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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DP_3_92_2_0m
_database_code_depnum_ccdc_archive 'CCDC 2162659'
loop_
_audit_author_name
_audit_author_address
'Diana Perales'
;Purdue University
United States of America
;
_audit_update_record             
;
2022-03-28 deposited with the CCDC.	2022-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H50 B2 N12 P U, 2(C4 H8 O)'
_chemical_formula_sum            'C44 H66 B2 N12 O2 P U'
_chemical_formula_weight         1085.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 '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'

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

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

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

_cell_length_a                   10.1859(4)
_cell_length_b                   19.3077(7)
_cell_length_c                   24.7773(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.876(2)
_cell_angle_gamma                90
_cell_volume                     4866.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9282
_cell_measurement_theta_min      2.3735
_cell_measurement_theta_max      29.8936

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_F_000             2188
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    3.417
_shelx_estimated_absorpt_T_min   0.594
_shelx_estimated_absorpt_T_max   0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3251
_exptl_absorpt_correction_T_max  0.3812
_exptl_absorpt_process_details   
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D. (2015). J. Appl. Cryst. 48, 3-10.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_measurement_device_type  
;
Bruker AXS D8 Quest diffractometer with PhotonII charge-integrating pixel 
array detector (CPAD)
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_reflns_number            171405
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.685
_diffrn_reflns_theta_max         30.577
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14904
_reflns_number_gt                11165
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Apex3 v2019.1-0 (Bruker, 2019)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015a, 2018), 
SHELXLE Rev1117 (Hübschle et al., 2011)
;

_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
Two tetrahydrofuran molecules are disordered over two positions.
The two disordered moieties were restrained to have similar bond 
distances and angles. In addition C39 and C39A were constrained 
to have identical positions and thermal parameters (EADP
and EXYZ).

