C23 H23B 109.1 . . ?
C22 C23 C24 112.5(7) . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C19 C24 C23 110.6(7) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
P2 C25 H25 99.5 . . ?
C26 C25 P2 116.1(6) . . ?
C26 C25 H25 99.5 . . ?
C30 C25 P2 117.8(7) . . ?
C30 C25 H25 99.5 . . ?
C30 C25 C26 118.1(8) . . ?
C25 C26 H26A 108.9 . . ?
C25 C26 H26B 108.9 . . ?
C25 C26 C27 113.5(8) . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
C26 C27 H27A 107.5 . . ?
C26 C27 H27B 107.5 . . ?
H27A C27 H27B 107.0 . . ?
C28 C27 C26 119.3(9) . . ?
C28 C27 H27A 107.5 . . ?
C28 C27 H27B 107.5 . . ?
C27 C28 H28A 107.7 . . ?
C27 C28 H28B 107.7 . . ?
C27 C28 C29 118.4(9) . . ?
H28A C28 H28B 107.1 . . ?
C29 C28 H28A 107.7 . . ?
C29 C28 H28B 107.7 . . ?
C28 C29 H29A 108.7 . . ?
C28 C29 H29B 108.7 . . ?
C28 C29 C30 114.2(8) . . ?
H29A C29 H29B 107.6 . . ?
C30 C29 H29A 108.7 . . ?
C30 C29 H29B 108.7 . . ?
C25 C30 C29 117.0(9) . . ?
C25 C30 H30A 108.1 . . ?
C25 C30 H30B 108.1 . . ?
C29 C30 H30A 108.1 . . ?
C29 C30 H30B 108.1 . . ?
H30A C30 H30B 107.3 . . ?
P2 C31 H31 108.3 . . ?
C32 C31 P2 112.2(5) . . ?
C32 C31 H31 108.3 . . ?
C36 C31 P2 110.5(5) . . ?
C36 C31 H31 108.3 . . ?
C36 C31 C32 109.3(6) . . ?
C31 C32 H32A 109.1 . . ?
C31 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
C33 C32 C31 112.4(7) . . ?
C33 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
C32 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
C32 C33 C34 111.4(7) . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
C33 C34 H34A 109.7 . . ?
C33 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
C35 C34 C33 109.9(7) . . ?
C35 C34 H34A 109.7 . . ?
C35 C34 H34B 109.7 . . ?
C34 C35 H35A 109.6 . . ?
C34 C35 H35B 109.6 . . ?
C34 C35 C36 110.2(7) . . ?
H35A C35 H35B 108.1 . . ?
C36 C35 H35A 109.6 . . ?
C36 C35 H35B 109.6 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C35 C36 C31 110.9(7) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
P3 C37 H37 105.8 . . ?
C38 C37 P3 113.3(5) . . ?
C38 C37 H37 105.8 . . ?
C38 C37 C42 110.3(6) . . ?
C42 C37 P3 114.8(5) . . ?
C42 C37 H37 105.8 . . ?
C37 C38 H38A 109.4 . . ?
C37 C38 H38B 109.4 . . ?
C37 C38 C39 111.0(6) . . ?
H38A C38 H38B 108.0 . . ?
C39 C38 H38A 109.4 . . ?
C39 C38 H38B 109.4 . . ?
C38 C39 H39A 109.1 . . ?
C38 C39 H39B 109.1 . . ?
H39A C39 H39B 107.9 . . ?
C40 C39 C38 112.3(6) . . ?
C40 C39 H39A 109.1 . . ?
C40 C39 H39B 109.1 . . ?
C39 C40 H40A 109.7 . . ?
C39 C40 H40B 109.7 . . ?
C39 C40 C41 109.6(6) . . ?
H40A C40 H40B 108.2 . . ?
C41 C40 H40A 109.7 . . ?
C41 C40 H40B 109.7 . . ?
C40 C41 H41A 109.2 . . ?
C40 C41 H41B 109.2 . . ?
C40 C41 C42 112.1(7) . . ?
H41A C41 H41B 107.9 . . ?
C42 C41 H41A 109.2 . . ?
C42 C41 H41B 109.2 . . ?
C37 C42 H42A 109.8 . . ?
C37 C42 H42B 109.8 . . ?
C41 C42 C37 109.2(6) . . ?
C41 C42 H42A 109.8 . . ?
C41 C42 H42B 109.8 . . ?
H42A C42 H42B 108.3 . . ?
P3 C43 H43 108.8 . . ?
C44 C43 P3 111.1(5) . . ?
C44 C43 H43 108.8 . . ?
C44 C43 C48 109.3(6) . . ?
C48 C43 P3 110.0(5) . . ?
C48 C43 H43 108.8 . . ?
C43 C44 H44A 109.3 . . ?
C43 C44 H44B 109.3 . . ?
C43 C44 C45 111.4(6) . . ?
H44A C44 H44B 108.0 . . ?
C45 C44 H44A 109.3 . . ?
C45 C44 H44B 109.3 . . ?
C44 C45 H45A 109.3 . . ?
C44 C45 H45B 109.3 . . ?
H45A C45 H45B 107.9 . . ?
C46 C45 C44 111.8(7) . . ?
C46 C45 H45A 109.3 . . ?
C46 C45 H45B 109.3 . . ?
C45 C46 H46A 109.6 . . ?
C45 C46 H46B 109.6 . . ?
C45 C46 C47 110.4(7) . . ?
H46A C46 H46B 108.1 . . ?
C47 C46 H46A 109.6 . . ?
C47 C46 H46B 109.6 . . ?
C46 C47 H47A 109.3 . . ?
C46 C47 H47B 109.3 . . ?
C46 C47 C48 111.5(6) . . ?
H47A C47 H47B 108.0 . . ?
C48 C47 H47A 109.3 . . ?
C48 C47 H47B 109.3 . . ?
C43 C48 H48A 109.2 . . ?
C43 C48 H48B 109.2 . . ?
C47 C48 C43 112.0(6) . . ?
C47 C48 H48A 109.2 . . ?
C47 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
P3 C49 H49 106.3 . . ?
C50 C49 P3 109.5(5) . . ?
C50 C49 H49 106.3 . . ?
C50 C49 C54 110.4(7) . . ?
C54 C49 P3 117.5(6) . . ?
C54 C49 H49 106.3 . . ?
C49 C50 H50A 109.1 . . ?
C49 C50 H50B 109.1 . . ?
H50A C50 H50B 107.8 . . ?
C51 C50 C49 112.6(7) . . ?
C51 C50 H50A 109.1 . . ?
C51 C50 H50B 109.1 . . ?
C50 C51 H51A 109.4 . . ?
C50 C51 H51B 109.4 . . ?
C50 C51 C52 111.2(8) . . ?
H51A C51 H51B 108.0 . . ?
C52 C51 H51A 109.4 . . ?
C52 C51 H51B 109.4 . . ?
C51 C52 H52A 109.3 . . ?
C51 C52 H52B 109.3 . . ?
H52A C52 H52B 107.9 . . ?
C53 C52 C51 111.8(7) . . ?
C53 C52 H52A 109.3 . . ?
C53 C52 H52B 109.3 . . ?
C52 C53 H53A 109.1 . . ?
C52 C53 H53B 109.1 . . ?
C52 C53 C54 112.5(7) . . ?
H53A C53 H53B 107.8 . . ?
C54 C53 H53A 109.1 . . ?
C54 C53 H53B 109.1 . . ?
C49 C54 H54A 109.6 . . ?
C49 C54 H54B 109.6 . . ?
C53 C54 C49 110.2(7) . . ?
C53 C54 H54A 109.6 . . ?
C53 C54 H54B 109.6 . . ?
H54A C54 H54B 108.1 . . ?

_olex2_exptl_crystal_mounting_method 'nylon loop'
_olex2_submission_original_sample_id cjw93
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.006(12)
2 -0.006(12)
####################################################################### 
# 
# 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_save_b_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1959750'
loop_
_audit_author_name
_audit_author_address
'Cory Windorff'
;Florida State University 
United States of America
;
_audit_update_record             
;
2019-10-16 deposited with the CCDC.	2020-02-05 downloaded from the CCDC.
;
_audit_creation_date             2019-05-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H99 Br3 Ce O3 P3'
_chemical_formula_sum            'C54 H99 Br3 Ce O3 P3'
_chemical_formula_weight         1269.09
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   28.920(5)
_cell_length_b                   11.434(2)
_cell_length_c                   18.209(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6021.2(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9514
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.438
_cell_measurement_theta_min      2.531
_shelx_estimated_absorpt_T_max   0.720
_shelx_estimated_absorpt_T_min   0.514
_exptl_absorpt_coefficient_mu    2.864
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0972 before and 0.0803 after correction. The Ratio of minimum to maximum transmission is 0.8648. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2620
_exptl_crystal_preparation       'mixture of components in isopropyl alcohol'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: iPrOH'
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.123
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            122286
_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         27.511
_diffrn_reflns_theta_min         2.218
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-III CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.938
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                11775
_reflns_number_total             13805
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.956
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 
;
 Flack x determined using 5009 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         13805
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      1.057
_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)+(0.0145P)²+11.2182P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0726
_refine_special_details          
;Crystal was collected for 60 second frames for a caluclated scan 

The detector was set at a distance of 42 mm.

Refined as a 2-component twin using OLEX2 GUI.,Twin
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.964(10)
 0.036(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Ternary CH refined with riding coordinates:
 C25(H25), C19(H19), C7(H7), C1(H1), C13(H13), C31(H31), C37(H37), C43(H43),
 C49(H49)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C30(H30A,H30B), C44(H44A,H44B), C48(H48A,H48B), C36(H36A,H36B),
 C17(H17A,H17B), C3(H3A,H3B), C27(H27A,H27B), C26(H26A,H26B), C21(H21A,H21B),
 C32(H32A,H32B), C9(H9A,H9B), C8(H8A,H8B), C15(H15A,H15B), C14(H14A,H14B),
 C20(H20A,H20B), C28(H28A,H28B), C12(H12A,H12B), C29(H29A,H29B), C35(H35A,H35B),
  C46(H46A,H46B), C5(H5A,H5B), C22(H22A,H22B), C18(H18A,H18B), C10(H10A,H10B),
 C50(H50A,H50B), C4(H4A,H4B), C6(H6A,H6B), C16(H16A,H16B), C47(H47A,H47B),
 C0AA(H0AA,H0AB), C45(H45A,H45B), C23(H23A,H23B), C41(H41A,H41B), C42(H42A,
 H42B), C24(H24A,H24B), C11(H11A,H11B), C38(H38A,H38B), C52(H52A,H52B),
 C34(H34A,H34B), C39(H39A,H39B), C40(H40A,H40B), C51(H51A,H51B), C53(H53A,H53B),
  C33(H33A,H33B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.62687(2) 0.41710(2) 0.48030(2) 0.01604(6) Uani 1 1 d . . . . .
Br1 Br 0.68450(2) 0.38994(6) 0.34928(4) 0.03279(15) Uani 1 1 d . . . . .
Br3 Br 0.56701(2) 0.41275(6) 0.60918(3) 0.03422(16) Uani 1 1 d . . . . .
Br2 Br 0.62781(2) 0.67512(4) 0.47919(7) 0.04015(15) Uani 1 1 d . . . . .
P1 P 0.73484(5) 0.45693(14) 0.59868(9) 0.0209(3) Uani 1 1 d . . . . .
P2 P 0.61275(5) 0.08038(12) 0.48517(11) 0.0247(3) Uani 1 1 d . . . . .
P3 P 0.52145(5) 0.46565(14) 0.35892(9) 0.0229(3) Uani 1 1 d . . . . .
O1 O 0.69267(14) 0.4223(4) 0.5542(2) 0.0230(9) Uani 1 1 d . . . . .
O2 O 0.62291(14) 0.2104(3) 0.4856(3) 0.0280(8) Uani 1 1 d . . . . .
O3 O 0.56149(14) 0.4199(4) 0.4050(2) 0.0253(9) Uani 1 1 d . . . . .
C2 C 0.7617(2) 0.6107(5) 0.4887(4) 0.0279(14) Uani 1 1 d . . . . .
H2A H 0.788885 0.562190 0.475852 0.033 Uiso 1 1 calc R . . . .
H2B H 0.734658 0.580142 0.461505 0.033 Uiso 1 1 calc R . . . .
C25 C 0.5514(2) 0.0567(5) 0.4651(4) 0.0298(15) Uani 1 1 d . . . . .
H25 H 0.545121 0.100863 0.418747 0.036 Uiso 1 1 calc R . . . .
C19 C 0.6467(2) 0.0113(5) 0.4122(4) 0.0262(14) Uani 1 1 d . . . . .
H19 H 0.645401 -0.075489 0.418649 0.031 Uiso 1 1 calc R . . . .
C30 C 0.5377(2) -0.0703(6) 0.4490(4) 0.0321(15) Uani 1 1 d . . . . .
H30A H 0.542068 -0.118413 0.493677 0.039 Uiso 1 1 calc R . . . .
H30B H 0.557814 -0.102327 0.409834 0.039 Uiso 1 1 calc R . . . .
C7 C 0.7830(2) 0.3555(5) 0.5790(3) 0.0264(13) Uani 1 1 d . . . . .
H7 H 0.804684 0.398810 0.546018 0.032 Uiso 1 1 calc R . . . .
C44 C 0.4878(2) 0.5999(5) 0.4725(4) 0.0357(16) Uani 1 1 d . . . . .
H44A H 0.513694 0.570716 0.502965 0.043 Uiso 1 1 calc R . . . .
H44B H 0.498760 0.669582 0.445339 0.043 Uiso 1 1 calc R . . . .
C48 C 0.4543(2) 0.3980(6) 0.4600(4) 0.0347(16) Uani 1 1 d . . . . .
H48A H 0.442101 0.340011 0.424632 0.042 Uiso 1 1 calc R . . . .
