# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2006

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'P. Power'
_publ_contact_author_address     
;
Department of Chemistry
University of California
Davis
CA 95616
UNITED STATES OF AMERICA
;

_publ_contact_author_email       PPPOWER@UCDAVIS.EDU

_publ_section_title              
;
A donor-stabilized strategy for the preparation ofP=B and As=B double bonds
;
loop_
_publ_author_name
'Eric Rivard'
'W. Alexander Merrill'
'James C. Fettinger'
'Philip P. Power'

data_1351ffmi
_database_code_depnum_ccdc_archive 'CCDC 614372'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            3
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H77 B N3 P, 0.5(C6 H14)'
_chemical_formula_sum            'C55 H84 B N3 P'
_chemical_formula_weight         829.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   12.8832(8)
_cell_length_b                   19.9163(12)
_cell_length_c                   20.7647(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.8420(10)
_cell_angle_gamma                90.00
_cell_volume                     5300.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    7988
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      27.48

_exptl_crystal_description       Plate_(Cut)
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.57
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.039
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1820
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9429
_exptl_absorpt_correction_T_max  0.9776
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2003)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       '\w and \f'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            46847
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         27.50
_reflns_number_total             12155
_reflns_number_gt                9692
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Apex2 (2.0.2) (Bruker, 2005)'
_computing_cell_refinement       'SAINT (7.16b) (Bruker, 2004)'
_computing_data_reduction        'SAINT (7.16b) (Bruker, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL97

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0935P)^2^+1.3933P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12155
_refine_ls_number_parameters     563
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1575
_refine_ls_wR_factor_gt          0.1487
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.44296(3) 0.168658(18) 0.204720(17) 0.01720(10) Uani 1 1 d . A .
N1 N 0.48519(9) 0.24844(6) 0.31825(6) 0.0194(2) Uani 1 1 d . A .
B1 B 0.52910(13) 0.21402(8) 0.26374(8) 0.0184(3) Uani 1 1 d D . .
C1 C 0.50975(10) 0.12674(7) 0.14090(7) 0.0165(3) Uani 1 1 d . . .
C2 C 0.51368(11) 0.15783(7) 0.07971(7) 0.0178(3) Uani 1 1 d . A .
C3 C 0.55499(11) 0.12324(7) 0.02957(7) 0.0211(3) Uani 1 1 d . . .
H3 H 0.5598 0.1451 -0.0107 0.025 Uiso 1 1 calc R A .
C4 C 0.58914(12) 0.05716(8) 0.03788(7) 0.0221(3) Uani 1 1 d . A .
H4 H 0.6183 0.0343 0.0038 0.027 Uiso 1 1 calc R . .
C5 C 0.58014(11) 0.02505(7) 0.09628(7) 0.0213(3) Uani 1 1 d . . .
H5 H 0.6007 -0.0206 0.1012 0.026 Uiso 1 1 calc R A .
C6 C 0.54152(11) 0.05837(7) 0.14802(7) 0.0178(3) Uani 1 1 d . A .
C7 C 0.46573(11) 0.22619(7) 0.06651(7) 0.0188(3) Uani 1 1 d . . .
C8 C 0.52693(12) 0.28468(7) 0.06511(7) 0.0205(3) Uani 1 1 d . A .
C9 C 0.47758(12) 0.34678(8) 0.05346(8) 0.0245(3) Uani 1 1 d . . .
H9 H 0.5192 0.3861 0.0525 0.029 Uiso 1 1 calc R A .
C10 C 0.36945(13) 0.35270(8) 0.04325(8) 0.0262(3) Uani 1 1 d . A .
C11 C 0.31046(12) 0.29398(8) 0.04306(8) 0.0249(3) Uani 1 1 d . . .
H11 H 0.2367 0.2969 0.0349 0.030 Uiso 1 1 calc R A .
C12 C 0.35624(12) 0.23112(7) 0.05440(7) 0.0207(3) Uani 1 1 d . A .
C13 C 0.64577(11) 0.28232(7) 0.07539(8) 0.0228(3) Uani 1 1 d . . .
H13 H 0.6664 0.2366 0.0921 0.027 Uiso 1 1 calc R A .
C14 C 0.69050(13) 0.33388(8) 0.12575(8) 0.0271(3) Uani 1 1 d . A .
H14A H 0.6773 0.3793 0.1088 0.041 Uiso 1 1 calc R . .
H14B H 0.7658 0.3269 0.1349 0.041 Uiso 1 1 calc R . .
H14C H 0.6569 0.3283 0.1657 0.041 Uiso 1 1 calc R . .
C15 C 0.69309(14) 0.29243(10) 0.01119(9) 0.0356(4) Uani 1 1 d . A .
H15A H 0.6675 0.2573 -0.0195 0.053 Uiso 1 1 calc R . .
H15B H 0.7693 0.2899 0.0188 0.053 Uiso 1 1 calc R . .
H15C H 0.6727 0.3366 -0.0068 0.053 Uiso 1 1 calc R . .
C16 C 0.31631(14) 0.42087(8) 0.03381(10) 0.0347(4) Uani 1 1 d . . .
H16 H 0.2394 0.4127 0.0264 0.042 Uiso 1 1 calc R A .
C17 C 0.3361(2) 0.46448(11) 0.09354(12) 0.0581(6) Uani 1 1 d . A .
H17A H 0.4109 0.4742 0.1015 0.087 Uiso 1 1 calc R . .
H17B H 0.3130 0.4408 0.1309 0.087 Uiso 1 1 calc R . .
H17C H 0.2973 0.5066 0.0868 0.087 Uiso 1 1 calc R . .
C18 C 0.3487(2) 0.45659(11) -0.02562(12) 0.0562(6) Uani 1 1 d . A .
H18A H 0.3096 0.4987 -0.0322 0.084 Uiso 1 1 calc R . .
H18B H 0.3338 0.4278 -0.0637 0.084 Uiso 1 1 calc R . .
H18C H 0.4236 0.4664 -0.0193 0.084 Uiso 1 1 calc R . .
C19 C 0.28697(12) 0.16901(7) 0.05158(7) 0.0222(3) Uani 1 1 d . . .
H19 H 0.3283 0.1320 0.0744 0.027 Uiso 1 1 calc R A .
C20 C 0.18808(12) 0.17856(9) 0.08586(8) 0.0282(3) Uani 1 1 d . A .
H20A H 0.2071 0.1957 0.1297 0.042 Uiso 1 1 calc R . .
H20B H 0.1522 0.1354 0.0883 0.042 Uiso 1 1 calc R . .
H20C H 0.1417 0.2107 0.0615 0.042 Uiso 1 1 calc R . .
C21 C 0.26024(14) 0.14706(9) -0.01908(8) 0.0318(4) Uani 1 1 d . A .
H21A H 0.2238 0.1836 -0.0436 0.048 Uiso 1 1 calc R . .
H21B H 0.2152 0.1073 -0.0205 0.048 Uiso 1 1 calc R . .
H21C H 0.3247 0.1363 -0.0382 0.048 Uiso 1 1 calc R . .
C22 C 0.53064(11) 0.02130(7) 0.21043(7) 0.0185(3) Uani 1 1 d . . .
C23 C 0.42989(11) 0.00331(7) 0.22666(7) 0.0201(3) Uani 1 1 d . A .
C24 C 0.41998(12) -0.02591(7) 0.28641(7) 0.0226(3) Uani 1 1 d . . .
H24 H 0.3524 -0.0374 0.2973 0.027 Uiso 1 1 calc R A .
C25 C 0.50637(12) -0.03904(7) 0.33110(7) 0.0230(3) Uani 1 1 d . A .
C26 C 0.60456(12) -0.02479(7) 0.31290(7) 0.0223(3) Uani 1 1 d . . .
H26 H 0.6642 -0.0357 0.3417 0.027 Uiso 1 1 calc R A .
C27 C 0.61872(11) 0.00526(7) 0.25322(7) 0.0203(3) Uani 1 1 d . A .
C28 C 0.33420(12) 0.01241(8) 0.17758(7) 0.0227(3) Uani 1 1 d . . .
H28 H 0.3472 0.0527 0.1507 0.027 Uiso 1 1 calc R A .
C29 C 0.23285(12) 0.02505(8) 0.20824(8) 0.0284(3) Uani 1 1 d . A .
H29A H 0.2149 -0.0149 0.2323 0.043 Uiso 1 1 calc R . .
H29B H 0.1765 0.0348 0.1742 0.043 Uiso 1 1 calc R . .
H29C H 0.2422 0.0634 0.2379 0.043 Uiso 1 1 calc R . .
C30 C 0.32320(13) -0.04833(9) 0.13194(8) 0.0288(3) Uani 1 1 d . A .
H30A H 0.3885 -0.0549 0.1123 0.043 Uiso 1 1 calc R . .
H30B H 0.2662 -0.0403 0.0978 0.043 Uiso 1 1 calc R . .
H30C H 0.3079 -0.0885 0.1565 0.043 Uiso 1 1 calc R . .
C31 C 0.48874(13) -0.06878(9) 0.39676(8) 0.0283(3) Uani 1 1 d . . .
H31 H 0.4247 -0.0471 0.4108 0.034 Uiso 1 1 calc R A .
C32 C 0.57777(14) -0.05524(9) 0.44953(8) 0.0311(4) Uani 1 1 d . A .
