# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2008

data_global

_journal_coden_Cambridge         182

loop_
_publ_author_name
'Holger Butenschon'
'Slawomir Frynas'
'K. Michal Pietrusiewicz'
'Nikolai Vinokurov'
'Michael Wiebcke'

_publ_contact_author_name        'Holger Butenschon'
_publ_contact_author_email       HOLGER.BUTENSCHOEN@MBOX.OCI.UNI-HANNOVER.DE

_publ_section_title              
;
Asymmetric 1,3-dipolar cyclo-addition with a P-stereogenic
dipolarophile: An efficient approach to novel P-stereogenic 1,2-diphosphine
systems
;

# Attachment '6.cif'

data_f
_database_code_depnum_ccdc_archive 'CCDC 695942'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H35 B2 N1 O1 P2'
_chemical_formula_weight         497.14
_chemical_absolute_configuration ad

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21

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

_cell_length_a                   16.370(6)
_cell_length_b                   11.336(7)
_cell_length_c                   17.169(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.33(4)
_cell_angle_gamma                90.00
_cell_volume                     2947(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    294
_cell_measurement_reflns_used    7998
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      24.45

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1056
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.9108
_exptl_absorpt_correction_T_max  0.9741

_diffrn_ambient_temperature      294
_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  'Stoe IPDS'
_diffrn_measurement_method       psi-scan
_diffrn_reflns_number            38592
_diffrn_reflns_av_R_equivalents  0.0977
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         25.06
_reflns_number_total             10351
_reflns_number_gt                5205
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Stoe IPDS software'
_computing_cell_refinement       'Stoe IPDS software'
_computing_data_reduction        'Stoe IPDS software'
_computing_structure_solution    'SHELXS-97 (sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0002P)^2^+0.0000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(5)
_refine_ls_number_reflns         10351
_refine_ls_number_parameters     633
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.0608
_refine_ls_wR_factor_gt          0.0537
_refine_ls_goodness_of_fit_ref   0.768
_refine_ls_restrained_S_all      0.768
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 1.02944(6) 0.36132(8) 0.28430(5) 0.0612(3) Uani 1 1 d . . .
P2 P 0.95079(6) 0.64732(9) 0.40086(5) 0.0650(3) Uani 1 1 d . . .
O1 O 0.87446(16) 0.35525(18) 0.30939(14) 0.0668(6) Uani 1 1 d . . .
N1 N 0.81440(18) 0.4130(2) 0.23282(15) 0.0544(7) Uani 1 1 d . . .
C3 C 0.8225(2) 0.5398(2) 0.25925(18) 0.0492(8) Uani 1 1 d . . .
H3 H 0.7935 0.5503 0.2993 0.049 Uiso 1 1 calc R . .
C4 C 0.9235(2) 0.5522(3) 0.30746(18) 0.0488(8) Uani 1 1 d . . .
H4 H 0.9505 0.5839 0.2698 0.049 Uiso 1 1 calc R . .
C5 C 0.9532(2) 0.4220(3) 0.33048(19) 0.0551(8) Uani 1 1 d . . .
H5 H 0.9837 0.4185 0.3918 0.055 Uiso 1 1 calc R . .
B1 B 1.1446(3) 0.4029(5) 0.3505(3) 0.115(2) Uani 1 1 d . . .
H1A H 1.1583 0.3764 0.4072 0.115 Uiso 1 1 calc R . .
H1B H 1.1508 0.4871 0.3501 0.115 Uiso 1 1 calc R . .
H1C H 1.1844 0.3667 0.3285 0.115 Uiso 1 1 calc R . .
C6 C 1.0121(3) 0.2064(3) 0.2826(3) 0.1036(15) Uani 1 1 d . . .
H6A H 1.0286 0.1780 0.3392 0.104 Uiso 1 1 calc R . .
H6B H 1.0475 0.1681 0.2565 0.104 Uiso 1 1 calc R . .
H6C H 0.9509 0.1894 0.2512 0.104 Uiso 1 1 calc R . .