H48B H 0.479817 0.360573 0.487680 0.042 Uiso 1 1 calc R . . . .
C1 C 0.7526(2) 0.6026(5) 0.5718(3) 0.0255(13) Uani 1 1 d . . . . .
H1 H 0.725660 0.655047 0.582027 0.031 Uiso 1 1 calc R . . . .
C13 C 0.7206(2) 0.4543(5) 0.6958(3) 0.0238(13) Uani 1 1 d . . . . .
H13 H 0.749944 0.460222 0.724592 0.029 Uiso 1 1 calc R . . . .
C36 C 0.6706(2) -0.0466(6) 0.5862(4) 0.0362(16) Uani 1 1 d . . . . .
H36A H 0.675084 -0.107555 0.548244 0.043 Uiso 1 1 calc R . . . .
H36B H 0.695783 0.011614 0.580928 0.043 Uiso 1 1 calc R . . . .
C31 C 0.6237(2) 0.0137(6) 0.5746(4) 0.0298(15) Uani 1 1 d . . . . .
H31 H 0.599510 -0.047950 0.581476 0.036 Uiso 1 1 calc R . . . .
C17 C 0.6850(3) 0.3333(7) 0.7981(4) 0.0407(19) Uani 1 1 d . . . . .
H17A H 0.668657 0.259266 0.809050 0.049 Uiso 1 1 calc R . . . .
H17B H 0.713862 0.335127 0.827342 0.049 Uiso 1 1 calc R . . . .
C3 C 0.7707(2) 0.7382(5) 0.4662(4) 0.0345(16) Uani 1 1 d . . . . .
H3A H 0.777904 0.741426 0.413080 0.041 Uiso 1 1 calc R . . . .
H3B H 0.742390 0.785029 0.474774 0.041 Uiso 1 1 calc R . . . .
C27 C 0.4684(2) 0.1009(6) 0.4994(4) 0.0396(18) Uani 1 1 d . . . . .
H27A H 0.448297 0.131314 0.539063 0.047 Uiso 1 1 calc R . . . .
H27B H 0.463394 0.149875 0.455268 0.047 Uiso 1 1 calc R . . . .
C26 C 0.5191(2) 0.1100(6) 0.5232(4) 0.0334(15) Uani 1 1 d . . . . .
H26A H 0.523320 0.068566 0.570471 0.040 Uiso 1 1 calc R . . . .
H26B H 0.527187 0.193256 0.530812 0.040 Uiso 1 1 calc R . . . .
C21 C 0.6559(3) -0.0111(7) 0.2747(4) 0.0399(17) Uani 1 1 d . . . . .
H21A H 0.654477 -0.097476 0.278150 0.048 Uiso 1 1 calc R . . . .
H21B H 0.642983 0.012204 0.226547 0.048 Uiso 1 1 calc R . . . .
C32 C 0.6156(3) 0.1053(6) 0.6351(4) 0.0354(16) Uani 1 1 d . . . . .
H32A H 0.639040 0.167964 0.630602 0.043 Uiso 1 1 calc R . . . .
H32B H 0.584715 0.141213 0.628247 0.043 Uiso 1 1 calc R . . . .
C9 C 0.8494(2) 0.2315(6) 0.6268(4) 0.0347(16) Uani 1 1 d . . . . .
H9A H 0.873147 0.270987 0.596596 0.042 Uiso 1 1 calc R . . . .
H9B H 0.864446 0.203883 0.672451 0.042 Uiso 1 1 calc R . . . .
C8 C 0.8114(2) 0.3204(6) 0.6469(4) 0.0297(15) Uani 1 1 d . . . . .
H8A H 0.790564 0.285787 0.684160 0.036 Uiso 1 1 calc R . . . .
H8B H 0.825771 0.391010 0.668465 0.036 Uiso 1 1 calc R . . . .
C15 C 0.6767(3) 0.5520(7) 0.7993(4) 0.0439(19) Uani 1 1 d . . . . .
H15A H 0.705151 0.562500 0.828895 0.053 Uiso 1 1 calc R . . . .
H15B H 0.655203 0.616306 0.811762 0.053 Uiso 1 1 calc R . . . .
C14 C 0.6892(2) 0.5594(6) 0.7165(4) 0.0331(15) Uani 1 1 d . . . . .
H14A H 0.660667 0.557688 0.686566 0.040 Uiso 1 1 calc R . . . .
H14B H 0.705622 0.633649 0.706356 0.040 Uiso 1 1 calc R . . . .
C20 C 0.6267(2) 0.0429(6) 0.3364(4) 0.0330(15) Uani 1 1 d . . . . .
H20A H 0.594528 0.013750 0.332818 0.040 Uiso 1 1 calc R . . . .
H20B H 0.626055 0.128958 0.330703 0.040 Uiso 1 1 calc R . . . .
C28 C 0.4547(2) -0.0246(5) 0.4822(5) 0.0419(15) Uani 1 1 d . . . . .
H28A H 0.456334 -0.072297 0.527542 0.050 Uiso 1 1 calc R . . . .
H28B H 0.422490 -0.026710 0.463946 0.050 Uiso 1 1 calc R . . . .
C12 C 0.7659(3) 0.2511(6) 0.5351(4) 0.0419(19) Uani 1 1 d . . . . .
H12A H 0.751499 0.278871 0.488963 0.050 Uiso 1 1 calc R . . . .
H12B H 0.741917 0.209199 0.563734 0.050 Uiso 1 1 calc R . . . .
C29 C 0.4870(2) -0.0756(6) 0.4245(4) 0.0379(16) Uani 1 1 d . . . . .
H29A H 0.483291 -0.031624 0.378082 0.045 Uiso 1 1 calc R . . . .
H29B H 0.478299 -0.158021 0.415095 0.045 Uiso 1 1 calc R . . . .
C35 C 0.6730(3) -0.1022(6) 0.6625(4) 0.0399(17) Uani 1 1 d . . . . .
H35A H 0.703995 -0.137203 0.669699 0.048 Uiso 1 1 calc R . . . .
H35B H 0.649864 -0.165836 0.665688 0.048 Uiso 1 1 calc R . . . .
C37 C 0.5393(2) 0.5980(6) 0.3124(4) 0.0327(15) Uani 1 1 d . . . . .
H37 H 0.550743 0.649329 0.352950 0.039 Uiso 1 1 calc R . . . .
C43 C 0.4735(2) 0.5046(6) 0.4174(4) 0.0286(14) Uani 1 1 d . . . . .
H43 H 0.448152 0.536573 0.385850 0.034 Uiso 1 1 calc R . . . .
C46 C 0.4309(3) 0.5279(7) 0.5651(4) 0.051(2) Uani 1 1 d . . . . .
H46A H 0.456106 0.498884 0.597110 0.061 Uiso 1 1 calc R . . . .
H46B H 0.404565 0.550548 0.596717 0.061 Uiso 1 1 calc R . . . .
C5 C 0.8036(3) 0.7792(6) 0.5915(4) 0.0425(18) Uani 1 1 d . . . . .
H5A H 0.777521 0.829618 0.606838 0.051 Uiso 1 1 calc R . . . .
H5B H 0.831780 0.807310 0.616851 0.051 Uiso 1 1 calc R . . . .
C22 C 0.7061(3) 0.0284(7) 0.2797(4) 0.0422(18) Uani 1 1 d . . . . .
H22A H 0.724397 -0.010203 0.240629 0.051 Uiso 1 1 calc R . . . .
H22B H 0.707875 0.113993 0.271882 0.051 Uiso 1 1 calc R . . . .
C18 C 0.6967(2) 0.3391(6) 0.7157(4) 0.0327(15) Uani 1 1 d . . . . .
H18A H 0.717248 0.272945 0.702726 0.039 Uiso 1 1 calc R . . . .
H18B H 0.667926 0.331279 0.686658 0.039 Uiso 1 1 calc R . . . .
C10 C 0.8308(2) 0.1272(6) 0.5851(4) 0.0412(18) Uani 1 1 d . . . . .
H10A H 0.809670 0.081957 0.617052 0.049 Uiso 1 1 calc R . . . .
H10B H 0.856715 0.075508 0.570658 0.049 Uiso 1 1 calc R . . . .
C50 C 0.4596(2) 0.3723(7) 0.2550(4) 0.0419(18) Uani 1 1 d . . . . .
H50A H 0.465876 0.439366 0.222108 0.050 Uiso 1 1 calc R . . . .
H50B H 0.434346 0.395507 0.288758 0.050 Uiso 1 1 calc R . . . .
C4 C 0.8104(2) 0.7906(6) 0.5092(4) 0.0396(17) Uani 1 1 d . . . . .
H4A H 0.813410 0.874333 0.496386 0.048 Uiso 1 1 calc R . . . .
H4B H 0.839442 0.750835 0.495043 0.048 Uiso 1 1 calc R . . . .
C6 C 0.7938(2) 0.6534(5) 0.6152(4) 0.0311(14) Uani 1 1 d . . . . .
H6A H 0.786769 0.651631 0.668352 0.037 Uiso 1 1 calc R . . . .
H6B H 0.821581 0.604747 0.606525 0.037 Uiso 1 1 calc R . . . .
C16 C 0.6546(3) 0.4364(8) 0.8190(4) 0.050(2) Uani 1 1 d . . . . .
H16A H 0.624527 0.429614 0.793379 0.060 Uiso 1 1 calc R . . . .
H16B H 0.648581 0.434351 0.872510 0.060 Uiso 1 1 calc R . . . .
C47 C 0.4161(2) 0.4326(8) 0.5132(4) 0.051(2) Uani 1 1 d . . . . .
H47A H 0.388910 0.459463 0.484924 0.062 Uiso 1 1 calc R . . . .
H47B H 0.406757 0.363029 0.541964 0.062 Uiso 1 1 calc R . . . .
C0AA C 0.4477(3) 0.6343(7) 0.5219(4) 0.049(2) Uani 1 1 d . . . . .
H0AA H 0.422096 0.665741 0.491802 0.058 Uiso 1 1 calc R . . . .
H0AB H 0.457800 0.696161 0.556417 0.058 Uiso 1 1 calc R . . . .
C45 C 0.5377(3) 0.2776(9) 0.2644(6) 0.071(3) Uani 1 1 d . . . . .
H45A H 0.559389 0.249901 0.302728 0.085 Uiso 1 1 calc R . . . .
H45B H 0.555433 0.328789 0.230683 0.085 Uiso 1 1 calc R . . . .
C23 C 0.7263(2) -0.0019(7) 0.3541(4) 0.0403(17) Uani 1 1 d . . . . .
H23A H 0.758309 0.028253 0.357296 0.048 Uiso 1 1 calc R . . . .
H23B H 0.727413 -0.087989 0.359739 0.048 Uiso 1 1 calc R . . . .
C41 C 0.5191(3) 0.7840(7) 0.2441(5) 0.050(2) Uani 1 1 d . . . . .
H41A H 0.494342 0.820918 0.214521 0.060 Uiso 1 1 calc R . . . .
H41B H 0.526822 0.838058 0.284710 0.060 Uiso 1 1 calc R . . . .
C42 C 0.5005(2) 0.6698(6) 0.2768(4) 0.0359(16) Uani 1 1 d . . . . .
H42A H 0.485688 0.622971 0.237545 0.043 Uiso 1 1 calc R . . . .
H42B H 0.476644 0.688034 0.314112 0.043 Uiso 1 1 calc R . . . .
C24 C 0.6973(2) 0.0506(6) 0.4160(4) 0.0321(15) Uani 1 1 d . . . . .
H24A H 0.698741 0.136956 0.412940 0.039 Uiso 1 1 calc R . . . .
H24B H 0.710616 0.026801 0.463815 0.039 Uiso 1 1 calc R . . . .
C11 C 0.8050(3) 0.1673(7) 0.5170(4) 0.0446(19) Uani 1 1 d . . . . .
H11A H 0.792299 0.098179 0.491299 0.053 Uiso 1 1 calc R . . . .
H11B H 0.827013 0.206453 0.483327 0.053 Uiso 1 1 calc R . . . .
C38 C 0.5804(3) 0.5823(9) 0.2641(6) 0.074(3) Uani 1 1 d . . . . .
H38A H 0.572404 0.528418 0.223554 0.089 Uiso 1 1 calc R . . . .
H38B H 0.605681 0.545976 0.292899 0.089 Uiso 1 1 calc R . . . .
C52 C 0.4778(3) 0.1955(10) 0.1782(6) 0.073(3) Uani 1 1 d . . . . .
H52A H 0.487015 0.228897 0.130270 0.088 Uiso 1 1 calc R . . . .
H52B H 0.463060 0.118938 0.168221 0.088 Uiso 1 1 calc R . . . .
C34 C 0.6638(3) -0.0130(8) 0.7235(4) 0.047(2) Uani 1 1 d . . . . .
H34A H 0.662972 -0.053839 0.771405 0.057 Uiso 1 1 calc R . . . .
H34B H 0.689497 0.044251 0.724893 0.057 Uiso 1 1 calc R . . . .
C39 C 0.5973(3) 0.6961(8) 0.2323(6) 0.066(3) Uani 1 1 d . . . . .
H39A H 0.611936 0.742394 0.272001 0.079 Uiso 1 1 calc R . . . .
H39B H 0.621426 0.679020 0.195268 0.079 Uiso 1 1 calc R . . . .
C49 C 0.5022(3) 0.3471(7) 0.2993(5) 0.051(2) Uani 1 1 d . . . . .
H49 H 0.489813 0.290284 0.336154 0.061 Uiso 1 1 calc R . . . .
C40 C 0.5605(4) 0.7687(9) 0.1972(5) 0.067(3) Uani 1 1 d . . . . .
H40A H 0.573403 0.846680 0.185408 0.081 Uiso 1 1 calc R . . . .
H40B H 0.551099 0.731428 0.150468 0.081 Uiso 1 1 calc R . . . .
C51 C 0.4435(4) 0.2705(10) 0.2095(8) 0.100(5) Uani 1 1 d . . . . .