H32A H 0.6395 -0.0808 0.4403 0.047 Uiso 1 1 calc R . .
H32B H 0.5566 -0.0690 0.4916 0.047 Uiso 1 1 calc R . .
H32C H 0.5943 -0.0072 0.4505 0.047 Uiso 1 1 calc R . .
C33 C 0.46670(16) -0.14438(9) 0.39055(9) 0.0384(4) Uani 1 1 d . A .
H33A H 0.4050 -0.1518 0.3597 0.058 Uiso 1 1 calc R . .
H33B H 0.4541 -0.1626 0.4329 0.058 Uiso 1 1 calc R . .
H33C H 0.5269 -0.1670 0.3751 0.058 Uiso 1 1 calc R . .
C34 C 0.72956(12) 0.01908(8) 0.23671(8) 0.0244(3) Uani 1 1 d . . .
H34 H 0.7254 0.0538 0.2018 0.029 Uiso 1 1 calc R A .
C35 C 0.80138(14) 0.04625(10) 0.29436(9) 0.0349(4) Uani 1 1 d . A .
H35A H 0.7672 0.0840 0.3140 0.052 Uiso 1 1 calc R . .
H35B H 0.8671 0.0615 0.2794 0.052 Uiso 1 1 calc R . .
H35C H 0.8157 0.0106 0.3266 0.052 Uiso 1 1 calc R . .
C36 C 0.77726(14) -0.04452(9) 0.21034(9) 0.0343(4) Uani 1 1 d . A .
H36A H 0.7791 -0.0801 0.2430 0.051 Uiso 1 1 calc R . .
H36B H 0.8484 -0.0349 0.2001 0.051 Uiso 1 1 calc R . .
H36C H 0.7348 -0.0592 0.1710 0.051 Uiso 1 1 calc R . .
C38 C 0.42612(11) 0.31202(7) 0.30414(7) 0.0214(3) Uani 1 1 d . . .
C39 C 0.42955(13) 0.35371(8) 0.36678(8) 0.0289(3) Uani 1 1 d . A .
H39A H 0.5019 0.3695 0.3786 0.035 Uiso 1 1 calc R . .
H39B H 0.3846 0.3938 0.3587 0.035 Uiso 1 1 calc R . .
C40 C 0.39339(13) 0.31429(9) 0.42317(8) 0.0314(4) Uani 1 1 d . . .
H40A H 0.3987 0.3427 0.4625 0.038 Uiso 1 1 calc R A .
H40B H 0.3196 0.3008 0.4131 0.038 Uiso 1 1 calc R . .
C41 C 0.46165(14) 0.25229(10) 0.43498(8) 0.0316(4) Uani 1 1 d . A .
H41A H 0.4366 0.2259 0.4707 0.038 Uiso 1 1 calc R . .
H41B H 0.5340 0.2667 0.4489 0.038 Uiso 1 1 calc R . .
C42 C 0.46212(12) 0.20688(8) 0.37489(7) 0.0245(3) Uani 1 1 d . . .
C43 C 0.47898(13) 0.35261(8) 0.25393(9) 0.0294(3) Uani 1 1 d . A .
H43A H 0.5531 0.3583 0.2688 0.044 Uiso 1 1 calc R . .
H43B H 0.4457 0.3968 0.2484 0.044 Uiso 1 1 calc R . .
H43C H 0.4719 0.3287 0.2125 0.044 Uiso 1 1 calc R . .
C44 C 0.31168(12) 0.30182(8) 0.27527(8) 0.0260(3) Uani 1 1 d . A .
H44A H 0.3096 0.2708 0.2385 0.039 Uiso 1 1 calc R . .
H44B H 0.2818 0.3451 0.2606 0.039 Uiso 1 1 calc R . .
H44C H 0.2711 0.2831 0.3084 0.039 Uiso 1 1 calc R . .
C45 C 0.55122(15) 0.15577(10) 0.38879(8) 0.0363(4) Uani 1 1 d . A .
H45A H 0.5511 0.1245 0.3524 0.054 Uiso 1 1 calc R . .
H45B H 0.5412 0.1308 0.4283 0.054 Uiso 1 1 calc R . .
H45C H 0.6181 0.1795 0.3945 0.054 Uiso 1 1 calc R . .
C46 C 0.35917(14) 0.16685(8) 0.36429(8) 0.0298(4) Uani 1 1 d . A .
H46A H 0.3000 0.1978 0.3635 0.045 Uiso 1 1 calc R . .
H46B H 0.3559 0.1346 0.3996 0.045 Uiso 1 1 calc R . .
H46C H 0.3563 0.1427 0.3230 0.045 Uiso 1 1 calc R . .
N2 N 0.65197(13) 0.22380(13) 0.26444(12) 0.0176(3) Uani 0.76 1 d PGD A -1
C47 C 0.70056(10) 0.26835(9) 0.30942(8) 0.0210(4) Uani 0.76 1 d PG A -1
H47 H 0.6608 0.2910 0.3388 0.025 Uiso 0.76 1 calc PR A -1
C48 C 0.80727(11) 0.27975(8) 0.31133(8) 0.0257(5) Uani 0.76 1 d PG A -1
H48 H 0.8405 0.3102 0.3421 0.031 Uiso 0.76 1 calc PR A -1
C49 C 0.86540(12) 0.24661(9) 0.26828(9) 0.0251(5) Uani 0.76 1 d PG A -1
C50 C 0.8168(2) 0.20207(13) 0.22330(10) 0.0226(3) Uani 0.76 1 d PG A -1
H50 H 0.8565 0.1794 0.1939 0.027 Uiso 0.76 1 calc PR A -1
C51 C 0.7101(2) 0.19066(15) 0.22138(13) 0.0190(5) Uani 0.76 1 d PG A -1
H51 H 0.6769 0.1602 0.1906 0.023 Uiso 0.76 1 calc PR A -1
N3 N 0.97136(15) 0.25807(11) 0.26878(11) 0.0334(5) Uani 0.76 1 d PD A -1
C52 C 1.0219(2) 0.31101(17) 0.30927(18) 0.0569(9) Uani 0.76 1 d PD A -1
H52A H 0.9797 0.3520 0.3045 0.085 Uiso 0.76 1 calc PR A -1
H52B H 1.0913 0.3199 0.2958 0.085 Uiso 0.76 1 calc PR A -1
H52C H 1.0286 0.2966 0.3546 0.085 Uiso 0.76 1 calc PR A -1
C53 C 1.0354(4) 0.21682(19) 0.23063(18) 0.0349(9) Uani 0.76 1 d PD A -1
H53A H 1.0260 0.1694 0.2411 0.052 Uiso 0.76 1 calc PR A -1
H53B H 1.1090 0.2291 0.2406 0.052 Uiso 0.76 1 calc PR A -1
H53C H 1.0145 0.2242 0.1845 0.052 Uiso 0.76 1 calc PR A -1
N2B N 0.6487(4) 0.2246(5) 0.2720(4) 0.0176(3) Uani 0.24 1 d PGD A -2
C47B C 0.7030(4) 0.2516(3) 0.3273(3) 0.0210(4) Uani 0.24 1 d PG A -2
H47B H 0.6660 0.2683 0.3612 0.025 Uiso 0.24 1 calc PR A -2
C48B C 0.8114(4) 0.2543(3) 0.3328(3) 0.0257(5) Uani 0.24 1 d PG A -2
H48B H 0.8485 0.2728 0.3706 0.031 Uiso 0.24 1 calc PR A -2
C49B C 0.8655(4) 0.2300(3) 0.2831(3) 0.0251(5) Uani 0.24 1 d PG A -2
C50B C 0.8112(7) 0.2029(5) 0.2279(3) 0.0226(3) Uani 0.24 1 d PG A -2
H50B H 0.8482 0.1863 0.1939 0.027 Uiso 0.24 1 calc PR A -2
C51B C 0.7028(7) 0.2003(6) 0.2223(4) 0.0190(5) Uani 0.24 1 d PG A -2
H51B H 0.6657 0.1818 0.1845 0.023 Uiso 0.24 1 calc PR A -2
N3B N 0.9772(5) 0.2311(4) 0.2925(4) 0.0334(5) Uani 0.24 1 d PD A -2
C52B C 1.0290(6) 0.2656(6) 0.3495(5) 0.0569(9) Uani 0.24 1 d PD A -2
H52D H 1.0133 0.3137 0.3466 0.085 Uiso 0.24 1 calc PR A -2
H52E H 1.1046 0.2590 0.3511 0.085 Uiso 0.24 1 calc PR A -2
H52F H 1.0039 0.2472 0.3888 0.085 Uiso 0.24 1 calc PR A -2
C53B C 1.0404(14) 0.2022(8) 0.2447(7) 0.0349(9) Uani 0.24 1 d PD A -2
H53D H 1.0324 0.1533 0.2442 0.052 Uiso 0.24 1 calc PR A -2
H53E H 1.1140 0.2137 0.2563 0.052 Uiso 0.24 1 calc PR A -2
H53F H 1.0173 0.2203 0.2018 0.052 Uiso 0.24 1 calc PR A -2
C61 C 0.88456(15) 0.09145(9) 0.09849(9) 0.0360(4) Uani 1 1 d . . .