The phosphorous bound H atom was found in a difference electron density 
Fourier map and its position is freely refined. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0242P)²+5.5323P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00054(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         14904
_refine_ls_number_parameters     658
_refine_ls_number_restraints     320
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0695
_refine_ls_wR_factor_gt          0.0623
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.98876(2) 0.53963(2) 0.20327(2) 0.02287(4) Uani 1 1 d . . . . .
P1 P 1.09524(9) 0.41296(4) 0.26424(3) 0.03394(18) Uani 1 1 d . . . . .
H1 H 1.229(4) 0.4195(19) 0.2682(14) 0.041 Uiso 1 1 d . U . . .
N1 N 0.7787(3) 0.48125(13) 0.22755(11) 0.0300(5) Uani 1 1 d . . . . .
N2 N 0.9745(2) 0.57801(13) 0.30018(9) 0.0257(5) Uani 1 1 d . . . . .
N3 N 0.8026(2) 0.63589(13) 0.20824(10) 0.0282(5) Uani 1 1 d . . . . .
N4 N 0.7054(2) 0.50358(14) 0.26930(11) 0.0301(5) Uani 1 1 d . . . . .
N5 N 0.8583(2) 0.58291(13) 0.32547(10) 0.0273(5) Uani 1 1 d . . . . .
N6 N 0.7150(2) 0.63244(13) 0.24893(10) 0.0273(5) Uani 1 1 d . . . . .
N7 N 1.1360(2) 0.46205(13) 0.12991(10) 0.0286(5) Uani 1 1 d . . . . .
N8 N 0.9383(2) 0.56415(13) 0.10354(10) 0.0281(5) Uani 1 1 d . . . . .
N9 N 1.1196(3) 0.65140(13) 0.18988(11) 0.0306(5) Uani 1 1 d . . . . .
N10 N 1.2071(2) 0.52263(13) 0.14086(10) 0.0260(5) Uani 1 1 d . . . . .
N11 N 1.0457(3) 0.58193(13) 0.07529(9) 0.0272(5) Uani 1 1 d . . . . .
N12 N 1.1880(3) 0.65198(13) 0.14332(11) 0.0310(5) Uani 1 1 d . . . . .
C1 C 1.0651(3) 0.41689(16) 0.33523(12) 0.0299(6) Uani 1 1 d . . . . .
C2 C 1.1647(3) 0.42403(18) 0.37652(13) 0.0349(7) Uani 1 1 d . . . . .
H2 H 1.253937 0.426786 0.367266 0.042 Uiso 1 1 calc R U . . .
C3 C 1.1342(4) 0.4271(2) 0.43069(13) 0.0424(8) Uani 1 1 d . . . . .
H3 H 1.202585 0.433226 0.457757 0.051 Uiso 1 1 calc R U . . .
C4 C 1.0069(4) 0.4214(2) 0.44538(14) 0.0482(9) Uani 1 1 d . . . . .
H4 H 0.987005 0.423320 0.482400 0.058 Uiso 1 1 calc R U . . .
C5 C 0.9068(4) 0.4129(2) 0.40556(15) 0.0458(9) Uani 1 1 d . . . . .
H5 H 0.818201 0.408877 0.415476 0.055 Uiso 1 1 calc R U . . .
C6 C 0.9358(3) 0.41021(17) 0.35144(14) 0.0357(7) Uani 1 1 d . . . . .
H6 H 0.866471 0.403715 0.324808 0.043 Uiso 1 1 calc R U . . .
C7 C 0.8024(5) 0.3759(2) 0.17259(17) 0.0552(11) Uani 1 1 d . . . . .
H7A H 0.739482 0.372459 0.141480 0.083 Uiso 1 1 calc R U . . .
H7B H 0.825721 0.329368 0.185572 0.083 Uiso 1 1 calc R U . . .
H7C H 0.881778 0.399886 0.161782 0.083 Uiso 1 1 calc R U . . .
C8 C 0.7421(3) 0.41560(17) 0.21660(15) 0.0385(8) Uani 1 1 d . . . . .
C9 C 0.6454(3) 0.39572(19) 0.25118(17) 0.0450(9) Uani 1 1 d . . . . .
H9 H 0.602416 0.352118 0.252125 0.054 Uiso 1 1 calc R U . . .
C10 C 0.6248(3) 0.45185(18) 0.28365(16) 0.0397(8) Uani 1 1 d . . . . .
C11 C 0.5325(4) 0.4584(2) 0.3284(2) 0.0632(12) Uani 1 1 d . . . . .
H11A H 0.471585 0.496823 0.320567 0.095 Uiso 1 1 calc R U . . .
H11B H 0.582725 0.467486 0.362443 0.095 Uiso 1 1 calc R U . . .
H11C H 0.482765 0.415298 0.331512 0.095 Uiso 1 1 calc R U . . .
C12 C 1.2121(3) 0.58327(19) 0.32499(13) 0.0361(7) Uani 1 1 d . . . . .
H12A H 1.227035 0.615395 0.295294 0.054 Uiso 1 1 calc R U . . .
H12B H 1.234685 0.536134 0.314082 0.054 Uiso 1 1 calc R U . . .
H12C H 1.267268 0.596632 0.356829 0.054 Uiso 1 1 calc R U . . .
C13 C 1.0716(3) 0.58576(16) 0.33825(12) 0.0280(6) Uani 1 1 d . . . . .
C14 C 1.0175(3) 0.59596(17) 0.38828(13) 0.0340(7) Uani 1 1 d . . . . .
H14 H 1.063872 0.603050 0.422048 0.041 Uiso 1 1 calc R U . . .
C15 C 0.8842(3) 0.59367(18) 0.37883(12) 0.0350(7) Uani 1 1 d . . . . .
C16 C 0.7789(4) 0.6005(3) 0.41846(15) 0.0573(12) Uani 1 1 d . . . . .
H16A H 0.716267 0.636344 0.406038 0.086 Uiso 1 1 calc R U . . .
H16B H 0.818573 0.613512 0.453873 0.086 Uiso 1 1 calc R U . . .
H16C H 0.732898 0.556218 0.421430 0.086 Uiso 1 1 calc R U . . .
C17 C 0.8404(4) 0.71863(18) 0.13239(14) 0.0394(8) Uani 1 1 d . . . . .
H17A H 0.799697 0.699067 0.099107 0.059 Uiso 1 1 calc R U . . .
H17B H 0.932707 0.704268 0.136098 0.059 Uiso 1 1 calc R U . . .
H17C H 0.835461 0.769287 0.130859 0.059 Uiso 1 1 calc R U . . .
C18 C 0.7694(3) 0.69314(16) 0.17977(13) 0.0309(6) Uani 1 1 d . . . . .
C19 C 0.6616(3) 0.72556(16) 0.20150(14) 0.0357(7) Uani 1 1 d . . . . .
H19 H 0.618832 0.766535 0.188695 0.043 Uiso 1 1 calc R U . . .
C20 C 0.6299(3) 0.68619(16) 0.24519(14) 0.0324(7) Uani 1 1 d . . . . .
C21 C 0.5221(3) 0.6978(2) 0.28334(17) 0.0459(9) Uani 1 1 d . . . . .
H21A H 0.469859 0.738147 0.271484 0.069 Uiso 1 1 calc R U . . .
H21B H 0.560604 0.706051 0.319811 0.069 Uiso 1 1 calc R U . . .
H21C H 0.465443 0.656792 0.283617 0.069 Uiso 1 1 calc R U . . .
C22 C 1.1719(4) 0.33656(17) 0.13797(15) 0.0437(8) Uani 1 1 d . . . . .
H22A H 1.093372 0.334395 0.113521 0.065 Uiso 1 1 calc R U . . .
H22B H 1.150977 0.318767 0.173565 0.065 Uiso 1 1 calc R U . . .
H22C H 1.241818 0.308367 0.123334 0.065 Uiso 1 1 calc R U . . .
C23 C 1.2171(3) 0.40997(17) 0.14328(12) 0.0327(7) Uani 1 1 d . . . . .
C24 C 1.3395(3) 0.43487(19) 0.16238(13) 0.0352(7) Uani 1 1 d . . . . .
H24 H 1.413779 0.408058 0.174041 0.042 Uiso 1 1 calc R U . . .
C25 C 1.3311(3) 0.50509(18) 0.16095(12) 0.0315(6) Uani 1 1 d . . . . .
C26 C 1.4311(3) 0.5588(2) 0.17670(17) 0.0485(9) Uani 1 1 d . . . . .
H26A H 1.454621 0.584677 0.144551 0.073 Uiso 1 1 calc R U . . .
H26B H 1.509651 0.536394 0.193074 0.073 Uiso 1 1 calc R U . . .
H26C H 1.394564 0.590717 0.202823 0.073 Uiso 1 1 calc R U . . .
C27 C 0.7031(3) 0.5401(2) 0.08540(14) 0.0421(8) Uani 1 1 d . . . . .
H27A H 0.642891 0.579050 0.078624 0.063 Uiso 1 1 calc R U . . .
H27B H 0.708126 0.529221 0.124089 0.063 Uiso 1 1 calc R U . . .
H27C H 0.670599 0.499514 0.065019 0.063 Uiso 1 1 calc R U . . .
C28 C 0.8366(3) 0.55895(16) 0.06781(12) 0.0313(6) Uani 1 1 d . . . . .
C29 C 0.8778(3) 0.57331(18) 0.01615(12) 0.0358(7) Uani 1 1 d . . . . .
H29 H 0.825231 0.573136 -0.016627 0.043 Uiso 1 1 calc R U . . .
C30 C 1.0102(3) 0.58781(16) 0.02230(12) 0.0324(7) Uani 1 1 d . . . . .
C31 C 1.1029(4) 0.6075(2) -0.01992(13) 0.0412(8) Uani 1 1 d . . . . .
H31A H 1.062526 0.597429 -0.055789 0.062 Uiso 1 1 calc R U . . .
H31B H 1.184486 0.580918 -0.014560 0.062 Uiso 1 1 calc R U . . .
H31C H 1.122585 0.657100 -0.017113 0.062 Uiso 1 1 calc R U . . .
C32 C 1.0756(4) 0.73515(18) 0.26319(15) 0.0450(9) Uani 1 1 d . . . . .
H32A H 1.082564 0.785445 0.267866 0.067 Uiso 1 1 calc R U . . .
H32B H 1.120180 0.711917 0.294142 0.067 Uiso 1 1 calc R U . . .
H32C H 0.982739 0.721705 0.260826 0.067 Uiso 1 1 calc R U . . .
C33 C 1.1388(4) 0.71439(16) 0.21244(14) 0.0368(7) Uani 1 1 d . . . . .
C34 C 1.2197(4) 0.75405(19) 0.18096(16) 0.0468(9) Uani 1 1 d . . . . .
H34 H 1.248416 0.800162 0.187900 0.056 Uiso 1 1 calc R U . . .
C35 C 1.2499(4) 0.71313(18) 0.13777(16) 0.0422(8) Uani 1 1 d . . . . .
C36 C 1.3350(5) 0.7300(2) 0.09257(19) 0.0639(12) Uani 1 1 d . . . . .
H36A H 1.284711 0.724332 0.058090 0.096 Uiso 1 1 calc R U . . .
H36B H 1.410910 0.698682 0.093670 0.096 Uiso 1 1 calc R U . . .
H36C H 1.365614 0.777938 0.096138 0.096 Uiso 1 1 calc R U . . .
B1 B 0.7249(3) 0.57712(19) 0.29340(14) 0.0299(7) Uani 1 1 d . . . . .
H1B H 0.653501 0.585767 0.318843 0.036 Uiso 1 1 calc R U . . .
B2 B 1.1808(3) 0.58884(18) 0.10498(14) 0.0283(7) Uani 1 1 d . . . . .
H2B H 1.250238 0.592913 0.078041 0.034 Uiso 1 1 calc R U . . .
O2 O 1.4973(13) 0.4141(5) 0.4817(5) 0.132(3) Uani 0.603(14) 1 d D U P A 1
C41 C 1.483(2) 0.3492(7) 0.4588(8) 0.125(3) Uani 0.603(14) 1 d D U P A 1
H41A H 1.546581 0.342182 0.430420 0.150 Uiso 0.603(14) 1 calc R U P A 1
H41B H 1.392786 0.342843 0.442662 0.150 Uiso 0.603(14) 1 calc R U P A 1
C42 C 1.5083(18) 0.3013(6) 0.5033(6) 0.123(3) Uani 0.603(14) 1 d D U P A 1
H42A H 1.538533 0.255973 0.490007 0.148 Uiso 0.603(14) 1 calc R U P A 1
H42B H 1.428237 0.294139 0.523691 0.148 Uiso 0.603(14) 1 calc R U P A 1
C43 C 1.6169(19) 0.3367(7) 0.5389(7) 0.128(3) Uani 0.603(14) 1 d D U P A 1
H43A H 1.597819 0.333439 0.577581 0.153 Uiso 0.603(14) 1 calc R U P A 1
H43B H 1.703474 0.315229 0.533468 0.153 Uiso 0.603(14) 1 calc R U P A 1
C44 C 1.615(2) 0.4050(7) 0.5220(7) 0.131(3) Uani 0.603(14) 1 d D U P A 1
H44A H 1.697936 0.416173 0.504420 0.158 Uiso 0.603(14) 1 calc R U P A 1
H44B H 1.607174 0.436273 0.553249 0.158 Uiso 0.603(14) 1 calc R U P A 1
O2B O 1.565(2) 0.4001(9) 0.4674(6) 0.135(3) Uani 0.397(14) 1 d D U P A 2
C41B C 1.488(3) 0.3358(11) 0.4709(11) 0.128(3) Uani 0.397(14) 1 d D U P A 2
H41C H 1.401428 0.344126 0.486142 0.154 Uiso 0.397(14) 1 calc R U P A 2
H41D H 1.475622 0.312693 0.435383 0.154 Uiso 0.397(14) 1 calc R U P A 2
C42B C 1.575(3) 0.2966(9) 0.5079(9) 0.124(3) Uani 0.397(14) 1 d D U P A 2
H42C H 1.659588 0.285436 0.491755 0.149 Uiso 0.397(14) 1 calc R U P A 2
H42D H 1.533441 0.253546 0.520263 0.149 Uiso 0.397(14) 1 calc R U P A 2
C43B C 1.592(3) 0.3500(10) 0.5531(8) 0.122(3) Uani 0.397(14) 1 d D U P A 2
H43C H 1.522078 0.344799 0.579040 0.147 Uiso 0.397(14) 1 calc R U P A 2
H43D H 1.678460 0.344220 0.572706 0.147 Uiso 0.397(14) 1 calc R U P A 2
C44B C 1.584(3) 0.4154(10) 0.5280(9) 0.128(3) Uani 0.397(14) 1 d D U P A 2
H44C H 1.665649 0.442236 0.535708 0.153 Uiso 0.397(14) 1 calc R U P A 2
H44D H 1.508719 0.442112 0.540939 0.153 Uiso 0.397(14) 1 calc R U P A 2
O1 O 0.8998(12) 0.8439(6) 0.4391(6) 0.079(2) Uani 0.454(16) 1 d D U P B 1
C37 C 0.9120(14) 0.7761(7) 0.4351(7) 0.073(2) Uani 0.454(16) 1 d D U P B 1
H37A H 0.904061 0.762219 0.396655 0.088 Uiso 0.454(16) 1 calc R U P B 1
H37B H 0.840930 0.753028 0.454219 0.088 Uiso 0.454(16) 1 calc R U P B 1
C38 C 1.045(2) 0.7533(7) 0.4598(10) 0.070(3) Uani 0.454(16) 1 d D U P B 1
H38A H 1.035864 0.712610 0.483610 0.084 Uiso 0.454(16) 1 calc R U P B 1
H38B H 1.106249 0.741685 0.431332 0.084 Uiso 0.454(16) 1 calc R U P B 1
C39 C 1.0914(5) 0.8151(2) 0.4913(2) 0.0647(11) Uani 0.454(16) 1 d D U P B 1
H39A H 1.185926 0.823559 0.486432 0.078 Uiso 0.454(16) 1 calc R U P B 1
H39B H 1.078001 0.808553 0.530254 0.078 Uiso 0.454(16) 1 calc R U P B 1
C40 C 1.010(4) 0.8745(8) 0.4692(16) 0.070(2) Uani 0.454(16) 1 d D U P B 1
H40A H 0.979275 0.903573 0.498958 0.084 Uiso 0.454(16) 1 calc R U P B 1
H40B H 1.061975 0.903714 0.445321 0.084 Uiso 0.454(16) 1 calc R U P B 1
O1A O 0.9508(11) 0.8487(4) 0.4179(4) 0.077(2) Uani 0.546(16) 1 d D U P B 2
C37A C 0.9518(14) 0.7798(6) 0.4181(5) 0.076(2) Uani 0.546(16) 1 d D U P B 2
H37C H 0.990980 0.762882 0.384740 0.091 Uiso 0.546(16) 1 calc R U P B 2
H37D H 0.860397 0.762446 0.418153 0.091 Uiso 0.546(16) 1 calc R U P B 2
C38A C 1.0295(17) 0.7516(5) 0.4668(7) 0.067(2) Uani 0.546(16) 1 d D U P B 2
H38C H 0.971259 0.728766 0.492224 0.080 Uiso 0.546(16) 1 calc R U P B 2
H38D H 1.097003 0.718105 0.456025 0.080 Uiso 0.546(16) 1 calc R U P B 2
C39A C 1.0914(5) 0.8151(2) 0.4913(2) 0.0647(11) Uani 0.546(16) 1 d D U P B 2
H39C H 1.182719 0.820654 0.480077 0.078 Uiso 0.546(16) 1 calc R U P B 2
H39D H 1.092014 0.813296 0.531228 0.078 Uiso 0.546(16) 1 calc R U P B 2
C40A C 1.005(3) 0.8732(7) 0.4696(13) 0.070(2) Uani 0.546(16) 1 d D U P B 2
H40C H 0.934462 0.883289 0.494377 0.084 Uiso 0.546(16) 1 calc R U P B 2
H40D H 1.057582 0.915855 0.464931 0.084 Uiso 0.546(16) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 N1 2.518(3) . ?
U1 N2 2.524(2) . ?
U1 N8 2.543(2) . ?
U1 N9 2.566(3) . ?
U1 N3 2.662(2) . ?
U1 N10 2.791(2) . ?
U1 N7 2.841(3) . ?
U1 P1 3.0456(8) . ?
P1 C1 1.802(3) . ?
P1 H1 1.37(4) . ?
N1 C8 1.345(4) . ?
N1 N4 1.375(4) . ?
N2 C13 1.340(4) . ?
N2 N5 1.370(3) . ?
N3 C18 1.345(4) . ?
N3 N6 1.381(4) . ?
N4 C10 1.351(4) . ?
N4 B1 1.549(5) . ?
N5 C15 1.351(4) . ?
N5 B1 1.544(4) . ?
N6 C20 1.352(4) . ?
N6 B1 1.534(4) . ?
N7 C23 1.333(4) . ?
N7 N10 1.395(3) . ?
N8 C28 1.332(4) . ?
N8 N11 1.372(4) . ?
N9 C33 1.349(4) . ?
N9 N12 1.378(4) . ?
N10 C25 1.377(4) . ?
N10 B2 1.573(4) . ?
N11 C30 1.349(4) . ?
N11 B2 1.533(4) . ?
N12 C35 1.349(4) . ?
N12 B2 1.545(4) . ?
C1 C6 1.402(5) . ?
C1 C2 1.411(4) . ?
C2 C3 1.394(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.368(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.490(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.392(5) . ?
C9 C10 1.372(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.495(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.485(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.395(4) . ?
C14 C15 1.367(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.496(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.493(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.395(5) . ?
C19 C20 1.375(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.501(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.494(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.396(5) . ?
C24 C25 1.359(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.492(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.495(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.395(4) . ?
C29 C30 1.379(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.493(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.496(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.392(5) . ?