C7 C 0.9968(3) 0.4076(3) 0.1771(2) 0.0671(10) Uani 1 1 d . . .
C8 C 1.0340(3) 0.5059(4) 0.1584(3) 0.0980(14) Uani 1 1 d . . .
H8 H 1.0752 0.5494 0.2014 0.098 Uiso 1 1 calc R . .
C9 C 1.0102(4) 0.5406(6) 0.0755(4) 0.157(3) Uani 1 1 d . . .
H9 H 1.0362 0.6077 0.0638 0.157 Uiso 1 1 calc R . .
C10 C 0.9514(7) 0.4813(9) 0.0117(5) 0.198(5) Uani 1 1 d . . .
H10 H 0.9345 0.5080 -0.0434 0.198 Uiso 1 1 calc R . .
C11 C 0.9172(5) 0.3825(7) 0.0293(4) 0.174(3) Uani 1 1 d . . .
H11 H 0.8795 0.3372 -0.0150 0.174 Uiso 1 1 calc R . .
C12 C 0.9360(3) 0.3450(4) 0.1108(3) 0.1108(15) Uani 1 1 d . . .
H12 H 0.9082 0.2787 0.1212 0.111 Uiso 1 1 calc R . .
B2 B 0.9223(4) 0.5783(4) 0.4868(3) 0.1048(18) Uani 1 1 d . . .
H2A H 0.9535 0.5050 0.5036 0.105 Uiso 1 1 calc R . .
H2B H 0.8599 0.5638 0.4665 0.105 Uiso 1 1 calc R . .
H2C H 0.9389 0.6307 0.5343 0.105 Uiso 1 1 calc R . .
C13 C 1.0673(3) 0.6779(4) 0.4368(2) 0.0951(13) Uani 1 1 d . . .
H13A H 1.1000 0.6072 0.4594 0.095 Uiso 1 1 calc R . .
H13B H 1.0827 0.7374 0.4798 0.095 Uiso 1 1 calc R . .
H13C H 1.0813 0.7053 0.3905 0.095 Uiso 1 1 calc R . .
C14 C 0.8979(2) 0.7847(3) 0.3611(2) 0.0639(9) Uani 1 1 d . . .
C15 C 0.8446(3) 0.8402(4) 0.3962(2) 0.0838(12) Uani 1 1 d . . .
H15 H 0.8344 0.8042 0.4403 0.084 Uiso 1 1 calc R . .
C16 C 0.8068(3) 0.9469(5) 0.3667(4) 0.1065(15) Uani 1 1 d . . .
H16 H 0.7730 0.9836 0.3926 0.106 Uiso 1 1 calc R . .
C17 C 0.8174(4) 1.0009(4) 0.3004(4) 0.122(2) Uani 1 1 d . . .
H17 H 0.7901 1.0727 0.2804 0.122 Uiso 1 1 calc R . .
C18 C 0.8691(4) 0.9479(4) 0.2633(3) 0.1072(15) Uani 1 1 d . . .
H18 H 0.8775 0.9836 0.2181 0.107 Uiso 1 1 calc R . .
C19 C 0.9082(3) 0.8409(3) 0.2940(2) 0.0794(11) Uani 1 1 d . . .
H19 H 0.9429 0.8053 0.2686 0.079 Uiso 1 1 calc R . .
C20 C 0.7780(2) 0.6185(2) 0.18461(19) 0.0490(8) Uani 1 1 d . . .
C21 C 0.7053(3) 0.6836(3) 0.1767(2) 0.0741(11) Uani 1 1 d . . .
H21 H 0.6845 0.6831 0.2202 0.074 Uiso 1 1 calc R . .
C22 C 0.6622(3) 0.7497(3) 0.1062(3) 0.1042(15) Uani 1 1 d . . .
H22 H 0.6130 0.7941 0.1025 0.104 Uiso 1 1 calc R . .
C23 C 0.6908(4) 0.7510(4) 0.0419(3) 0.1048(16) Uani 1 1 d . . .