H61A H 0.9286 0.0792 0.1380 0.054 Uiso 1 1 calc R . .
H61B H 0.8123 0.0970 0.1084 0.054 Uiso 1 1 calc R . .
H61C H 0.9095 0.1337 0.0814 0.054 Uiso 1 1 calc R . .
C62 C 0.88959(14) 0.03626(9) 0.04816(9) 0.0324(4) Uani 1 1 d . . .
H62A H 0.8398 0.0470 0.0101 0.039 Uiso 1 1 calc R . .
H62B H 0.8671 -0.0066 0.0666 0.039 Uiso 1 1 calc R . .
C63 C 0.99790(13) 0.02683(8) 0.02593(8) 0.0268(3) Uani 1 1 d . . .
H63A H 1.0213 0.0701 0.0089 0.032 Uiso 1 1 calc R . .
H63B H 1.0472 0.0146 0.0638 0.032 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
P1 0.01778(18) 0.01454(18) 0.01949(18) -0.00182(13) 0.00291(13) -0.00077(13)
N1 0.0187(6) 0.0190(6) 0.0212(6) -0.0019(5) 0.0047(4) 0.0010(5)
B1 0.0198(7) 0.0147(7) 0.0210(7) 0.0004(6) 0.0035(6) 0.0004(6)
C1 0.0159(6) 0.0148(6) 0.0187(6) -0.0014(5) 0.0009(5) -0.0024(5)
C2 0.0178(6) 0.0131(6) 0.0225(7) -0.0002(5) 0.0014(5) -0.0024(5)
C3 0.0236(7) 0.0202(7) 0.0198(7) 0.0013(5) 0.0040(5) -0.0013(6)
C4 0.0250(7) 0.0197(7) 0.0223(7) -0.0034(5) 0.0051(6) 0.0013(6)
C5 0.0238(7) 0.0143(7) 0.0257(7) -0.0012(5) 0.0021(6) 0.0016(5)
C6 0.0181(6) 0.0139(6) 0.0212(7) 0.0004(5) 0.0013(5) -0.0015(5)
C7 0.0225(7) 0.0150(6) 0.0191(7) 0.0019(5) 0.0025(5) -0.0005(5)
C8 0.0233(7) 0.0164(7) 0.0222(7) 0.0023(5) 0.0041(5) -0.0010(5)
C9 0.0273(8) 0.0156(7) 0.0310(8) 0.0038(6) 0.0043(6) -0.0024(6)
C10 0.0293(8) 0.0167(7) 0.0328(8) 0.0057(6) 0.0036(6) 0.0028(6)
C11 0.0212(7) 0.0214(7) 0.0320(8) 0.0063(6) 0.0016(6) 0.0007(6)
C12 0.0235(7) 0.0172(7) 0.0215(7) 0.0030(5) 0.0023(5) -0.0015(5)
C13 0.0211(7) 0.0162(7) 0.0314(8) 0.0002(6) 0.0047(6) -0.0018(5)
C14 0.0254(8) 0.0192(7) 0.0360(9) -0.0001(6) 0.0009(6) -0.0032(6)
C15 0.0312(9) 0.0382(10) 0.0395(10) -0.0046(8) 0.0132(7) -0.0068(7)
C16 0.0299(9) 0.0189(8) 0.0547(11) 0.0090(7) 0.0019(8) 0.0050(6)
C17 0.0712(16) 0.0358(11) 0.0670(15) -0.0056(10) 0.0054(12) 0.0267(11)
C18 0.0683(15) 0.0364(11) 0.0647(15) 0.0257(10) 0.0104(12) 0.0192(10)
C19 0.0209(7) 0.0184(7) 0.0266(7) 0.0048(6) -0.0008(6) -0.0024(5)
C20 0.0239(8) 0.0278(8) 0.0332(8) 0.0018(6) 0.0034(6) -0.0053(6)
C21 0.0333(9) 0.0299(9) 0.0317(9) -0.0032(7) 0.0006(7) -0.0049(7)
C22 0.0232(7) 0.0115(6) 0.0210(7) -0.0002(5) 0.0024(5) 0.0002(5)
C23 0.0237(7) 0.0129(6) 0.0235(7) 0.0004(5) 0.0014(6) -0.0010(5)
C24 0.0226(7) 0.0187(7) 0.0269(8) 0.0036(6) 0.0036(6) -0.0024(5)
C25 0.0270(8) 0.0172(7) 0.0251(7) 0.0041(6) 0.0045(6) 0.0007(6)
C26 0.0230(7) 0.0176(7) 0.0257(7) 0.0039(6) -0.0002(6) 0.0014(5)
C27 0.0227(7) 0.0137(6) 0.0249(7) 0.0007(5) 0.0034(6) 0.0010(5)
C28 0.0225(7) 0.0193(7) 0.0260(7) 0.0058(6) 0.0001(6) -0.0042(5)
C29 0.0228(8) 0.0262(8) 0.0353(9) 0.0017(7) -0.0009(6) -0.0011(6)
C30 0.0286(8) 0.0310(9) 0.0265(8) 0.0006(6) 0.0024(6) -0.0088(7)
C31 0.0280(8) 0.0294(8) 0.0280(8) 0.0094(6) 0.0055(6) 0.0001(6)
C32 0.0347(9) 0.0335(9) 0.0252(8) 0.0072(7) 0.0047(7) 0.0024(7)
C33 0.0417(10) 0.0322(9) 0.0406(10) 0.0155(8) 0.0005(8) -0.0095(8)
C34 0.0220(7) 0.0227(7) 0.0284(8) 0.0082(6) 0.0026(6) 0.0011(6)
C35 0.0271(8) 0.0400(10) 0.0361(9) 0.0127(8) -0.0038(7) -0.0080(7)
C36 0.0307(9) 0.0322(9) 0.0417(10) 0.0109(7) 0.0116(7) 0.0121(7)
C38 0.0202(7) 0.0164(7) 0.0280(7) -0.0041(6) 0.0056(6) 0.0002(5)
C39 0.0255(8) 0.0238(8) 0.0380(9) -0.0129(7) 0.0066(7) -0.0020(6)
C40 0.0288(8) 0.0365(9) 0.0298(8) -0.0142(7) 0.0075(7) -0.0008(7)
C41 0.0302(8) 0.0423(10) 0.0225(8) -0.0053(7) 0.0044(6) 0.0013(7)
C42 0.0276(8) 0.0261(8) 0.0202(7) 0.0008(6) 0.0053(6) 0.0045(6)
C43 0.0331(9) 0.0160(7) 0.0407(9) -0.0008(6) 0.0122(7) -0.0004(6)
C44 0.0213(7) 0.0243(8) 0.0325(8) -0.0037(6) 0.0025(6) 0.0038(6)
C45 0.0437(10) 0.0400(10) 0.0261(8) 0.0086(7) 0.0081(7) 0.0152(8)
C46 0.0376(9) 0.0252(8) 0.0287(8) 0.0007(6) 0.0125(7) -0.0055(7)
N2 0.0190(6) 0.0167(6) 0.0175(9) -0.0047(6) 0.0046(5) -0.0002(5)
C47 0.0202(8) 0.0230(12) 0.0196(12) -0.0014(8) 0.0014(8) -0.0004(7)
C48 0.0202(8) 0.0253(12) 0.0310(12) -0.0111(8) 0.0006(8) -0.0029(9)
C49 0.0220(8) 0.0190(13) 0.0351(13) -0.0027(9) 0.0058(8) -0.0021(8)
C50 0.0208(8) 0.0209(7) 0.0275(8) -0.0047(6) 0.0084(6) 0.0009(6)
C51 0.0192(8) 0.0126(12) 0.0254(7) -0.0027(7) 0.0039(6) 0.0023(8)
N3 0.0168(8) 0.0300(12) 0.0541(15) -0.0190(9) 0.0072(9) -0.0044(9)
C52 0.0229(11) 0.0585(18) 0.090(2) -0.0430(16) 0.0075(13) -0.0096(12)
C53 0.0212(10) 0.032(2) 0.052(2) -0.0109(14) 0.0084(15) -0.0006(13)
N2B 0.0190(6) 0.0167(6) 0.0175(9) -0.0047(6) 0.0046(5) -0.0002(5)
C47B 0.0202(8) 0.0230(12) 0.0196(12) -0.0014(8) 0.0014(8) -0.0004(7)
C48B 0.0202(8) 0.0253(12) 0.0310(12) -0.0111(8) 0.0006(8) -0.0029(9)
C49B 0.0220(8) 0.0190(13) 0.0351(13) -0.0027(9) 0.0058(8) -0.0021(8)
C50B 0.0208(8) 0.0209(7) 0.0275(8) -0.0047(6) 0.0084(6) 0.0009(6)
C51B 0.0192(8) 0.0126(12) 0.0254(7) -0.0027(7) 0.0039(6) 0.0023(8)
N3B 0.0168(8) 0.0300(12) 0.0541(15) -0.0190(9) 0.0072(9) -0.0044(9)
C52B 0.0229(11) 0.0585(18) 0.090(2) -0.0430(16) 0.0075(13) -0.0096(12)
C53B 0.0212(10) 0.032(2) 0.052(2) -0.0109(14) 0.0084(15) -0.0006(13)
C61 0.0448(10) 0.0315(9) 0.0335(9) -0.0071(7) 0.0125(8) -0.0065(8)
C62 0.0378(9) 0.0287(9) 0.0318(9) -0.0068(7) 0.0082(7) -0.0100(7)
C63 0.0326(8) 0.0216(8) 0.0258(8) -0.0036(6) 0.0008(6) -0.0050(6)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 B1 1.8092(17) . ?