H51A H 0.422987 0.221920 0.240443 0.120 Uiso 1 1 calc R . . . .
H51B H 0.424451 0.301774 0.168792 0.120 Uiso 1 1 calc R . . . .
C53 C 0.5209(3) 0.1733(7) 0.2217(4) 0.0454(19) Uani 1 1 d . . . . .
H53A H 0.545704 0.148066 0.187635 0.054 Uiso 1 1 calc R . . . .
H53B H 0.515110 0.108273 0.256324 0.054 Uiso 1 1 calc R . . . .
C33 C 0.6184(3) 0.0516(7) 0.7118(4) 0.0465(19) Uani 1 1 d . . . . .
H33A H 0.615417 0.114206 0.749053 0.056 Uiso 1 1 calc R . . . .
H33B H 0.592346 -0.003550 0.718658 0.056 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
Ce1 Br1 2.9268(8) . ?
Ce1 Br3 2.9166(8) . ?
Ce1 Br2 2.9504(8) . ?
Ce1 O1 2.332(4) . ?
Ce1 O2 2.368(4) . ?
Ce1 O3 2.336(4) . ?
P1 O1 1.516(4) . ?
P1 C7 1.848(6) . ?
P1 C1 1.811(7) . ?
P1 C13 1.816(6) . ?
P2 O2 1.515(4) . ?
P2 C25 1.831(6) . ?
P2 C19 1.831(6) . ?
P2 C31 1.826(7) . ?
P3 O3 1.523(4) . ?
P3 C37 1.809(7) . ?
P3 C43 1.805(7) . ?
P3 C49 1.824(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.539(9) . ?
C2 C3 1.536(8) . ?
C25 H25 1.0000 . ?
C25 C30 1.533(9) . ?
C25 C26 1.539(9) . ?
C19 H19 1.0000 . ?
C19 C20 1.541(9) . ?
C19 C24 1.532(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.536(9) . ?
C7 H7 1.0000 . ?
C7 C8 1.536(8) . ?
C7 C12 1.520(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C43 1.537(10) . ?
C44 C0AA 1.520(10) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C43 1.548(9) . ?
C48 C47 1.521(10) . ?
C1 H1 1.0000 . ?
C1 C6 1.543(8) . ?
C13 H13 1.0000 . ?
C13 C14 1.551(9) . ?
C13 C18 1.531(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C31 1.538(9) . ?
C36 C35 1.530(10) . ?
C31 H31 1.0000 . ?
C31 C32 1.538(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.541(9) . ?
C17 C16 1.519(11) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.513(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C26 1.533(9) . ?
C27 C28 1.521(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C20 1.535(9) . ?
C21 C22 1.523(11) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.529(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.541(9) . ?
C9 C10 1.513(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C14 1.553(10) . ?
C15 C16 1.511(11) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.520(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.520(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C34 1.531(11) . ?
C37 H37 1.0000 . ?
C37 C42 1.534(9) . ?
C37 C38 1.491(10) . ?
C43 H43 1.0000 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.505(12) . ?
C46 C0AA 1.527(11) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.516(11) . ?
C5 C6 1.528(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.516(10) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.517(10) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C49 1.500(9) . ?
C50 C51 1.502(11) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C0AA H0AA 0.9900 . ?
C0AA H0AB 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C49 1.447(11) . ?
C45 C53 1.504(10) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.526(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.533(10) . ?
C41 C40 1.481(12) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.505(12) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C51 1.429(14) . ?
C52 C53 1.499(12) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.522(11) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.494(13) . ?
C49 H49 1.0000 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 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
Br1 Ce1 Br2 95.47(3) . . ?
Br3 Ce1 Br1 172.78(2) . . ?
Br3 Ce1 Br2 91.61(3) . . ?
O1 Ce1 Br1 90.50(10) . . ?
O1 Ce1 Br3 91.16(10) . . ?
O1 Ce1 Br2 88.33(11) . . ?
O1 Ce1 O2 92.37(16) . . ?
O1 Ce1 O3 177.66(14) . . ?
O2 Ce1 Br1 87.42(13) . . ?
O2 Ce1 Br3 85.48(13) . . ?
O2 Ce1 Br2 177.02(12) . . ?
O3 Ce1 Br1 89.08(11) . . ?
O3 Ce1 Br3 89.55(11) . . ?
O3 Ce1 Br2 89.42(11) . . ?
O3 Ce1 O2 89.91(16) . . ?
O1 P1 C7 109.8(3) . . ?
O1 P1 C1 108.9(3) . . ?
O1 P1 C13 109.4(3) . . ?
C1 P1 C7 108.2(3) . . ?
C1 P1 C13 110.0(3) . . ?
C13 P1 C7 110.5(3) . . ?
O2 P2 C25 109.5(3) . . ?
O2 P2 C19 108.8(3) . . ?
O2 P2 C31 111.8(3) . . ?
C25 P2 C19 108.1(3) . . ?
C31 P2 C25 106.5(3) . . ?
C31 P2 C19 112.0(3) . . ?
O3 P3 C37 109.2(3) . . ?
O3 P3 C43 110.1(3) . . ?
O3 P3 C49 107.8(3) . . ?
C37 P3 C49 115.5(4) . . ?
C43 P3 C37 106.8(3) . . ?
C43 P3 C49 107.4(3) . . ?
P1 O1 Ce1 166.2(3) . . ?
P2 O2 Ce1 171.2(3) . . ?
P3 O3 Ce1 160.7(3) . . ?
H2A C2 H2B 108.1 . . ?
C1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
C3 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
C3 C2 C1 110.4(5) . . ?
P2 C25 H25 105.7 . . ?
C30 C25 P2 115.3(4) . . ?
C30 C25 H25 105.7 . . ?
C30 C25 C26 110.5(5) . . ?
C26 C25 P2 113.1(4) . . ?
C26 C25 H25 105.7 . . ?
P2 C19 H19 108.8 . . ?
C20 C19 P2 110.3(4) . . ?
C20 C19 H19 108.8 . . ?
C24 C19 P2 110.7(4) . . ?
C24 C19 H19 108.8 . . ?
C24 C19 C20 109.3(5) . . ?
C25 C30 H30A 109.7 . . ?
C25 C30 H30B 109.7 . . ?
C25 C30 C29 109.8(5) . . ?
H30A C30 H30B 108.2 . . ?
C29 C30 H30A 109.7 . . ?
C29 C30 H30B 109.7 . . ?
P1 C7 H7 106.1 . . ?
C8 C7 P1 114.2(4) . . ?
C8 C7 H7 106.1 . . ?
C12 C7 P1 110.4(5) . . ?
C12 C7 H7 106.1 . . ?
C12 C7 C8 113.1(5) . . ?
H44A C44 H44B 108.0 . . ?
C43 C44 H44A 109.4 . . ?
C43 C44 H44B 109.4 . . ?
C0AA C44 H44A 109.4 . . ?
C0AA C44 H44B 109.4 . . ?
C0AA C44 C43 111.4(6) . . ?
H48A C48 H48B 107.9 . . ?
C43 C48 H48A 109.2 . . ?
C43 C48 H48B 109.2 . . ?
C47 C48 H48A 109.2 . . ?
C47 C48 H48B 109.2 . . ?
C47 C48 C43 112.0(6) . . ?
P1 C1 H1 106.3 . . ?
C2 C1 P1 111.7(4) . . ?
C2 C1 H1 106.3 . . ?
C2 C1 C6 110.3(5) . . ?
C6 C1 P1 115.3(4) . . ?
C6 C1 H1 106.3 . . ?
P1 C13 H13 108.5 . . ?
C14 C13 P1 110.9(4) . . ?
C14 C13 H13 108.5 . . ?
C18 C13 P1 110.3(4) . . ?
C18 C13 H13 108.5 . . ?
C18 C13 C14 110.2(5) . . ?
H36A C36 H36B 108.1 . . ?
C31 C36 H36A 109.6 . . ?
C31 C36 H36B 109.6 . . ?
C35 C36 H36A 109.6 . . ?
C35 C36 H36B 109.6 . . ?
C35 C36 C31 110.5(6) . . ?
P2 C31 H31 106.5 . . ?
C36 C31 P2 117.5(5) . . ?
C36 C31 H31 106.5 . . ?
C36 C31 C32 110.0(6) . . ?
C32 C31 P2 109.1(4) . . ?
C32 C31 H31 106.5 . . ?
H17A C17 H17B 108.2 . . ?
C18 C17 H17A 109.7 . . ?
C18 C17 H17B 109.7 . . ?
C16 C17 H17A 109.7 . . ?
C16 C17 H17B 109.7 . . ?
C16 C17 C18 109.8(6) . . ?
C2 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 C2 111.4(5) . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H27A C27 H27B 107.9 . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
C28 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C28 C27 C26 111.8(6) . . ?
C25 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
C27 C26 C25 111.1(6) . . ?
C27 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
H21A C21 H21B 108.0 . . ?
C20 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C22 C21 C20 111.2(6) . . ?
C31 C32 H32A 109.2 . . ?
C31 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
C33 C32 C31 111.8(6) . . ?
C33 C32 H32A 109.2 . . ?
C33 C32 H32B 109.2 . . ?
H9A C9 H9B 107.8 . . ?
C8 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
C10 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C10 C9 C8 112.7(5) . . ?
C7 C8 C9 111.3(6) . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
H15A C15 H15B 107.9 . . ?
C14 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C16 C15 C14 112.1(6) . . ?
C13 C14 C15 109.3(6) . . ?
C13 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
C15 C14 H14A 109.8 . . ?
C15 C14 H14B 109.8 . . ?
H14A C14 H14B 108.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C21 C20 C19 110.8(6) . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C27 C28 H28A 109.6 . . ?
C27 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 C27 110.2(6) . . ?
C29 C28 H28A 109.6 . . ?
C29 C28 H28B 109.6 . . ?
C7 C12 H12A 109.3 . . ?
C7 C12 H12B 109.3 . . ?
C7 C12 C11 111.5(6) . . ?
H12A C12 H12B 108.0 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C30 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
C28 C29 C30 111.8(6) . . ?
C28 C29 H29A 109.3 . . ?
C28 C29 H29B 109.3 . . ?
H29A C29 H29B 107.9 . . ?
C36 C35 H35A 109.2 . . ?
C36 C35 H35B 109.2 . . ?
C36 C35 C34 111.9(6) . . ?
H35A C35 H35B 107.9 . . ?
C34 C35 H35A 109.2 . . ?
C34 C35 H35B 109.2 . . ?
P3 C37 H37 103.9 . . ?
C42 C37 P3 115.9(5) . . ?
C42 C37 H37 103.9 . . ?
C38 C37 P3 113.8(5) . . ?
C38 C37 H37 103.9 . . ?
C38 C37 C42 113.5(6) . . ?
P3 C43 H43 108.3 . . ?
C44 C43 P3 110.6(4) . . ?
C44 C43 C48 109.1(5) . . ?
C44 C43 H43 108.3 . . ?
C48 C43 P3 112.1(5) . . ?
C48 C43 H43 108.3 . . ?
H46A C46 H46B 108.1 . . ?
C47 C46 H46A 109.6 . . ?
C47 C46 H46B 109.6 . . ?
C47 C46 C0AA 110.1(7) . . ?
C0AA C46 H46A 109.6 . . ?
C0AA C46 H46B 109.6 . . ?
H5A C5 H5B 107.8 . . ?
C4 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
C4 C5 C6 112.5(6) . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 C21 110.6(6) . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C13 C18 C17 111.5(6) . . ?
C13 C18 H18A 109.3 . . ?
C13 C18 H18B 109.3 . . ?
C17 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
C9 C10 C11 110.3(6) . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
H50A C50 H50B 107.7 . . ?
C49 C50 H50A 108.8 . . ?
C49 C50 H50B 108.8 . . ?
C49 C50 C51 113.7(7) . . ?
C51 C50 H50A 108.8 . . ?
C51 C50 H50B 108.8 . . ?
C3 C4 C5 112.3(6) . . ?
C3 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
C5 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
H4A C4 H4B 107.9 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C5 C6 C1 110.7(5) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C15 C16 C17 112.0(6) . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C48 C47 H47A 109.1 . . ?
C48 C47 H47B 109.1 . . ?
C46 C47 C48 112.4(6) . . ?
C46 C47 H47A 109.1 . . ?
C46 C47 H47B 109.1 . . ?
H47A C47 H47B 107.8 . . ?
C44 C0AA C46 110.0(6) . . ?
C44 C0AA H0AA 109.7 . . ?
C44 C0AA H0AB 109.7 . . ?
C46 C0AA H0AA 109.7 . . ?
C46 C0AA H0AB 109.7 . . ?
H0AA C0AA H0AB 108.2 . . ?
H45A C45 H45B 107.4 . . ?
C49 C45 H45A 108.4 . . ?
C49 C45 H45B 108.4 . . ?
C49 C45 C53 115.6(7) . . ?
C53 C45 H45A 108.4 . . ?
C53 C45 H45B 108.4 . . ?
C22 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C22 C23 C24 111.0(6) . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H41A C41 H41B 107.6 . . ?
C42 C41 H41A 108.7 . . ?
C42 C41 H41B 108.7 . . ?
C40 C41 H41A 108.7 . . ?
C40 C41 H41B 108.7 . . ?
C40 C41 C42 114.1(7) . . ?
C37 C42 H42A 109.4 . . ?
C37 C42 H42B 109.4 . . ?
C41 C42 C37 111.3(6) . . ?
C41 C42 H42A 109.4 . . ?
C41 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C19 C24 H24A 109.2 . . ?
C19 C24 H24B 109.2 . . ?
C23 C24 C19 112.1(6) . . ?
C23 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C10 C11 C12 112.3(6) . . ?
C10 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
C37 C38 H38A 109.1 . . ?
C37 C38 H38B 109.1 . . ?
C37 C38 C39 112.5(7) . . ?