H23 H 0.6610 0.7953 -0.0061 0.105 Uiso 1 1 calc R . .
C24 C 0.7618(4) 0.6882(4) 0.0478(3) 0.0961(14) Uani 1 1 d . . .
H24 H 0.7823 0.6898 0.0041 0.096 Uiso 1 1 calc R . .
C25 C 0.8048(3) 0.6211(3) 0.1183(2) 0.0720(11) Uani 1 1 d . . .
H25 H 0.8534 0.5763 0.1210 0.062(10) Uiso 1 1 calc R . .
C26 C 0.7266(2) 0.3669(3) 0.2145(2) 0.0588(9) Uani 1 1 d . . .
C27 C 0.7013(3) 0.3214(3) 0.2755(2) 0.0703(11) Uani 1 1 d . . .
H27 H 0.7412 0.3155 0.3310 0.070 Uiso 1 1 calc R . .
C28 C 0.6139(4) 0.2839(3) 0.2527(3) 0.0912(14) Uani 1 1 d . . .
H28 H 0.5958 0.2506 0.2930 0.091 Uiso 1 1 calc R . .
C29 C 0.5559(3) 0.2955(4) 0.1732(4) 0.1036(16) Uani 1 1 d . . .
H29 H 0.4974 0.2733 0.1597 0.104 Uiso 1 1 calc R . .
C30 C 0.5810(3) 0.3393(4) 0.1114(3) 0.1023(14) Uani 1 1 d . . .
H30 H 0.5406 0.3463 0.0563 0.102 Uiso 1 1 calc R . .
C31 C 0.6679(3) 0.3728(4) 0.1329(3) 0.0887(12) Uani 1 1 d . . .
H31 H 0.6868 0.3998 0.0914 0.089 Uiso 1 1 calc R . .
P2' P 0.76662(6) 0.43190(7) 0.70033(5) 0.0591(3) Uani 1 1 d . . .
P1' P 0.60671(6) 0.14237(8) 0.57293(5) 0.0653(3) Uani 1 1 d . . .
O1' O 0.71000(15) 0.13211(18) 0.74244(13) 0.0646(6) Uani 1 1 d . . .
N1' N 0.65199(18) 0.18487(19) 0.77965(16) 0.0559(7) Uani 1 1 d . . .
C3' C 0.6724(2) 0.3131(2) 0.78053(17) 0.0470(8) Uani 1 1 d . . .
H3' H 0.7306 0.3280 0.8245 0.047 Uiso 1 1 calc R . .
C4' C 0.6782(2) 0.3297(2) 0.69383(16) 0.0480(8) Uani 1 1 d . . .
H4' H 0.6218 0.3596 0.6536 0.048 Uiso 1 1 calc R . .
C5' C 0.6933(2) 0.2017(3) 0.66920(19) 0.0541(9) Uani 1 1 d . . .
H5' H 0.7482 0.2030 0.6588 0.054 Uiso 1 1 calc R . .
B2' B 0.8806(3) 0.3710(4) 0.7684(3) 0.0854(14) Uani 1 1 d . . .
H2D H 0.8906 0.2984 0.7446 0.085 Uiso 1 1 calc R . .
H2E H 0.8832 0.3569 0.8244 0.085 Uiso 1 1 calc R . .
H2F H 0.9252 0.4272 0.7703 0.085 Uiso 1 1 calc R . .
C13' C 0.7571(3) 0.4576(3) 0.5952(2) 0.0835(12) Uani 1 1 d . . .
H13D H 0.7720 0.3869 0.5728 0.084 Uiso 1 1 calc R . .
H13E H 0.7967 0.5198 0.5946 0.084 Uiso 1 1 calc R . .
H13F H 0.6976 0.4800 0.5615 0.084 Uiso 1 1 calc R . .
C14' C 0.7387(3) 0.5678(3) 0.7364(2) 0.0571(9) Uani 1 1 d . . .
C15' C 0.8004(3) 0.6303(4) 0.8032(2) 0.0745(10) Uani 1 1 d . . .