P1 C1 1.8509(14) . ?
N1 B1 1.4837(19) . ?
N1 C38 1.4910(19) . ?
N1 C42 1.4927(19) . ?
B1 N2B 1.548(5) . ?
B1 N2 1.593(2) . ?
C1 C2 1.4190(19) . ?
C1 C6 1.4252(19) . ?
C2 C3 1.398(2) . ?
C2 C7 1.5086(19) . ?
C3 C4 1.393(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.397(2) . ?
C5 H5 0.9500 . ?
C6 C22 1.5104(19) . ?
C7 C8 1.409(2) . ?
C7 C12 1.411(2) . ?
C8 C9 1.401(2) . ?
C8 C13 1.525(2) . ?
C9 C10 1.393(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.395(2) . ?
C10 C16 1.524(2) . ?
C11 C12 1.394(2) . ?
C11 H11 0.9500 . ?
C12 C19 1.523(2) . ?
C13 C15 1.535(2) . ?
C13 C14 1.535(2) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.514(3) . ?
C16 C18 1.519(3) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.533(2) . ?
C19 C21 1.536(2) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.405(2) . ?
C22 C23 1.420(2) . ?
C23 C24 1.388(2) . ?
C23 C28 1.528(2) . ?
C24 C25 1.399(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(2) . ?
C25 C31 1.524(2) . ?
C26 C27 1.405(2) . ?
C26 H26 0.9500 . ?
C27 C34 1.527(2) . ?
C28 C29 1.531(2) . ?
C28 C30 1.534(2) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.527(2) . ?
C31 C33 1.535(2) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.533(2) . ?
C34 C35 1.535(2) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 C43 1.532(2) . ?
C38 C39 1.540(2) . ?
C38 C44 1.547(2) . ?
C39 C40 1.522(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.521(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.541(2) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C45 1.539(2) . ?
C42 C46 1.544(2) . ?
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 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
N2 C47 1.3900 . ?
N2 C51 1.3900 . ?
C47 C48 1.3900 . ?
C47 H47 0.9500 . ?
C48 C49 1.3900 . ?
C48 H48 0.9500 . ?
C49 N3 1.383(2) . ?
C49 C50 1.3900 . ?
C50 C51 1.3900 . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
N3 C53 1.455(3) . ?
N3 C52 1.460(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
N2B C47B 1.3900 . ?
N2B C51B 1.3900 . ?
C47B C48B 1.3900 . ?
C47B H47B 0.9500 . ?
C48B C49B 1.3900 . ?
C48B H48B 0.9500 . ?
C49B C50B 1.3900 . ?
C49B N3B 1.433(9) . ?
C50B C51B 1.3900 . ?
C50B H50B 0.9500 . ?
C51B H51B 0.9500 . ?
N3B C53B 1.465(7) . ?
N3B C52B 1.468(7) . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C53B H53D 0.9800 . ?
C53B H53E 0.9800 . ?
C53B H53F 0.9800 . ?
C61 C62 1.523(2) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.525(2) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C63 1.522(3) 3_755 ?
C63 H63A 0.9900 . ?
C63 H63B 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
B1 P1 C1 114.36(7) . . ?
B1 N1 C38 117.98(12) . . ?
B1 N1 C42 117.84(12) . . ?
C38 N1 C42 119.16(11) . . ?
N1 B1 N2B 107.8(4) . . ?
N1 B1 N2 113.09(14) . . ?
N2B B1 N2 5.9(4) . . ?
N1 B1 P1 119.48(11) . . ?
N2B B1 P1 132.7(4) . . ?
N2 B1 P1 127.41(13) . . ?
C2 C1 C6 118.28(12) . . ?
C2 C1 P1 120.39(10) . . ?
C6 C1 P1 120.41(10) . . ?
C3 C2 C1 120.18(13) . . ?
C3 C2 C7 119.29(13) . . ?
C1 C2 C7 120.35(12) . . ?
C4 C3 C2 120.85(13) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 119.40(13) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 121.44(13) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 119.69(13) . . ?
C5 C6 C22 119.94(12) . . ?
C1 C6 C22 120.35(12) . . ?
C8 C7 C12 119.37(13) . . ?
C8 C7 C2 122.02(13) . . ?
C12 C7 C2 118.60(12) . . ?
C9 C8 C7 119.25(14) . . ?
C9 C8 C13 118.89(13) . . ?
C7 C8 C13 121.86(13) . . ?
C10 C9 C8 122.05(14) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C9 C10 C11 117.77(14) . . ?
C9 C10 C16 121.62(14) . . ?
C11 C10 C16 120.60(14) . . ?
C12 C11 C10 122.12(14) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C11 C12 C7 119.39(13) . . ?
C11 C12 C19 119.14(13) . . ?
C7 C12 C19 121.45(13) . . ?
C8 C13 C15 110.87(13) . . ?
C8 C13 C14 112.13(13) . . ?
C15 C13 C14 110.44(13) . . ?
C8 C13 H13 107.7 . . ?
C15 C13 H13 107.7 . . ?
C14 C13 H13 107.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C18 111.06(18) . . ?
C17 C16 C10 111.69(15) . . ?
C18 C16 C10 111.38(16) . . ?
C17 C16 H16 107.5 . . ?
C18 C16 H16 107.5 . . ?
C10 C16 H16 107.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C19 C20 113.13(13) . . ?
C12 C19 C21 109.96(13) . . ?
C20 C19 C21 111.26(13) . . ?
C12 C19 H19 107.4 . . ?
C20 C19 H19 107.4 . . ?
C21 C19 H19 107.4 . . ?
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 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 119.44(13) . . ?
C27 C22 C6 120.95(13) . . ?
C23 C22 C6 119.60(12) . . ?
C24 C23 C22 119.18(13) . . ?
C24 C23 C28 120.30(13) . . ?
C22 C23 C28 120.44(13) . . ?
C23 C24 C25 122.13(14) . . ?
C23 C24 H24 118.9 . . ?
C25 C24 H24 118.9 . . ?
C26 C25 C24 117.85(14) . . ?
C26 C25 C31 123.14(14) . . ?
C24 C25 C31 119.01(14) . . ?
C25 C26 C27 122.14(14) . . ?
C25 C26 H26 118.9 . . ?
C27 C26 H26 118.9 . . ?
C26 C27 C22 119.06(13) . . ?
C26 C27 C34 118.90(13) . . ?
C22 C27 C34 122.04(13) . . ?
C23 C28 C29 113.98(13) . . ?
C23 C28 C30 109.63(13) . . ?
C29 C28 C30 110.95(13) . . ?
C23 C28 H28 107.3 . . ?
C29 C28 H28 107.3 . . ?
C30 C28 H28 107.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C31 C32 113.81(13) . . ?
C25 C31 C33 110.43(14) . . ?
C32 C31 C33 110.63(14) . . ?
C25 C31 H31 107.2 . . ?
C32 C31 H31 107.2 . . ?
C33 C31 H31 107.2 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C27 C34 C36 110.44(13) . . ?
C27 C34 C35 113.05(13) . . ?
C36 C34 C35 109.76(14) . . ?
C27 C34 H34 107.8 . . ?
C36 C34 H34 107.8 . . ?
C35 C34 H34 107.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N1 C38 C43 109.18(12) . . ?
N1 C38 C39 108.77(13) . . ?
C43 C38 C39 108.28(13) . . ?
N1 C38 C44 114.31(12) . . ?
C43 C38 C44 106.12(13) . . ?
C39 C38 C44 110.01(12) . . ?
C40 C39 C38 112.78(13) . . ?
C40 C39 H39A 109.0 . . ?
C38 C39 H39A 109.0 . . ?
C40 C39 H39B 109.0 . . ?
C38 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
C41 C40 C39 109.00(13) . . ?
C41 C40 H40A 109.9 . . ?
C39 C40 H40A 109.9 . . ?
C41 C40 H40B 109.9 . . ?
C39 C40 H40B 109.9 . . ?
H40A C40 H40B 108.3 . . ?
C40 C41 C42 113.30(13) . . ?
C40 C41 H41A 108.9 . . ?
C42 C41 H41A 108.9 . . ?
C40 C41 H41B 108.9 . . ?
C42 C41 H41B 108.9 . . ?
H41A C41 H41B 107.7 . . ?
N1 C42 C45 108.06(12) . . ?
N1 C42 C41 109.27(13) . . ?
C45 C42 C41 107.49(14) . . ?
N1 C42 C46 114.27(13) . . ?
C45 C42 C46 107.37(14) . . ?
C41 C42 C46 110.14(13) . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C38 C44 H44A 109.5 . . ?
C38 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C38 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 H46A 109.5 . . ?
C42 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C42 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C47 N2 C51 120.0 . . ?
C47 N2 B1 117.59(16) . . ?
C51 N2 B1 122.40(16) . . ?
C48 C47 N2 120.0 . . ?
C48 C47 H47 120.0 . . ?
N2 C47 H47 120.0 . . ?