C34 C35 1.377(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.486(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
B1 H1B 1.0000 . ?
B2 H2B 1.0000 . ?
O2 C41 1.381(14) . ?
O2 C44 1.534(15) . ?
C41 C42 1.451(15) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.540(15) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.382(13) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
O2B C41B 1.471(19) . ?
O2B C44B 1.534(17) . ?
C41B C42B 1.454(18) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C42B C43B 1.525(17) . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
C43B C44B 1.407(16) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
O1 C37 1.321(11) . ?
O1 C40 1.441(17) . ?
C37 C38 1.522(15) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.490(12) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.502(12) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
O1A C37A 1.330(10) . ?
O1A C40A 1.449(17) . ?
C37A C38A 1.512(13) . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C38A C39A 1.494(11) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C39A C40A 1.507(11) . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C40A H40C 0.9900 . ?
C40A H40D 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
N1 U1 N2 79.28(8) . . ?
N1 U1 N8 100.52(8) . . ?
N2 U1 N8 148.35(8) . . ?
N1 U1 N9 149.34(8) . . ?
N2 U1 N9 86.05(8) . . ?
N8 U1 N9 78.40(8) . . ?
N1 U1 N3 71.68(8) . . ?
N2 U1 N3 71.09(8) . . ?
N8 U1 N3 78.77(8) . . ?
N9 U1 N3 78.15(8) . . ?
N1 U1 N10 142.19(8) . . ?
N2 U1 N10 130.32(7) . . ?
N8 U1 N10 67.14(8) . . ?
N9 U1 N10 66.05(8) . . ?
N3 U1 N10 134.18(7) . . ?
N1 U1 N7 113.51(8) . . ?
N2 U1 N7 145.18(7) . . ?
N8 U1 N7 64.15(7) . . ?
N9 U1 N7 93.82(8) . . ?
N3 U1 N7 142.92(7) . . ?
N10 U1 N7 28.67(7) . . ?
N1 U1 P1 78.91(6) . . ?
N2 U1 P1 78.46(6) . . ?
N8 U1 P1 132.93(6) . . ?
N9 U1 P1 124.41(6) . . ?
N3 U1 P1 140.74(6) . . ?
N10 U1 P1 84.63(5) . . ?
N7 U1 P1 73.00(5) . . ?
C1 P1 U1 112.11(10) . . ?
C1 P1 H1 98.3(15) . . ?
U1 P1 H1 106.8(15) . . ?
C8 N1 N4 107.0(3) . . ?
C8 N1 U1 127.1(2) . . ?
N4 N1 U1 122.64(18) . . ?
C13 N2 N5 107.1(2) . . ?
C13 N2 U1 128.80(19) . . ?
N5 N2 U1 123.21(17) . . ?
C18 N3 N6 105.5(2) . . ?
C18 N3 U1 135.2(2) . . ?
N6 N3 U1 119.21(17) . . ?
C10 N4 N1 109.0(3) . . ?
C10 N4 B1 130.1(3) . . ?
N1 N4 B1 120.9(2) . . ?
C15 N5 N2 109.1(2) . . ?
C15 N5 B1 129.7(3) . . ?
N2 N5 B1 121.2(2) . . ?
C20 N6 N3 110.4(3) . . ?
C20 N6 B1 127.0(3) . . ?
N3 N6 B1 122.4(2) . . ?
C23 N7 N10 105.9(2) . . ?
C23 N7 U1 125.41(19) . . ?
N10 N7 U1 73.70(14) . . ?
C28 N8 N11 107.0(2) . . ?
C28 N8 U1 138.1(2) . . ?
N11 N8 U1 114.50(17) . . ?
C33 N9 N12 105.7(3) . . ?
C33 N9 U1 140.4(2) . . ?
N12 N9 U1 113.75(17) . . ?
C25 N10 N7 108.8(2) . . ?
C25 N10 B2 122.1(3) . . ?
N7 N10 B2 119.9(2) . . ?
C25 N10 U1 124.81(18) . . ?
N7 N10 U1 77.63(15) . . ?
B2 N10 U1 95.70(17) . . ?
C30 N11 N8 109.6(2) . . ?
C30 N11 B2 130.6(3) . . ?
N8 N11 B2 119.8(2) . . ?
C35 N12 N9 110.6(3) . . ?
C35 N12 B2 129.5(3) . . ?
N9 N12 B2 119.9(2) . . ?
C6 C1 C2 116.9(3) . . ?
C6 C1 P1 119.0(2) . . ?
C2 C1 P1 124.1(3) . . ?
C3 C2 C1 121.0(3) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 119.4(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 120.3(4) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C1 121.4(3) . . ?
C5 C6 H6 119.3 . . ?
C1 C6 H6 119.3 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C9 109.4(3) . . ?
N1 C8 C7 120.8(3) . . ?
C9 C8 C7 129.7(3) . . ?
C10 C9 C8 106.1(3) . . ?
C10 C9 H9 127.0 . . ?
C8 C9 H9 127.0 . . ?
N4 C10 C9 108.5(3) . . ?
N4 C10 C11 123.0(4) . . ?
C9 C10 C11 128.5(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C14 109.3(3) . . ?
N2 C13 C12 121.7(3) . . ?
C14 C13 C12 129.0(3) . . ?
C15 C14 C13 106.1(3) . . ?
C15 C14 H14 127.0 . . ?
C13 C14 H14 127.0 . . ?
N5 C15 C14 108.4(3) . . ?
N5 C15 C16 123.0(3) . . ?
C14 C15 C16 128.6(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 C19 110.4(3) . . ?
N3 C18 C17 124.3(3) . . ?
C19 C18 C17 125.3(3) . . ?
C20 C19 C18 106.1(3) . . ?
C20 C19 H19 127.0 . . ?
C18 C19 H19 127.0 . . ?
N6 C20 C19 107.6(3) . . ?
N6 C20 C21 123.9(3) . . ?
C19 C20 C21 128.4(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N7 C23 C24 110.9(3) . . ?
N7 C23 C22 120.6(3) . . ?
C24 C23 C22 128.5(3) . . ?
C25 C24 C23 106.3(3) . . ?
C25 C24 H24 126.8 . . ?
C23 C24 H24 126.8 . . ?
C24 C25 N10 108.0(3) . . ?
C24 C25 C26 130.3(3) . . ?
N10 C25 C26 121.7(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N8 C28 C29 109.6(3) . . ?
N8 C28 C27 120.9(3) . . ?
C29 C28 C27 129.5(3) . . ?
C30 C29 C28 106.0(3) . . ?
C30 C29 H29 127.0 . . ?
C28 C29 H29 127.0 . . ?
N11 C30 C29 107.7(3) . . ?
N11 C30 C31 123.7(3) . . ?
C29 C30 C31 128.6(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N9 C33 C34 110.0(3) . . ?
N9 C33 C32 122.0(3) . . ?
C34 C33 C32 128.0(3) . . ?
C35 C34 C33 106.3(3) . . ?
C35 C34 H34 126.8 . . ?
C33 C34 H34 126.8 . . ?
N12 C35 C34 107.4(3) . . ?
N12 C35 C36 124.2(3) . . ?
C34 C35 C36 128.4(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N6 B1 N5 110.1(3) . . ?
N6 B1 N4 111.0(3) . . ?
N5 B1 N4 110.9(3) . . ?
N6 B1 H1B 108.2 . . ?
N5 B1 H1B 108.2 . . ?
N4 B1 H1B 108.2 . . ?
N11 B2 N12 112.2(3) . . ?
N11 B2 N10 108.9(2) . . ?
N12 B2 N10 107.0(2) . . ?
N11 B2 H2B 109.6 . . ?
N12 B2 H2B 109.6 . . ?
N10 B2 H2B 109.6 . . ?
C41 O2 C44 103.1(10) . . ?
O2 C41 C42 104.8(12) . . ?
O2 C41 H41A 110.8 . . ?
C42 C41 H41A 110.8 . . ?
O2 C41 H41B 110.8 . . ?
C42 C41 H41B 110.8 . . ?
H41A C41 H41B 108.9 . . ?
C41 C42 C43 104.3(11) . . ?
C41 C42 H42A 110.9 . . ?
C43 C42 H42A 110.9 . . ?
C41 C42 H42B 110.9 . . ?
C43 C42 H42B 110.9 . . ?
H42A C42 H42B 108.9 . . ?
C44 C43 C42 104.6(10) . . ?
C44 C43 H43A 110.8 . . ?
C42 C43 H43A 110.8 . . ?
C44 C43 H43B 110.8 . . ?
C42 C43 H43B 110.8 . . ?
H43A C43 H43B 108.9 . . ?
C43 C44 O2 107.7(11) . . ?
C43 C44 H44A 110.2 . . ?
O2 C44 H44A 110.2 . . ?
C43 C44 H44B 110.2 . . ?
O2 C44 H44B 110.2 . . ?
H44A C44 H44B 108.5 . . ?
C41B O2B C44B 98.4(16) . . ?
C42B C41B O2B 99.6(17) . . ?
C42B C41B H41C 111.8 . . ?
O2B C41B H41C 111.8 . . ?
C42B C41B H41D 111.8 . . ?
O2B C41B H41D 111.8 . . ?
H41C C41B H41D 109.6 . . ?
C41B C42B C43B 98.8(15) . . ?
C41B C42B H42C 112.0 . . ?
C43B C42B H42C 112.0 . . ?
C41B C42B H42D 112.0 . . ?
C43B C42B H42D 112.0 . . ?
H42C C42B H42D 109.7 . . ?
C44B C43B C42B 106.3(14) . . ?
C44B C43B H43C 110.5 . . ?
C42B C43B H43C 110.5 . . ?
C44B C43B H43D 110.5 . . ?
C42B C43B H43D 110.5 . . ?
H43C C43B H43D 108.7 . . ?
C43B C44B O2B 105.1(13) . . ?
C43B C44B H44C 110.7 . . ?
O2B C44B H44C 110.7 . . ?
C43B C44B H44D 110.7 . . ?
O2B C44B H44D 110.7 . . ?
H44C C44B H44D 108.8 . . ?
C37 O1 C40 111.8(9) . . ?
O1 C37 C38 110.0(9) . . ?
O1 C37 H37A 109.7 . . ?
C38 C37 H37A 109.7 . . ?
O1 C37 H37B 109.7 . . ?
C38 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
C39 C38 C37 103.3(10) . . ?
C39 C38 H38A 111.1 . . ?
C37 C38 H38A 111.1 . . ?
C39 C38 H38B 111.1 . . ?
C37 C38 H38B 111.1 . . ?
H38A C38 H38B 109.1 . . ?
C38 C39 C40 105.4(8) . . ?
C38 C39 H39A 110.7 . . ?
C40 C39 H39A 110.7 . . ?
C38 C39 H39B 110.7 . . ?
C40 C39 H39B 110.7 . . ?
H39A C39 H39B 108.8 . . ?
O1 C40 C39 106.1(10) . . ?
O1 C40 H40A 110.5 . . ?
C39 C40 H40A 110.5 . . ?
O1 C40 H40B 110.5 . . ?
C39 C40 H40B 110.5 . . ?
H40A C40 H40B 108.7 . . ?
C37A O1A C40A 108.8(9) . . ?
O1A C37A C38A 111.5(8) . . ?
O1A C37A H37C 109.3 . . ?
C38A C37A H37C 109.3 . . ?
O1A C37A H37D 109.3 . . ?
C38A C37A H37D 109.3 . . ?
H37C C37A H37D 108.0 . . ?
C39A C38A C37A 102.8(8) . . ?
C39A C38A H38C 111.2 . . ?
C37A C38A H38C 111.2 . . ?
C39A C38A H38D 111.2 . . ?
C37A C38A H38D 111.2 . . ?
H38C C38A H38D 109.1 . . ?
C38A C39A C40A 103.9(7) . . ?
C38A C39A H39C 111.0 . . ?
C40A C39A H39C 111.0 . . ?
C38A C39A H39D 111.0 . . ?
C40A C39A H39D 111.0 . . ?
H39C C39A H39D 109.0 . . ?
O1A C40A C39A 105.2(10) . . ?
O1A C40A H40C 110.7 . . ?
C39A C40A H40C 110.7 . . ?
O1A C40A H40D 110.7 . . ?
C39A C40A H40D 110.7 . . ?
H40C C40A H40D 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 N1 N4 C10 0.0(3) . . . . ?
U1 N1 N4 C10 -160.9(2) . . . . ?
C8 N1 N4 B1 178.4(3) . . . . ?
U1 N1 N4 B1 17.5(3) . . . . ?
C13 N2 N5 C15 0.0(3) . . . . ?
U1 N2 N5 C15 170.2(2) . . . . ?
C13 N2 N5 B1 179.3(3) . . . . ?
U1 N2 N5 B1 -10.6(4) . . . . ?
C18 N3 N6 C20 0.3(3) . . . . ?
U1 N3 N6 C20 178.96(18) . . . . ?
C18 N3 N6 B1 -175.5(3) . . . . ?
U1 N3 N6 B1 3.2(3) . . . . ?
C23 N7 N10 C25 -0.1(3) . . . . ?
U1 N7 N10 C25 122.9(2) . . . . ?
C23 N7 N10 B2 147.5(3) . . . . ?
U1 N7 N10 B2 -89.5(2) . . . . ?
C23 N7 N10 U1 -123.0(2) . . . . ?
C28 N8 N11 C30 0.2(3) . . . . ?
U1 N8 N11 C30 174.64(19) . . . . ?
C28 N8 N11 B2 -177.3(3) . . . . ?
U1 N8 N11 B2 -2.8(3) . . . . ?
C33 N9 N12 C35 1.2(3) . . . . ?
U1 N9 N12 C35 177.5(2) . . . . ?
C33 N9 N12 B2 -176.2(3) . . . . ?
U1 N9 N12 B2 0.1(3) . . . . ?
U1 P1 C1 C6 69.6(3) . . . . ?
U1 P1 C1 C2 -112.7(3) . . . . ?
C6 C1 C2 C3 -2.6(5) . . . . ?
P1 C1 C2 C3 179.6(3) . . . . ?
C1 C2 C3 C4 1.7(6) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
C3 C4 C5 C6 -0.1(6) . . . . ?
C4 C5 C6 C1 -0.9(6) . . . . ?
C2 C1 C6 C5 2.1(5) . . . . ?
P1 C1 C6 C5 -179.9(3) . . . . ?
N4 N1 C8 C9 0.0(3) . . . . ?
U1 N1 C8 C9 159.9(2) . . . . ?
N4 N1 C8 C7 179.4(3) . . . . ?
U1 N1 C8 C7 -20.8(4) . . . . ?
N1 C8 C9 C10 -0.1(4) . . . . ?
C7 C8 C9 C10 -179.4(3) . . . . ?
N1 N4 C10 C9 -0.1(4) . . . . ?
B1 N4 C10 C9 -178.3(3) . . . . ?
N1 N4 C10 C11 179.2(3) . . . . ?
B1 N4 C10 C11 1.0(5) . . . . ?
C8 C9 C10 N4 0.1(4) . . . . ?
C8 C9 C10 C11 -179.2(4) . . . . ?
N5 N2 C13 C14 -0.2(3) . . . . ?
U1 N2 C13 C14 -169.6(2) . . . . ?
N5 N2 C13 C12 180.0(3) . . . . ?
U1 N2 C13 C12 10.6(4) . . . . ?
N2 C13 C14 C15 0.3(4) . . . . ?
C12 C13 C14 C15 -179.9(3) . . . . ?
N2 N5 C15 C14 0.2(4) . . . . ?
B1 N5 C15 C14 -179.1(3) . . . . ?
N2 N5 C15 C16 -179.2(3) . . . . ?
B1 N5 C15 C16 1.6(6) . . . . ?
C13 C14 C15 N5 -0.3(4) . . . . ?
C13 C14 C15 C16 179.0(4) . . . . ?
N6 N3 C18 C19 -0.5(3) . . . . ?
U1 N3 C18 C19 -178.9(2) . . . . ?
N6 N3 C18 C17 178.3(3) . . . . ?
U1 N3 C18 C17 0.0(5) . . . . ?
N3 C18 C19 C20 0.6(4) . . . . ?
C17 C18 C19 C20 -178.3(3) . . . . ?
N3 N6 C20 C19 0.1(3) . . . . ?
B1 N6 C20 C19 175.6(3) . . . . ?
N3 N6 C20 C21 -179.9(3) . . . . ?
B1 N6 C20 C21 -4.4(5) . . . . ?
C18 C19 C20 N6 -0.4(4) . . . . ?
C18 C19 C20 C21 179.6(3) . . . . ?
N10 N7 C23 C24 -0.3(3) . . . . ?
U1 N7 C23 C24 -81.4(3) . . . . ?
N10 N7 C23 C22 178.6(3) . . . . ?
U1 N7 C23 C22 97.5(3) . . . . ?
N7 C23 C24 C25 0.6(4) . . . . ?
C22 C23 C24 C25 -178.1(3) . . . . ?
C23 C24 C25 N10 -0.7(4) . . . . ?
C23 C24 C25 C26 179.7(3) . . . . ?
N7 N10 C25 C24 0.5(3) . . . . ?
B2 N10 C25 C24 -146.3(3) . . . . ?
U1 N10 C25 C24 88.3(3) . . . . ?
N7 N10 C25 C26 -179.9(3) . . . . ?
B2 N10 C25 C26 33.3(4) . . . . ?
U1 N10 C25 C26 -92.1(3) . . . . ?
N11 N8 C28 C29 0.0(4) . . . . ?
U1 N8 C28 C29 -172.5(2) . . . . ?
N11 N8 C28 C27 180.0(3) . . . . ?
U1 N8 C28 C27 7.5(5) . . . . ?
N8 C28 C29 C30 -0.2(4) . . . . ?
C27 C28 C29 C30 179.9(3) . . . . ?
N8 N11 C30 C29 -0.3(3) . . . . ?
B2 N11 C30 C29 176.9(3) . . . . ?
N8 N11 C30 C31 179.1(3) . . . . ?
B2 N11 C30 C31 -3.7(5) . . . . ?
C28 C29 C30 N11 0.3(4) . . . . ?
C28 C29 C30 C31 -179.1(3) . . . . ?
N12 N9 C33 C34 -0.8(4) . . . . ?
U1 N9 C33 C34 -175.5(3) . . . . ?
N12 N9 C33 C32 177.7(3) . . . . ?
U1 N9 C33 C32 3.0(5) . . . . ?
N9 C33 C34 C35 0.1(4) . . . . ?
C32 C33 C34 C35 -178.3(4) . . . . ?
N9 N12 C35 C34 -1.1(4) . . . . ?
B2 N12 C35 C34 176.0(3) . . . . ?
N9 N12 C35 C36 178.4(4) . . . . ?
B2 N12 C35 C36 -4.5(6) . . . . ?
C33 C34 C35 N12 0.6(4) . . . . ?
C33 C34 C35 C36 -178.9(4) . . . . ?
C20 N6 B1 N5 -115.0(3) . . . . ?
N3 N6 B1 N5 60.0(4) . . . . ?
C20 N6 B1 N4 121.7(3) . . . . ?
N3 N6 B1 N4 -63.3(3) . . . . ?
C15 N5 B1 N6 121.6(3) . . . . ?
N2 N5 B1 N6 -57.5(4) . . . . ?
C15 N5 B1 N4 -115.1(4) . . . . ?
N2 N5 B1 N4 65.8(3) . . . . ?
C10 N4 B1 N6 -129.4(3) . . . . ?
N1 N4 B1 N6 52.5(3) . . . . ?
C10 N4 B1 N5 107.8(3) . . . . ?
N1 N4 B1 N5 -70.2(3) . . . . ?
C30 N11 B2 N12 114.2(3) . . . . ?
N8 N11 B2 N12 -68.9(3) . . . . ?
C30 N11 B2 N10 -127.5(3) . . . . ?
N8 N11 B2 N10 49.4(3) . . . . ?
C35 N12 B2 N11 -106.3(4) . . . . ?
N9 N12 B2 N11 70.6(3) . . . . ?
C35 N12 B2 N10 134.3(3) . . . . ?
N9 N12 B2 N10 -48.8(3) . . . . ?
C25 N10 B2 N11 162.7(3) . . . . ?
N7 N10 B2 N11 19.4(4) . . . . ?
U1 N10 B2 N11 -59.6(2) . . . . ?
C25 N10 B2 N12 -75.8(3) . . . . ?
N7 N10 B2 N12 140.9(3) . . . . ?
U1 N10 B2 N12 61.9(2) . . . . ?
C44 O2 C41 C42 39(3) . . . . ?
O2 C41 C42 C43 -36(3) . . . . ?
C41 C42 C43 C44 17(2) . . . . ?
C42 C43 C44 O2 6.8(19) . . . . ?
C41 O2 C44 C43 -29(2) . . . . ?
C44B O2B C41B C42B -53(3) . . . . ?
O2B C41B C42B C43B 53(3) . . . . ?
C41B C42B C43B C44B -32(3) . . . . ?
C42B C43B C44B O2B -1(3) . . . . ?
C41B O2B C44B C43B 33(3) . . . . ?
C40 O1 C37 C38 -5(3) . . . . ?
O1 C37 C38 C39 15(2) . . . . ?
C37 C38 C39 C40 -18(3) . . . . ?
C37 O1 C40 C39 -7(4) . . . . ?
C38 C39 C40 O1 16(4) . . . . ?
C40A O1A C37A C38A -10(2) . . . . ?
O1A C37A C38A C39A -8.2(18) . . . . ?
C37A C38A C39A C40A 22(2) . . . . ?
C37A O1A C40A C39A 24(3) . . . . ?
C38A C39A C40A O1A -28(3) . . . . ?