H15' H 0.8570 0.5996 0.8299 0.075 Uiso 1 1 calc R . .
C16' C 0.7793(4) 0.7370(4) 0.8307(3) 0.0936(15) Uani 1 1 d . . .
H16' H 0.8216 0.7772 0.8750 0.094 Uiso 1 1 calc R . .
C17' C 0.6973(5) 0.7825(4) 0.7931(3) 0.0975(15) Uani 1 1 d . . .
H17' H 0.6832 0.8536 0.8119 0.098 Uiso 1 1 calc R . .
C18' C 0.6354(3) 0.7248(3) 0.7280(3) 0.0881(13) Uani 1 1 d . . .
H18' H 0.5792 0.7570 0.7023 0.088 Uiso 1 1 calc R . .
C19' C 0.6550(3) 0.6191(3) 0.6997(2) 0.0749(11) Uani 1 1 d . . .
H19' H 0.6116 0.5809 0.6551 0.075 Uiso 1 1 calc R . .
C6' C 0.6356(3) -0.0075(3) 0.5702(3) 0.1131(16) Uani 1 1 d . . .
H6D H 0.6910 -0.0124 0.5631 0.113 Uiso 1 1 calc R . .
H6E H 0.5906 -0.0463 0.5239 0.113 Uiso 1 1 calc R . .
H6F H 0.6409 -0.0452 0.6219 0.113 Uiso 1 1 calc R . .
B1' B 0.6025(4) 0.2237(5) 0.4755(3) 0.120(2) Uani 1 1 d . . .
H1D H 0.5867 0.3046 0.4788 0.120 Uiso 1 1 calc R . .
H1E H 0.5593 0.1876 0.4266 0.120 Uiso 1 1 calc R . .
H1F H 0.6594 0.2203 0.4715 0.120 Uiso 1 1 calc R . .
C7' C 0.5032(2) 0.1402(3) 0.5854(2) 0.0548(8) Uani 1 1 d . . .
C8' C 0.4361(3) 0.2118(3) 0.5369(2) 0.0684(10) Uani 1 1 d . . .
H8' H 0.4454 0.2623 0.4983 0.068 Uiso 1 1 calc R . .
C9' C 0.3557(3) 0.2114(4) 0.5435(3) 0.0851(12) Uani 1 1 d . . .
H9' H 0.3097 0.2576 0.5078 0.085 Uiso 1 1 calc R . .
C10' C 0.3437(3) 0.1429(4) 0.6024(3) 0.0958(13) Uani 1 1 d . . .
H10' H 0.2903 0.1462 0.6098 0.096 Uiso 1 1 calc R . .
C11' C 0.4080(4) 0.0695(4) 0.6511(3) 0.0928(13) Uani 1 1 d . . .
H11' H 0.3975 0.0201 0.6896 0.093 Uiso 1 1 calc R . .
C12' C 0.4881(3) 0.0676(3) 0.6441(2) 0.0770(11) Uani 1 1 d . . .
H12' H 0.5325 0.0180 0.6783 0.077 Uiso 1 1 calc R . .
C20' C 0.6041(3) 0.3830(2) 0.7998(2) 0.0520(9) Uani 1 1 d . . .
C21' C 0.6259(3) 0.4477(3) 0.8717(2) 0.0665(10) Uani 1 1 d . . .
H21' H 0.6847 0.4534 0.9081 0.066 Uiso 1 1 calc R . .
C22' C 0.5613(4) 0.5051(3) 0.8912(3) 0.0950(15) Uani 1 1 d . . .
H22' H 0.5770 0.5498 0.9402 0.095 Uiso 1 1 calc R . .
C23' C 0.4760(4) 0.4961(4) 0.8396(4) 0.0939(15) Uani 1 1 d . . .
H23' H 0.4330 0.5341 0.8534 0.094 Uiso 1 1 calc R . .
C24' C 0.4518(3) 0.4316(3) 0.7669(3) 0.0900(13) Uani 1 1 d . . .