H38A C38 H38B 107.8 . . ?
C39 C38 H38A 109.1 . . ?
C39 C38 H38B 109.1 . . ?
H52A C52 H52B 107.2 . . ?
C51 C52 H52A 107.8 . . ?
C51 C52 H52B 107.8 . . ?
C51 C52 C53 118.0(8) . . ?
C53 C52 H52A 107.8 . . ?
C53 C52 H52B 107.8 . . ?
C35 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
H34A C34 H34B 107.9 . . ?
C33 C34 C35 111.8(6) . . ?
C33 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
C38 C39 H39A 108.7 . . ?
C38 C39 H39B 108.7 . . ?
H39A C39 H39B 107.6 . . ?
C40 C39 C38 114.4(8) . . ?
C40 C39 H39A 108.7 . . ?
C40 C39 H39B 108.7 . . ?
P3 C49 H49 101.1 . . ?
C50 C49 P3 115.4(5) . . ?
C50 C49 H49 101.1 . . ?
C45 C49 P3 116.9(6) . . ?
C45 C49 C50 116.9(7) . . ?
C45 C49 H49 101.1 . . ?
C41 C40 C39 113.3(7) . . ?
C41 C40 H40A 108.9 . . ?
C41 C40 H40B 108.9 . . ?
C39 C40 H40A 108.9 . . ?
C39 C40 H40B 108.9 . . ?
H40A C40 H40B 107.7 . . ?
C50 C51 H51A 107.8 . . ?
C50 C51 H51B 107.8 . . ?
C52 C51 C50 118.1(8) . . ?
C52 C51 H51A 107.8 . . ?
C52 C51 H51B 107.8 . . ?
H51A C51 H51B 107.1 . . ?
C45 C53 H53A 108.7 . . ?
C45 C53 H53B 108.7 . . ?
C52 C53 C45 114.1(7) . . ?
C52 C53 H53A 108.7 . . ?
C52 C53 H53B 108.7 . . ?
H53A C53 H53B 107.6 . . ?
C32 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
C34 C33 C32 111.6(7) . . ?
C34 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?

_olex2_exptl_crystal_mounting_method 'nylon lopp'
_olex2_submission_original_sample_id cjw63
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.964(10)
2 0.036(10)
####################################################################### 
# 
# 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_save_a
_database_code_depnum_ccdc_archive 'CCDC 1959747'
loop_
_audit_author_name
_audit_author_address
'Cory Windorff'
;Florida State University 
United States of America
;
_audit_update_record             
;
2019-10-16 deposited with the CCDC.	2020-02-05 downloaded from the CCDC.
;
_audit_creation_date             2019-06-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H99 Br3 La O3 P3'
_chemical_formula_sum            'C54 H99 Br3 La O3 P3'
_chemical_formula_weight         1267.88
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   28.8790(16)
_cell_length_b                   11.4223(7)
_cell_length_c                   18.2083(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6006.3(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.476
_cell_measurement_theta_min      2.534
_shelx_estimated_absorpt_T_max   0.672
_shelx_estimated_absorpt_T_min   0.519
_exptl_absorpt_coefficient_mu    2.824
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0828 before and 0.0692 after correction. The Ratio of minimum to maximum transmission is 0.8903. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2616
_exptl_crystal_preparation       'combining reagents in iPrOH'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: iPrOH'
_exptl_crystal_size_max          0.267
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.153
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            109745
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         27.545
_diffrn_reflns_theta_min         2.220
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-III CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.938
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                11489
_reflns_number_total             13561
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.018(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         13561
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0056P)²+8.3987P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0620
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.982(9)
 0.018(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Ternary CH refined with riding coordinates:
 C1(H1), C7(H7), C13(H13), C19(H19), C25(H25), C31(H31), C37(H37), C43(H43),
 C49(H49)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B),
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C20(H20A,H20B),
  C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C26(H26A,
 H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B),
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B),
  C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,
 H42B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B),
 C48(H48A,H48B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B),
  C54(H54A,H54B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.37299(2) 0.41935(2) 0.48378(2) 0.01405(6) Uani 1 1 d . . . . .
Br1 Br 0.43318(2) 0.41439(6) 0.61373(3) 0.03313(15) Uani 1 1 d . . . . .
Br2 Br 0.31540(2) 0.39191(6) 0.35159(3) 0.03176(15) Uani 1 1 d . . . . .
Br3 Br 0.37209(2) 0.67892(4) 0.48383(7) 0.04095(14) Uani 1 1 d . . . . .
P1 P 0.26428(5) 0.45799(13) 0.60236(8) 0.0187(3) Uani 1 1 d . . . . .
P2 P 0.47938(5) 0.46546(13) 0.36221(9) 0.0205(3) Uani 1 1 d . . . . .
P3 P 0.38695(4) 0.08122(11) 0.48889(11) 0.0215(3) Uani 1 1 d . . . . .
O1 O 0.30653(13) 0.4241(3) 0.5583(2) 0.0225(9) Uani 1 1 d . . . . .
O2 O 0.43926(12) 0.4208(3) 0.4077(2) 0.0232(9) Uani 1 1 d . . . . .
O3 O 0.37681(13) 0.2112(3) 0.4897(3) 0.0246(8) Uani 1 1 d . . . . .
C1 C 0.27840(18) 0.4562(5) 0.6995(3) 0.0200(11) Uani 1 1 d . . . . .
H1 H 0.248988 0.461615 0.728303 0.024 Uiso 1 1 calc R . . . .
C2 C 0.3096(2) 0.5600(6) 0.7207(3) 0.0334(15) Uani 1 1 d . . . . .
H2A H 0.338235 0.558329 0.690772 0.040 Uiso 1 1 calc R . . . .
H2B H 0.293289 0.634475 0.710593 0.040 Uiso 1 1 calc R . . . .
C3 C 0.3221(2) 0.5530(6) 0.8024(4) 0.0412(17) Uani 1 1 d . . . . .
H3A H 0.343359 0.618118 0.814876 0.049 Uiso 1 1 calc R . . . .
H3B H 0.293641 0.562580 0.832134 0.049 Uiso 1 1 calc R . . . .
C4 C 0.3447(2) 0.4390(7) 0.8218(4) 0.0453(19) Uani 1 1 d . . . . .
H4A H 0.351016 0.436983 0.875229 0.054 Uiso 1 1 calc R . . . .
H4B H 0.374710 0.432740 0.795752 0.054 Uiso 1 1 calc R . . . .
C5 C 0.3144(2) 0.3356(7) 0.8012(3) 0.0358(17) Uani 1 1 d . . . . .
H5A H 0.285522 0.337551 0.830462 0.043 Uiso 1 1 calc R . . . .
H5B H 0.330849 0.261694 0.812458 0.043 Uiso 1 1 calc R . . . .
C6 C 0.3027(2) 0.3404(5) 0.7191(3) 0.0307(14) Uani 1 1 d . . . . .
H6A H 0.282219 0.273881 0.706323 0.037 Uiso 1 1 calc R . . . .
H6B H 0.331489 0.332889 0.689959 0.037 Uiso 1 1 calc R . . . .
C7 C 0.2166(2) 0.3568(5) 0.5829(3) 0.0256(13) Uani 1 1 d . . . . .
H7 H 0.194828 0.399638 0.549728 0.031 Uiso 1 1 calc R . . . .
C8 C 0.2343(2) 0.2518(6) 0.5392(4) 0.0398(17) Uani 1 1 d . . . . .
H8A H 0.248970 0.279562 0.493310 0.048 Uiso 1 1 calc R . . . .
H8B H 0.258072 0.210090 0.568339 0.048 Uiso 1 1 calc R . . . .
C9 C 0.1952(2) 0.1676(6) 0.5205(4) 0.0428(17) Uani 1 1 d . . . . .
H9A H 0.173303 0.206626 0.486574 0.051 Uiso 1 1 calc R . . . .
H9B H 0.208165 0.098459 0.494955 0.051 Uiso 1 1 calc R . . . .
C10 C 0.1694(2) 0.1279(5) 0.5882(4) 0.0366(16) Uani 1 1 d . . . . .
H10A H 0.143762 0.075279 0.573701 0.044 Uiso 1 1 calc R . . . .
H10B H 0.190664 0.083402 0.620501 0.044 Uiso 1 1 calc R . . . .
C11 C 0.1503(2) 0.2316(5) 0.6293(4) 0.0321(15) Uani 1 1 d . . . . .
H11A H 0.134968 0.204061 0.674711 0.038 Uiso 1 1 calc R . . . .
H11B H 0.126715 0.271014 0.598576 0.038 Uiso 1 1 calc R . . . .
C12 C 0.1885(2) 0.3200(6) 0.6495(3) 0.0278(14) Uani 1 1 d . . . . .
H12A H 0.174122 0.390118 0.671861 0.033 Uiso 1 1 calc R . . . .
H12B H 0.209372 0.284437 0.686353 0.033 Uiso 1 1 calc R . . . .
C13 C 0.24655(19) 0.6033(5) 0.5759(3) 0.0227(12) Uani 1 1 d . . . . .
H13 H 0.273350 0.655945 0.586772 0.027 Uiso 1 1 calc R . . . .
C14 C 0.23805(19) 0.6120(4) 0.4928(4) 0.0266(13) Uani 1 1 d . . . . .
H14A H 0.265449 0.582160 0.465973 0.032 Uiso 1 1 calc R . . . .
H14B H 0.211093 0.562999 0.479180 0.032 Uiso 1 1 calc R . . . .
C15 C 0.2289(2) 0.7389(5) 0.4707(3) 0.0333(15) Uani 1 1 d . . . . .
H15A H 0.257048 0.786181 0.480046 0.040 Uiso 1 1 calc R . . . .
H15B H 0.222091 0.742525 0.417494 0.040 Uiso 1 1 calc R . . . .
C16 C 0.1885(2) 0.7904(5) 0.5133(4) 0.0383(17) Uani 1 1 d . . . . .
H16A H 0.185121 0.874150 0.500333 0.046 Uiso 1 1 calc R . . . .
H16B H 0.159687 0.749658 0.498940 0.046 Uiso 1 1 calc R . . . .
C17 C 0.1951(2) 0.7796(5) 0.5954(4) 0.0407(17) Uani 1 1 d . . . . .
H17A H 0.166739 0.807073 0.620620 0.049 Uiso 1 1 calc R . . . .
H17B H 0.221069 0.830357 0.610935 0.049 Uiso 1 1 calc R . . . .
C18 C 0.2052(2) 0.6528(5) 0.6185(4) 0.0307(14) Uani 1 1 d . . . . .
H18A H 0.211939 0.650241 0.671748 0.037 Uiso 1 1 calc R . . . .
H18B H 0.177575 0.603711 0.609132 0.037 Uiso 1 1 calc R . . . .
C19 C 0.4617(2) 0.5969(6) 0.3147(4) 0.0404(17) Uani 1 1 d . . . . .
H19 H 0.450417 0.648044 0.355482 0.048 Uiso 1 1 calc R . . . .
C20 C 0.5001(2) 0.6696(5) 0.2806(4) 0.0310(14) Uani 1 1 d . . . . .
H20A H 0.515814 0.623071 0.242114 0.037 Uiso 1 1 calc R . . . .
H20B H 0.523270 0.689205 0.318749 0.037 Uiso 1 1 calc R . . . .
C21 C 0.4813(3) 0.7836(7) 0.2465(5) 0.056(2) Uani 1 1 d . . . . .
H21A H 0.474720 0.839610 0.286675 0.067 Uiso 1 1 calc R . . . .
H21B H 0.505802 0.818268 0.215413 0.067 Uiso 1 1 calc R . . . .
C22 C 0.4403(3) 0.7708(8) 0.2030(5) 0.073(3) Uani 1 1 d . . . . .
H22A H 0.449074 0.737589 0.154795 0.088 Uiso 1 1 calc R . . . .
H22B H 0.427062 0.849494 0.194075 0.088 Uiso 1 1 calc R . . . .
C23 C 0.4036(3) 0.6955(7) 0.2357(5) 0.062(2) Uani 1 1 d . . . . .
H23A H 0.380714 0.676155 0.197116 0.075 Uiso 1 1 calc R . . . .
H23B H 0.387299 0.740794 0.274225 0.075 Uiso 1 1 calc R . . . .
C24 C 0.4210(3) 0.5838(9) 0.2688(6) 0.088(4) Uani 1 1 d . . . . .
H24A H 0.395936 0.548773 0.298681 0.106 Uiso 1 1 calc R . . . .
H24B H 0.428296 0.528330 0.228691 0.106 Uiso 1 1 calc R . . . .
C25 C 0.4989(2) 0.3457(6) 0.3046(4) 0.0428(18) Uani 1 1 d . . . . .
H25 H 0.510490 0.287820 0.341446 0.051 Uiso 1 1 calc R . . . .
C26 C 0.5419(2) 0.3711(6) 0.2599(4) 0.0375(16) Uani 1 1 d . . . . .
H26A H 0.535513 0.436997 0.226074 0.045 Uiso 1 1 calc R . . . .
H26B H 0.567141 0.395553 0.293372 0.045 Uiso 1 1 calc R . . . .
C27 C 0.5578(3) 0.2676(9) 0.2161(6) 0.088(4) Uani 1 1 d . . . . .
H27A H 0.578679 0.296426 0.176988 0.106 Uiso 1 1 calc R . . . .
H27B H 0.576436 0.216986 0.248824 0.106 Uiso 1 1 calc R . . . .
C28 C 0.5235(3) 0.1965(9) 0.1825(5) 0.071(3) Uani 1 1 d . . . . .
H28A H 0.537661 0.119850 0.170741 0.085 Uiso 1 1 calc R . . . .
H28B H 0.514644 0.233459 0.135309 0.085 Uiso 1 1 calc R . . . .
C29 C 0.4800(2) 0.1743(6) 0.2256(4) 0.0452(18) Uani 1 1 d . . . . .