C47 C48 C49 120.0 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
N3 C49 C48 120.84(16) . . ?
N3 C49 C50 119.15(16) . . ?
C48 C49 C50 120.0 . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C51 N2 120.0 . . ?
C50 C51 H51 120.0 . . ?
N2 C51 H51 120.0 . . ?
C49 N3 C53 121.1(3) . . ?
C49 N3 C52 120.39(19) . . ?
C53 N3 C52 118.5(3) . . ?
C47B N2B C51B 120.0 . . ?
C47B N2B B1 123.8(6) . . ?
C51B N2B B1 116.0(6) . . ?
C48B C47B N2B 120.0 . . ?
C48B C47B H47B 120.0 . . ?
N2B C47B H47B 120.0 . . ?
C47B C48B C49B 120.0 . . ?
C47B C48B H48B 120.0 . . ?
C49B C48B H48B 120.0 . . ?
C50B C49B C48B 120.0 . . ?
C50B C49B N3B 122.2(6) . . ?
C48B C49B N3B 117.8(5) . . ?
C51B C50B C49B 120.0 . . ?
C51B C50B H50B 120.0 . . ?
C49B C50B H50B 120.0 . . ?
C50B C51B N2B 120.0 . . ?
C50B C51B H51B 120.0 . . ?
N2B C51B H51B 120.0 . . ?
C49B N3B C53B 121.5(10) . . ?
C49B N3B C52B 119.1(6) . . ?
C53B N3B C52B 119.4(10) . . ?
N3B C52B H52D 109.5 . . ?
N3B C52B H52E 109.5 . . ?
H52D C52B H52E 109.5 . . ?
N3B C52B H52F 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
N3B C53B H53D 109.5 . . ?
N3B C53B H53E 109.5 . . ?
H53D C53B H53E 109.5 . . ?
N3B C53B H53F 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C61 C62 C63 113.63(14) . . ?
C61 C62 H62A 108.8 . . ?
C63 C62 H62A 108.8 . . ?
C61 C62 H62B 108.8 . . ?
C63 C62 H62B 108.8 . . ?
H62A C62 H62B 107.7 . . ?
C63 C63 C62 113.58(17) 3_755 . ?
C63 C63 H63A 108.8 3_755 . ?
C62 C63 H63A 108.8 . . ?
C63 C63 H63B 108.8 3_755 . ?
C62 C63 H63B 108.8 . . ?
H63A C63 H63B 107.7 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.922
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.058

#===END

data_er13ffmi
_database_code_depnum_ccdc_archive 'CCDC 614373'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            5
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H77 As B N3, C6 H14'
_chemical_formula_sum            'C58 H91 As B N3'
_chemical_formula_weight         916.07

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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   12.7587(13)
_cell_length_b                   21.142(2)
_cell_length_c                   20.465(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.813(2)
_cell_angle_gamma                90.00
_cell_volume                     5481.3(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    7233
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      23.88

_exptl_crystal_description       Plate
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1992
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8908
_exptl_absorpt_correction_T_max  0.9554
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2003)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            37429
_diffrn_reflns_av_R_equivalents  0.0904
_diffrn_reflns_av_sigmaI/netI    0.0790
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         25.25
_reflns_number_total             9934
_reflns_number_gt                7026
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Apex2 (2.0.2) (Bruker, 2005)'
_computing_cell_refinement       'SAINT (7.16b) (Bruker, 2004)'
_computing_data_reduction        'SAINT (7.16b) (Bruker, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXL 97'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0904P)^2^+13.5149P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9934
_refine_ls_number_parameters     588
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0755
_refine_ls_wR_factor_ref         0.2007
_refine_ls_wR_factor_gt          0.1875
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.45487(4) 0.14464(2) 0.21834(2) 0.01727(15) Uani 1 1 d . . .
N1 N 0.5040(3) 0.23999(19) 0.32122(19) 0.0186(9) Uani 1 1 d . . .
N2 N 0.6712(3) 0.20265(19) 0.27926(19) 0.0189(9) Uani 1 1 d . . .
N3 N 1.0003(3) 0.2049(2) 0.3171(2) 0.0303(11) Uani 1 1 d . . .
B1 B 0.5479(4) 0.1983(3) 0.2739(3) 0.0195(12) Uani 1 1 d . . .
C1 C 0.5256(4) 0.0994(2) 0.1507(2) 0.0176(10) Uani 1 1 d . . .
C2 C 0.5386(4) 0.1291(2) 0.0901(2) 0.0168(10) Uani 1 1 d . . .
C3 C 0.5782(4) 0.0944(2) 0.0402(2) 0.0198(10) Uani 1 1 d . . .
H3 H 0.5891 0.1151 0.0004 0.024 Uiso 1 1 calc R . .
C4 C 0.6013(4) 0.0319(2) 0.0472(2) 0.0212(11) Uani 1 1 d . . .
H4 H 0.6289 0.0092 0.0130 0.025 Uiso 1 1 calc R . .
C5 C 0.5841(4) 0.0016(2) 0.1050(2) 0.0211(11) Uani 1 1 d . . .
H5 H 0.5985 -0.0424 0.1096 0.025 Uiso 1 1 calc R . .
C6 C 0.5461(4) 0.0345(2) 0.1566(2) 0.0178(10) Uani 1 1 d . . .
C7 C 0.5026(4) 0.1955(2) 0.0743(2) 0.0201(11) Uani 1 1 d . . .
C8 C 0.5758(4) 0.2450(2) 0.0731(2) 0.0214(11) Uani 1 1 d . . .
C9 C 0.5408(4) 0.3050(3) 0.0531(3) 0.0282(12) Uani 1 1 d . . .
H9 H 0.5909 0.3381 0.0519 0.034 Uiso 1 1 calc R . .
C10 C 0.4338(4) 0.3181(3) 0.0348(3) 0.0287(12) Uani 1 1 d . . .
C11 C 0.3635(4) 0.2689(2) 0.0358(3) 0.0264(12) Uani 1 1 d . . .
H11 H 0.2907 0.2769 0.0230 0.032 Uiso 1 1 calc R . .
C12 C 0.3946(4) 0.2079(2) 0.0546(2) 0.0240(11) Uani 1 1 d . . .
C13 C 0.6933(4) 0.2340(3) 0.0928(3) 0.0267(12) Uani 1 1 d . . .
H13 H 0.7012 0.1925 0.1164 0.032 Uiso 1 1 calc R . .
C14 C 0.7421(5) 0.2846(3) 0.1400(3) 0.0351(14) Uani 1 1 d . . .
H14A H 0.7382 0.3258 0.1178 0.053 Uiso 1 1 calc R . .
H14B H 0.8162 0.2741 0.1541 0.053 Uiso 1 1 calc R . .
H14C H 0.7034 0.2866 0.1786 0.053 Uiso 1 1 calc R . .
C15 C 0.7534(5) 0.2293(3) 0.0326(3) 0.0374(14) Uani 1 1 d . . .
H15A H 0.7520 0.2704 0.0104 0.056 Uiso 1 1 calc R . .
H15B H 0.7198 0.1974 0.0022 0.056 Uiso 1 1 calc R . .
H15C H 0.8267 0.2170 0.0466 0.056 Uiso 1 1 calc R . .
C16 C 0.3964(5) 0.3842(3) 0.0155(3) 0.0324(13) Uani 1 1 d . . .
H16 H 0.3182 0.3821 0.0037 0.039 Uiso 1 1 calc R . .
C17 C 0.4173(5) 0.4296(3) 0.0731(3) 0.0384(15) Uani 1 1 d . . .
H17A H 0.4936 0.4333 0.0858 0.058 Uiso 1 1 calc R . .
H17B H 0.3838 0.4136 0.1104 0.058 Uiso 1 1 calc R . .
H17C H 0.3881 0.4713 0.0602 0.058 Uiso 1 1 calc R . .
C18 C 0.4433(6) 0.4074(3) -0.0452(3) 0.0436(16) Uani 1 1 d . . .
H18A H 0.4229 0.3786 -0.0820 0.065 Uiso 1 1 calc R . .
H18B H 0.5204 0.4085 -0.0360 0.065 Uiso 1 1 calc R . .
H18C H 0.4169 0.4499 -0.0567 0.065 Uiso 1 1 calc R . .
C19 C 0.3126(4) 0.1563(2) 0.0508(2) 0.0242(11) Uani 1 1 d . . .
H19 H 0.3459 0.1185 0.0742 0.029 Uiso 1 1 calc R . .
C20 C 0.2151(4) 0.1742(3) 0.0845(3) 0.0310(13) Uani 1 1 d . . .
H20A H 0.1782 0.2095 0.0608 0.047 Uiso 1 1 calc R . .
H20B H 0.2375 0.1867 0.1301 0.047 Uiso 1 1 calc R . .
H20C H 0.1676 0.1377 0.0839 0.047 Uiso 1 1 calc R . .
C21 C 0.2803(5) 0.1374(3) -0.0210(3) 0.0324(13) Uani 1 1 d . . .
H21A H 0.3429 0.1243 -0.0410 0.049 Uiso 1 1 calc R . .
H21B H 0.2471 0.1736 -0.0452 0.049 Uiso 1 1 calc R . .
H21C H 0.2300 0.1022 -0.0227 0.049 Uiso 1 1 calc R . .