H24' H 0.3927 0.4255 0.7314 0.090 Uiso 1 1 calc R . .
C25' C 0.5164(3) 0.3756(3) 0.7469(2) 0.0733(10) Uani 1 1 d . . .
H25' H 0.5005 0.3325 0.6973 0.073 Uiso 1 1 calc R . .
C26' C 0.6745(3) 0.1351(3) 0.8628(2) 0.0679(10) Uani 1 1 d . . .
C27' C 0.7557(4) 0.0943(3) 0.9098(3) 0.0983(14) Uani 1 1 d . . .
H27' H 0.7994 0.0931 0.8875 0.098 Uiso 1 1 calc R . .
C28' C 0.6303(6) 0.0932(4) 0.9759(4) 0.149(3) Uani 1 1 d . . .
H28' H 0.5866 0.0932 0.9981 0.149 Uiso 1 1 calc R . .
C29' C 0.7129(7) 0.0532(5) 1.0233(4) 0.153(3) Uani 1 1 d . . .
H29' H 0.7256 0.0256 1.0776 0.153 Uiso 1 1 calc R . .
C30' C 0.7747(5) 0.0540(5) 0.9912(3) 0.141(2) Uani 1 1 d . . .
H30' H 0.8312 0.0274 1.0234 0.141 Uiso 1 1 calc R . .
C31' C 0.6115(3) 0.1333(4) 0.8956(3) 0.1118(16) Uani 1 1 d . . .
H31' H 0.5548 0.1596 0.8634 0.112 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 0.0522(7) 0.0725(6) 0.0583(6) 0.0031(5) 0.0203(6) 0.0082(5)
P2 0.0521(6) 0.0855(7) 0.0540(6) -0.0116(6) 0.0162(5) -0.0012(6)
O1 0.0582(18) 0.0608(13) 0.0820(17) 0.0243(13) 0.0274(15) 0.0091(14)
N1 0.050(2) 0.0527(18) 0.0605(17) 0.0020(14) 0.0204(16) -0.0019(15)
C3 0.048(2) 0.056(2) 0.049(2) 0.0016(16) 0.025(2) -0.0010(17)
C4 0.039(2) 0.062(2) 0.0438(19) 0.0039(16) 0.0139(18) -0.0042(17)
C5 0.044(2) 0.072(2) 0.0472(19) 0.0058(18) 0.0152(19) 0.003(2)
B1 0.070(4) 0.189(6) 0.090(4) -0.025(4) 0.036(3) -0.001(4)
C6 0.125(5) 0.088(3) 0.117(4) 0.007(2) 0.067(4) 0.027(3)
C7 0.060(3) 0.086(3) 0.057(2) -0.006(2) 0.025(2) 0.005(2)
C8 0.079(4) 0.143(4) 0.072(3) 0.036(3) 0.030(3) 0.021(3)
C9 0.124(6) 0.254(7) 0.120(5) 0.096(6) 0.076(5) 0.044(5)
C10 0.230(11) 0.307(12) 0.061(4) 0.074(6) 0.058(6) 0.131(10)
C11 0.223(9) 0.212(7) 0.050(4) -0.019(4) 0.013(4) 0.083(7)
C12 0.112(4) 0.119(4) 0.082(3) -0.021(3) 0.016(3) 0.024(3)
B2 0.113(5) 0.149(5) 0.054(3) 0.008(3) 0.033(3) 0.033(4)
C13 0.066(3) 0.123(3) 0.086(3) -0.038(2) 0.017(2) -0.005(3)
C14 0.047(3) 0.068(2) 0.071(2) -0.017(2) 0.017(2) -0.015(2)
C15 0.071(3) 0.085(3) 0.094(3) -0.026(2) 0.030(3) -0.008(2)
C16 0.077(4) 0.090(4) 0.146(5) -0.036(3) 0.034(4) -0.005(3)
C17 0.095(5) 0.066(3) 0.172(6) -0.014(4) 0.014(4) 0.011(3)
C18 0.110(4) 0.067(3) 0.135(4) 0.005(3) 0.035(4) -0.012(3)
C19 0.075(3) 0.063(3) 0.102(3) -0.019(2) 0.037(3) -0.008(2)
C20 0.045(2) 0.0449(19) 0.050(2) 0.0030(16) 0.0109(19) 0.0003(16)
C21 0.062(3) 0.071(2) 0.079(3) 0.007(2) 0.015(2) 0.016(2)