H29A H 0.455320 0.148203 0.191534 0.054 Uiso 1 1 calc R . . . .
H29B H 0.485717 0.110234 0.261000 0.054 Uiso 1 1 calc R . . . .
C30 C 0.4635(3) 0.2798(7) 0.2664(5) 0.061(3) Uani 1 1 d . . . . .
H30A H 0.447854 0.332753 0.231202 0.074 Uiso 1 1 calc R . . . .
H30B H 0.440019 0.254482 0.302753 0.074 Uiso 1 1 calc R . . . .
C31 C 0.52705(19) 0.5059(5) 0.4208(3) 0.0251(13) Uani 1 1 d . . . . .
H31 H 0.552524 0.538283 0.389672 0.030 Uiso 1 1 calc R . . . .
C32 C 0.5118(2) 0.6002(5) 0.4757(4) 0.0316(15) Uani 1 1 d . . . . .
H32A H 0.500587 0.669572 0.448416 0.038 Uiso 1 1 calc R . . . .
H32B H 0.485874 0.569820 0.505644 0.038 Uiso 1 1 calc R . . . .
C33 C 0.5512(3) 0.6362(6) 0.5259(4) 0.0447(18) Uani 1 1 d . . . . .
H33A H 0.540627 0.698395 0.559794 0.054 Uiso 1 1 calc R . . . .
H33B H 0.577179 0.667694 0.496305 0.054 Uiso 1 1 calc R . . . .
C34 C 0.5677(3) 0.5302(6) 0.5698(4) 0.0446(18) Uani 1 1 d . . . . .
H34A H 0.593424 0.553260 0.602608 0.053 Uiso 1 1 calc R . . . .
H34B H 0.541994 0.500309 0.600625 0.053 Uiso 1 1 calc R . . . .
C35 C 0.5838(2) 0.4349(7) 0.5176(4) 0.0461(19) Uani 1 1 d . . . . .
H35A H 0.611081 0.463064 0.489787 0.055 Uiso 1 1 calc R . . . .
H35B H 0.593329 0.365245 0.546179 0.055 Uiso 1 1 calc R . . . .
C36 C 0.5459(2) 0.4007(5) 0.4642(3) 0.0306(15) Uani 1 1 d . . . . .
H36A H 0.520157 0.363899 0.491751 0.037 Uiso 1 1 calc R . . . .
H36B H 0.558172 0.341966 0.429315 0.037 Uiso 1 1 calc R . . . .
C37 C 0.44840(18) 0.0582(4) 0.4696(3) 0.0252(14) Uani 1 1 d . . . . .
H37 H 0.454884 0.102113 0.423251 0.030 Uiso 1 1 calc R . . . .
C38 C 0.48016(19) 0.1115(5) 0.5276(3) 0.0299(14) Uani 1 1 d . . . . .
H38A H 0.475830 0.069982 0.574838 0.036 Uiso 1 1 calc R . . . .
H38B H 0.471915 0.194763 0.535068 0.036 Uiso 1 1 calc R . . . .
C39 C 0.5311(2) 0.1023(5) 0.5037(4) 0.0356(16) Uani 1 1 d . . . . .
H39A H 0.536062 0.151114 0.459448 0.043 Uiso 1 1 calc R . . . .
H39B H 0.551191 0.133211 0.543304 0.043 Uiso 1 1 calc R . . . .
C40 C 0.54481(19) -0.0231(5) 0.4870(5) 0.0372(14) Uani 1 1 d . . . . .
H40A H 0.542857 -0.070751 0.532274 0.045 Uiso 1 1 calc R . . . .
H40B H 0.577206 -0.025385 0.469209 0.045 Uiso 1 1 calc R . . . .
C41 C 0.5128(2) -0.0741(5) 0.4286(4) 0.0335(15) Uani 1 1 d . . . . .
H41A H 0.521585 -0.156378 0.418813 0.040 Uiso 1 1 calc R . . . .
H41B H 0.516312 -0.029360 0.382414 0.040 Uiso 1 1 calc R . . . .
C42 C 0.46189(19) -0.0692(5) 0.4539(3) 0.0288(13) Uani 1 1 d . . . . .
H42A H 0.441585 -0.101717 0.415129 0.035 Uiso 1 1 calc R . . . .
H42B H 0.457863 -0.116950 0.498827 0.035 Uiso 1 1 calc R . . . .
C43 C 0.3537(2) 0.0124(5) 0.4160(3) 0.0234(13) Uani 1 1 d . . . . .
H43 H 0.355019 -0.074480 0.422641 0.028 Uiso 1 1 calc R . . . .
C44 C 0.37326(19) 0.0430(5) 0.3403(3) 0.0267(13) Uani 1 1 d . . . . .
H44A H 0.373889 0.129202 0.334514 0.032 Uiso 1 1 calc R . . . .
H44B H 0.405485 0.014031 0.336724 0.032 Uiso 1 1 calc R . . . .
C45 C 0.3443(2) -0.0107(6) 0.2788(4) 0.0356(16) Uani 1 1 d . . . . .
H45A H 0.357356 0.013047 0.230696 0.043 Uiso 1 1 calc R . . . .
H45B H 0.345897 -0.097093 0.282029 0.043 Uiso 1 1 calc R . . . .
C46 C 0.2942(2) 0.0282(6) 0.2834(4) 0.0375(16) Uani 1 1 d . . . . .
H46A H 0.292312 0.113733 0.275139 0.045 Uiso 1 1 calc R . . . .
H46B H 0.276024 -0.011181 0.244524 0.045 Uiso 1 1 calc R . . . .
C47 C 0.2739(2) -0.0011(6) 0.3576(4) 0.0373(16) Uani 1 1 d . . . . .
H47A H 0.272680 -0.087171 0.363475 0.045 Uiso 1 1 calc R . . . .
H47B H 0.241887 0.029357 0.360395 0.045 Uiso 1 1 calc R . . . .
C48 C 0.3027(2) 0.0516(5) 0.4196(3) 0.0299(14) Uani 1 1 d . . . . .
H48A H 0.289287 0.027614 0.467359 0.036 Uiso 1 1 calc R . . . .
H48B H 0.301168 0.138066 0.416617 0.036 Uiso 1 1 calc R . . . .
C49 C 0.3756(2) 0.0151(5) 0.5786(3) 0.0250(13) Uani 1 1 d . . . . .
H49 H 0.399678 -0.046909 0.585683 0.030 Uiso 1 1 calc R . . . .
C50 C 0.3287(2) -0.0446(5) 0.5896(3) 0.0306(14) Uani 1 1 d . . . . .
H50A H 0.303587 0.013794 0.584187 0.037 Uiso 1 1 calc R . . . .
H50B H 0.324324 -0.105703 0.551739 0.037 Uiso 1 1 calc R . . . .
C51 C 0.3263(2) -0.0999(6) 0.6658(4) 0.0353(15) Uani 1 1 d . . . . .
H51A H 0.295211 -0.134843 0.672965 0.042 Uiso 1 1 calc R . . . .
H51B H 0.349402 -0.163564 0.669142 0.042 Uiso 1 1 calc R . . . .
C52 C 0.3353(2) -0.0113(7) 0.7267(4) 0.0436(18) Uani 1 1 d . . . . .
H52A H 0.309721 0.046329 0.728059 0.052 Uiso 1 1 calc R . . . .
H52B H 0.336026 -0.052289 0.774644 0.052 Uiso 1 1 calc R . . . .
C53 C 0.3809(2) 0.0524(6) 0.7150(4) 0.0425(17) Uani 1 1 d . . . . .
H53A H 0.384129 0.115041 0.752280 0.051 Uiso 1 1 calc R . . . .
H53B H 0.406868 -0.003225 0.721745 0.051 Uiso 1 1 calc R . . . .
C54 C 0.3837(2) 0.1057(5) 0.6389(3) 0.0294(14) Uani 1 1 d . . . . .
H54A H 0.414553 0.141733 0.632100 0.035 Uiso 1 1 calc R . . . .
H54B H 0.360161 0.168429 0.634529 0.035 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
La1 Br1 2.9365(7) . ?
La1 Br2 2.9425(7) . ?
La1 Br3 2.9649(5) . ?
La1 O1 2.351(4) . ?
La1 O2 2.363(4) . ?
La1 O3 2.382(3) . ?
P1 O1 1.511(4) . ?
P1 C1 1.816(5) . ?
P1 C7 1.832(6) . ?
P1 C13 1.803(6) . ?
P2 O2 1.513(4) . ?
P2 C19 1.806(7) . ?
P2 C25 1.814(6) . ?
P2 C31 1.802(6) . ?
P3 O3 1.513(3) . ?
P3 C37 1.828(5) . ?
P3 C43 1.817(6) . ?
P3 C49 1.830(6) . ?
C1 H1 1.0000 . ?
C1 C2 1.538(8) . ?
C1 C6 1.539(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.534(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.499(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.516(10) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.535(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7 1.0000 . ?
C7 C8 1.526(8) . ?
C7 C12 1.519(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.521(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.509(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.506(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.539(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13 1.0000 . ?
C13 C14 1.536(8) . ?
C13 C18 1.532(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.527(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.519(9) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.511(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.536(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19 1.0000 . ?
C19 C20 1.517(8) . ?
C19 C24 1.450(10) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.541(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.432(11) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.488(11) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.498(11) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25 1.0000 . ?
C25 C26 1.512(8) . ?
C25 C30 1.449(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.498(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.419(12) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.502(11) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.494(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31 1.0000 . ?
C31 C32 1.533(8) . ?
C31 C36 1.537(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.517(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.527(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.519(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.515(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37 1.0000 . ?
C37 C38 1.525(8) . ?
C37 C42 1.533(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.538(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.518(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.523(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.541(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43 1.0000 . ?
C43 C44 1.531(8) . ?
C43 C48 1.541(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.527(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.517(9) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.509(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.525(8) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49 1.0000 . ?
C49 C50 1.530(8) . ?
C49 C54 1.526(8) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.526(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.523(10) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.520(9) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.516(9) . ?
C54 H54A 0.9900 . ?
C54 H54B 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
Br1 La1 Br2 172.59(2) . . ?
Br1 La1 Br3 91.39(3) . . ?
Br2 La1 Br3 95.84(3) . . ?
O1 La1 Br1 91.08(10) . . ?
O1 La1 Br2 90.73(10) . . ?
O1 La1 Br3 88.27(9) . . ?
O1 La1 O2 178.16(13) . . ?
O1 La1 O3 91.97(14) . . ?
O2 La1 Br1 89.62(10) . . ?
O2 La1 Br2 88.79(10) . . ?
O2 La1 Br3 90.01(10) . . ?
O2 La1 O3 89.78(14) . . ?
O3 La1 Br1 85.23(12) . . ?
O3 La1 Br2 87.53(12) . . ?
O3 La1 Br3 176.61(12) . . ?
O1 P1 C1 109.5(2) . . ?
O1 P1 C7 110.0(2) . . ?
O1 P1 C13 108.9(2) . . ?
C1 P1 C7 110.5(3) . . ?
C13 P1 C1 109.6(3) . . ?
C13 P1 C7 108.4(3) . . ?
O2 P2 C19 109.1(3) . . ?
O2 P2 C25 107.5(3) . . ?
O2 P2 C31 110.3(3) . . ?
C19 P2 C25 115.9(4) . . ?
C31 P2 C19 106.6(3) . . ?
C31 P2 C25 107.3(3) . . ?
O3 P3 C37 109.3(2) . . ?
O3 P3 C43 109.2(3) . . ?
O3 P3 C49 111.2(3) . . ?
C37 P3 C49 106.6(3) . . ?
C43 P3 C37 108.1(3) . . ?
C43 P3 C49 112.3(3) . . ?
P1 O1 La1 166.3(2) . . ?
P2 O2 La1 160.7(2) . . ?
P3 O3 La1 170.9(3) . . ?
P1 C1 H1 108.6 . . ?
C2 C1 P1 111.5(4) . . ?
C2 C1 H1 108.6 . . ?
C2 C1 C6 109.7(5) . . ?
C6 C1 P1 109.7(4) . . ?
C6 C1 H1 108.6 . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 C1 109.9(5) . . ?
C3 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
C2 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 C2 112.0(5) . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C3 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
C3 C4 C5 111.5(6) . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C4 C5 H5A 109.7 . . ?
C4 C5 H5B 109.7 . . ?
C4 C5 C6 109.9(6) . . ?
H5A C5 H5B 108.2 . . ?
C6 C5 H5A 109.7 . . ?
C6 C5 H5B 109.7 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C5 C6 C1 110.9(5) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
P1 C7 H7 106.3 . . ?
C8 C7 P1 110.2(4) . . ?
C8 C7 H7 106.3 . . ?
C12 C7 P1 115.0(4) . . ?
C12 C7 H7 106.3 . . ?
C12 C7 C8 112.1(5) . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 C7 111.5(5) . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 C8 111.9(5) . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 C9 110.5(5) . . ?
C11 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
C10 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
C10 C11 C12 111.9(5) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C7 C12 C11 112.0(5) . . ?
C7 C12 H12A 109.2 . . ?
C7 C12 H12B 109.2 . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
P1 C13 H13 106.3 . . ?
C14 C13 P1 111.6(4) . . ?
C14 C13 H13 106.3 . . ?
C18 C13 P1 115.2(4) . . ?
C18 C13 H13 106.3 . . ?
C18 C13 C14 110.5(5) . . ?
C13 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 C13 110.3(5) . . ?
C15 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C14 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 C14 111.5(5) . . ?
C16 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 C15 112.2(5) . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C16 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
C16 C17 C18 111.8(5) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C13 C18 C17 111.0(5) . . ?
C13 C18 H18A 109.4 . . ?
C13 C18 H18B 109.4 . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
P2 C19 H19 102.9 . . ?
C20 C19 P2 116.4(4) . . ?
C20 C19 H19 102.9 . . ?
C24 C19 P2 114.8(5) . . ?
C24 C19 H19 102.9 . . ?