_refine_diff_density_max         2.493
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.102



####################################################################### 
# 
# 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_dp4184_a_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2162661'
loop_
_audit_author_name
_audit_author_address
'Diana Perales'
;Purdue University
United States of America
;
_audit_update_record             
;
2022-03-28 deposited with the CCDC.	2022-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H74 B2 N12 P U'
_chemical_formula_sum            'C48 H74 B2 N12 P U'
_chemical_formula_weight         1109.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   23.1916(8)
_cell_length_b                   10.9114(3)
_cell_length_c                   23.5679(8)
_cell_angle_alpha                90
_cell_angle_beta                 118.9150(10)
_cell_angle_gamma                90
_cell_volume                     5220.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9918
_cell_measurement_theta_min      3.7206
_cell_measurement_theta_max      72.1329

_exptl_crystal_description       rod
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_F_000             2252
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    9.379
_shelx_estimated_absorpt_T_min   0.454
_shelx_estimated_absorpt_T_max   0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5173
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D. (2015). J. Appl. Cryst. 48, 3-10.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I-mu-S microsource X-ray tube'
_diffrn_source_current           '1.0 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_measurement_device_type  
;
Bruker AXS D8 Quest diffractometer with PhotonIII_C14 charge-integrating pixel 
array detector (CPAD)
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_reflns_number            31924
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.194
_diffrn_reflns_theta_max         72.146
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             10132
_reflns_number_gt                8488
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Apex3 v2019.11-0 (Bruker, 2020)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2020)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2020)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015a, 2018), 
SHELXLE Rev1117 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+5.5020P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10132
_refine_ls_number_parameters     603
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.0780
_refine_ls_wR_factor_gt          0.0750
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.74918(2) 0.67951(2) 0.47032(2) 0.02299(5) Uani 1 1 d . . . . .
P1 P 0.61202(6) 0.66518(14) 0.36036(6) 0.0330(3) Uani 1 1 d . . . . .
H1P H 0.587(3) 0.751(6) 0.381(3) 0.050 Uiso 1 1 d . U . . .
N1 N 0.8647(2) 0.5747(4) 0.54900(18) 0.0277(9) Uani 1 1 d . . . . .
N2 N 0.8015(2) 0.6295(4) 0.39996(18) 0.0318(10) Uani 1 1 d . . . . .
N3 N 0.73898(18) 0.4411(4) 0.46560(18) 0.0257(9) Uani 1 1 d . . . . .
N4 N 0.88694(19) 0.4842(4) 0.52427(18) 0.0279(9) Uani 1 1 d . . . . .
N5 N 0.82909(19) 0.5171(4) 0.40207(18) 0.0263(9) Uani 1 1 d . . . . .
N6 N 0.7803(2) 0.3726(4) 0.45199(18) 0.0266(9) Uani 1 1 d . . . . .
N7 N 0.6957(2) 0.9138(4) 0.43453(18) 0.0286(9) Uani 1 1 d . . . . .
N8 N 0.7508(2) 0.7121(4) 0.5781(2) 0.0362(11) Uani 1 1 d . . . . .
N9 N 0.8334(2) 0.8551(4) 0.52249(18) 0.0279(10) Uani 1 1 d . . . . .
N10 N 0.6917(2) 0.9241(4) 0.49141(19) 0.0272(9) Uani 1 1 d . . . . .
N11 N 0.7580(2) 0.8267(4) 0.60180(17) 0.0281(9) Uani 1 1 d . . . . .
N12 N 0.8168(2) 0.9478(4) 0.55146(18) 0.0283(9) Uani 1 1 d . . . . .
C1 C 0.5462(2) 0.5501(5) 0.3328(2) 0.0275(11) Uani 1 1 d . . . . .
C2 C 0.6368(3) 0.4063(6) 0.4735(3) 0.0376(13) Uani 1 1 d . . . . .
H2A H 0.594344 0.380071 0.437630 0.056 Uiso 1 1 calc R U . . .
H2B H 0.637375 0.495758 0.477295 0.056 Uiso 1 1 calc R U . . .
H2C H 0.642933 0.369282 0.513986 0.056 Uiso 1 1 calc R U . . .
C3 C 0.6910(2) 0.3662(5) 0.4609(2) 0.0289(11) Uani 1 1 d . . . . .
C4 C 0.7021(3) 0.2491(5) 0.4446(3) 0.0345(12) Uani 1 1 d . . . . .
H4 H 0.676123 0.178162 0.439024 0.041 Uiso 1 1 calc R U . . .
C5 C 0.7582(3) 0.2561(5) 0.4381(2) 0.0316(12) Uani 1 1 d . . . . .
C6 C 0.7889(3) 0.1583(5) 0.4171(3) 0.0398(13) Uani 1 1 d . . . . .
H6A H 0.770300 0.078547 0.418669 0.060 Uiso 1 1 calc R U . . .
H6B H 0.836576 0.157471 0.446116 0.060 Uiso 1 1 calc R U . . .
H6C H 0.779854 0.174844 0.372663 0.060 Uiso 1 1 calc R U . . .
C7 C 0.8684(3) 0.3923(6) 0.3394(3) 0.0455(16) Uani 1 1 d . . . . .
H7A H 0.840388 0.322037 0.335389 0.068 Uiso 1 1 calc R U . . .
H7B H 0.912637 0.379181 0.375932 0.068 Uiso 1 1 calc R U . . .
H7C H 0.871126 0.401242 0.299366 0.068 Uiso 1 1 calc R U . . .
C8 C 0.8397(2) 0.5056(6) 0.3507(2) 0.0337(13) Uani 1 1 d . . . . .
C9 C 0.8192(3) 0.6111(6) 0.3155(2) 0.0391(14) Uani 1 1 d . . . . .
H9 H 0.820602 0.629368 0.276798 0.047 Uiso 1 1 calc R U . . .
C10 C 0.7959(3) 0.6866(6) 0.3472(2) 0.0383(13) Uani 1 1 d . . . . .
C11 C 0.7673(4) 0.8117(7) 0.3304(3) 0.065(2) Uani 1 1 d . . . . .
H11A H 0.719124 0.806075 0.306170 0.098 Uiso 1 1 calc R U . . .
H11B H 0.783302 0.852982 0.303792 0.098 Uiso 1 1 calc R U . . .
H11C H 0.780543 0.858732 0.370289 0.098 Uiso 1 1 calc R U . . .
C12 C 0.9878(3) 0.3569(6) 0.5555(3) 0.0420(14) Uani 1 1 d . . . . .
H12A H 0.964054 0.278689 0.543959 0.063 Uiso 1 1 calc R U . . .
H12B H 1.030435 0.346220 0.594620 0.063 Uiso 1 1 calc R U . . .
H12C H 0.994835 0.384444 0.519739 0.063 Uiso 1 1 calc R U . . .
C13 C 0.9484(2) 0.4500(5) 0.5679(2) 0.0307(12) Uani 1 1 d . . . . .
C14 C 0.9664(2) 0.5186(5) 0.6228(2) 0.0335(13) Uani 1 1 d . . . . .
H14 H 1.006795 0.513457 0.662222 0.040 Uiso 1 1 calc R U . . .
C15 C 0.9145(2) 0.5966(5) 0.6097(2) 0.0307(12) Uani 1 1 d . . . . .
C16 C 0.9125(3) 0.6909(6) 0.6547(2) 0.0405(14) Uani 1 1 d . . . . .
H16A H 0.894273 0.767392 0.630828 0.061 Uiso 1 1 calc R U . . .
H16B H 0.957239 0.705713 0.690007 0.061 Uiso 1 1 calc R U . . .
H16C H 0.884718 0.661679 0.672626 0.061 Uiso 1 1 calc R U . . .
C17 C 0.9270(3) 0.8119(6) 0.5015(3) 0.0454(15) Uani 1 1 d . . . . .
H17A H 0.918788 0.725152 0.505889 0.068 Uiso 1 1 calc R U . . .
H17B H 0.974323 0.828446 0.526353 0.068 Uiso 1 1 calc R U . . .
H17C H 0.911109 0.831047 0.455723 0.068 Uiso 1 1 calc R U . . .
C18 C 0.8916(3) 0.8890(6) 0.5267(2) 0.0337(12) Uani 1 1 d . . . . .
C19 C 0.9105(3) 1.0020(5) 0.5571(2) 0.0327(12) Uani 1 1 d . . . . .
H19 H 0.948916 1.046918 0.565582 0.039 Uiso 1 1 calc R U . . .
C20 C 0.8629(3) 1.0366(5) 0.5726(2) 0.0321(12) Uani 1 1 d . . . . .
C21 C 0.8589(3) 1.1513(5) 0.6060(3) 0.0428(15) Uani 1 1 d . . . . .
H21A H 0.892023 1.210119 0.608655 0.064 Uiso 1 1 calc R U . . .
H21B H 0.867076 1.131084 0.649797 0.064 Uiso 1 1 calc R U . . .
H21C H 0.814892 1.187460 0.581275 0.064 Uiso 1 1 calc R U . . .
C22 C 0.7812(3) 0.9393(6) 0.7033(3) 0.0492(16) Uani 1 1 d . . . . .
H22A H 0.743952 0.995112 0.679885 0.074 Uiso 1 1 calc R U . . .
H22B H 0.821923 0.979144 0.710231 0.074 Uiso 1 1 calc R U . . .
H22C H 0.784646 0.918454 0.745318 0.074 Uiso 1 1 calc R U . . .
C23 C 0.7704(2) 0.8246(6) 0.6643(2) 0.0361(13) Uani 1 1 d . . . . .
C24 C 0.7721(3) 0.7057(6) 0.6825(2) 0.0345(13) Uani 1 1 d . . . . .
H24 H 0.779400 0.676974 0.723473 0.041 Uiso 1 1 calc R U . . .
C25 C 0.7611(2) 0.6347(5) 0.6293(2) 0.0311(12) Uani 1 1 d . . . . .
C26 C 0.7604(3) 0.4979(6) 0.6244(3) 0.0446(15) Uani 1 1 d . . . . .
H26A H 0.720752 0.465621 0.623836 0.067 Uiso 1 1 calc R U . . .
H26B H 0.799581 0.464302 0.661676 0.067 Uiso 1 1 calc R U . . .
H26C H 0.760546 0.474277 0.584290 0.067 Uiso 1 1 calc R U . . .
C27 C 0.6229(3) 0.9669(6) 0.3183(2) 0.0449(15) Uani 1 1 d . . . . .
H27A H 0.602582 0.891103 0.294795 0.067 Uiso 1 1 calc R U . . .
H27B H 0.663841 0.982140 0.316861 0.067 Uiso 1 1 calc R U . . .
H27C H 0.592524 1.035556 0.297950 0.067 Uiso 1 1 calc R U . . .
C28 C 0.6379(3) 0.9546(5) 0.3874(2) 0.0325(12) Uani 1 1 d . . . . .
C29 C 0.5969(3) 0.9898(5) 0.4127(2) 0.0343(12) Uani 1 1 d . . . . .
H29 H 0.553362 1.021397 0.389338 0.041 Uiso 1 1 calc R U . . .
C30 C 0.6326(3) 0.9693(5) 0.4783(2) 0.0338(12) Uani 1 1 d . . . . .
C31 C 0.6139(3) 0.9960(7) 0.5298(3) 0.0536(18) Uani 1 1 d . . . . .
H31A H 0.566283 1.009407 0.509577 0.080 Uiso 1 1 calc R U . . .
H31B H 0.637103 1.069678 0.553805 0.080 Uiso 1 1 calc R U . . .
H31C H 0.626237 0.926394 0.559708 0.080 Uiso 1 1 calc R U . . .
C32 C 0.4956(2) 0.5477(5) 0.3514(2) 0.0291(11) Uani 1 1 d . . . . .
C33 C 0.4577(2) 0.4422(5) 0.3395(2) 0.0282(11) Uani 1 1 d . . . . .
H33 H 0.425894 0.440179 0.353852 0.034 Uiso 1 1 calc R U . . .
C34 C 0.4637(2) 0.3390(5) 0.3076(2) 0.0272(11) Uani 1 1 d . . . . .
C35 C 0.5067(2) 0.3503(5) 0.2827(2) 0.0280(11) Uani 1 1 d . . . . .
H35 H 0.509427 0.284290 0.257778 0.034 Uiso 1 1 calc R U . . .
C36 C 0.5464(2) 0.4531(5) 0.2920(2) 0.0268(11) Uani 1 1 d . . . . .
C37 C 0.5858(2) 0.4551(5) 0.2539(2) 0.0317(12) Uani 1 1 d . . . . .
C38 C 0.5681(3) 0.3467(5) 0.2069(2) 0.0371(14) Uani 1 1 d . . . . .
H38A H 0.520221 0.343778 0.178791 0.056 Uiso 1 1 calc R U . . .
H38B H 0.583036 0.270198 0.231543 0.056 Uiso 1 1 calc R U . . .
H38C H 0.589636 0.356903 0.180212 0.056 Uiso 1 1 calc R U . . .
C39 C 0.5683(3) 0.5715(6) 0.2114(2) 0.0409(14) Uani 1 1 d . . . . .
H39A H 0.590996 0.569416 0.185454 0.061 Uiso 1 1 calc R U . . .
H39B H 0.582258 0.644212 0.239219 0.061 Uiso 1 1 calc R U . . .
H39C H 0.520617 0.574565 0.182467 0.061 Uiso 1 1 calc R U . . .
C40 C 0.6610(3) 0.4457(6) 0.2990(2) 0.0382(14) Uani 1 1 d . . . . .
H40A H 0.683508 0.446547 0.272892 0.057 Uiso 1 1 calc R U . . .
H40B H 0.671227 0.369138 0.323746 0.057 Uiso 1 1 calc R U . . .
H40C H 0.676011 0.515399 0.328932 0.057 Uiso 1 1 calc R U . . .
C41 C 0.4788(3) 0.6558(5) 0.3842(2) 0.0341(13) Uani 1 1 d . . . . .
C42 C 0.4168(3) 0.6291(6) 0.3912(3) 0.0416(14) Uani 1 1 d . . . . .
H42A H 0.379081 0.613728 0.348277 0.062 Uiso 1 1 calc R U . . .
H42B H 0.407376 0.699993 0.410950 0.062 Uiso 1 1 calc R U . . .
H42C H 0.424719 0.556924 0.418713 0.062 Uiso 1 1 calc R U . . .
C43 C 0.5326(3) 0.6809(6) 0.4540(2) 0.0402(13) Uani 1 1 d . . . . .
H43A H 0.574805 0.693826 0.454725 0.060 Uiso 1 1 calc R U . . .
H43B H 0.536274 0.610619 0.481396 0.060 Uiso 1 1 calc R U . . .
H43C H 0.521162 0.754322 0.470329 0.060 Uiso 1 1 calc R U . . .
C44 C 0.4599(3) 0.7697(6) 0.3403(3) 0.0394(13) Uani 1 1 d . . . . .
H44A H 0.495642 0.789645 0.330929 0.059 Uiso 1 1 calc R U . . .
H44B H 0.452359 0.839075 0.362269 0.059 Uiso 1 1 calc R U . . .
H44C H 0.419550 0.752775 0.299587 0.059 Uiso 1 1 calc R U . . .
C45 C 0.4243(3) 0.2235(5) 0.3021(2) 0.0326(12) Uani 1 1 d . . . . .
C46 C 0.4422(4) 0.1800(6) 0.3702(3) 0.0557(18) Uani 1 1 d . . . . .
H46A H 0.417249 0.105498 0.367320 0.084 Uiso 1 1 calc R U . . .
H46B H 0.431205 0.244162 0.392533 0.084 Uiso 1 1 calc R U . . .
H46C H 0.489441 0.162367 0.394540 0.084 Uiso 1 1 calc R U . . .
C47 C 0.3502(3) 0.2506(6) 0.2654(3) 0.0465(15) Uani 1 1 d . . . . .
H47A H 0.337243 0.273653 0.220586 0.070 Uiso 1 1 calc R U . . .
H47B H 0.340235 0.318176 0.286657 0.070 Uiso 1 1 calc R U . . .
H47C H 0.325714 0.177406 0.265366 0.070 Uiso 1 1 calc R U . . .
C48 C 0.4378(3) 0.1198(5) 0.2662(2) 0.0369(13) Uani 1 1 d . . . . .
H48A H 0.412874 0.046738 0.265571 0.055 Uiso 1 1 calc R U . . .
H48B H 0.484939 0.100823 0.288432 0.055 Uiso 1 1 calc R U . . .
H48C H 0.424046 0.145515 0.221624 0.055 Uiso 1 1 calc R U . . .
B1 B 0.8440(3) 0.4250(6) 0.4570(3) 0.0274(13) Uani 1 1 d . . . . .
H1 H 0.8720(14) 0.349(4) 0.4519(4) 0.033 Uiso 1 1 calc R U . . .
B2 B 0.7548(3) 0.9389(6) 0.5602(3) 0.0301(13) Uani 1 1 d . . . . .
H2 H 0.7503(4) 1.022(4) 0.5832(12) 0.036 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 N2 2.542(4) . ?
U1 N8 2.547(4) . ?
U1 N9 2.584(4) . ?
U1 N3 2.610(4) . ?
U1 N1 2.668(4) . ?
U1 N7 2.788(4) . ?
U1 P1 2.9813(13) . ?
P1 C1 1.836(5) . ?
P1 H1P 1.31(6) . ?
N1 C15 1.357(6) . ?
N1 N4 1.368(6) . ?
N2 C10 1.341(6) . ?
N2 N5 1.373(6) . ?
N3 C3 1.341(6) . ?
N3 N6 1.370(6) . ?
N4 C13 1.345(6) . ?
N4 B1 1.547(7) . ?
N5 C8 1.352(6) . ?
N5 B1 1.541(7) . ?
N6 C5 1.351(7) . ?
N6 B1 1.535(7) . ?
N7 C28 1.338(7) . ?
N7 N10 1.392(5) . ?
N8 N11 1.346(6) . ?
N8 C25 1.396(6) . ?
N9 C18 1.356(7) . ?
N9 N12 1.376(6) . ?
N10 C30 1.345(7) . ?
N10 B2 1.582(7) . ?
N11 C23 1.359(6) . ?
N11 B2 1.547(7) . ?
N12 C20 1.347(6) . ?
N12 B2 1.551(7) . ?
C1 C36 1.431(7) . ?
C1 C32 1.438(7) . ?
C2 C3 1.492(7) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.393(8) . ?
C4 C5 1.384(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.493(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.488(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.364(8) . ?
C9 C10 1.384(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.485(9) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.486(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.375(7) . ?
C14 C15 1.382(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.493(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.483(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.388(8) . ?
C19 C20 1.373(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.505(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.500(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.360(8) . ?
C24 C25 1.388(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.497(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.499(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.397(8) . ?
C29 C30 1.374(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.503(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.392(7) . ?
C32 C41 1.559(7) . ?
C33 C34 1.397(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(7) . ?
C34 C45 1.525(7) . ?
C35 C36 1.399(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.562(7) . ?
C37 C38 1.534(7) . ?
C37 C39 1.545(8) . ?
C37 C40 1.546(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C43 1.533(7) . ?
C41 C44 1.540(8) . ?
C41 C42 1.552(8) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.527(7) . ?
C45 C48 1.532(8) . ?
C45 C47 1.534(8) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
B1 H1 1.10(5) . ?
B2 H2 1.09(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 U1 N8 153.99(14) . . ?
N2 U1 N9 88.87(14) . . ?
N8 U1 N9 77.20(14) . . ?
N2 U1 N3 79.64(14) . . ?
N8 U1 N3 98.00(13) . . ?
N9 U1 N3 142.33(12) . . ?
N2 U1 N1 74.10(12) . . ?
N8 U1 N1 80.85(14) . . ?
N9 U1 N1 73.32(13) . . ?
N3 U1 N1 69.04(12) . . ?
N2 U1 N7 106.40(13) . . ?
N8 U1 N7 87.91(13) . . ?
N9 U1 N7 65.65(13) . . ?
N3 U1 N7 152.02(12) . . ?
N1 U1 N7 138.90(13) . . ?
N2 U1 P1 93.82(9) . . ?
N8 U1 P1 111.69(12) . . ?
N9 U1 P1 134.11(10) . . ?
N3 U1 P1 82.76(9) . . ?
N1 U1 P1 150.74(10) . . ?
N7 U1 P1 69.72(9) . . ?
C1 P1 U1 134.34(17) . . ?
C1 P1 H1P 100(3) . . ?
U1 P1 H1P 96(3) . . ?
C15 N1 N4 105.8(4) . . ?
C15 N1 U1 135.6(4) . . ?
N4 N1 U1 118.2(3) . . ?
C10 N2 N5 106.4(4) . . ?
C10 N2 U1 130.0(4) . . ?
N5 N2 U1 122.0(3) . . ?
C3 N3 N6 107.1(4) . . ?
C3 N3 U1 131.7(3) . . ?
N6 N3 U1 119.6(3) . . ?
C13 N4 N1 110.7(4) . . ?
C13 N4 B1 125.8(5) . . ?
N1 N4 B1 123.3(4) . . ?
C8 N5 N2 109.5(4) . . ?
C8 N5 B1 128.8(5) . . ?
N2 N5 B1 121.6(4) . . ?
C5 N6 N3 110.1(4) . . ?
C5 N6 B1 127.4(5) . . ?
N3 N6 B1 122.4(4) . . ?
C28 N7 N10 105.4(4) . . ?
C28 N7 U1 132.6(4) . . ?
N10 N7 U1 90.5(3) . . ?
N11 N8 C25 105.6(4) . . ?
N11 N8 U1 118.8(3) . . ?
C25 N8 U1 133.8(4) . . ?
C18 N9 N12 105.8(4) . . ?
C18 N9 U1 137.2(4) . . ?
N12 N9 U1 116.9(3) . . ?
C30 N10 N7 110.0(4) . . ?
C30 N10 B2 122.2(4) . . ?
N7 N10 B2 122.5(4) . . ?
N8 N11 C23 110.7(5) . . ?
N8 N11 B2 120.9(4) . . ?
C23 N11 B2 128.4(5) . . ?
C20 N12 N9 110.5(4) . . ?
C20 N12 B2 128.1(5) . . ?
N9 N12 B2 121.3(4) . . ?
C36 C1 C32 117.4(5) . . ?
C36 C1 P1 118.1(4) . . ?
C32 C1 P1 124.5(4) . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N3 C3 C4 109.0(5) . . ?
N3 C3 C2 123.4(5) . . ?
C4 C3 C2 127.6(5) . . ?
C5 C4 C3 106.8(5) . . ?
C5 C4 H4 126.6 . . ?
C3 C4 H4 126.6 . . ?
N6 C5 C4 106.9(5) . . ?
N6 C5 C6 124.6(5) . . ?
C4 C5 C6 128.4(5) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N5 C8 C9 107.8(5) . . ?
N5 C8 C7 121.9(5) . . ?
C9 C8 C7 130.3(5) . . ?
C8 C9 C10 106.7(5) . . ?
C8 C9 H9 126.7 . . ?
C10 C9 H9 126.7 . . ?
N2 C10 C9 109.6(5) . . ?
N2 C10 C11 120.3(5) . . ?
C9 C10 C11 130.1(5) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N4 C13 C14 107.2(5) . . ?
N4 C13 C12 124.4(5) . . ?
C14 C13 C12 128.4(5) . . ?
C13 C14 C15 106.9(4) . . ?
C13 C14 H14 126.6 . . ?
C15 C14 H14 126.6 . . ?
N1 C15 C14 109.4(5) . . ?
N1 C15 C16 124.5(5) . . ?
C14 C15 C16 126.1(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N9 C18 C19 109.5(5) . . ?
N9 C18 C17 122.6(5) . . ?
C19 C18 C17 127.9(5) . . ?
C20 C19 C18 106.8(5) . . ?
C20 C19 H19 126.6 . . ?
C18 C19 H19 126.6 . . ?
N12 C20 C19 107.5(5) . . ?
N12 C20 C21 123.6(5) . . ?
C19 C20 C21 128.9(5) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N11 C23 C24 108.4(5) . . ?
N11 C23 C22 122.4(6) . . ?
C24 C23 C22 129.2(5) . . ?
C23 C24 C25 106.5(4) . . ?
C23 C24 H24 126.8 . . ?
C25 C24 H24 126.8 . . ?
C24 C25 N8 108.8(5) . . ?
C24 C25 C26 128.2(5) . . ?
N8 C25 C26 123.0(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N7 C28 C29 110.7(4) . . ?
N7 C28 C27 123.0(5) . . ?
C29 C28 C27 126.2(5) . . ?
C30 C29 C28 105.6(5) . . ?
C30 C29 H29 127.2 . . ?
C28 C29 H29 127.2 . . ?
N10 C30 C29 108.2(5) . . ?
N10 C30 C31 123.0(5) . . ?
C29 C30 C31 128.7(5) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C1 118.8(5) . . ?
C33 C32 C41 116.2(4) . . ?
C1 C32 C41 125.0(5) . . ?
C32 C33 C34 124.0(5) . . ?
C32 C33 H33 118.0 . . ?
C34 C33 H33 118.0 . . ?
C35 C34 C33 115.7(5) . . ?
C35 C34 C45 124.1(5) . . ?
C33 C34 C45 120.1(4) . . ?
C34 C35 C36 123.9(5) . . ?
C34 C35 H35 118.0 . . ?
C36 C35 H35 118.0 . . ?
C35 C36 C1 118.9(5) . . ?
C35 C36 C37 116.3(4) . . ?
C1 C36 C37 124.7(5) . . ?
C38 C37 C39 105.7(4) . . ?
C38 C37 C40 105.4(5) . . ?
C39 C37 C40 110.8(5) . . ?
C38 C37 C36 112.2(4) . . ?
C39 C37 C36 110.0(5) . . ?
C40 C37 C36 112.5(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C43 C41 C44 113.4(5) . . ?
C43 C41 C42 103.6(4) . . ?
C44 C41 C42 104.2(5) . . ?
C43 C41 C32 113.5(4) . . ?
C44 C41 C32 109.5(4) . . ?
C42 C41 C32 112.1(5) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C34 C45 C46 108.7(5) . . ?
C34 C45 C48 112.6(4) . . ?
C46 C45 C48 109.1(5) . . ?
C34 C45 C47 110.5(5) . . ?
C46 C45 C47 108.3(5) . . ?
C48 C45 C47 107.6(5) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N6 B1 N5 111.2(4) . . ?
N6 B1 N4 110.7(4) . . ?
N5 B1 N4 111.1(4) . . ?
N6 B1 H1 107.9 . . ?
N5 B1 H1 107.9 . . ?
N4 B1 H1 107.9 . . ?
N11 B2 N12 111.7(5) . . ?
N11 B2 N10 107.8(4) . . ?
N12 B2 N10 109.1(4) . . ?
N11 B2 H2 109.4 . . ?
N12 B2 H2 109.4 . . ?
N10 B2 H2 109.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C15 N1 N4 C13 0.2(6) . . . . ?
U1 N1 N4 C13 173.7(3) . . . . ?
C15 N1 N4 B1 176.1(4) . . . . ?
U1 N1 N4 B1 -10.4(6) . . . . ?
C10 N2 N5 C8 -0.5(5) . . . . ?
U1 N2 N5 C8 166.4(3) . . . . ?
C10 N2 N5 B1 179.3(4) . . . . ?
U1 N2 N5 B1 -13.8(5) . . . . ?
C3 N3 N6 C5 0.7(5) . . . . ?
U1 N3 N6 C5 -166.8(3) . . . . ?
C3 N3 N6 B1 -175.8(4) . . . . ?
U1 N3 N6 B1 16.7(5) . . . . ?
C28 N7 N10 C30 0.4(6) . . . . ?
U1 N7 N10 C30 -134.5(4) . . . . ?
C28 N7 N10 B2 -154.3(5) . . . . ?
U1 N7 N10 B2 70.8(4) . . . . ?
C25 N8 N11 C23 -1.6(6) . . . . ?
U1 N8 N11 C23 -168.3(3) . . . . ?
C25 N8 N11 B2 175.9(4) . . . . ?
U1 N8 N11 B2 9.2(6) . . . . ?
C18 N9 N12 C20 0.3(5) . . . . ?
U1 N9 N12 C20 -175.9(3) . . . . ?
C18 N9 N12 B2 -176.1(4) . . . . ?
U1 N9 N12 B2 7.7(5) . . . . ?
U1 P1 C1 C36 -84.9(4) . . . . ?
U1 P1 C1 C32 92.4(5) . . . . ?
N6 N3 C3 C4 0.4(5) . . . . ?
U1 N3 C3 C4 165.8(3) . . . . ?
N6 N3 C3 C2 178.8(4) . . . . ?
U1 N3 C3 C2 -15.8(7) . . . . ?
N3 C3 C4 C5 -1.3(6) . . . . ?
C2 C3 C4 C5 -179.6(5) . . . . ?
N3 N6 C5 C4 -1.5(5) . . . . ?
B1 N6 C5 C4 174.8(4) . . . . ?
N3 N6 C5 C6 176.1(4) . . . . ?
B1 N6 C5 C6 -7.7(8) . . . . ?
C3 C4 C5 N6 1.7(6) . . . . ?
C3 C4 C5 C6 -175.7(5) . . . . ?
N2 N5 C8 C9 0.4(6) . . . . ?
B1 N5 C8 C9 -179.4(5) . . . . ?
N2 N5 C8 C7 -179.1(5) . . . . ?
B1 N5 C8 C7 1.1(8) . . . . ?
N5 C8 C9 C10 -0.1(6) . . . . ?
C7 C8 C9 C10 179.4(6) . . . . ?
N5 N2 C10 C9 0.5(6) . . . . ?
U1 N2 C10 C9 -165.0(4) . . . . ?
N5 N2 C10 C11 179.9(6) . . . . ?
U1 N2 C10 C11 14.3(8) . . . . ?
C8 C9 C10 N2 -0.3(6) . . . . ?
C8 C9 C10 C11 -179.6(7) . . . . ?
N1 N4 C13 C14 0.9(6) . . . . ?
B1 N4 C13 C14 -174.9(5) . . . . ?
N1 N4 C13 C12 -177.6(5) . . . . ?
B1 N4 C13 C12 6.6(8) . . . . ?
N4 C13 C14 C15 -1.5(6) . . . . ?
C12 C13 C14 C15 176.9(5) . . . . ?
N4 N1 C15 C14 -1.2(6) . . . . ?
U1 N1 C15 C14 -173.0(4) . . . . ?
N4 N1 C15 C16 178.7(5) . . . . ?
U1 N1 C15 C16 6.8(8) . . . . ?
C13 C14 C15 N1 1.7(6) . . . . ?
C13 C14 C15 C16 -178.1(5) . . . . ?
N12 N9 C18 C19 -0.7(5) . . . . ?
U1 N9 C18 C19 174.2(3) . . . . ?
N12 N9 C18 C17 179.1(5) . . . . ?
U1 N9 C18 C17 -5.9(8) . . . . ?
N9 C18 C19 C20 0.9(6) . . . . ?
C17 C18 C19 C20 -178.9(5) . . . . ?
N9 N12 C20 C19 0.3(6) . . . . ?
B2 N12 C20 C19 176.3(5) . . . . ?
N9 N12 C20 C21 179.4(5) . . . . ?
B2 N12 C20 C21 -4.5(8) . . . . ?
C18 C19 C20 N12 -0.7(6) . . . . ?
C18 C19 C20 C21 -179.8(5) . . . . ?
N8 N11 C23 C24 0.6(6) . . . . ?
B2 N11 C23 C24 -176.6(5) . . . . ?
N8 N11 C23 C22 179.5(5) . . . . ?
B2 N11 C23 C22 2.3(8) . . . . ?
N11 C23 C24 C25 0.7(6) . . . . ?
C22 C23 C24 C25 -178.1(6) . . . . ?
C23 C24 C25 N8 -1.6(6) . . . . ?
C23 C24 C25 C26 177.5(6) . . . . ?
N11 N8 C25 C24 2.0(6) . . . . ?
U1 N8 C25 C24 165.8(4) . . . . ?
N11 N8 C25 C26 -177.3(5) . . . . ?
U1 N8 C25 C26 -13.4(8) . . . . ?
N10 N7 C28 C29 -0.4(6) . . . . ?
U1 N7 C28 C29 105.1(5) . . . . ?
N10 N7 C28 C27 175.9(5) . . . . ?
U1 N7 C28 C27 -78.6(7) . . . . ?
N7 C28 C29 C30 0.3(7) . . . . ?
C27 C28 C29 C30 -175.9(6) . . . . ?
N7 N10 C30 C29 -0.2(6) . . . . ?
B2 N10 C30 C29 154.6(5) . . . . ?
N7 N10 C30 C31 -177.5(5) . . . . ?
B2 N10 C30 C31 -22.7(9) . . . . ?
C28 C29 C30 N10 -0.1(7) . . . . ?
C28 C29 C30 C31 177.0(6) . . . . ?
C36 C1 C32 C33 11.7(7) . . . . ?
P1 C1 C32 C33 -165.7(4) . . . . ?
C36 C1 C32 C41 -168.0(4) . . . . ?
P1 C1 C32 C41 14.6(7) . . . . ?
C1 C32 C33 C34 -3.0(7) . . . . ?
C41 C32 C33 C34 176.7(4) . . . . ?
C32 C33 C34 C35 -5.3(7) . . . . ?
C32 C33 C34 C45 174.6(4) . . . . ?
C33 C34 C35 C36 4.9(7) . . . . ?
C45 C34 C35 C36 -175.0(4) . . . . ?
C34 C35 C36 C1 3.9(7) . . . . ?
C34 C35 C36 C37 -173.4(4) . . . . ?
C32 C1 C36 C35 -12.1(7) . . . . ?
P1 C1 C36 C35 165.5(4) . . . . ?
C32 C1 C36 C37 165.0(4) . . . . ?
P1 C1 C36 C37 -17.5(6) . . . . ?
C35 C36 C37 C38 5.7(6) . . . . ?
C1 C36 C37 C38 -171.5(4) . . . . ?
C35 C36 C37 C39 123.0(5) . . . . ?
C1 C36 C37 C39 -54.1(6) . . . . ?
C35 C36 C37 C40 -113.0(5) . . . . ?
C1 C36 C37 C40 69.9(7) . . . . ?
C33 C32 C41 C43 111.0(5) . . . . ?
C1 C32 C41 C43 -69.3(7) . . . . ?
C33 C32 C41 C44 -121.1(5) . . . . ?
C1 C32 C41 C44 58.6(6) . . . . ?
C33 C32 C41 C42 -6.0(6) . . . . ?
C1 C32 C41 C42 173.7(5) . . . . ?
C35 C34 C45 C46 121.4(5) . . . . ?
C33 C34 C45 C46 -58.5(6) . . . . ?
C35 C34 C45 C48 0.4(7) . . . . ?
C33 C34 C45 C48 -179.5(4) . . . . ?
C35 C34 C45 C47 -119.9(6) . . . . ?
C33 C34 C45 C47 60.2(6) . . . . ?
C5 N6 B1 N5 112.7(5) . . . . ?
N3 N6 B1 N5 -71.4(5) . . . . ?
C5 N6 B1 N4 -123.3(5) . . . . ?
N3 N6 B1 N4 52.6(6) . . . . ?
C8 N5 B1 N6 -110.5(6) . . . . ?
N2 N5 B1 N6 69.7(6) . . . . ?
C8 N5 B1 N4 125.8(5) . . . . ?
N2 N5 B1 N4 -54.0(6) . . . . ?
C13 N4 B1 N6 119.5(5) . . . . ?
N1 N4 B1 N6 -55.8(6) . . . . ?
C13 N4 B1 N5 -116.5(5) . . . . ?
N1 N4 B1 N5 68.2(6) . . . . ?
N8 N11 B2 N12 -71.7(6) . . . . ?
C23 N11 B2 N12 105.3(6) . . . . ?
N8 N11 B2 N10 48.1(6) . . . . ?
C23 N11 B2 N10 -134.9(5) . . . . ?
C20 N12 B2 N11 -115.9(6) . . . . ?
N9 N12 B2 N11 59.8(5) . . . . ?
C20 N12 B2 N10 125.0(5) . . . . ?
N9 N12 B2 N10 -59.3(6) . . . . ?
C30 N10 B2 N11 90.4(6) . . . . ?
N7 N10 B2 N11 -117.9(5) . . . . ?
C30 N10 B2 N12 -148.1(5) . . . . ?
N7 N10 B2 N12 3.6(7) . . . . ?