C22 0.096(4) 0.090(3) 0.098(4) 0.002(3) 0.006(3) 0.039(3)
C23 0.119(5) 0.097(4) 0.070(3) 0.029(3) 0.004(3) 0.005(3)
C24 0.098(4) 0.118(4) 0.064(3) 0.023(3) 0.020(3) 0.009(3)
C25 0.071(3) 0.083(3) 0.062(2) 0.016(2) 0.025(2) 0.012(2)
C26 0.048(3) 0.053(2) 0.075(3) 0.000(2) 0.022(2) -0.0086(19)
C27 0.064(3) 0.073(3) 0.083(3) -0.001(2) 0.038(2) -0.014(2)
C28 0.084(4) 0.082(3) 0.131(4) -0.009(3) 0.066(4) -0.021(3)
C29 0.061(4) 0.109(4) 0.134(5) -0.021(3) 0.028(4) -0.033(3)
C30 0.066(4) 0.119(4) 0.099(3) -0.011(3) 0.006(3) -0.035(3)
C31 0.072(3) 0.105(3) 0.082(3) -0.001(3) 0.020(3) -0.028(3)
P2' 0.0602(7) 0.0662(6) 0.0551(6) 0.0047(5) 0.0265(5) -0.0055(5)
P1' 0.0529(7) 0.0756(6) 0.0662(6) -0.0174(6) 0.0213(5) -0.0004(6)
O1' 0.0732(17) 0.0609(13) 0.0649(14) 0.0099(12) 0.0320(13) 0.0173(13)
N1' 0.065(2) 0.0488(17) 0.0617(18) 0.0025(13) 0.0330(17) 0.0039(13)
C3' 0.048(2) 0.045(2) 0.0454(19) 0.0042(14) 0.0148(18) 0.0025(15)
C4' 0.053(2) 0.054(2) 0.0392(18) 0.0021(14) 0.0191(18) 0.0104(16)
C5' 0.053(2) 0.056(2) 0.059(2) 0.0024(17) 0.028(2) 0.0036(17)
B2' 0.066(3) 0.089(3) 0.108(4) 0.001(3) 0.041(3) -0.002(3)
C13' 0.087(3) 0.097(3) 0.074(2) 0.009(2) 0.039(2) -0.010(2)
C14' 0.063(3) 0.059(2) 0.050(2) 0.0117(19) 0.023(2) -0.008(2)
C15' 0.082(3) 0.082(3) 0.061(2) 0.013(2) 0.028(2) -0.006(3)
C16' 0.129(5) 0.079(3) 0.072(3) -0.020(2) 0.037(4) -0.027(3)
C17' 0.143(6) 0.066(3) 0.093(4) -0.009(3) 0.056(4) -0.007(4)
C18' 0.105(4) 0.060(3) 0.108(4) 0.006(2) 0.050(3) 0.010(3)
C19' 0.083(4) 0.061(3) 0.076(3) 0.004(2) 0.026(3) -0.003(2)
C6' 0.073(4) 0.104(3) 0.143(4) -0.058(3) 0.020(3) 0.003(3)
B1' 0.084(5) 0.213(6) 0.063(3) -0.019(4) 0.028(3) -0.030(4)
C7' 0.055(2) 0.0447(18) 0.065(2) 0.0023(19) 0.023(2) 0.000(2)
C8' 0.065(3) 0.061(2) 0.081(3) 0.0061(19) 0.030(3) 0.004(2)
C9' 0.053(3) 0.100(3) 0.093(3) 0.003(3) 0.017(3) 0.018(2)
C10' 0.066(4) 0.109(3) 0.118(4) -0.009(3) 0.040(3) -0.020(3)
C11' 0.088(4) 0.091(3) 0.111(4) 0.013(3) 0.051(3) -0.022(3)
C12' 0.077(3) 0.059(2) 0.092(3) 0.006(2) 0.028(3) -0.006(2)
C20' 0.060(3) 0.046(2) 0.057(2) -0.0011(17) 0.030(2) -0.0001(18)
C21' 0.078(3) 0.065(2) 0.062(2) -0.009(2) 0.032(2) 0.001(2)
C22' 0.126(5) 0.089(3) 0.089(4) -0.028(2) 0.061(4) 0.000(3)
C23' 0.096(5) 0.077(3) 0.133(4) -0.015(3) 0.070(4) 0.014(3)
C24' 0.070(3) 0.087(3) 0.125(4) -0.006(3) 0.050(3) 0.021(3)
C25' 0.076(3) 0.070(2) 0.078(3) -0.011(2) 0.033(3) 0.004(2)
C26' 0.092(3) 0.052(2) 0.059(2) 0.010(2) 0.028(3) 0.003(2)