C22 C 0.5243(4) -0.0046(2) 0.2146(2) 0.0189(10) Uani 1 1 d . . .
C23 C 0.4187(4) -0.0223(2) 0.2216(2) 0.0230(11) Uani 1 1 d . . .
C24 C 0.4000(4) -0.0653(3) 0.2706(3) 0.0343(14) Uani 1 1 d . . .
H24 H 0.3293 -0.0759 0.2762 0.041 Uiso 1 1 calc R . .
C25 C 0.4823(5) -0.0931(3) 0.3117(3) 0.0362(14) Uani 1 1 d . . .
C26 C 0.5843(4) -0.0740(3) 0.3045(3) 0.0344(14) Uani 1 1 d . . .
H26 H 0.6412 -0.0917 0.3328 0.041 Uiso 1 1 calc R . .
C27 C 0.6070(4) -0.0299(3) 0.2574(3) 0.0259(12) Uani 1 1 d . . .
C28 C 0.3265(4) -0.0018(3) 0.1730(2) 0.0242(11) Uani 1 1 d . . .
H28 H 0.3499 0.0356 0.1485 0.029 Uiso 1 1 calc R . .
C29 C 0.2302(4) 0.0183(3) 0.2053(3) 0.0298(13) Uani 1 1 d . . .
H29A H 0.2512 0.0497 0.2395 0.045 Uiso 1 1 calc R . .
H29B H 0.2002 -0.0187 0.2252 0.045 Uiso 1 1 calc R . .
H29C H 0.1773 0.0366 0.1721 0.045 Uiso 1 1 calc R . .
C30 C 0.2984(5) -0.0542(3) 0.1231(3) 0.0353(14) Uani 1 1 d . . .
H30A H 0.2721 -0.0909 0.1453 0.053 Uiso 1 1 calc R . .
H30B H 0.3613 -0.0662 0.1029 0.053 Uiso 1 1 calc R . .
H30C H 0.2436 -0.0391 0.0890 0.053 Uiso 1 1 calc R . .
C31 C 0.4614(5) -0.1452(3) 0.3600(3) 0.0373(14) Uani 1 1 d . . .
H31 H 0.5234 -0.1464 0.3947 0.045 Uiso 1 1 calc R . .
C32 C 0.3658(5) -0.1349(3) 0.3940(3) 0.0390(15) Uani 1 1 d . . .
H32A H 0.3025 -0.1388 0.3621 0.059 Uiso 1 1 calc R . .
H32B H 0.3685 -0.0925 0.4134 0.059 Uiso 1 1 calc R . .
H32C H 0.3637 -0.1666 0.4287 0.059 Uiso 1 1 calc R . .
C33 C 0.4551(5) -0.2097(3) 0.3260(3) 0.0430(16) Uani 1 1 d . . .
H33A H 0.3925 -0.2112 0.2933 0.065 Uiso 1 1 calc R . .
H33B H 0.4503 -0.2430 0.3588 0.065 Uiso 1 1 calc R . .
H33C H 0.5185 -0.2163 0.3041 0.065 Uiso 1 1 calc R . .
C34 C 0.7225(4) -0.0136(3) 0.2521(3) 0.0279(12) Uani 1 1 d . . .
H34 H 0.7237 0.0228 0.2210 0.033 Uiso 1 1 calc R . .
C35 C 0.7825(5) 0.0059(3) 0.3171(3) 0.0389(15) Uani 1 1 d . . .
H35A H 0.7917 -0.0308 0.3464 0.058 Uiso 1 1 calc R . .
H35B H 0.7428 0.0388 0.3374 0.058 Uiso 1 1 calc R . .
H35C H 0.8518 0.0225 0.3096 0.058 Uiso 1 1 calc R . .
C36 C 0.7781(4) -0.0699(3) 0.2231(3) 0.0386(15) Uani 1 1 d . . .
H36A H 0.7389 -0.0822 0.1810 0.058 Uiso 1 1 calc R . .
H36B H 0.7809 -0.1056 0.2537 0.058 Uiso 1 1 calc R . .
H36C H 0.8501 -0.0576 0.2162 0.058 Uiso 1 1 calc R . .
C38 C 0.4436(4) 0.2974(2) 0.2980(2) 0.0221(11) Uani 1 1 d . . .
C39 C 0.4574(4) 0.3480(3) 0.3517(3) 0.0287(12) Uani 1 1 d . . .
H39A H 0.5316 0.3627 0.3572 0.034 Uiso 1 1 calc R . .
H39B H 0.4119 0.3847 0.3378 0.034 Uiso 1 1 calc R . .
C40 C 0.4299(4) 0.3241(3) 0.4166(3) 0.0303(13) Uani 1 1 d . . .
H40A H 0.3541 0.3128 0.4126 0.036 Uiso 1 1 calc R . .
H40B H 0.4428 0.3577 0.4503 0.036 Uiso 1 1 calc R . .
C41 C 0.4962(4) 0.2667(3) 0.4377(3) 0.0306(13) Uani 1 1 d . . .
H41A H 0.4741 0.2502 0.4793 0.037 Uiso 1 1 calc R . .
H41B H 0.5710 0.2798 0.4468 0.037 Uiso 1 1 calc R . .
C42 C 0.4878(4) 0.2134(3) 0.3868(2) 0.0242(11) Uani 1 1 d . . .
C43 C 0.4903(5) 0.3238(3) 0.2372(3) 0.0297(13) Uani 1 1 d . . .
H43A H 0.4746 0.2946 0.2002 0.045 Uiso 1 1 calc R . .
H43B H 0.5669 0.3283 0.2474 0.045 Uiso 1 1 calc R . .
H43C H 0.4590 0.3652 0.2255 0.045 Uiso 1 1 calc R . .
C44 C 0.3251(4) 0.2863(3) 0.2751(3) 0.0253(12) Uani 1 1 d . . .
H44A H 0.2874 0.2798 0.3136 0.038 Uiso 1 1 calc R . .
H44B H 0.3170 0.2488 0.2468 0.038 Uiso 1 1 calc R . .
H44C H 0.2959 0.3233 0.2504 0.038 Uiso 1 1 calc R . .
C45 C 0.5755(5) 0.1653(3) 0.4079(3) 0.0330(14) Uani 1 1 d . . .
H45A H 0.6445 0.1848 0.4048 0.049 Uiso 1 1 calc R . .
H45B H 0.5670 0.1283 0.3789 0.049 Uiso 1 1 calc R . .
H45C H 0.5711 0.1521 0.4534 0.049 Uiso 1 1 calc R . .
C46 C 0.3832(4) 0.1785(3) 0.3872(3) 0.0270(12) Uani 1 1 d . . .
H46A H 0.3779 0.1450 0.3538 0.041 Uiso 1 1 calc R . .
H46B H 0.3247 0.2084 0.3772 0.041 Uiso 1 1 calc R . .
H46C H 0.3797 0.1598 0.4307 0.041 Uiso 1 1 calc R . .
C47 C 0.7223(4) 0.2482(3) 0.3165(3) 0.0269(12) Uani 1 1 d . . .
H47 H 0.6817 0.2796 0.3352 0.032 Uiso 1 1 calc R . .
C48 C 0.8303(4) 0.2515(3) 0.3287(3) 0.0273(12) Uani 1 1 d . . .
H48 H 0.8625 0.2848 0.3551 0.033 Uiso 1 1 calc R . .
C49 C 0.8943(4) 0.2054(3) 0.3022(3) 0.0244(12) Uani 1 1 d . . .
C50 C 0.8396(4) 0.1601(2) 0.2616(2) 0.0211(11) Uani 1 1 d . . .
H50 H 0.8780 0.1291 0.2406 0.025 Uiso 1 1 calc R . .
C51 C 0.7307(4) 0.1597(2) 0.2514(2) 0.0211(11) Uani 1 1 d . . .
H51 H 0.6962 0.1280 0.2238 0.025 Uiso 1 1 calc R . .
C52 C 1.0526(4) 0.2510(3) 0.3627(3) 0.0443(17) Uani 1 1 d . . .
H52A H 1.0189 0.2512 0.4033 0.066 Uiso 1 1 calc R . .
H52B H 1.0469 0.2931 0.3426 0.066 Uiso 1 1 calc R . .
H52C H 1.1272 0.2396 0.3729 0.066 Uiso 1 1 calc R . .
C53 C 1.0645(4) 0.1575(3) 0.2886(3) 0.0430(16) Uani 1 1 d . . .
H53A H 1.0487 0.1581 0.2405 0.065 Uiso 1 1 calc R . .
H53B H 1.0486 0.1155 0.3052 0.065 Uiso 1 1 calc R . .
H53C H 1.1395 0.1670 0.3008 0.065 Uiso 1 1 calc R . .
C61 C 0.9008(5) 0.0695(3) 0.1174(3) 0.0415(15) Uani 1 1 d . . .
H61A H 0.9373 0.1099 0.1134 0.062 Uiso 1 1 calc R . .
H61B H 0.9392 0.0443 0.1525 0.062 Uiso 1 1 calc R . .
H61C H 0.8290 0.0776 0.1278 0.062 Uiso 1 1 calc R . .
C62 C 0.8959(4) 0.0343(3) 0.0538(3) 0.0327(13) Uani 1 1 d . . .
H62A H 0.8563 0.0603 0.0190 0.039 Uiso 1 1 calc R . .