C24 C19 C20 114.4(6) . . ?
C19 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
C19 C20 C21 111.7(6) . . ?
H20A C20 H20B 107.9 . . ?
C21 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C20 C21 H21A 108.4 . . ?
C20 C21 H21B 108.4 . . ?
H21A C21 H21B 107.5 . . ?
C22 C21 C20 115.4(7) . . ?
C22 C21 H21A 108.4 . . ?
C22 C21 H21B 108.4 . . ?
C21 C22 H22A 108.5 . . ?
C21 C22 H22B 108.5 . . ?
C21 C22 C23 115.2(7) . . ?
H22A C22 H22B 107.5 . . ?
C23 C22 H22A 108.5 . . ?
C23 C22 H22B 108.5 . . ?
C22 C23 H23A 108.6 . . ?
C22 C23 H23B 108.6 . . ?
C22 C23 C24 114.5(7) . . ?
H23A C23 H23B 107.6 . . ?
C24 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
C19 C24 C23 114.6(7) . . ?
C19 C24 H24A 108.6 . . ?
C19 C24 H24B 108.6 . . ?
C23 C24 H24A 108.6 . . ?
C23 C24 H24B 108.6 . . ?
H24A C24 H24B 107.6 . . ?
P2 C25 H25 102.4 . . ?
C26 C25 P2 115.0(5) . . ?
C26 C25 H25 102.4 . . ?
C30 C25 P2 116.7(5) . . ?
C30 C25 H25 102.4 . . ?
C30 C25 C26 115.0(6) . . ?
C25 C26 H26A 109.1 . . ?
C25 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
C27 C26 C25 112.7(6) . . ?
C27 C26 H26A 109.1 . . ?
C27 C26 H26B 109.1 . . ?
C26 C27 H27A 107.8 . . ?
C26 C27 H27B 107.8 . . ?
H27A C27 H27B 107.2 . . ?
C28 C27 C26 117.9(8) . . ?
C28 C27 H27A 107.8 . . ?
C28 C27 H27B 107.8 . . ?
C27 C28 H28A 108.0 . . ?
C27 C28 H28B 108.0 . . ?
C27 C28 C29 117.0(7) . . ?
H28A C28 H28B 107.3 . . ?
C29 C28 H28A 108.0 . . ?
C29 C28 H28B 108.0 . . ?
C28 C29 H29A 109.0 . . ?
C28 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 C28 113.0(7) . . ?
C30 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
C25 C30 C29 115.6(7) . . ?
C25 C30 H30A 108.4 . . ?
C25 C30 H30B 108.4 . . ?
C29 C30 H30A 108.4 . . ?
C29 C30 H30B 108.4 . . ?
H30A C30 H30B 107.4 . . ?
P2 C31 H31 108.7 . . ?
C32 C31 P2 110.3(4) . . ?
C32 C31 H31 108.7 . . ?
C32 C31 C36 108.4(5) . . ?
C36 C31 P2 112.0(4) . . ?
C36 C31 H31 108.7 . . ?
C31 C32 H32A 109.3 . . ?
C31 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 C31 111.6(5) . . ?
C33 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
C32 C33 H33A 109.8 . . ?
C32 C33 H33B 109.8 . . ?
C32 C33 C34 109.5(5) . . ?
H33A C33 H33B 108.2 . . ?
C34 C33 H33A 109.8 . . ?
C34 C33 H33B 109.8 . . ?
C33 C34 H34A 109.8 . . ?
C33 C34 H34B 109.8 . . ?
H34A C34 H34B 108.2 . . ?
C35 C34 C33 109.6(6) . . ?
C35 C34 H34A 109.8 . . ?
C35 C34 H34B 109.8 . . ?
C34 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 C34 111.4(5) . . ?
C36 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
C31 C36 H36A 109.1 . . ?
C31 C36 H36B 109.1 . . ?
C35 C36 C31 112.6(5) . . ?
C35 C36 H36A 109.1 . . ?
C35 C36 H36B 109.1 . . ?
H36A C36 H36B 107.8 . . ?
P3 C37 H37 105.7 . . ?
C38 C37 P3 113.2(4) . . ?
C38 C37 H37 105.7 . . ?
C38 C37 C42 110.8(5) . . ?
C42 C37 P3 114.8(4) . . ?
C42 C37 H37 105.7 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 C39 110.6(5) . . ?
H38A C38 H38B 108.1 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C38 C39 H39A 109.3 . . ?
C38 C39 H39B 109.3 . . ?
H39A C39 H39B 107.9 . . ?
C40 C39 C38 111.7(5) . . ?
C40 C39 H39A 109.3 . . ?
C40 C39 H39B 109.3 . . ?
C39 C40 H40A 109.7 . . ?
C39 C40 H40B 109.7 . . ?
C39 C40 C41 110.0(5) . . ?
H40A C40 H40B 108.2 . . ?
C41 C40 H40A 109.7 . . ?
C41 C40 H40B 109.7 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 C42 110.9(5) . . ?
H41A C41 H41B 108.0 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C37 C42 C41 109.4(5) . . ?
C37 C42 H42A 109.8 . . ?
C37 C42 H42B 109.8 . . ?
C41 C42 H42A 109.8 . . ?
C41 C42 H42B 109.8 . . ?
H42A C42 H42B 108.2 . . ?
P3 C43 H43 108.7 . . ?
C44 C43 P3 111.3(4) . . ?
C44 C43 H43 108.7 . . ?
C44 C43 C48 109.0(5) . . ?
C48 C43 P3 110.4(4) . . ?
C48 C43 H43 108.7 . . ?
C43 C44 H44A 109.3 . . ?
C43 C44 H44B 109.3 . . ?
H44A C44 H44B 108.0 . . ?
C45 C44 C43 111.5(5) . . ?
C45 C44 H44A 109.3 . . ?
C45 C44 H44B 109.3 . . ?
C44 C45 H45A 109.4 . . ?
C44 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C46 C45 C44 111.3(5) . . ?
C46 C45 H45A 109.4 . . ?
C46 C45 H45B 109.4 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
C47 C46 C45 110.8(5) . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C46 C47 H47A 109.4 . . ?
C46 C47 H47B 109.4 . . ?
C46 C47 C48 111.4(5) . . ?
H47A C47 H47B 108.0 . . ?
C48 C47 H47A 109.4 . . ?
C48 C47 H47B 109.4 . . ?
C43 C48 H48A 109.2 . . ?
C43 C48 H48B 109.2 . . ?
C47 C48 C43 112.0(5) . . ?
C47 C48 H48A 109.2 . . ?
C47 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
P3 C49 H49 106.4 . . ?
C50 C49 P3 117.3(4) . . ?
C50 C49 H49 106.4 . . ?
C54 C49 P3 109.6(4) . . ?
C54 C49 H49 106.4 . . ?
C54 C49 C50 110.0(5) . . ?
C49 C50 H50A 109.6 . . ?
C49 C50 H50B 109.6 . . ?
H50A C50 H50B 108.1 . . ?
C51 C50 C49 110.1(5) . . ?
C51 C50 H50A 109.6 . . ?
C51 C50 H50B 109.6 . . ?
C50 C51 H51A 109.1 . . ?
C50 C51 H51B 109.1 . . ?
H51A C51 H51B 107.9 . . ?
C52 C51 C50 112.3(5) . . ?
C52 C51 H51A 109.1 . . ?
C52 C51 H51B 109.1 . . ?
C51 C52 H52A 109.4 . . ?
C51 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C53 C52 C51 111.4(6) . . ?
C53 C52 H52A 109.4 . . ?
C53 C52 H52B 109.4 . . ?
C52 C53 H53A 109.3 . . ?
C52 C53 H53B 109.3 . . ?
H53A C53 H53B 108.0 . . ?
C54 C53 C52 111.5(6) . . ?
C54 C53 H53A 109.3 . . ?
C54 C53 H53B 109.3 . . ?
C49 C54 H54A 109.2 . . ?
C49 C54 H54B 109.2 . . ?
C53 C54 C49 112.1(5) . . ?
C53 C54 H54A 109.2 . . ?
C53 C54 H54B 109.2 . . ?
H54A C54 H54B 107.9 . . ?

_olex2_exptl_crystal_mounting_method 'nylon loop'
_olex2_submission_original_sample_id cjw86
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.982(9)
2 0.018(9)
####################################################################### 
# 
# 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_save_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1959748'
loop_
_audit_author_name
_audit_author_address
'Cory Windorff'
;Florida State University 
United States of America
;
_audit_update_record             
;
2019-10-16 deposited with the CCDC.	2020-02-05 downloaded from the CCDC.
;
_audit_creation_date             2019-06-24
_audit_creation_method           
; 
Olex2 1.2 
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) 
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H99 Br3 O3 P3 Pr'
_chemical_formula_sum            'C54 H99 Br3 O3 P3 Pr'
_chemical_formula_weight         1269.88
_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'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 '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           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   28.7155(12)
_cell_length_b                   11.4126(4)
_cell_length_c                   18.1299(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5941.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.606
_shelx_estimated_absorpt_T_min   0.456
_exptl_absorpt_coefficient_mu    2.956
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2624
_exptl_crystal_preparation       'combining reagents in iPrOH'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: iPrOH'
_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.188
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            106432
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         27.551
_diffrn_reflns_theta_min         2.225
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.938
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                11537
_reflns_number_total             13677
_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.009(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         13677
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0317
_refine_ls_restrained_S_all      1.055
_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)+(0.0056P)²+11.3971P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0617
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_olex2_refinement_description    
; 
1. Twinned data refinement 
 Scales: 0.991(9) 
 0.009(9) 
2. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups, All C(H,H) groups 
3.a Ternary CH refined with riding coordinates: 
 C1(H1), C7(H7), C13(H13), C19(H19), C25(H25), C31(H31), C37(H37), C43(H43), 
 C49(H49) 
3.b Secondary CH2 refined with riding coordinates: 
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B), 
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B), 
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C20(H20A,H20B), 
  C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C26(H26A, 
 H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), 
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), 
  C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A, 
 H42B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), 
 C48(H48A,H48B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B), 
  C54(H54A,H54B) 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr1 Pr 0.37364(2) 0.41310(2) 0.51857(2) 0.01182(6) Uani 1 1 d . . . . .
Br1 Br 0.43340(2) 0.40949(6) 0.39115(3) 0.02659(14) Uani 1 1 d . . . . .
Br2 Br 0.31582(2) 0.38720(5) 0.64797(3) 0.02616(14) Uani 1 1 d . . . . .
Br3 Br 0.37307(2) 0.66847(4) 0.51982(6) 0.03035(12) Uani 1 1 d . . . . .
P1 P 0.26617(5) 0.45432(13) 0.40115(8) 0.0169(3) Uani 1 1 d . . . . .
P2 P 0.47780(5) 0.46430(14) 0.64001(9) 0.0192(3) Uani 1 1 d . . . . .
P3 P 0.38750(4) 0.07901(11) 0.51390(11) 0.0192(3) Uani 1 1 d . . . . .
O1 O 0.30876(13) 0.4182(4) 0.4448(2) 0.0184(8) Uani 1 1 d . . . . .
O2 O 0.43832(13) 0.4162(3) 0.5936(2) 0.0193(8) Uani 1 1 d . . . . .
O3 O 0.37733(13) 0.2088(3) 0.5132(3) 0.0204(8) Uani 1 1 d . . . . .
C1 C 0.2175(2) 0.3547(5) 0.4202(3) 0.0200(12) Uani 1 1 d . . . . .
H1 H 0.195568 0.398294 0.453046 0.024 Uiso 1 1 calc R . . . .
C2 C 0.2347(2) 0.2492(6) 0.4644(4) 0.0324(16) Uani 1 1 d . . . . .
H2A H 0.258377 0.206333 0.435365 0.039 Uiso 1 1 calc R . . . .
H2B H 0.249499 0.276687 0.510539 0.039 Uiso 1 1 calc R . . . .
C3 C 0.1946(2) 0.1671(6) 0.4830(4) 0.0359(16) Uani 1 1 d . . . . .
H3A H 0.206897 0.097994 0.509611 0.043 Uiso 1 1 calc R . . . .
H3B H 0.172474 0.207909 0.516007 0.043 Uiso 1 1 calc R . . . .
C4 C 0.1691(2) 0.1266(6) 0.4141(4) 0.0308(15) Uani 1 1 d . . . . .
H4A H 0.190580 0.081371 0.382254 0.037 Uiso 1 1 calc R . . . .
H4B H 0.142913 0.074735 0.428133 0.037 Uiso 1 1 calc R . . . .
C5 C 0.1506(2) 0.2316(6) 0.3718(4) 0.0287(15) Uani 1 1 d . . . . .
H5A H 0.126813 0.272071 0.402135 0.034 Uiso 1 1 calc R . . . .
H5B H 0.135319 0.204317 0.325989 0.034 Uiso 1 1 calc R . . . .
C6 C 0.1895(2) 0.3187(6) 0.3521(3) 0.0240(14) Uani 1 1 d . . . . .
H6A H 0.210689 0.282233 0.315549 0.029 Uiso 1 1 calc R . . . .
H6B H 0.175682 0.389297 0.329204 0.029 Uiso 1 1 calc R . . . .
C7 C 0.2803(2) 0.4526(5) 0.3032(3) 0.0215(12) Uani 1 1 d . . . . .
H7 H 0.250740 0.458605 0.274327 0.026 Uiso 1 1 calc R . . . .
C8 C 0.3042(2) 0.3369(5) 0.2835(3) 0.0254(13) Uani 1 1 d . . . . .
H8A H 0.283565 0.270690 0.296826 0.030 Uiso 1 1 calc R . . . .
H8B H 0.333348 0.329123 0.312340 0.030 Uiso 1 1 calc R . . . .
C9 C 0.3155(2) 0.3314(7) 0.2010(4) 0.0327(16) Uani 1 1 d . . . . .