_refine_diff_density_max         1.265
_refine_diff_density_min         -1.242
_refine_diff_density_rms         0.113



####################################################################### 
# 
# 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_dp5167_0m
_database_code_depnum_ccdc_archive 'CCDC 2162662'
loop_
_audit_author_name
_audit_author_address
'Diana Perales'
;Purdue University
United States of America
;
_audit_update_record             
;
2022-03-28 deposited with the CCDC.	2022-08-04 downloaded from the CCDC.
;

# start Validation Reply Form

_vrf_PLAT971_dp5167_0m           
;

PROBLEM: 
Calcd Resid. Dens.  1.30A   From U1              3.41 eA-3  
Calcd Resid. Dens.  1.25A   From U1              3.15 eA-3  

RESPONSE: Upon cooling, the crystal underwent a phase change.
The large electron density from the uranium center is likely due to the phase
not fully converting or the transition introduced stacking faults. 
;

# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H55 B2 N12 P U'
_chemical_formula_sum            'C39 H55 B2 N12 P U'
_chemical_formula_weight         982.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.9713(8)
_cell_length_b                   11.9909(11)
_cell_length_c                   17.0052(12)
_cell_angle_alpha                78.759(5)
_cell_angle_beta                 75.724(4)
_cell_angle_gamma                86.939(5)
_cell_volume                     2126.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6708
_cell_measurement_theta_min      3.7579
_cell_measurement_theta_max      78.0839

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_F_000             980
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    11.435
_shelx_estimated_absorpt_T_min   0.279
_shelx_estimated_absorpt_T_max   0.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0341
_exptl_absorpt_correction_T_max  0.1435
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I-mu-S microsource X-ray tube'
_diffrn_source_current           '1.0 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_measurement_device_type  
;
Bruker AXS D8 Quest diffractometer with PhotonIII_C14 charge-integrating pixel 
array detector (CPAD)
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_reflns_number            27587
_diffrn_reflns_av_unetI/netI     0.0842
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.730
_diffrn_reflns_theta_max         80.067
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             8734
_reflns_number_gt                6047
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Apex3 v2019.11-0 (Bruker, 2020)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2020)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2020)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015a, 2018), 
SHELXLE Rev1117 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
The PH hydrogen was located in the electron density map and refined
without restraints or contstraints.
The BH hydrogens were located using HFIX 14 command and refined.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1059P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8734
_refine_ls_number_parameters     515
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0645
_refine_ls_wR_factor_ref         0.1945
_refine_ls_wR_factor_gt          0.1760
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.62036(4) 0.30397(4) 0.25247(2) 0.05913(16) Uani 1 1 d . . . . .
P1 P 0.6547(4) 0.5525(3) 0.2503(3) 0.0796(10) Uani 1 1 d . . . . .
H1D H 0.610(16) 0.614(15) 0.180(11) 0.119 Uiso 1 1 d . U . . .
N1 N 0.4266(10) 0.4182(9) 0.2061(7) 0.068(3) Uani 1 1 d . . . . .
N2 N 0.4163(10) 0.3903(9) 0.1323(6) 0.064(2) Uani 1 1 d . . . . .
N3 N 0.6622(10) 0.2302(9) 0.1151(6) 0.064(2) Uani 1 1 d . . . . .
N4 N 0.5643(10) 0.2262(9) 0.0795(7) 0.067(3) Uani 1 1 d . . . . .
N5 N 0.4326(9) 0.1730(8) 0.2673(6) 0.059(2) Uani 1 1 d . . . . .
N6 N 0.3751(10) 0.1862(8) 0.2019(6) 0.061(2) Uani 1 1 d . . . . .
N7 N 0.7080(10) 0.0969(9) 0.2987(6) 0.063(2) Uani 1 1 d . . . . .
N8 N 0.7836(9) 0.0841(8) 0.3541(6) 0.058(2) Uani 1 1 d . . . . .
N9 N 0.6025(10) 0.2682(9) 0.4039(6) 0.066(3) Uani 1 1 d . . . . .
N10 N 0.7053(10) 0.2377(9) 0.4365(6) 0.063(2) Uani 1 1 d . . . . .
N11 N 0.8579(10) 0.3139(9) 0.2463(6) 0.063(2) Uani 1 1 d . . . . .
N12 N 0.8997(9) 0.2718(8) 0.3148(6) 0.059(2) Uani 1 1 d . . . . .
C1 C 0.3460(15) 0.5739(15) 0.2822(11) 0.091(4) Uani 1 1 d . . . . .
H1A H 0.368506 0.654440 0.264764 0.136 Uiso 1 1 calc R U . . .
H1B H 0.397072 0.536211 0.319688 0.136 Uiso 1 1 calc R U . . .
H1C H 0.256740 0.566954 0.310835 0.136 Uiso 1 1 calc R U . . .
C2 C 0.3696(12) 0.5195(12) 0.2090(8) 0.068(3) Uani 1 1 d . . . . .
C3 C 0.3285(13) 0.5585(11) 0.1363(9) 0.075(4) Uani 1 1 d . . . . .
H3 H 0.288439 0.629142 0.121844 0.090 Uiso 1 1 calc R U . . .
C4 C 0.3578(12) 0.4742(11) 0.0905(8) 0.065(3) Uani 1 1 d . . . . .
C5 C 0.3245(14) 0.4698(12) 0.0134(9) 0.075(4) Uani 1 1 d . . . . .
H5A H 0.297258 0.545399 -0.010156 0.113 Uiso 1 1 calc R U . . .
H5B H 0.256029 0.415524 0.024151 0.113 Uiso 1 1 calc R U . . .
H5C H 0.397948 0.445548 -0.025593 0.113 Uiso 1 1 calc R U . . .
C6 C 0.4052(15) 0.0499(14) 0.4077(9) 0.085(4) Uani 1 1 d . . . . .
H6A H 0.495034 0.030970 0.395365 0.127 Uiso 1 1 calc R U . . .
H6B H 0.356783 -0.017936 0.438486 0.127 Uiso 1 1 calc R U . . .
H6C H 0.389402 0.109593 0.441086 0.127 Uiso 1 1 calc R U . . .
C7 C 0.3649(13) 0.0923(12) 0.3268(8) 0.069(3) Uani 1 1 d . . . . .
C8 C 0.2646(14) 0.0592(12) 0.3028(10) 0.079(4) Uani 1 1 d . . . . .
H1P H 0.202776 0.004300 0.333282 0.094 Uiso 1 1 calc R U . . .
C9 C 0.2721(15) 0.1196(13) 0.2285(10) 0.081(4) Uani 1 1 d . . . . .
C10 C 0.1843(16) 0.1198(15) 0.1691(11) 0.094(5) Uani 1 1 d . . . . .
H10A H 0.158302 0.197971 0.150608 0.141 Uiso 1 1 calc R U . . .
H10B H 0.109849 0.073709 0.198282 0.141 Uiso 1 1 calc R U . . .
H10C H 0.229591 0.087814 0.121189 0.141 Uiso 1 1 calc R U . . .
C11 C 0.8824(14) 0.1580(15) 0.0937(9) 0.085(4) Uani 1 1 d . . . . .
H11A H 0.901661 0.076461 0.100868 0.127 Uiso 1 1 calc R U . . .
H11B H 0.878706 0.184399 0.145268 0.127 Uiso 1 1 calc R U . . .
H11C H 0.948117 0.199520 0.049331 0.127 Uiso 1 1 calc R U . . .
C12 C 0.7594(13) 0.1787(13) 0.0719(9) 0.074(3) Uani 1 1 d . . . . .
C13 C 0.7216(14) 0.1447(14) 0.0078(8) 0.078(4) Uani 1 1 d . . . . .
H13 H 0.772463 0.106269 -0.032671 0.094 Uiso 1 1 calc R U . . .
C14 C 0.5994(13) 0.1760(11) 0.0131(7) 0.067(3) Uani 1 1 d . . . . .
C15 C 0.5159(15) 0.1635(13) -0.0409(9) 0.081(4) Uani 1 1 d . . . . .
H15A H 0.489988 0.238875 -0.065811 0.121 Uiso 1 1 calc R U . . .
H15B H 0.441354 0.119896 -0.008065 0.121 Uiso 1 1 calc R U . . .
H15C H 0.561060 0.123405 -0.084570 0.121 Uiso 1 1 calc R U . . .
C16 C 0.6220(16) -0.0338(13) 0.2254(9) 0.084(4) Uani 1 1 d . . . . .
H16A H 0.581991 0.035876 0.202583 0.126 Uiso 1 1 calc R U . . .
H16B H 0.557181 -0.089595 0.256497 0.126 Uiso 1 1 calc R U . . .
H16C H 0.677609 -0.065205 0.180245 0.126 Uiso 1 1 calc R U . . .
C17 C 0.6977(13) -0.0070(10) 0.2820(8) 0.066(3) Uani 1 1 d . . . . .
C18 C 0.7640(12) -0.0872(12) 0.3262(8) 0.070(3) Uani 1 1 d . . . . .
H18 H 0.771529 -0.166377 0.325574 0.084 Uiso 1 1 calc R U . . .
C19 C 0.8167(12) -0.0276(14) 0.3712(9) 0.078(4) Uani 1 1 d . . . . .
C20 C 0.9036(13) -0.0707(11) 0.4279(9) 0.074(3) Uani 1 1 d . . . . .
H20A H 0.982410 -0.027957 0.408260 0.112 Uiso 1 1 calc R U . . .
H20B H 0.921382 -0.151616 0.427925 0.112 Uiso 1 1 calc R U . . .
H20C H 0.862849 -0.060157 0.484180 0.112 Uiso 1 1 calc R U . . .
C21 C 1.0857(15) 0.2933(15) 0.3726(11) 0.091(5) Uani 1 1 d . . . . .
H21A H 1.171626 0.321716 0.349262 0.137 Uiso 1 1 calc R U . . .
H21B H 1.088193 0.211473 0.394342 0.137 Uiso 1 1 calc R U . . .
H21C H 1.043997 0.332873 0.417386 0.137 Uiso 1 1 calc R U . . .
C22 C 1.0148(11) 0.3141(11) 0.3073(8) 0.063(3) Uani 1 1 d . . . . .
C23 C 1.0456(14) 0.3851(11) 0.2318(9) 0.072(3) Uani 1 1 d . . . . .
H23 H 1.120493 0.428191 0.208918 0.086 Uiso 1 1 calc R U . . .
C24 C 0.9471(14) 0.3818(11) 0.1955(8) 0.071(3) Uani 1 1 d . . . . .
C25 C 0.9346(13) 0.4438(10) 0.1163(7) 0.065(3) Uani 1 1 d . . . . .
H25A H 0.860230 0.436944 0.098567 0.078 Uiso 1 1 calc R U . . .
H25B H 1.000850 0.491492 0.081811 0.078 Uiso 1 1 calc R U . . .
C26 C 0.7759(16) 0.2427(15) 0.5656(9) 0.091(5) Uani 1 1 d . . . . .
H26A H 0.838437 0.303549 0.546122 0.136 Uiso 1 1 calc R U . . .
H26B H 0.818108 0.169124 0.561639 0.136 Uiso 1 1 calc R U . . .
H26C H 0.732566 0.243333 0.623293 0.136 Uiso 1 1 calc R U . . .
C27 C 0.6821(13) 0.2609(11) 0.5134(8) 0.069(3) Uani 1 1 d . . . . .
C28 C 0.5613(14) 0.3002(12) 0.5339(8) 0.073(3) Uani 1 1 d . . . . .
H28 H 0.518464 0.320639 0.584901 0.088 Uiso 1 1 calc R U . . .
C29 C 0.5149(13) 0.3041(12) 0.4658(8) 0.070(3) Uani 1 1 d . . . . .
C30 C 0.3872(14) 0.3423(16) 0.4509(10) 0.090(5) Uani 1 1 d . . . . .
H30A H 0.382523 0.329832 0.396483 0.135 Uiso 1 1 calc R U . . .
H30B H 0.375286 0.423343 0.453021 0.135 Uiso 1 1 calc R U . . .
H30C H 0.321307 0.298433 0.493668 0.135 Uiso 1 1 calc R U . . .
C31 C 0.8009(16) 0.5229(13) 0.3827(10) 0.086(4) Uani 1 1 d . . . . .
H31A H 0.806142 0.446599 0.369404 0.128 Uiso 1 1 calc R U . . .
H31B H 0.712620 0.542383 0.404167 0.128 Uiso 1 1 calc R U . . .
H31C H 0.847969 0.524528 0.424508 0.128 Uiso 1 1 calc R U . . .
C32 C 0.8559(14) 0.6075(12) 0.3061(9) 0.074(3) Uani 1 1 d . . . . .
C33 C 0.7976(14) 0.6297(12) 0.2394(9) 0.075(4) Uani 1 1 d . . . . .
C34 C 0.8492(15) 0.7146(12) 0.1708(9) 0.076(4) Uani 1 1 d . . . . .
C35 C 0.7940(16) 0.7473(13) 0.0958(9) 0.085(4) Uani 1 1 d . . . . .
H35A H 0.841865 0.810520 0.057182 0.127 Uiso 1 1 calc R U . . .
H35B H 0.705955 0.770473 0.113322 0.127 Uiso 1 1 calc R U . . .
H35C H 0.798466 0.681891 0.068387 0.127 Uiso 1 1 calc R U . . .
C36 C 0.9597(13) 0.7713(12) 0.1693(9) 0.073(3) Uani 1 1 d . . . . .
H36 H 0.995287 0.827164 0.122458 0.088 Uiso 1 1 calc R U . . .
C37 C 1.0170(13) 0.7468(11) 0.2348(9) 0.070(3) Uani 1 1 d . . . . .
C38 C 1.1316(15) 0.8131(12) 0.2317(10) 0.084(4) Uani 1 1 d . . . . .
H38A H 1.199605 0.760191 0.241990 0.126 Uiso 1 1 calc R U . . .
H38B H 1.111032 0.860596 0.274070 0.126 Uiso 1 1 calc R U . . .
H38C H 1.158593 0.861545 0.177090 0.126 Uiso 1 1 calc R U . . .
C39 C 0.9666(13) 0.6658(11) 0.3014(8) 0.069(3) Uani 1 1 d . . . . .
H39 H 1.006949 0.648094 0.345758 0.083 Uiso 1 1 calc R U . . .
B1 B 0.4249(14) 0.2666(11) 0.1192(9) 0.061(3) Uani 1 1 d . . . . .
H1 H 0.364(7) 0.2580(15) 0.077(5) 0.073 Uiso 1 1 calc R U . . .
B2 B 0.8241(13) 0.1840(12) 0.3868(8) 0.060(3) Uani 1 1 d . . . . .
H2 H 0.888(7) 0.148(4) 0.431(5) 0.072 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 N9 2.487(10) . ?
U1 N3 2.585(10) . ?
U1 N11 2.590(10) . ?
U1 N5 2.590(10) . ?
U1 N7 2.658(10) . ?
U1 N1 2.667(10) . ?
U1 P1 3.016(4) . ?
P1 C33 1.815(16) . ?
P1 H1D 1.46(17) . ?
N1 C2 1.340(16) . ?
N1 N2 1.392(14) . ?
N2 C4 1.344(15) . ?
N2 B1 1.536(17) . ?
N3 C12 1.333(17) . ?
N3 N4 1.363(13) . ?
N4 C14 1.347(16) . ?
N4 B1 1.602(18) . ?
N5 C7 1.355(16) . ?
N5 N6 1.388(13) . ?
N6 C9 1.351(18) . ?
N6 B1 1.534(18) . ?
N7 C17 1.347(16) . ?
N7 N8 1.383(12) . ?
N8 C19 1.363(17) . ?
N8 B2 1.543(18) . ?
N9 C29 1.360(17) . ?
N9 N10 1.377(13) . ?
N10 C27 1.351(16) . ?
N10 B2 1.552(17) . ?
N11 C24 1.327(17) . ?
N11 N12 1.354(13) . ?
N12 C22 1.354(15) . ?
N12 B2 1.544(17) . ?
C1 C2 1.48(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.406(18) . ?
C3 C4 1.371(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.456(18) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.533(19) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.367(19) . ?
C8 C9 1.31(2) . ?
C8 H1P 0.9500 . ?
C9 C10 1.556(18) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.481(18) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.394(19) . ?
C13 C14 1.359(19) . ?
C13 H13 0.9500 . ?
C14 C15 1.479(17) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.504(18) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.390(17) . ?
C18 C19 1.38(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.521(18) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.481(18) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.371(18) . ?
C23 C24 1.376(18) . ?
C23 H23 0.9500 . ?
C24 C25 1.440(16) . ?
C25 H25A 0.9500 . ?
C25 H25B 0.9500 . ?
C26 C27 1.499(18) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.367(19) . ?
C28 C29 1.368(17) . ?
C28 H28 0.9500 . ?
C29 C30 1.516(18) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.50(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.410(18) . ?
C32 C39 1.41(2) . ?
C33 C34 1.41(2) . ?
C34 C36 1.41(2) . ?
C34 C35 1.520(18) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.386(18) . ?
C36 H36 0.9500 . ?
C37 C39 1.361(19) . ?
C37 C38 1.508(19) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39 0.9500 . ?
B1 H1 1.11(13) . ?
B2 H2 1.16(13) . ?