H62B H 0.8554 -0.0051 0.0578 0.039 Uiso 1 1 calc R . .
C63 C 1.0017(4) 0.0174(3) 0.0320(3) 0.0282(12) Uani 1 1 d . . .
H63A H 1.0424 0.0569 0.0287 0.034 Uiso 1 1 calc R . .
H63B H 1.0408 -0.0089 0.0668 0.034 Uiso 1 1 calc R . .
C71 C 0.2715(6) 0.0589(3) 0.5102(4) 0.0540(19) Uani 1 1 d . . .
H71A H 0.2972 0.0998 0.5281 0.081 Uiso 1 1 calc R . .
H71B H 0.2087 0.0465 0.5304 0.081 Uiso 1 1 calc R . .
H71C H 0.2533 0.0625 0.4625 0.081 Uiso 1 1 calc R . .
C72 C 0.3570(5) 0.0094(3) 0.5251(3) 0.0484(17) Uani 1 1 d . . .
H72A H 0.3283 -0.0325 0.5108 0.058 Uiso 1 1 calc R . .
H72B H 0.3777 0.0076 0.5732 0.058 Uiso 1 1 calc R . .
C73 C 0.4549(5) 0.0228(3) 0.4910(3) 0.0466(16) Uani 1 1 d . . .
H73A H 0.4349 0.0213 0.4428 0.056 Uiso 1 1 calc R . .
H73B H 0.4798 0.0663 0.5024 0.056 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
As1 0.0124(2) 0.0215(3) 0.0180(2) -0.0032(2) 0.00234(17) 0.0002(2)
N1 0.015(2) 0.022(2) 0.018(2) -0.0033(17) 0.0018(16) -0.0010(17)
N2 0.015(2) 0.025(2) 0.017(2) -0.0051(17) 0.0033(16) -0.0010(17)
N3 0.014(2) 0.044(3) 0.033(3) -0.006(2) 0.0032(19) 0.000(2)
B1 0.016(3) 0.025(3) 0.018(3) 0.004(2) 0.002(2) 0.005(2)
C1 0.012(2) 0.020(3) 0.020(2) -0.001(2) 0.0018(19) 0.001(2)
C2 0.011(2) 0.019(3) 0.020(2) -0.0011(19) 0.0005(19) -0.0008(19)
C3 0.016(2) 0.024(3) 0.020(2) -0.002(2) 0.0021(19) -0.002(2)
C4 0.014(2) 0.027(3) 0.023(3) -0.005(2) 0.005(2) 0.003(2)
C5 0.016(3) 0.020(3) 0.026(3) -0.003(2) 0.001(2) 0.002(2)
C6 0.011(2) 0.021(3) 0.021(3) 0.000(2) 0.0013(19) -0.002(2)
C7 0.024(3) 0.020(3) 0.017(2) 0.000(2) 0.008(2) -0.001(2)
C8 0.022(3) 0.026(3) 0.016(2) 0.001(2) 0.004(2) 0.003(2)
C9 0.035(3) 0.024(3) 0.027(3) 0.000(2) 0.009(2) -0.008(2)
C10 0.027(3) 0.029(3) 0.031(3) 0.005(2) 0.003(2) 0.005(2)
C11 0.024(3) 0.028(3) 0.028(3) 0.004(2) 0.004(2) 0.002(2)
C12 0.028(3) 0.024(3) 0.021(3) 0.001(2) 0.004(2) 0.007(2)
C13 0.025(3) 0.029(3) 0.026(3) 0.003(2) 0.005(2) -0.006(2)
C14 0.039(3) 0.034(3) 0.032(3) 0.006(3) 0.000(3) -0.008(3)
C15 0.026(3) 0.048(4) 0.040(3) -0.002(3) 0.012(3) -0.008(3)
C16 0.035(3) 0.023(3) 0.039(3) 0.003(2) 0.003(3) 0.003(3)
C17 0.042(4) 0.025(3) 0.047(4) 0.001(3) 0.001(3) 0.008(3)
C18 0.061(4) 0.030(3) 0.039(4) 0.013(3) 0.003(3) 0.007(3)
C19 0.022(3) 0.023(3) 0.027(3) 0.003(2) -0.001(2) 0.006(2)
C20 0.025(3) 0.036(3) 0.031(3) -0.002(3) 0.000(2) -0.004(3)
C21 0.032(3) 0.031(3) 0.035(3) -0.005(3) 0.005(2) 0.003(3)
C22 0.017(2) 0.018(3) 0.022(3) 0.000(2) 0.004(2) 0.002(2)
C23 0.014(2) 0.027(3) 0.028(3) 0.004(2) 0.002(2) 0.002(2)
C24 0.015(3) 0.050(4) 0.038(3) 0.018(3) 0.003(2) -0.003(3)
C25 0.029(3) 0.049(4) 0.031(3) 0.009(3) 0.004(2) -0.002(3)
C26 0.021(3) 0.045(4) 0.036(3) 0.016(3) 0.000(2) 0.003(3)
C27 0.015(3) 0.031(3) 0.032(3) 0.010(2) 0.003(2) 0.001(2)
C28 0.017(3) 0.028(3) 0.027(3) 0.005(2) 0.001(2) -0.006(2)
C29 0.016(3) 0.034(3) 0.038(3) 0.004(3) -0.003(2) 0.002(2)
C30 0.028(3) 0.051(4) 0.026(3) -0.001(3) 0.002(2) -0.006(3)
C31 0.028(3) 0.041(3) 0.041(3) 0.004(3) -0.005(3) -0.002(3)
C32 0.045(4) 0.048(4) 0.024(3) 0.004(3) 0.004(3) -0.018(3)
C33 0.032(3) 0.047(4) 0.050(4) 0.006(3) 0.000(3) -0.005(3)
C34 0.016(3) 0.031(3) 0.036(3) 0.013(2) 0.002(2) 0.003(2)
C35 0.024(3) 0.051(4) 0.042(3) 0.017(3) 0.001(3) -0.004(3)
C36 0.018(3) 0.037(3) 0.061(4) 0.014(3) 0.004(3) 0.006(3)
C38 0.015(3) 0.023(3) 0.029(3) 0.000(2) 0.004(2) 0.001(2)
C39 0.027(3) 0.023(3) 0.038(3) -0.008(2) 0.010(2) -0.004(2)
C40 0.027(3) 0.034(3) 0.031(3) -0.016(2) 0.008(2) -0.002(2)
C41 0.022(3) 0.044(4) 0.025(3) -0.010(3) 0.003(2) 0.000(3)
C42 0.020(3) 0.033(3) 0.021(3) 0.000(2) 0.004(2) 0.004(2)
C43 0.032(3) 0.022(3) 0.037(3) 0.004(2) 0.015(2) 0.003(2)
C44 0.015(3) 0.028(3) 0.032(3) -0.001(2) -0.001(2) 0.007(2)
C45 0.033(3) 0.045(4) 0.020(3) 0.005(2) 0.000(2) 0.011(3)
C46 0.026(3) 0.031(3) 0.025(3) 0.003(2) 0.007(2) -0.004(2)
C47 0.022(3) 0.030(3) 0.030(3) -0.012(2) 0.005(2) -0.003(2)
C48 0.016(3) 0.035(3) 0.030(3) -0.009(2) 0.001(2) -0.007(2)
C49 0.017(3) 0.032(3) 0.025(3) 0.005(2) 0.004(2) -0.002(2)
C50 0.015(2) 0.024(3) 0.024(3) -0.003(2) 0.003(2) 0.001(2)
C51 0.019(3) 0.023(3) 0.022(2) -0.001(2) 0.004(2) -0.002(2)
C52 0.016(3) 0.066(5) 0.051(4) -0.017(3) 0.003(3) -0.011(3)
C53 0.016(3) 0.057(4) 0.056(4) -0.008(3) 0.001(3) 0.003(3)
C61 0.037(4) 0.054(4) 0.035(3) -0.013(3) 0.010(3) 0.001(3)
C62 0.026(3) 0.042(4) 0.031(3) -0.010(3) 0.005(2) -0.007(3)
C63 0.021(3) 0.035(3) 0.029(3) 0.000(2) 0.002(2) -0.005(2)
C71 0.047(4) 0.056(5) 0.059(5) -0.001(4) 0.007(4) 0.009(3)
C72 0.044(4) 0.049(4) 0.052(4) -0.003(3) 0.007(3) -0.001(3)
C73 0.037(4) 0.049(4) 0.053(4) -0.001(3) 0.002(3) -0.003(3)

_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
As1 B1 1.914(6) . ?
As1 C1 1.987(5) . ?
N1 B1 1.469(7) . ?
N1 C38 1.486(6) . ?
N1 C42 1.491(6) . ?
N2 C47 1.348(6) . ?
N2 C51 1.352(6) . ?
N2 B1 1.567(7) . ?
N3 C49 1.351(7) . ?
N3 C52 1.454(7) . ?
N3 C53 1.460(7) . ?
C1 C6 1.399(7) . ?
C1 C2 1.418(7) . ?
C2 C3 1.400(7) . ?
C2 C7 1.498(7) . ?
C3 C4 1.358(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(7) . ?
C5 H5 0.9500 . ?
C6 C22 1.500(7) . ?
C7 C8 1.405(7) . ?