H9A H 0.331689 0.256874 0.189811 0.039 Uiso 1 1 calc R . . . .
H9B H 0.286213 0.333372 0.172209 0.039 Uiso 1 1 calc R . . . .
C10 C 0.3463(2) 0.4343(7) 0.1787(4) 0.0385(18) Uani 1 1 d . . . . .
H10A H 0.376829 0.427438 0.203651 0.046 Uiso 1 1 calc R . . . .
H10B H 0.351672 0.432018 0.124827 0.046 Uiso 1 1 calc R . . . .
C11 C 0.3239(3) 0.5497(6) 0.1993(4) 0.0382(17) Uani 1 1 d . . . . .
H11A H 0.295010 0.560049 0.170210 0.046 Uiso 1 1 calc R . . . .
H11B H 0.345339 0.614489 0.186521 0.046 Uiso 1 1 calc R . . . .
C12 C 0.3120(2) 0.5564(6) 0.2821(3) 0.0291(14) Uani 1 1 d . . . . .
H12A H 0.295981 0.631222 0.292855 0.035 Uiso 1 1 calc R . . . .
H12B H 0.341054 0.553649 0.311529 0.035 Uiso 1 1 calc R . . . .
C13 C 0.2494(2) 0.6006(5) 0.4285(3) 0.0219(12) Uani 1 1 d . . . . .
H13 H 0.276639 0.652531 0.418120 0.026 Uiso 1 1 calc R . . . .
C14 C 0.2079(2) 0.6519(5) 0.3855(4) 0.0265(13) Uani 1 1 d . . . . .
H14A H 0.214610 0.649175 0.331934 0.032 Uiso 1 1 calc R . . . .
H14B H 0.179772 0.603880 0.394833 0.032 Uiso 1 1 calc R . . . .
C15 C 0.1986(2) 0.7787(5) 0.4088(4) 0.0340(16) Uani 1 1 d . . . . .
H15A H 0.225212 0.828283 0.393504 0.041 Uiso 1 1 calc R . . . .
H15B H 0.170436 0.807750 0.383262 0.041 Uiso 1 1 calc R . . . .
C16 C 0.1918(2) 0.7895(6) 0.4914(4) 0.0360(17) Uani 1 1 d . . . . .
H16A H 0.189159 0.873369 0.504675 0.043 Uiso 1 1 calc R . . . .
H16B H 0.162369 0.750386 0.505522 0.043 Uiso 1 1 calc R . . . .
C17 C 0.2316(2) 0.7354(5) 0.5344(3) 0.0297(15) Uani 1 1 d . . . . .
H17A H 0.224464 0.738834 0.587752 0.036 Uiso 1 1 calc R . . . .
H17B H 0.260325 0.781327 0.525634 0.036 Uiso 1 1 calc R . . . .
C18 C 0.2400(2) 0.6086(4) 0.5121(4) 0.0233(12) Uani 1 1 d . . . . .
H18A H 0.212338 0.560804 0.524814 0.028 Uiso 1 1 calc R . . . .
H18B H 0.267008 0.577085 0.539581 0.028 Uiso 1 1 calc R . . . .
C19 C 0.5267(2) 0.5021(5) 0.5825(3) 0.0227(13) Uani 1 1 d . . . . .
H19 H 0.552102 0.533436 0.614742 0.027 Uiso 1 1 calc R . . . .
C20 C 0.5131(2) 0.5972(5) 0.5275(4) 0.0270(14) Uani 1 1 d . . . . .
H20A H 0.502022 0.667233 0.554626 0.032 Uiso 1 1 calc R . . . .
H20B H 0.487163 0.568632 0.496293 0.032 Uiso 1 1 calc R . . . .
C21 C 0.5542(2) 0.6310(6) 0.4786(4) 0.0380(17) Uani 1 1 d . . . . .
H21A H 0.544669 0.693246 0.443772 0.046 Uiso 1 1 calc R . . . .
H21B H 0.579880 0.661737 0.509520 0.046 Uiso 1 1 calc R . . . .
C22 C 0.5708(3) 0.5246(7) 0.4361(4) 0.0425(19) Uani 1 1 d . . . . .
H22A H 0.545550 0.496086 0.403610 0.051 Uiso 1 1 calc R . . . .
H22B H 0.597630 0.546601 0.404635 0.051 Uiso 1 1 calc R . . . .
C23 C 0.5852(2) 0.4282(7) 0.4884(4) 0.0415(19) Uani 1 1 d . . . . .
H23A H 0.612417 0.454381 0.517542 0.050 Uiso 1 1 calc R . . . .
H23B H 0.594565 0.358306 0.459668 0.050 Uiso 1 1 calc R . . . .
C24 C 0.5458(2) 0.3959(5) 0.5401(4) 0.0309(15) Uani 1 1 d . . . . .
H24A H 0.557074 0.336782 0.575885 0.037 Uiso 1 1 calc R . . . .
H24B H 0.520233 0.359960 0.511290 0.037 Uiso 1 1 calc R . . . .
C25 C 0.4592(2) 0.5980(6) 0.6850(3) 0.0244(13) Uani 1 1 d . . . . .
H25 H 0.447073 0.649894 0.644879 0.029 Uiso 1 1 calc R . . . .
C26 C 0.4979(2) 0.6676(5) 0.7234(4) 0.0317(15) Uani 1 1 d . . . . .
H26A H 0.511026 0.620610 0.764364 0.038 Uiso 1 1 calc R . . . .
H26B H 0.523261 0.684075 0.687901 0.038 Uiso 1 1 calc R . . . .
C27 C 0.4787(3) 0.7833(6) 0.7538(4) 0.0378(17) Uani 1 1 d . . . . .
H27A H 0.503486 0.823700 0.781925 0.045 Uiso 1 1 calc R . . . .
H27B H 0.469712 0.834417 0.712028 0.045 Uiso 1 1 calc R . . . .
C28 C 0.4372(3) 0.7652(7) 0.8030(4) 0.054(2) Uani 1 1 d . . . . .
H28A H 0.424199 0.842222 0.817290 0.065 Uiso 1 1 calc R . . . .
H28B H 0.447067 0.724142 0.848479 0.065 Uiso 1 1 calc R . . . .
C29 C 0.4000(3) 0.6938(8) 0.7643(5) 0.067(3) Uani 1 1 d . . . . .
H29A H 0.387568 0.739200 0.722178 0.081 Uiso 1 1 calc R . . . .
H29B H 0.373987 0.679109 0.799015 0.081 Uiso 1 1 calc R . . . .
C30 C 0.4187(3) 0.5775(8) 0.7366(5) 0.060(3) Uani 1 1 d . . . . .
H30A H 0.428947 0.529129 0.778894 0.072 Uiso 1 1 calc R . . . .
H30B H 0.393699 0.534536 0.710379 0.072 Uiso 1 1 calc R . . . .
C31 C 0.4968(3) 0.3490(7) 0.7023(5) 0.050(2) Uani 1 1 d . . . . .
H31 H 0.510115 0.292608 0.665805 0.060 Uiso 1 1 calc R . . . .
C32 C 0.5394(2) 0.3743(6) 0.7472(4) 0.0323(16) Uani 1 1 d . . . . .
H32A H 0.564916 0.397125 0.713463 0.039 Uiso 1 1 calc R . . . .
H32B H 0.532882 0.441835 0.779830 0.039 Uiso 1 1 calc R . . . .
C33 C 0.5553(3) 0.2738(8) 0.7933(6) 0.080(4) Uani 1 1 d . . . . .
H33A H 0.577072 0.226504 0.763196 0.096 Uiso 1 1 calc R . . . .
H33B H 0.573337 0.306074 0.835127 0.096 Uiso 1 1 calc R . . . .
C34 C 0.5210(3) 0.1965(9) 0.8227(6) 0.067(3) Uani 1 1 d . . . . .
H34A H 0.510999 0.228364 0.870922 0.081 Uiso 1 1 calc R . . . .
H34B H 0.536332 0.120324 0.832414 0.081 Uiso 1 1 calc R . . . .
C35 C 0.4785(2) 0.1734(6) 0.7782(4) 0.0377(17) Uani 1 1 d . . . . .
H35A H 0.453308 0.147320 0.811711 0.045 Uiso 1 1 calc R . . . .
H35B H 0.485037 0.108194 0.743651 0.045 Uiso 1 1 calc R . . . .
C36 C 0.4613(3) 0.2764(8) 0.7346(6) 0.071(3) Uani 1 1 d . . . . .
H36A H 0.440936 0.247063 0.694641 0.085 Uiso 1 1 calc R . . . .
H36B H 0.441929 0.325700 0.767420 0.085 Uiso 1 1 calc R . . . .
C37 C 0.44895(19) 0.0551(5) 0.5345(3) 0.0228(14) Uani 1 1 d . . . . .
H37 H 0.455328 0.099488 0.580944 0.027 Uiso 1 1 calc R . . . .
C38 C 0.4817(2) 0.1069(5) 0.4760(3) 0.0275(14) Uani 1 1 d . . . . .
H38A H 0.477332 0.064718 0.428833 0.033 Uiso 1 1 calc R . . . .
H38B H 0.473721 0.190290 0.467886 0.033 Uiso 1 1 calc R . . . .
C39 C 0.5327(2) 0.0974(6) 0.5000(4) 0.0327(16) Uani 1 1 d . . . . .
H39A H 0.552938 0.127116 0.459932 0.039 Uiso 1 1 calc R . . . .
H39B H 0.537801 0.147066 0.544000 0.039 Uiso 1 1 calc R . . . .
C40 C 0.5462(2) -0.0281(5) 0.5178(5) 0.0343(13) Uani 1 1 d . . . . .
H40A H 0.578578 -0.030313 0.536342 0.041 Uiso 1 1 calc R . . . .
H40B H 0.544480 -0.076416 0.472594 0.041 Uiso 1 1 calc R . . . .
C41 C 0.5134(2) -0.0778(6) 0.5760(4) 0.0319(15) Uani 1 1 d . . . . .
H41A H 0.516954 -0.032839 0.622410 0.038 Uiso 1 1 calc R . . . .
H41B H 0.521873 -0.160281 0.586215 0.038 Uiso 1 1 calc R . . . .
C42 C 0.4626(2) -0.0719(5) 0.5505(4) 0.0261(13) Uani 1 1 d . . . . .
H42A H 0.458530 -0.119764 0.505417 0.031 Uiso 1 1 calc R . . . .
H42B H 0.442015 -0.104252 0.589340 0.031 Uiso 1 1 calc R . . . .
C43 C 0.3533(2) 0.0109(5) 0.5865(3) 0.0213(13) Uani 1 1 d . . . . .
H43 H 0.354710 -0.076052 0.580047 0.026 Uiso 1 1 calc R . . . .
C44 C 0.3731(2) 0.0416(6) 0.6629(3) 0.0262(13) Uani 1 1 d . . . . .
H44A H 0.405345 0.011470 0.666798 0.031 Uiso 1 1 calc R . . . .
H44B H 0.374179 0.127829 0.668516 0.031 Uiso 1 1 calc R . . . .
C45 C 0.3436(3) -0.0107(6) 0.7244(4) 0.0348(16) Uani 1 1 d . . . . .
H45A H 0.345073 -0.097284 0.721596 0.042 Uiso 1 1 calc R . . . .
H45B H 0.356571 0.013406 0.772697 0.042 Uiso 1 1 calc R . . . .
C46 C 0.2932(2) 0.0281(6) 0.7195(4) 0.0345(16) Uani 1 1 d . . . . .
H46A H 0.291255 0.113792 0.727422 0.041 Uiso 1 1 calc R . . . .
H46B H 0.274858 -0.010955 0.758672 0.041 Uiso 1 1 calc R . . . .
C47 C 0.2730(2) -0.0026(6) 0.6444(4) 0.0327(15) Uani 1 1 d . . . . .
H47A H 0.240796 0.027643 0.640934 0.039 Uiso 1 1 calc R . . . .
H47B H 0.271873 -0.088881 0.638862 0.039 Uiso 1 1 calc R . . . .
C48 C 0.3023(2) 0.0496(6) 0.5822(3) 0.0267(14) Uani 1 1 d . . . . .
H48A H 0.300710 0.136123 0.584805 0.032 Uiso 1 1 calc R . . . .
H48B H 0.289128 0.024986 0.534157 0.032 Uiso 1 1 calc R . . . .
C49 C 0.3766(2) 0.0120(5) 0.4239(3) 0.0235(13) Uani 1 1 d . . . . .
H49 H 0.400935 -0.049751 0.417272 0.028 Uiso 1 1 calc R . . . .
C50 C 0.3297(2) -0.0482(6) 0.4116(3) 0.0295(14) Uani 1 1 d . . . . .
H50A H 0.325051 -0.109380 0.449632 0.035 Uiso 1 1 calc R . . . .
H50B H 0.304305 0.009988 0.416628 0.035 Uiso 1 1 calc R . . . .
C51 C 0.3277(2) -0.1036(6) 0.3353(4) 0.0337(15) Uani 1 1 d . . . . .
H51A H 0.296559 -0.138679 0.327654 0.040 Uiso 1 1 calc R . . . .
H51B H 0.351049 -0.167312 0.332370 0.040 Uiso 1 1 calc R . . . .
C52 C 0.3372(3) -0.0146(7) 0.2742(4) 0.0404(18) Uani 1 1 d . . . . .
H52A H 0.338446 -0.055673 0.226123 0.048 Uiso 1 1 calc R . . . .
H52B H 0.311320 0.042582 0.272256 0.048 Uiso 1 1 calc R . . . .
C53 C 0.3827(3) 0.0503(7) 0.2865(4) 0.0400(17) Uani 1 1 d . . . . .
H53A H 0.385740 0.113354 0.249311 0.048 Uiso 1 1 calc R . . . .
H53B H 0.409041 -0.004601 0.279785 0.048 Uiso 1 1 calc R . . . .
C54 C 0.3850(2) 0.1032(6) 0.3632(3) 0.0293(15) Uani 1 1 d . . . . .