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
N9 U1 N3 150.1(3) . . ?
N9 U1 N11 82.5(3) . . ?
N3 U1 N11 92.8(3) . . ?
N9 U1 N5 93.0(3) . . ?
N3 U1 N5 74.4(3) . . ?
N11 U1 N5 146.0(3) . . ?
N9 U1 N7 70.9(3) . . ?
N3 U1 N7 79.7(3) . . ?
N11 U1 N7 70.2(3) . . ?
N5 U1 N7 76.5(3) . . ?
N9 U1 N1 114.3(3) . . ?
N3 U1 N1 86.4(3) . . ?
N11 U1 N1 144.4(3) . . ?
N5 U1 N1 67.6(3) . . ?
N7 U1 N1 143.8(3) . . ?
N9 U1 P1 88.1(3) . . ?
N3 U1 P1 120.0(2) . . ?
N11 U1 P1 77.7(2) . . ?
N5 U1 P1 136.1(2) . . ?
N7 U1 P1 143.3(2) . . ?
N1 U1 P1 72.1(2) . . ?
C33 P1 U1 129.5(5) . . ?
C33 P1 H1D 101(7) . . ?
U1 P1 H1D 106(7) . . ?
C2 N1 N2 105.6(10) . . ?
C2 N1 U1 138.9(8) . . ?
N2 N1 U1 108.8(7) . . ?
C4 N2 N1 110.4(10) . . ?
C4 N2 B1 124.2(10) . . ?
N1 N2 B1 121.8(10) . . ?
C12 N3 N4 106.8(10) . . ?
C12 N3 U1 134.0(8) . . ?
N4 N3 U1 118.6(8) . . ?
C14 N4 N3 110.9(10) . . ?
C14 N4 B1 126.4(11) . . ?
N3 N4 B1 122.5(10) . . ?
C7 N5 N6 105.3(10) . . ?
C7 N5 U1 136.7(8) . . ?
N6 N5 U1 117.8(7) . . ?
C9 N6 N5 106.4(10) . . ?
C9 N6 B1 130.6(10) . . ?
N5 N6 B1 123.0(10) . . ?
C17 N7 N8 106.5(9) . . ?
C17 N7 U1 135.9(8) . . ?
N8 N7 U1 117.6(7) . . ?
C19 N8 N7 108.8(10) . . ?
C19 N8 B2 127.6(10) . . ?
N7 N8 B2 123.5(9) . . ?
C29 N9 N10 104.9(10) . . ?
C29 N9 U1 130.5(8) . . ?
N10 N9 U1 121.7(8) . . ?
C27 N10 N9 109.6(10) . . ?
C27 N10 B2 129.2(10) . . ?
N9 N10 B2 121.2(10) . . ?
C24 N11 N12 106.8(10) . . ?
C24 N11 U1 130.7(8) . . ?
N12 N11 U1 119.4(7) . . ?
C22 N12 N11 110.1(10) . . ?
C22 N12 B2 127.6(9) . . ?
N11 N12 B2 122.2(10) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 109.9(12) . . ?
N1 C2 C1 123.1(12) . . ?
C3 C2 C1 126.7(13) . . ?
C4 C3 C2 106.2(11) . . ?
C4 C3 H3 126.9 . . ?
C2 C3 H3 126.9 . . ?
N2 C4 C3 107.8(11) . . ?
N2 C4 C5 124.8(12) . . ?
C3 C4 C5 127.3(12) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N5 C7 C8 110.9(12) . . ?
N5 C7 C6 120.4(12) . . ?
C8 C7 C6 128.7(13) . . ?
C9 C8 C7 105.1(13) . . ?
C9 C8 H1P 127.4 . . ?
C7 C8 H1P 127.4 . . ?
C8 C9 N6 112.1(12) . . ?
C8 C9 C10 129.4(14) . . ?
N6 C9 C10 118.5(13) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 C13 108.2(12) . . ?
N3 C12 C11 124.0(12) . . ?
C13 C12 C11 127.7(13) . . ?
C14 C13 C12 108.1(13) . . ?
C14 C13 H13 126.0 . . ?
C12 C13 H13 126.0 . . ?
N4 C14 C13 106.1(11) . . ?
N4 C14 C15 123.9(12) . . ?
C13 C14 C15 130.1(12) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N7 C17 C18 110.6(11) . . ?
N7 C17 C16 125.0(11) . . ?
C18 C17 C16 124.4(12) . . ?
C19 C18 C17 105.5(12) . . ?
C19 C18 H18 127.3 . . ?
C17 C18 H18 127.3 . . ?
N8 C19 C18 108.6(11) . . ?
N8 C19 C20 122.5(14) . . ?
C18 C19 C20 128.8(14) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N12 C22 C23 106.6(10) . . ?
N12 C22 C21 125.1(12) . . ?
C23 C22 C21 128.1(13) . . ?
C22 C23 C24 106.7(12) . . ?
C22 C23 H23 126.6 . . ?
C24 C23 H23 126.6 . . ?
N11 C24 C23 109.7(11) . . ?
N11 C24 C25 122.7(12) . . ?
C23 C24 C25 127.5(13) . . ?
C24 C25 H25A 120.0 . . ?
C24 C25 H25B 120.0 . . ?
H25A C25 H25B 120.0 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N10 C27 C28 108.5(11) . . ?
N10 C27 C26 123.8(13) . . ?
C28 C27 C26 127.6(13) . . ?
C27 C28 C29 105.8(12) . . ?
C27 C28 H28 127.1 . . ?
C29 C28 H28 127.1 . . ?
N9 C29 C28 111.1(12) . . ?
N9 C29 C30 118.8(11) . . ?
C28 C29 C30 130.2(13) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C39 119.9(13) . . ?
C33 C32 C31 120.7(14) . . ?
C39 C32 C31 119.4(12) . . ?
C32 C33 C34 118.4(14) . . ?
C32 C33 P1 117.4(11) . . ?
C34 C33 P1 124.0(10) . . ?
C33 C34 C36 119.5(12) . . ?
C33 C34 C35 123.3(13) . . ?
C36 C34 C35 117.1(14) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C34 121.3(14) . . ?
C37 C36 H36 119.4 . . ?
C34 C36 H36 119.4 . . ?
C39 C37 C36 119.3(13) . . ?
C39 C37 C38 121.5(12) . . ?
C36 C37 C38 119.2(13) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 C32 121.6(12) . . ?
C37 C39 H39 119.2 . . ?
C32 C39 H39 119.2 . . ?
N6 B1 N2 109.9(11) . . ?
N6 B1 N4 108.2(9) . . ?
N2 B1 N4 114.1(10) . . ?
N6 B1 H1 108.2 . . ?
N2 B1 H1 108.2 . . ?
N4 B1 H1 108.2 . . ?
N8 B2 N12 110.5(10) . . ?
N8 B2 N10 108.9(10) . . ?
N12 B2 N10 111.9(10) . . ?
N8 B2 H2 108.5 . . ?
N12 B2 H2 108.5 . . ?
N10 B2 H2 108.5 . . ?

_refine_diff_density_max         3.246
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.160



####################################################################### 
# 
# 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_dp56_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2162660'
loop_
_audit_author_name
_audit_author_address
'Diana Perales'
;Purdue University
United States of America
;
_audit_update_record             
;
2022-03-28 deposited with the CCDC.	2022-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H92 B2 N12 O2 P U'
_chemical_formula_weight         1256.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.1649(4)
_cell_length_b                   13.9998(4)
_cell_length_c                   18.9583(6)
_cell_angle_alpha                97.820(2)
_cell_angle_beta                 94.859(2)
_cell_angle_gamma                116.9960(10)
_cell_volume                     3041.69(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9640
_cell_measurement_theta_min      3.6137
_cell_measurement_theta_max      71.9751