C7 C12 1.413(7) . ?
C8 C9 1.391(7) . ?
C8 C13 1.524(7) . ?
C9 C10 1.399(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.375(8) . ?
C10 C16 1.515(8) . ?
C11 C12 1.389(7) . ?
C11 H11 0.9500 . ?
C12 C19 1.507(7) . ?
C13 C15 1.529(7) . ?
C13 C14 1.525(8) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.519(8) . ?
C16 C18 1.522(8) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C21 1.531(7) . ?
C19 C20 1.539(7) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.395(7) . ?
C22 C23 1.422(7) . ?
C23 C24 1.395(7) . ?
C23 C28 1.511(7) . ?
C24 C25 1.395(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(8) . ?
C25 C31 1.525(8) . ?
C26 C27 1.396(7) . ?
C26 H26 0.9500 . ?
C27 C34 1.529(7) . ?
C28 C30 1.519(8) . ?
C28 C29 1.524(7) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.489(8) . ?
C31 C33 1.529(9) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.512(8) . ?
C34 C36 1.540(8) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 C39 1.528(7) . ?
C38 C44 1.547(7) . ?
C38 C43 1.546(7) . ?
C39 C40 1.501(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.513(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.530(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C46 1.526(7) . ?
C42 C45 1.535(7) . ?
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 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.373(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.420(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.399(7) . ?
C50 C51 1.380(7) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C61 C62 1.493(8) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.514(7) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C63 1.499(10) 3_755 ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C71 C72 1.518(9) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.528(9) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C73 1.514(13) 3_656 ?
C73 H73A 0.9900 . ?
C73 H73B 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
B1 As1 C1 113.5(2) . . ?
B1 N1 C38 120.3(4) . . ?
B1 N1 C42 118.1(4) . . ?
C38 N1 C42 118.3(4) . . ?
C47 N2 C51 117.4(4) . . ?
C47 N2 B1 119.8(4) . . ?
C51 N2 B1 122.7(4) . . ?
C49 N3 C52 120.7(5) . . ?
C49 N3 C53 120.6(5) . . ?
C52 N3 C53 118.7(4) . . ?
N1 B1 N2 112.1(4) . . ?
N1 B1 As1 119.3(4) . . ?
N2 B1 As1 128.6(4) . . ?
C6 C1 C2 118.1(4) . . ?
C6 C1 As1 120.5(3) . . ?
C2 C1 As1 120.3(3) . . ?
C3 C2 C1 119.6(4) . . ?
C3 C2 C7 117.5(4) . . ?
C1 C2 C7 122.7(4) . . ?
C4 C3 C2 121.8(5) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 119.1(5) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 121.3(5) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 120.0(4) . . ?
C1 C6 C22 123.9(4) . . ?
C5 C6 C22 116.0(4) . . ?
C8 C7 C12 118.9(5) . . ?
C8 C7 C2 120.9(4) . . ?
C12 C7 C2 119.9(4) . . ?
C9 C8 C7 119.6(5) . . ?
C9 C8 C13 119.2(5) . . ?
C7 C8 C13 121.2(5) . . ?
C8 C9 C10 121.9(5) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 H9 119.1 . . ?
C11 C10 C9 117.6(5) . . ?
C11 C10 C16 121.1(5) . . ?
C9 C10 C16 121.3(5) . . ?
C10 C11 C12 122.7(5) . . ?
C10 C11 H11 118.6 . . ?
C12 C11 H11 118.6 . . ?
C11 C12 C7 119.2(5) . . ?
C11 C12 C19 118.9(5) . . ?
C7 C12 C19 121.8(4) . . ?
C8 C13 C15 111.6(4) . . ?
C8 C13 C14 112.1(5) . . ?
C15 C13 C14 110.5(5) . . ?
C8 C13 H13 107.5 . . ?
C15 C13 H13 107.5 . . ?
C14 C13 H13 107.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C16 C17 111.1(5) . . ?
C10 C16 C18 111.6(5) . . ?
C17 C16 C18 112.4(5) . . ?
C10 C16 H16 107.2 . . ?
C17 C16 H16 107.2 . . ?
C18 C16 H16 107.2 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C19 C21 110.2(4) . . ?
C12 C19 C20 113.1(4) . . ?
C21 C19 C20 110.7(4) . . ?
C12 C19 H19 107.6 . . ?
C21 C19 H19 107.6 . . ?
C20 C19 H19 107.6 . . ?
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 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 119.5(4) . . ?
C27 C22 C6 120.7(4) . . ?
C23 C22 C6 119.4(4) . . ?
C24 C23 C22 119.2(5) . . ?
C24 C23 C28 118.3(4) . . ?
C22 C23 C28 122.1(4) . . ?
C25 C24 C23 121.8(5) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C26 C25 C24 117.5(5) . . ?
C26 C25 C31 121.2(5) . . ?
C24 C25 C31 121.2(5) . . ?
C25 C26 C27 122.9(5) . . ?
C25 C26 H26 118.6 . . ?
C27 C26 H26 118.6 . . ?
C22 C27 C26 119.0(5) . . ?
C22 C27 C34 122.2(4) . . ?
C26 C27 C34 118.7(5) . . ?
C23 C28 C30 109.7(5) . . ?
C23 C28 C29 113.5(4) . . ?
C30 C28 C29 110.8(4) . . ?
C23 C28 H28 107.5 . . ?
C30 C28 H28 107.5 . . ?
C29 C28 H28 107.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C25 114.4(5) . . ?
C32 C31 C33 110.0(5) . . ?
C25 C31 C33 110.7(5) . . ?
C32 C31 H31 107.1 . . ?
C25 C31 H31 107.1 . . ?
C33 C31 H31 107.1 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C27 113.0(5) . . ?
C35 C34 C36 110.0(5) . . ?
C27 C34 C36 110.2(5) . . ?
C35 C34 H34 107.8 . . ?
C27 C34 H34 107.8 . . ?
C36 C34 H34 107.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N1 C38 C39 109.3(4) . . ?
N1 C38 C44 115.1(4) . . ?
C39 C38 C44 110.5(4) . . ?
N1 C38 C43 108.5(4) . . ?
C39 C38 C43 107.7(4) . . ?
C44 C38 C43 105.4(4) . . ?
C40 C39 C38 112.4(4) . . ?
C40 C39 H39A 109.1 . . ?
C38 C39 H39A 109.1 . . ?
C40 C39 H39B 109.1 . . ?
C38 C39 H39B 109.1 . . ?
H39A C39 H39B 107.9 . . ?
C39 C40 C41 109.9(4) . . ?
C39 C40 H40A 109.7 . . ?
C41 C40 H40A 109.7 . . ?
C39 C40 H40B 109.7 . . ?
C41 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
C40 C41 C42 113.9(4) . . ?
C40 C41 H41A 108.8 . . ?
C42 C41 H41A 108.8 . . ?
C40 C41 H41B 108.8 . . ?
C42 C41 H41B 108.8 . . ?
H41A C41 H41B 107.7 . . ?
N1 C42 C46 113.7(4) . . ?
N1 C42 C41 109.3(4) . . ?
C46 C42 C41 110.0(4) . . ?
N1 C42 C45 109.2(4) . . ?
C46 C42 C45 106.7(5) . . ?
C41 C42 C45 107.8(4) . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C38 C44 H44A 109.5 . . ?
C38 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C38 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 H46A 109.5 . . ?
C42 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C42 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N2 C47 C48 123.1(5) . . ?
N2 C47 H47 118.4 . . ?
C48 C47 H47 118.4 . . ?
C47 C48 C49 120.4(5) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
N3 C49 C50 123.0(5) . . ?
N3 C49 C48 121.6(5) . . ?
C50 C49 C48 115.3(5) . . ?
C51 C50 C49 121.0(5) . . ?
C51 C50 H50 119.5 . . ?
C49 C50 H50 119.5 . . ?
N2 C51 C50 122.6(5) . . ?
N2 C51 H51 118.7 . . ?
C50 C51 H51 118.7 . . ?
N3 C52 H52A 109.5 . . ?
N3 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N3 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N3 C53 H53A 109.5 . . ?
N3 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N3 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C61 C62 C63 115.3(5) . . ?
C61 C62 H62A 108.4 . . ?
C63 C62 H62A 108.4 . . ?
C61 C62 H62B 108.4 . . ?
C63 C62 H62B 108.4 . . ?
H62A C62 H62B 107.5 . . ?
C63 C63 C62 116.1(6) 3_755 . ?
C63 C63 H63A 108.3 3_755 . ?
C62 C63 H63A 108.3 . . ?
C63 C63 H63B 108.3 3_755 . ?
C62 C63 H63B 108.3 . . ?
H63A C63 H63B 107.4 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C71 C72 C73 112.7(6) . . ?
C71 C72 H72A 109.0 . . ?
C73 C72 H72A 109.0 . . ?
C71 C72 H72B 109.0 . . ?
C73 C72 H72B 109.0 . . ?
H72A C72 H72B 107.8 . . ?
C73 C73 C72 114.1(7) 3_656 . ?
C73 C73 H73A 108.7 3_656 . ?
C72 C73 H73A 108.7 . . ?
C73 C73 H73B 108.7 3_656 . ?
C72 C73 H73B 108.7 . . ?
H73A C73 H73B 107.6 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.099