H54A H 0.361256 0.165822 0.367413 0.035 Uiso 1 1 calc R . . . .
H54B H 0.415949 0.139336 0.370577 0.035 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
Pr1 Br1 2.8781(7) . ?
Pr1 Br2 2.8894(7) . ?
Pr1 Br3 2.9145(5) . ?
Pr1 O1 2.294(4) . ?
Pr1 O2 2.302(4) . ?
Pr1 O3 2.336(3) . ?
P1 O1 1.514(4) . ?
P1 C1 1.834(6) . ?
P1 C7 1.823(6) . ?
P1 C13 1.807(6) . ?
P2 O2 1.515(4) . ?
P2 C19 1.802(6) . ?
P2 C25 1.810(6) . ?
P2 C31 1.817(7) . ?
P3 O3 1.510(3) . ?
P3 C37 1.824(6) . ?
P3 C43 1.817(6) . ?
P3 C49 1.829(6) . ?
C1 H1 1.0000 . ?
C1 C2 1.527(8) . ?
C1 C6 1.530(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.521(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.521(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.518(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.539(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7 1.0000 . ?
C7 C8 1.530(8) . ?
C7 C12 1.543(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.532(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.524(10) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.513(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.540(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13 1.0000 . ?
C13 C14 1.539(8) . ?
C13 C18 1.543(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.531(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.516(10) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.514(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.521(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19 1.0000 . ?
C19 C20 1.525(9) . ?
C19 C24 1.536(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.526(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.516(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.509(11) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.516(9) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25 1.0000 . ?
C25 C26 1.536(8) . ?
C25 C30 1.511(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.532(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.503(11) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.516(12) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.517(11) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31 1.0000 . ?
C31 C32 1.497(9) . ?
C31 C36 1.438(11) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.491(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.424(12) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.489(11) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.499(10) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37 1.0000 . ?
C37 C38 1.535(8) . ?
C37 C42 1.529(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.531(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.518(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.523(10) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.533(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43 1.0000 . ?
C43 C44 1.536(8) . ?
C43 C48 1.533(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.523(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.516(10) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.522(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.527(8) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49 1.0000 . ?
C49 C50 1.528(8) . ?
C49 C54 1.533(9) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.523(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.528(10) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.517(10) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.518(9) . ?
C54 H54A 0.9900 . ?
C54 H54B 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
Br1 Pr1 Br2 173.18(2) . . ?
Br1 Pr1 Br3 91.37(3) . . ?
Br2 Pr1 Br3 95.32(2) . . ?
O1 Pr1 Br1 90.95(10) . . ?
O1 Pr1 Br2 90.53(10) . . ?
O1 Pr1 Br3 88.55(10) . . ?
O1 Pr1 O2 177.63(13) . . ?
O1 Pr1 O3 92.17(15) . . ?
O2 Pr1 Br1 89.61(10) . . ?
O2 Pr1 Br2 89.18(10) . . ?
O2 Pr1 Br3 89.13(10) . . ?
O2 Pr1 O3 90.17(15) . . ?
O3 Pr1 Br1 85.72(12) . . ?
O3 Pr1 Br2 87.57(12) . . ?
O3 Pr1 Br3 177.02(11) . . ?
O1 P1 C1 110.3(2) . . ?
O1 P1 C7 109.0(2) . . ?
O1 P1 C13 108.9(2) . . ?
C7 P1 C1 110.3(3) . . ?
C13 P1 C1 108.5(3) . . ?
C13 P1 C7 109.7(3) . . ?
O2 P2 C19 110.4(3) . . ?
O2 P2 C25 109.5(3) . . ?
O2 P2 C31 107.9(3) . . ?
C19 P2 C25 106.8(3) . . ?
C19 P2 C31 107.4(3) . . ?
C25 P2 C31 114.8(4) . . ?
O3 P3 C37 109.6(2) . . ?
O3 P3 C43 108.7(3) . . ?
O3 P3 C49 111.7(3) . . ?
C37 P3 C49 106.6(3) . . ?
C43 P3 C37 108.1(3) . . ?
C43 P3 C49 112.0(3) . . ?
P1 O1 Pr1 165.4(3) . . ?
P2 O2 Pr1 159.6(3) . . ?
P3 O3 Pr1 171.0(3) . . ?
P1 C1 H1 106.5 . . ?
C2 C1 P1 110.0(4) . . ?
C2 C1 H1 106.5 . . ?
C2 C1 C6 112.4(5) . . ?
C6 C1 P1 114.5(4) . . ?
C6 C1 H1 106.5 . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 C1 111.0(5) . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C2 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 C2 111.7(5) . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 C3 110.1(5) . . ?
C5 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
C4 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
C4 C5 C6 111.9(5) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
C1 C6 C5 111.5(5) . . ?
C1 C6 H6A 109.3 . . ?
C1 C6 H6B 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
P1 C7 H7 108.6 . . ?
C8 C7 P1 109.6(4) . . ?
C8 C7 H7 108.6 . . ?
C8 C7 C12 109.9(5) . . ?
C12 C7 P1 111.4(4) . . ?
C12 C7 H7 108.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 C9 110.9(5) . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 C8 110.5(6) . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 C9 111.1(6) . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C10 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
C10 C11 C12 112.2(5) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C7 C12 H12A 109.8 . . ?
C7 C12 H12B 109.8 . . ?
C11 C12 C7 109.5(5) . . ?
C11 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
P1 C13 H13 106.6 . . ?
C14 C13 P1 114.8(4) . . ?
C14 C13 H13 106.6 . . ?
C14 C13 C18 109.9(5) . . ?
C18 C13 P1 111.7(4) . . ?
C18 C13 H13 106.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 C13 110.7(5) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C14 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 C14 111.9(5) . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 C15 112.2(5) . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C16 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C16 C17 C18 111.8(5) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C13 C18 H18A 109.6 . . ?
C13 C18 H18B 109.6 . . ?
C17 C18 C13 110.1(5) . . ?
C17 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
P2 C19 H19 108.4 . . ?
C20 C19 P2 110.3(4) . . ?
C20 C19 H19 108.4 . . ?
C20 C19 C24 109.1(5) . . ?
C24 C19 P2 112.2(4) . . ?
C24 C19 H19 108.4 . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
C19 C20 C21 111.1(5) . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C20 C21 H21A 109.7 . . ?
C20 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C22 C21 C20 109.7(5) . . ?
C22 C21 H21A 109.7 . . ?
C22 C21 H21B 109.7 . . ?
C21 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 C21 110.5(6) . . ?
C23 C22 H22A 109.6 . . ?
C23 C22 H22B 109.6 . . ?
C22 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C22 C23 C24 111.3(6) . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C19 C24 H24A 109.1 . . ?
C19 C24 H24B 109.1 . . ?
C23 C24 C19 112.5(5) . . ?
C23 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
P2 C25 H25 105.9 . . ?
C26 C25 P2 115.3(4) . . ?
C26 C25 H25 105.9 . . ?
C30 C25 P2 112.1(5) . . ?
C30 C25 H25 105.9 . . ?
C30 C25 C26 110.9(5) . . ?
C25 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C27 C26 C25 110.4(6) . . ?
C27 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
C26 C27 H27A 109.1 . . ?
C26 C27 H27B 109.1 . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 C26 112.3(6) . . ?
C28 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
C27 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
C27 C28 C29 111.0(6) . . ?
H28A C28 H28B 108.0 . . ?
C29 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C28 C29 H29A 109.2 . . ?
C28 C29 H29B 109.2 . . ?
C28 C29 C30 112.0(8) . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
C25 C30 C29 110.0(7) . . ?
C25 C30 H30A 109.7 . . ?
C25 C30 H30B 109.7 . . ?
C29 C30 H30A 109.7 . . ?
C29 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
P2 C31 H31 99.8 . . ?
C32 C31 P2 116.3(5) . . ?
C32 C31 H31 99.8 . . ?
C36 C31 P2 117.3(5) . . ?
C36 C31 H31 99.8 . . ?
C36 C31 C32 117.9(7) . . ?
C31 C32 H32A 108.7 . . ?
C31 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
C33 C32 C31 114.1(6) . . ?
C33 C32 H32A 108.7 . . ?
C33 C32 H32B 108.7 . . ?
C32 C33 H33A 107.7 . . ?
C32 C33 H33B 107.7 . . ?
H33A C33 H33B 107.1 . . ?
C34 C33 C32 118.3(7) . . ?
C34 C33 H33A 107.7 . . ?
C34 C33 H33B 107.7 . . ?
C33 C34 H34A 107.7 . . ?
C33 C34 H34B 107.7 . . ?
C33 C34 C35 118.3(7) . . ?
H34A C34 H34B 107.1 . . ?
C35 C34 H34A 107.7 . . ?
C35 C34 H34B 107.7 . . ?
C34 C35 H35A 108.6 . . ?
C34 C35 H35B 108.6 . . ?
C34 C35 C36 114.6(7) . . ?
H35A C35 H35B 107.6 . . ?
C36 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
C31 C36 C35 115.8(7) . . ?
C31 C36 H36A 108.3 . . ?
C31 C36 H36B 108.3 . . ?
C35 C36 H36A 108.3 . . ?
C35 C36 H36B 108.3 . . ?
H36A C36 H36B 107.4 . . ?
P3 C37 H37 105.9 . . ?
C38 C37 P3 113.2(4) . . ?
C38 C37 H37 105.9 . . ?
C42 C37 P3 115.4(4) . . ?
C42 C37 H37 105.9 . . ?
C42 C37 C38 109.9(5) . . ?
C37 C38 H38A 109.4 . . ?
C37 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C39 C38 C37 111.3(5) . . ?
C39 C38 H38A 109.4 . . ?
C39 C38 H38B 109.4 . . ?
C38 C39 H39A 109.3 . . ?
C38 C39 H39B 109.3 . . ?
H39A C39 H39B 107.9 . . ?
C40 C39 C38 111.8(5) . . ?
C40 C39 H39A 109.3 . . ?
C40 C39 H39B 109.3 . . ?
C39 C40 H40A 109.7 . . ?
C39 C40 H40B 109.7 . . ?
C39 C40 C41 110.0(5) . . ?
H40A C40 H40B 108.2 . . ?
C41 C40 H40A 109.7 . . ?
C41 C40 H40B 109.7 . . ?
C40 C41 H41A 109.4 . . ?
C40 C41 H41B 109.4 . . ?
C40 C41 C42 111.3(5) . . ?
H41A C41 H41B 108.0 . . ?
C42 C41 H41A 109.4 . . ?
C42 C41 H41B 109.4 . . ?
C37 C42 C41 110.0(5) . . ?
C37 C42 H42A 109.7 . . ?
C37 C42 H42B 109.7 . . ?
C41 C42 H42A 109.7 . . ?
C41 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
P3 C43 H43 108.5 . . ?
C44 C43 P3 110.8(4) . . ?
C44 C43 H43 108.5 . . ?
C48 C43 P3 110.8(4) . . ?
C48 C43 H43 108.5 . . ?
C48 C43 C44 109.5(5) . . ?
C43 C44 H44A 109.3 . . ?
C43 C44 H44B 109.3 . . ?
H44A C44 H44B 108.0 . . ?
C45 C44 C43 111.4(5) . . ?
C45 C44 H44A 109.3 . . ?
C45 C44 H44B 109.3 . . ?
C44 C45 H45A 109.2 . . ?
C44 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
C46 C45 C44 111.9(6) . . ?
C46 C45 H45A 109.2 . . ?
C46 C45 H45B 109.2 . . ?
C45 C46 H46A 109.6 . . ?
C45 C46 H46B 109.6 . . ?
C45 C46 C47 110.4(6) . . ?
H46A C46 H46B 108.1 . . ?
C47 C46 H46A 109.6 . . ?
C47 C46 H46B 109.6 . . ?
C46 C47 H47A 109.4 . . ?
C46 C47 H47B 109.4 . . ?
C46 C47 C48 111.2(5) . . ?
H47A C47 H47B 108.0 . . ?
C48 C47 H47A 109.4 . . ?
C48 C47 H47B 109.4 . . ?
C43 C48 H48A 109.2 . . ?
C43 C48 H48B 109.2 . . ?
C47 C48 C43 112.1(5) . . ?
C47 C48 H48A 109.2 . . ?
C47 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
P3 C49 H49 106.4 . . ?
C50 C49 P3 118.0(4) . . ?
C50 C49 H49 106.4 . . ?
C50 C49 C54 109.8(5) . . ?
C54 C49 P3 109.2(4) . . ?
C54 C49 H49 106.4 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 108.1 . . ?
C51 C50 C49 110.6(5) . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C50 C51 H51A 109.2 . . ?
C50 C51 H51B 109.2 . . ?
C50 C51 C52 112.1(6) . . ?
H51A C51 H51B 107.9 . . ?
C52 C51 H51A 109.2 . . ?
C52 C51 H51B 109.2 . . ?
C51 C52 H52A 109.3 . . ?
C51 C52 H52B 109.3 . . ?
H52A C52 H52B 107.9 . . ?
C53 C52 C51 111.8(6) . . ?
C53 C52 H52A 109.3 . . ?
C53 C52 H52B 109.3 . . ?
C52 C53 H53A 109.3 . . ?
C52 C53 H53B 109.3 . . ?
C52 C53 C54 111.5(6) . . ?
H53A C53 H53B 108.0 . . ?
C54 C53 H53A 109.3 . . ?
C54 C53 H53B 109.3 . . ?
C49 C54 H54A 109.1 . . ?
C49 C54 H54B 109.1 . . ?
C53 C54 C49 112.4(6) . . ?
C53 C54 H54A 109.1 . . ?
C53 C54 H54B 109.1 . . ?
H54A C54 H54B 107.9 . . ?

_olex2_exptl_crystal_mounting_method 'nylon loop'
_olex2_submission_original_sample_id cjw94
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.991(9)
2 0.009(9)