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_F_000             1290
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    8.136
_shelx_estimated_absorpt_T_min   0.356
_shelx_estimated_absorpt_T_max   0.854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5258
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D. (2015). J. Appl. Cryst. 48, 3-10.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I-mu-S microsource X-ray tube'
_diffrn_source_current           '1.0 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_measurement_device_type  
;
Bruker AXS D8 Quest diffractometer with PhotonIII_C14 charge-integrating pixel 
array detector (CPAD)
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_reflns_number            132642
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.385
_diffrn_reflns_theta_max         72.256
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11974
_reflns_number_gt                10825
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Apex3 v2019.1-0 (Bruker, 2019)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015a, 2018), 
SHELXLE Rev1117 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
The P-bound H atom H1D was located in a difference Fourier 
map and its position was refined. To avoid a close contact 
between the P-bound atom H1D and tert-Bu H47B the distance 
between the two H-atoms was restrained to be at least 
2.00(2) Angstroms.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+7.7187P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11974
_refine_ls_number_parameters     693
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0596
_refine_ls_wR_factor_gt          0.0573
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.23573(2) 0.29077(2) 0.80258(2) 0.02136(4) Uani 1 1 d . . . . .
P1 P 0.49315(11) 0.70080(8) 0.53259(6) 0.0390(3) Uani 1 1 d . . . . .
H1D H 0.419(4) 0.660(2) 0.471(2) 0.047 Uiso 1 1 d D U . . .
O1 O 0.3180(2) 0.2972(2) 0.70838(14) 0.0336(6) Uani 1 1 d . . . . .
O2 O -0.1337(3) 0.5390(2) 0.63738(17) 0.0452(7) Uani 1 1 d . . . . .
N1 N 0.1385(3) 0.0766(2) 0.73524(16) 0.0248(6) Uani 1 1 d . . . . .
N2 N 0.0992(2) -0.0043(2) 0.77554(16) 0.0235(6) Uani 1 1 d . . . . .
N3 N 0.0409(3) 0.1721(2) 0.84900(15) 0.0233(6) Uani 1 1 d . . . . .
N4 N 0.0234(2) 0.0763(2) 0.87081(15) 0.0219(6) Uani 1 1 d . . . . .
N5 N 0.2866(2) 0.2064(2) 0.90502(15) 0.0225(6) Uani 1 1 d . . . . .
N6 N 0.2278(2) 0.0943(2) 0.89746(15) 0.0215(6) Uani 1 1 d . . . . .
N7 N 0.4216(3) 0.4819(2) 0.83303(16) 0.0241(6) Uani 1 1 d . . . . .
N8 N 0.4140(3) 0.5771(2) 0.83575(16) 0.0247(6) Uani 1 1 d . . . . .
N9 N 0.2326(3) 0.4301(2) 0.91757(16) 0.0242(6) Uani 1 1 d . . . . .
N10 N 0.2481(3) 0.5309(2) 0.90686(16) 0.0261(7) Uani 1 1 d . . . . .
N11 N 0.1560(3) 0.4089(2) 0.75248(16) 0.0255(7) Uani 1 1 d . . . . .
N12 N 0.2112(3) 0.5211(2) 0.77154(16) 0.0261(7) Uani 1 1 d . . . . .
C1 C 0.1477(4) 0.0825(4) 0.6050(2) 0.0442(11) Uani 1 1 d . . . . .
H1A H 0.086555 0.040777 0.563033 0.066 Uiso 1 1 calc R U . . .
H1B H 0.221367 0.089597 0.592921 0.066 Uiso 1 1 calc R U . . .
H1C H 0.154066 0.155315 0.618678 0.066 Uiso 1 1 calc R U . . .
C2 C 0.1188(3) 0.0244(3) 0.6664(2) 0.0272(8) Uani 1 1 d . . . . .
C3 C 0.0690(3) -0.0876(3) 0.6630(2) 0.0316(9) Uani 1 1 d . . . . .
H3 H 0.047135 -0.142426 0.620967 0.038 Uiso 1 1 calc R U . . .
C4 C 0.0575(3) -0.1037(3) 0.7324(2) 0.0271(8) Uani 1 1 d . . . . .
C5 C 0.0064(4) -0.2085(3) 0.7594(2) 0.0375(10) Uani 1 1 d . . . . .
H5A H -0.014608 -0.269776 0.719430 0.056 Uiso 1 1 calc R U . . .
H5B H -0.062843 -0.217180 0.779499 0.056 Uiso 1 1 calc R U . . .
H5C H 0.063082 -0.207137 0.797070 0.056 Uiso 1 1 calc R U . . .
C6 C 0.4660(3) 0.3600(3) 0.9774(2) 0.0308(9) Uani 1 1 d . . . . .
H6A H 0.545592 0.374850 0.974497 0.046 Uiso 1 1 calc R U . . .
H6B H 0.459585 0.380989 1.027605 0.046 Uiso 1 1 calc R U . . .
H6C H 0.445177 0.402407 0.947463 0.046 Uiso 1 1 calc R U . . .
C7 C 0.3860(3) 0.2410(3) 0.95070(19) 0.0247(8) Uani 1 1 d . . . . .
C8 C 0.3932(3) 0.1519(3) 0.96989(19) 0.0260(8) Uani 1 1 d . . . . .
H8 H 0.455185 0.153352 1.000426 0.031 Uiso 1 1 calc R U . . .
C9 C 0.2928(3) 0.0610(3) 0.93587(19) 0.0242(8) Uani 1 1 d . . . . .
C10 C 0.2568(4) -0.0570(3) 0.9362(2) 0.0359(9) Uani 1 1 d . . . . .
H10A H 0.250217 -0.095057 0.887326 0.054 Uiso 1 1 calc R U . . .
H10B H 0.181871 -0.090694 0.952568 0.054 Uiso 1 1 calc R U . . .
H10C H 0.314759 -0.062523 0.969005 0.054 Uiso 1 1 calc R U . . .
C11 C -0.0585(4) 0.2860(3) 0.8496(2) 0.0361(10) Uani 1 1 d . . . . .
H11A H 0.018812 0.348731 0.856141 0.054 Uiso 1 1 calc R U . . .
H11B H -0.103699 0.302788 0.883013 0.054 Uiso 1 1 calc R U . . .
H11C H -0.097304 0.270552 0.799829 0.054 Uiso 1 1 calc R U . . .
C12 C -0.0484(3) 0.1882(3) 0.86458(19) 0.0258(8) Uani 1 1 d . . . . .
C13 C -0.1228(3) 0.1039(3) 0.8954(2) 0.0290(8) Uani 1 1 d . . . . .
H13 H -0.192273 0.095957 0.911223 0.035 Uiso 1 1 calc R U . . .
C14 C -0.0762(3) 0.0343(3) 0.89833(19) 0.0256(8) Uani 1 1 d . . . . .
C15 C -0.1252(3) -0.0734(3) 0.9226(2) 0.0337(9) Uani 1 1 d . . . . .
H15A H -0.144746 -0.132446 0.881221 0.051 Uiso 1 1 calc R U . . .
H15B H -0.194914 -0.085358 0.943054 0.051 Uiso 1 1 calc R U . . .
H15C H -0.067698 -0.072767 0.959368 0.051 Uiso 1 1 calc R U . . .
C16 C 0.5703(4) 0.4223(3) 0.8200(2) 0.0363(9) Uani 1 1 d . . . . .
H16A H 0.504073 0.350340 0.817578 0.054 Uiso 1 1 calc R U . . .
H16B H 0.627587 0.439258 0.862638 0.054 Uiso 1 1 calc R U . . .
H16C H 0.605319 0.421606 0.776434 0.054 Uiso 1 1 calc R U . . .
C17 C 0.5307(3) 0.5069(3) 0.8250(2) 0.0278(8) Uani 1 1 d . . . . .
C18 C 0.5930(3) 0.6169(3) 0.8224(2) 0.0313(9) Uani 1 1 d . . . . .
H18 H 0.671972 0.655095 0.817251 0.038 Uiso 1 1 calc R U . . .
C19 C 0.5178(3) 0.6593(3) 0.82885(19) 0.0278(8) Uani 1 1 d . . . . .
C20 C 0.5382(4) 0.7732(3) 0.8277(2) 0.0360(9) Uani 1 1 d . . . . .
H20A H 0.498124 0.774277 0.782092 0.054 Uiso 1 1 calc R U . . .
H20B H 0.621292 0.821920 0.832192 0.054 Uiso 1 1 calc R U . . .
H20C H 0.508515 0.797907 0.868098 0.054 Uiso 1 1 calc R U . . .
C21 C 0.1675(4) 0.3200(3) 1.0138(2) 0.0334(9) Uani 1 1 d . . . . .
H21A H 0.163468 0.261016 0.977269 0.050 Uiso 1 1 calc R U . . .
H21B H 0.093491 0.295650 1.031244 0.050 Uiso 1 1 calc R U . . .
H21C H 0.229159 0.338868 1.054201 0.050 Uiso 1 1 calc R U . . .
C22 C 0.1927(3) 0.4180(3) 0.98108(19) 0.0248(8) Uani 1 1 d . . . . .
C23 C 0.1807(4) 0.5081(3) 1.0093(2) 0.0354(9) Uani 1 1 d . . . . .
H23 H 0.153656 0.519350 1.053006 0.042 Uiso 1 1 calc R U . . .
C24 C 0.2157(4) 0.5779(3) 0.9618(2) 0.0353(9) Uani 1 1 d . . . . .
C25 C 0.2202(5) 0.6874(4) 0.9657(3) 0.0614(16) Uani 1 1 d . . . . .
H25A H 0.300279 0.743412 0.967905 0.092 Uiso 1 1 calc R U . . .
H25B H 0.191151 0.704536 1.008965 0.092 Uiso 1 1 calc R U . . .
H25C H 0.172197 0.685955 0.922695 0.092 Uiso 1 1 calc R U . . .
C26 C 0.0078(4) 0.2668(4) 0.6549(2) 0.0423(10) Uani 1 1 d . . . . .
H26A H -0.073411 0.250019 0.652036 0.063 Uiso 1 1 calc R U . . .
H26B H 0.022426 0.219113 0.682910 0.063 Uiso 1 1 calc R U . . .
H26C H 0.024799 0.254823 0.606134 0.063 Uiso 1 1 calc R U . . .
C27 C 0.0831(3) 0.3827(3) 0.6908(2) 0.0310(9) Uani 1 1 d . . . . .
C28 C 0.0916(3) 0.4774(3) 0.6700(2) 0.0344(9) Uani 1 1 d . . . . .
H28 H 0.049638 0.481753 0.628352 0.041 Uiso 1 1 calc R U . . .
C29 C 0.1731(3) 0.5632(3) 0.7218(2) 0.0302(9) Uani 1 1 d . . . . .
C30 C 0.2171(4) 0.6829(4) 0.7257(2) 0.0439(11) Uani 1 1 d . . . . .
H30A H 0.296650 0.715787 0.715949 0.066 Uiso 1 1 calc R U . . .
H30B H 0.215608 0.717055 0.774011 0.066 Uiso 1 1 calc R U . . .
H30C H 0.168073 0.694513 0.689682 0.066 Uiso 1 1 calc R U . . .
C31 C 0.3791(4) 0.3452(3) 0.6550(2) 0.0405(10) Uani 1 1 d . . . . .
H31A H 0.349962 0.291507 0.608834 0.049 Uiso 1 1 calc R U . . .
H31B H 0.462098 0.367594 0.669035 0.049 Uiso 1 1 calc R U . . .
C32 C 0.3642(4) 0.4444(3) 0.6454(2) 0.0382(10) Uani 1 1 d . . . . .
H32A H 0.280775 0.420091 0.631419 0.046 Uiso 1 1 calc R U . . .
H32B H 0.390488 0.495293 0.692701 0.046 Uiso 1 1 calc R U . . .
C33 C 0.4280(4) 0.5070(3) 0.5902(2) 0.0348(9) Uani 1 1 d . . . . .
H33A H 0.391324 0.463578 0.540846 0.042 Uiso 1 1 calc R U . . .
H33B H 0.509397 0.521230 0.597942 0.042 Uiso 1 1 calc R U . . .
C34 C 0.4236(4) 0.6149(3) 0.5985(2) 0.0328(9) Uani 1 1 d . . . . .
H34A H 0.461833 0.657436 0.647892 0.039 Uiso 1 1 calc R U . . .
H34B H 0.341692 0.598917 0.593560 0.039 Uiso 1 1 calc R U . . .
C35 C 0.5144(3) 0.8318(3) 0.58548(19) 0.0232(7) Uani 1 1 d . . . . .
C36 C 0.6118(3) 0.8934(3) 0.64186(19) 0.0217(7) Uani 1 1 d . . . . .
C37 C 0.6048(3) 0.9671(3) 0.69614(19) 0.0227(7) Uani 1 1 d . . . . .
H37 H 0.668460 1.007024 0.734397 0.027 Uiso 1 1 calc R U . . .
C38 C 0.5095(3) 0.9851(3) 0.69713(19) 0.0238(8) Uani 1 1 d . . . . .
C39 C 0.4231(3) 0.9344(3) 0.63753(19) 0.0242(8) Uani 1 1 d . . . . .
H39 H 0.360088 0.950221 0.635441 0.029 Uiso 1 1 calc R U . . .
C40 C 0.4238(3) 0.8607(3) 0.58008(19) 0.0239(8) Uani 1 1 d . . . . .
C41 C 0.7272(3) 0.8877(3) 0.64602(19) 0.0245(8) Uani 1 1 d . . . . .
C42 C 0.7177(4) 0.7841(3) 0.6703(2) 0.0358(9) Uani 1 1 d . . . . .
H42A H 0.663223 0.719579 0.634135 0.054 Uiso 1 1 calc R U . . .
H42B H 0.690053 0.779481 0.716750 0.054 Uiso 1 1 calc R U . . .
H42C H 0.793861 0.787045 0.675547 0.054 Uiso 1 1 calc R U . . .
C43 C 0.7728(3) 0.8982(4) 0.5736(2) 0.0357(9) Uani 1 1 d . . . . .
H43A H 0.713816 0.841044 0.534938 0.053 Uiso 1 1 calc R U . . .
H43B H 0.843080 0.890100 0.576884 0.053 Uiso 1 1 calc R U . . .
H43C H 0.790480 0.970194 0.562956 0.053 Uiso 1 1 calc R U . . .
C44 C 0.8234(3) 0.9834(3) 0.7014(2) 0.0379(10) Uani 1 1 d . . . . .
H44A H 0.897165 0.983257 0.697910 0.057 Uiso 1 1 calc R U . . .
H44B H 0.805526 0.975780 0.750098 0.057 Uiso 1 1 calc R U . . .
H44C H 0.828987 1.052442 0.691541 0.057 Uiso 1 1 calc R U . . .
C45 C 0.3273(3) 0.8187(3) 0.5130(2) 0.0313(9) Uani 1 1 d . . . . .
C46 C 0.2635(4) 0.8874(4) 0.5155(3) 0.0475(12) Uani 1 1 d . . . . .
H46A H 0.319693 0.964907 0.521507 0.071 Uiso 1 1 calc R U . . .
H46B H 0.221066 0.876479 0.556286 0.071 Uiso 1 1 calc R U . . .
H46C H 0.209133 0.864746 0.470438 0.071 Uiso 1 1 calc R U . . .
C47 C 0.3798(4) 0.8323(4) 0.4433(2) 0.0416(10) Uani 1 1 d . . . . .
H47A H 0.317718 0.802497 0.401586 0.062 Uiso 1 1 calc R U . . .
H47B H 0.425181 0.792920 0.439449 0.062 Uiso 1 1 calc DR U . . .
H47C H 0.430135 0.910053 0.444610 0.062 Uiso 1 1 calc R U . . .
C48 C 0.2342(3) 0.7002(3) 0.5082(2) 0.0383(10) Uani 1 1 d . . . . .
H48A H 0.171953 0.680335 0.468000 0.058 Uiso 1 1 calc R U . . .
H48B H 0.202835 0.693358 0.553407 0.058 Uiso 1 1 calc R U . . .
H48C H 0.268547 0.651283 0.500214 0.058 Uiso 1 1 calc R U . . .
C49 C 0.5061(3) 1.0631(3) 0.7613(2) 0.0284(8) Uani 1 1 d . . . . .
C50 C 0.5184(5) 1.0215(4) 0.8315(2) 0.0502(12) Uani 1 1 d . . . . .
H50A H 0.453042 0.948918 0.828682 0.075 Uiso 1 1 calc R U . . .
H50B H 0.519358 1.072274 0.872923 0.075 Uiso 1 1 calc R U . . .
H50C H 0.590764 1.017075 0.837338 0.075 Uiso 1 1 calc R U . . .
C51 C 0.3961(4) 1.0729(4) 0.7556(2) 0.0417(10) Uani 1 1 d . . . . .
H51A H 0.389450 1.104587 0.713501 0.063 Uiso 1 1 calc R U . . .
H51B H 0.398103 1.120279 0.799389 0.063 Uiso 1 1 calc R U . . .
H51C H 0.329500 1.000299 0.750176 0.063 Uiso 1 1 calc R U . . .
C52 C 0.6092(4) 1.1774(4) 0.7685(3) 0.0508(13) Uani 1 1 d . . . . .
H52A H 0.601297 1.207561 0.725838 0.076 Uiso 1 1 calc R U . . .
H52B H 0.681162 1.172172 0.772284 0.076 Uiso 1 1 calc R U . . .
H52C H 0.611017 1.225435 0.811826 0.076 Uiso 1 1 calc R U . . .
C53 C -0.0984(5) 0.6102(4) 0.5303(3) 0.0621(14) Uani 1 1 d . . . . .
H53A H -0.091987 0.546665 0.507056 0.093 Uiso 1 1 calc R U . . .
H53B H -0.021899 0.667581 0.554857 0.093 Uiso 1 1 calc R U . . .
H53C H -0.128767 0.637932 0.493631 0.093 Uiso 1 1 calc R U . . .
C54 C -0.1791(4) 0.5772(4) 0.5846(3) 0.0505(12) Uani 1 1 d . . . . .
H54A H -0.187328 0.640616 0.607477 0.061 Uiso 1 1 calc R U . . .
H54B H -0.256452 0.518859 0.560144 0.061 Uiso 1 1 calc R U . . .
C55 C -0.2098(4) 0.4961(4) 0.6873(3) 0.0517(12) Uani 1 1 d . . . . .
H55A H -0.282046 0.431428 0.661805 0.062 Uiso 1 1 calc R U . . .
H55B H -0.229741 0.551901 0.710126 0.062 Uiso 1 1 calc R U . . .
C56 C -0.1515(5) 0.4647(6) 0.7434(4) 0.084(2) Uani 1 1 d . . . . .
H56A H -0.129492 0.411453 0.720279 0.126 Uiso 1 1 calc R U . . .
H56B H -0.204415 0.432153 0.776846 0.126 Uiso 1 1 calc R U . . .
H56C H -0.082153 0.529784 0.770061 0.126 Uiso 1 1 calc R U . . .
B1 B 0.1018(4) 0.0224(3) 0.8570(2) 0.0235(8) Uani 1 1 d . . . . .
H1 H 0.068589 -0.047994 0.874711 0.028 Uiso 1 1 calc R U . . .
B2 B 0.2998(4) 0.5812(3) 0.8429(2) 0.0245(9) Uani 1 1 d . . . . .
H2 H 0.317086 0.659496 0.851983 0.029 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O1 2.157(2) . ?
U1 N11 2.564(3) . ?
U1 N5 2.596(3) . ?
U1 N7 2.623(3) . ?
U1 N3 2.651(3) . ?
U1 N1 2.731(3) . ?
U1 N9 2.737(3) . ?
P1 C35 1.852(4) . ?
P1 C34 1.858(4) . ?
P1 H1D 1.33(4) . ?
O1 C31 1.398(5) . ?
O2 C54 1.407(6) . ?
O2 C55 1.424(5) . ?
N1 C2 1.348(4) . ?
N1 N2 1.379(4) . ?
N2 C4 1.352(4) . ?
N2 B1 1.532(5) . ?
N3 C12 1.342(4) . ?
N3 N4 1.381(4) . ?
N4 C14 1.355(4) . ?
N4 B1 1.550(5) . ?
N5 C7 1.347(5) . ?
N5 N6 1.378(4) . ?
N6 C9 1.352(4) . ?
N6 B1 1.554(5) . ?
N7 C17 1.343(5) . ?
N7 N8 1.376(4) . ?
N8 C19 1.361(5) . ?
N8 B2 1.546(5) . ?
N9 C22 1.355(4) . ?
N9 N10 1.377(4) . ?
N10 C24 1.357(5) . ?
N10 B2 1.539(5) . ?
N11 C27 1.341(5) . ?
N11 N12 1.376(4) . ?
N12 C29 1.352(4) . ?
N12 B2 1.559(5) . ?
C1 C2 1.486(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.388(5) . ?
C3 C4 1.374(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.495(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.493(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.387(5) . ?
C8 C9 1.374(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.499(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.495(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.389(5) . ?
C13 C14 1.371(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.503(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.491(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.387(5) . ?
C18 C19 1.372(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.495(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.493(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.384(5) . ?
C23 C24 1.372(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.498(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.484(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.392(5) . ?
C28 C29 1.375(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.492(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.520(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.517(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.525(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C40 1.423(5) . ?
C35 C36 1.429(5) . ?
C36 C37 1.395(5) . ?
C36 C41 1.553(5) . ?
C37 C38 1.389(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.380(5) . ?
C38 C49 1.538(5) . ?
C39 C40 1.398(5) . ?
C39 H39 0.9500 . ?
C40 C45 1.557(5) . ?
C41 C44 1.534(5) . ?
C41 C42 1.536(5) . ?
C41 C43 1.543(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C48 1.535(5) . ?
C45 C46 1.536(6) . ?
C45 C47 1.537(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C51 1.512(5) . ?
C49 C52 1.536(6) . ?
C49 C50 1.548(6) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.507(7) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.486(8) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
B1 H1 1.0000 . ?
B2 H2 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 N11 87.11(10) . . ?
O1 U1 N5 118.62(10) . . ?
N11 U1 N5 153.01(9) . . ?
O1 U1 N7 75.62(10) . . ?
N11 U1 N7 79.64(9) . . ?
N5 U1 N7 98.03(9) . . ?
O1 U1 N3 141.27(10) . . ?
N11 U1 N3 92.51(9) . . ?
N5 U1 N3 72.80(9) . . ?
N7 U1 N3 142.31(9) . . ?
O1 U1 N1 76.63(9) . . ?
N11 U1 N1 117.09(9) . . ?
N5 U1 N1 79.42(9) . . ?
N7 U1 N1 146.61(9) . . ?
N3 U1 N1 69.18(9) . . ?
O1 U1 N9 139.35(9) . . ?
N11 U1 N9 72.49(9) . . ?
N5 U1 N9 81.88(9) . . ?
N7 U1 N9 66.48(9) . . ?
N3 U1 N9 75.97(9) . . ?
N1 U1 N9 143.96(9) . . ?
C35 P1 C34 96.55(17) . . ?
C35 P1 H1D 117.2(11) . . ?
C34 P1 H1D 107.2(14) . . ?
C31 O1 U1 156.5(2) . . ?
C54 O2 C55 112.8(4) . . ?
C2 N1 N2 105.9(3) . . ?
C2 N1 U1 134.5(2) . . ?
N2 N1 U1 119.6(2) . . ?
C4 N2 N1 110.2(3) . . ?
C4 N2 B1 128.1(3) . . ?
N1 N2 B1 121.7(3) . . ?
C12 N3 N4 106.1(3) . . ?
C12 N3 U1 133.9(2) . . ?
N4 N3 U1 119.6(2) . . ?
C14 N4 N3 109.7(3) . . ?
C14 N4 B1 126.9(3) . . ?
N3 N4 B1 123.1(3) . . ?
C7 N5 N6 106.5(3) . . ?
C7 N5 U1 130.9(2) . . ?
N6 N5 U1 117.4(2) . . ?
C9 N6 N5 109.3(3) . . ?
C9 N6 B1 126.9(3) . . ?
N5 N6 B1 123.6(3) . . ?
C17 N7 N8 106.4(3) . . ?
C17 N7 U1 129.1(2) . . ?
N8 N7 U1 121.1(2) . . ?
C19 N8 N7 109.4(3) . . ?
C19 N8 B2 128.5(3) . . ?
N7 N8 B2 122.0(3) . . ?
C22 N9 N10 105.7(3) . . ?
C22 N9 U1 134.7(2) . . ?
N10 N9 U1 117.6(2) . . ?
C24 N10 N9 109.9(3) . . ?
C24 N10 B2 126.9(3) . . ?
N9 N10 B2 123.2(3) . . ?
C27 N11 N12 106.4(3) . . ?
C27 N11 U1 127.5(2) . . ?
N12 N11 U1 122.8(2) . . ?
C29 N12 N11 109.8(3) . . ?
C29 N12 B2 129.3(3) . . ?
N11 N12 B2 120.8(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 109.9(3) . . ?
N1 C2 C1 123.1(3) . . ?
C3 C2 C1 127.0(4) . . ?
C4 C3 C2 106.6(3) . . ?
C4 C3 H3 126.7 . . ?
C2 C3 H3 126.7 . . ?
N2 C4 C3 107.4(3) . . ?
N2 C4 C5 123.4(3) . . ?
C3 C4 C5 129.1(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N5 C7 C8 109.7(3) . . ?
N5 C7 C6 121.1(3) . . ?
C8 C7 C6 129.0(3) . . ?
C9 C8 C7 106.2(3) . . ?
C9 C8 H8 126.9 . . ?
C7 C8 H8 126.9 . . ?
N6 C9 C8 108.2(3) . . ?
N6 C9 C10 123.0(3) . . ?
C8 C9 C10 128.8(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 C13 110.0(3) . . ?
N3 C12 C11 121.7(3) . . ?
C13 C12 C11 128.3(3) . . ?
C14 C13 C12 106.4(3) . . ?
C14 C13 H13 126.8 . . ?
C12 C13 H13 126.8 . . ?
N4 C14 C13 107.7(3) . . ?
N4 C14 C15 123.6(3) . . ?
C13 C14 C15 128.7(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N7 C17 C18 110.1(3) . . ?
N7 C17 C16 121.2(3) . . ?
C18 C17 C16 128.7(4) . . ?
C19 C18 C17 106.2(3) . . ?
C19 C18 H18 126.9 . . ?
C17 C18 H18 126.9 . . ?
N8 C19 C18 107.8(3) . . ?
N8 C19 C20 123.1(4) . . ?
C18 C19 C20 129.1(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N9 C22 C23 110.2(3) . . ?
N9 C22 C21 123.0(3) . . ?
C23 C22 C21 126.8(3) . . ?
C24 C23 C22 106.4(3) . . ?
C24 C23 H23 126.8 . . ?
C22 C23 H23 126.8 . . ?
N10 C24 C23 107.8(3) . . ?
N10 C24 C25 123.2(4) . . ?
C23 C24 C25 129.0(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N11 C27 C28 109.9(4) . . ?
N11 C27 C26 120.9(3) . . ?
C28 C27 C26 129.2(4) . . ?
C29 C28 C27 106.2(3) . . ?
C29 C28 H28 126.9 . . ?
C27 C28 H28 126.9 . . ?
N12 C29 C28 107.7(3) . . ?
N12 C29 C30 123.5(4) . . ?
C28 C29 C30 128.8(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O1 C31 C32 109.7(3) . . ?
O1 C31 H31A 109.7 . . ?
C32 C31 H31A 109.7 . . ?
O1 C31 H31B 109.7 . . ?
C32 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C33 C32 C31 115.9(3) . . ?
C33 C32 H32A 108.3 . . ?
C31 C32 H32A 108.3 . . ?
C33 C32 H32B 108.3 . . ?
C31 C32 H32B 108.3 . . ?
H32A C32 H32B 107.4 . . ?
C32 C33 C34 108.6(3) . . ?
C32 C33 H33A 110.0 . . ?
C34 C33 H33A 110.0 . . ?
C32 C33 H33B 110.0 . . ?
C34 C33 H33B 110.0 . . ?
H33A C33 H33B 108.4 . . ?
C33 C34 P1 114.7(3) . . ?
C33 C34 H34A 108.6 . . ?
P1 C34 H34A 108.6 . . ?
C33 C34 H34B 108.6 . . ?
P1 C34 H34B 108.6 . . ?
H34A C34 H34B 107.6 . . ?
C40 C35 C36 119.0(3) . . ?
C40 C35 P1 120.1(3) . . ?
C36 C35 P1 119.9(3) . . ?
C37 C36 C35 117.9(3) . . ?
C37 C36 C41 117.2(3) . . ?
C35 C36 C41 124.9(3) . . ?
C38 C37 C36 123.4(3) . . ?
C38 C37 H37 118.3 . . ?
C36 C37 H37 118.3 . . ?
C39 C38 C37 117.2(3) . . ?
C39 C38 C49 122.9(3) . . ?
C37 C38 C49 119.9(3) . . ?
C38 C39 C40 123.1(3) . . ?
C38 C39 H39 118.4 . . ?
C40 C39 H39 118.4 . . ?
C39 C40 C35 118.3(3) . . ?
C39 C40 C45 117.5(3) . . ?
C35 C40 C45 124.2(3) . . ?
C44 C41 C42 105.4(3) . . ?
C44 C41 C43 104.9(3) . . ?
C42 C41 C43 110.6(3) . . ?
C44 C41 C36 111.5(3) . . ?
C42 C41 C36 112.7(3) . . ?
C43 C41 C36 111.2(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C48 C45 C46 106.0(3) . . ?
C48 C45 C47 111.0(3) . . ?
C46 C45 C47 105.2(3) . . ?
C48 C45 C40 112.8(3) . . ?
C46 C45 C40 111.0(3) . . ?
C47 C45 C40 110.6(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C51 C49 C52 108.7(3) . . ?
C51 C49 C38 114.0(3) . . ?
C52 C49 C38 109.5(3) . . ?
C51 C49 C50 107.9(3) . . ?
C52 C49 C50 107.7(4) . . ?
C38 C49 C50 108.9(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O2 C54 C53 108.9(4) . . ?
O2 C54 H54A 109.9 . . ?
C53 C54 H54A 109.9 . . ?
O2 C54 H54B 109.9 . . ?
C53 C54 H54B 109.9 . . ?
H54A C54 H54B 108.3 . . ?
O2 C55 C56 108.8(4) . . ?
O2 C55 H55A 109.9 . . ?
C56 C55 H55A 109.9 . . ?
O2 C55 H55B 109.9 . . ?
C56 C55 H55B 109.9 . . ?
H55A C55 H55B 108.3 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N2 B1 N4 109.1(3) . . ?
N2 B1 N6 111.0(3) . . ?
N4 B1 N6 112.8(3) . . ?
N2 B1 H1 107.9 . . ?
N4 B1 H1 107.9 . . ?
N6 B1 H1 107.9 . . ?
N10 B2 N8 111.0(3) . . ?
N10 B2 N12 110.4(3) . . ?
N8 B2 N12 110.6(3) . . ?
N10 B2 H2 108.3 . . ?
N8 B2 H2 108.3 . . ?
N12 B2 H2 108.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 N2 C4 0.7(4) . . . . ?
U1 N1 N2 C4 -178.3(2) . . . . ?
C2 N1 N2 B1 -177.3(3) . . . . ?
U1 N1 N2 B1 3.8(4) . . . . ?
C12 N3 N4 C14 0.9(4) . . . . ?
U1 N3 N4 C14 174.5(2) . . . . ?
C12 N3 N4 B1 174.9(3) . . . . ?
U1 N3 N4 B1 -11.4(4) . . . . ?
C7 N5 N6 C9 -2.3(4) . . . . ?
U1 N5 N6 C9 154.9(2) . . . . ?
C7 N5 N6 B1 172.0(3) . . . . ?
U1 N5 N6 B1 -30.7(4) . . . . ?
C17 N7 N8 C19 0.5(4) . . . . ?
U1 N7 N8 C19 -160.3(2) . . . . ?
C17 N7 N8 B2 178.5(3) . . . . ?
U1 N7 N8 B2 17.7(4) . . . . ?
C22 N9 N10 C24 -1.4(4) . . . . ?
U1 N9 N10 C24 164.7(3) . . . . ?
C22 N9 N10 B2 176.1(3) . . . . ?
U1 N9 N10 B2 -17.7(4) . . . . ?
C27 N11 N12 C29 -0.4(4) . . . . ?
U1 N11 N12 C29 160.4(2) . . . . ?
C27 N11 N12 B2 177.6(3) . . . . ?
U1 N11 N12 B2 -21.6(4) . . . . ?
N2 N1 C2 C3 -0.7(4) . . . . ?
U1 N1 C2 C3 178.1(2) . . . . ?
N2 N1 C2 C1 179.2(4) . . . . ?
U1 N1 C2 C1 -2.1(6) . . . . ?
N1 C2 C3 C4 0.4(4) . . . . ?
C1 C2 C3 C4 -179.4(4) . . . . ?
N1 N2 C4 C3 -0.4(4) . . . . ?
B1 N2 C4 C3 177.4(3) . . . . ?
N1 N2 C4 C5 -178.9(3) . . . . ?
B1 N2 C4 C5 -1.1(6) . . . . ?
C2 C3 C4 N2 0.0(4) . . . . ?
C2 C3 C4 C5 178.3(4) . . . . ?
N6 N5 C7 C8 2.5(4) . . . . ?
U1 N5 C7 C8 -150.5(2) . . . . ?
N6 N5 C7 C6 -173.5(3) . . . . ?
U1 N5 C7 C6 33.5(5) . . . . ?
N5 C7 C8 C9 -1.7(4) . . . . ?
C6 C7 C8 C9 173.9(4) . . . . ?
N5 N6 C9 C8 1.3(4) . . . . ?
B1 N6 C9 C8 -172.8(3) . . . . ?
N5 N6 C9 C10 -176.7(3) . . . . ?
B1 N6 C9 C10 9.1(6) . . . . ?
C7 C8 C9 N6 0.2(4) . . . . ?
C7 C8 C9 C10 178.1(4) . . . . ?
N4 N3 C12 C13 -0.5(4) . . . . ?
U1 N3 C12 C13 -172.9(2) . . . . ?
N4 N3 C12 C11 179.0(3) . . . . ?
U1 N3 C12 C11 6.6(5) . . . . ?
N3 C12 C13 C14 0.0(4) . . . . ?
C11 C12 C13 C14 -179.5(4) . . . . ?
N3 N4 C14 C13 -0.9(4) . . . . ?
B1 N4 C14 C13 -174.6(3) . . . . ?
N3 N4 C14 C15 175.8(3) . . . . ?
B1 N4 C14 C15 2.1(6) . . . . ?
C12 C13 C14 N4 0.5(4) . . . . ?
C12 C13 C14 C15 -175.9(4) . . . . ?
N8 N7 C17 C18 -0.1(4) . . . . ?
U1 N7 C17 C18 158.6(2) . . . . ?
N8 N7 C17 C16 -180.0(3) . . . . ?
U1 N7 C17 C16 -21.3(5) . . . . ?
N7 C17 C18 C19 -0.3(4) . . . . ?
C16 C17 C18 C19 179.6(4) . . . . ?
N7 N8 C19 C18 -0.6(4) . . . . ?
B2 N8 C19 C18 -178.5(3) . . . . ?
N7 N8 C19 C20 178.4(3) . . . . ?
B2 N8 C19 C20 0.6(6) . . . . ?
C17 C18 C19 N8 0.5(4) . . . . ?
C17 C18 C19 C20 -178.4(4) . . . . ?
N10 N9 C22 C23 1.3(4) . . . . ?
U1 N9 C22 C23 -161.3(3) . . . . ?
N10 N9 C22 C21 -178.3(3) . . . . ?
U1 N9 C22 C21 19.1(6) . . . . ?
N9 C22 C23 C24 -0.7(5) . . . . ?
C21 C22 C23 C24 178.9(4) . . . . ?
N9 N10 C24 C23 1.0(5) . . . . ?
B2 N10 C24 C23 -176.4(4) . . . . ?
N9 N10 C24 C25 -179.0(4) . . . . ?
B2 N10 C24 C25 3.5(7) . . . . ?
C22 C23 C24 N10 -0.2(5) . . . . ?
C22 C23 C24 C25 179.8(5) . . . . ?
N12 N11 C27 C28 0.3(4) . . . . ?
U1 N11 C27 C28 -159.2(3) . . . . ?
N12 N11 C27 C26 -179.4(3) . . . . ?
U1 N11 C27 C26 21.1(5) . . . . ?
N11 C27 C28 C29 -0.1(4) . . . . ?
C26 C27 C28 C29 179.5(4) . . . . ?
N11 N12 C29 C28 0.3(4) . . . . ?
B2 N12 C29 C28 -177.5(3) . . . . ?
N11 N12 C29 C30 -178.9(3) . . . . ?
B2 N12 C29 C30 3.3(6) . . . . ?
C27 C28 C29 N12 -0.1(4) . . . . ?
C27 C28 C29 C30 179.0(4) . . . . ?
U1 O1 C31 C32 -24.1(9) . . . . ?
O1 C31 C32 C33 178.7(4) . . . . ?
C31 C32 C33 C34 -168.7(4) . . . . ?
C32 C33 C34 P1 -177.8(3) . . . . ?
C35 P1 C34 C33 -159.5(3) . . . . ?
C34 P1 C35 C40 -85.5(3) . . . . ?
C34 P1 C35 C36 82.2(3) . . . . ?
C40 C35 C36 C37 10.6(5) . . . . ?
P1 C35 C36 C37 -157.3(3) . . . . ?
C40 C35 C36 C41 -167.2(3) . . . . ?
P1 C35 C36 C41 24.9(5) . . . . ?
C35 C36 C37 C38 -1.5(5) . . . . ?
C41 C36 C37 C38 176.4(3) . . . . ?
C36 C37 C38 C39 -6.2(5) . . . . ?
C36 C37 C38 C49 176.6(3) . . . . ?
C37 C38 C39 C40 5.0(5) . . . . ?
C49 C38 C39 C40 -177.9(3) . . . . ?
C38 C39 C40 C35 3.9(5) . . . . ?
C38 C39 C40 C45 -174.0(3) . . . . ?
C36 C35 C40 C39 -11.8(5) . . . . ?
P1 C35 C40 C39 156.1(3) . . . . ?
C36 C35 C40 C45 166.0(3) . . . . ?
P1 C35 C40 C45 -26.1(5) . . . . ?
C37 C36 C41 C44 -12.4(4) . . . . ?
C35 C36 C41 C44 165.4(3) . . . . ?
C37 C36 C41 C42 105.9(4) . . . . ?
C35 C36 C41 C42 -76.3(4) . . . . ?
C37 C36 C41 C43 -129.1(3) . . . . ?
C35 C36 C41 C43 48.6(5) . . . . ?
C39 C40 C45 C48 -105.7(4) . . . . ?
C35 C40 C45 C48 76.5(5) . . . . ?
C39 C40 C45 C46 13.0(5) . . . . ?
C35 C40 C45 C46 -164.8(4) . . . . ?
C39 C40 C45 C47 129.3(4) . . . . ?
C35 C40 C45 C47 -48.5(5) . . . . ?
C39 C38 C49 C51 4.1(5) . . . . ?
C37 C38 C49 C51 -178.9(3) . . . . ?
C39 C38 C49 C52 -117.9(4) . . . . ?
C37 C38 C49 C52 59.2(5) . . . . ?
C39 C38 C49 C50 124.6(4) . . . . ?
C37 C38 C49 C50 -58.3(5) . . . . ?
C55 O2 C54 C53 -174.4(4) . . . . ?
C54 O2 C55 C56 -176.4(5) . . . . ?
C4 N2 B1 N4 -115.2(4) . . . . ?
N1 N2 B1 N4 62.3(4) . . . . ?
C4 N2 B1 N6 119.9(4) . . . . ?
N1 N2 B1 N6 -62.6(4) . . . . ?
C14 N4 B1 N2 113.7(4) . . . . ?
N3 N4 B1 N2 -59.2(4) . . . . ?
C14 N4 B1 N6 -122.5(4) . . . . ?
N3 N4 B1 N6 64.6(4) . . . . ?
C9 N6 B1 N2 -102.8(4) . . . . ?
N5 N6 B1 N2 83.8(4) . . . . ?
C9 N6 B1 N4 134.4(3) . . . . ?
N5 N6 B1 N4 -39.0(4) . . . . ?
C24 N10 B2 N8 127.1(4) . . . . ?
N9 N10 B2 N8 -50.0(5) . . . . ?
C24 N10 B2 N12 -109.9(4) . . . . ?
N9 N10 B2 N12 73.0(4) . . . . ?
C19 N8 B2 N10 -130.3(4) . . . . ?
N7 N8 B2 N10 52.1(4) . . . . ?
C19 N8 B2 N12 106.8(4) . . . . ?
N7 N8 B2 N12 -70.8(4) . . . . ?
C29 N12 B2 N10 127.8(4) . . . . ?
N11 N12 B2 N10 -49.8(4) . . . . ?
C29 N12 B2 N8 -109.0(4) . . . . ?
N11 N12 B2 N8 73.4(4) . . . . ?

_refine_diff_density_max         1.794
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.105