C27' 0.103(4) 0.100(3) 0.084(3) 0.028(3) 0.027(3) 0.002(3)
C28' 0.242(9) 0.129(5) 0.128(5) 0.046(4) 0.129(6) 0.013(5)
C29' 0.264(11) 0.120(4) 0.071(4) 0.039(3) 0.058(5) 0.001(6)
C30' 0.164(7) 0.154(5) 0.082(4) 0.052(3) 0.021(4) -0.002(4)
C31' 0.150(5) 0.108(3) 0.118(4) 0.037(3) 0.096(4) 0.025(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
P1 C6 1.777(4) . ?
P1 C7 1.789(4) . ?
P1 C5 1.847(3) . ?
P1 B1 1.855(5) . ?
P2 C14 1.786(4) . ?
P2 C13 1.801(4) . ?
P2 C4 1.841(3) . ?
P2 B2 1.880(4) . ?
O1 C5 1.418(4) . ?
O1 N1 1.463(3) . ?
N1 C26 1.448(4) . ?
N1 C3 1.498(3) . ?
C3 C20 1.503(4) . ?
C3 C4 1.548(4) . ?
C3 H3 0.9800 . ?
C4 C5 1.557(4) . ?
C4 H4 0.9800 . ?
C5 H5 0.9800 . ?
B1 H1A 0.9600 . ?
B1 H1B 0.9600 . ?
B1 H1C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.365(5) . ?
C7 C12 1.388(5) . ?
C8 C9 1.384(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.333(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.338(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.381(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
B2 H2A 0.9600 . ?
B2 H2B 0.9600 . ?
B2 H2C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C19 1.381(4) . ?
C14 C15 1.386(5) . ?
C15 C16 1.366(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.360(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.375(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.379(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.363(4) . ?
C20 C25 1.367(4) . ?
C21 C22 1.370(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.353(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.334(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.376(5) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.365(4) . ?
C26 C31 1.367(5) . ?
C27 C28 1.398(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.341(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.368(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.380(6) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
P2' C13' 1.776(3) . ?
P2' C14' 1.784(4) . ?
P2' C4' 1.825(3) . ?
P2' B2' 1.915(5) . ?
P1' C6' 1.769(3) . ?
P1' C7' 1.786(3) . ?
P1' C5' 1.848(3) . ?
P1' B1' 1.888(4) . ?
O1' C5' 1.420(3) . ?
O1' N1' 1.459(3) . ?
N1' C26' 1.446(4) . ?
N1' C3' 1.490(3) . ?
C3' C20' 1.506(4) . ?
C3' C4' 1.539(3) . ?
C3' H3' 0.9800 . ?
C4' C5' 1.557(4) . ?
C4' H4' 0.9800 . ?
C5' H5' 0.9800 . ?
B2' H2D 0.9600 . ?
B2' H2E 0.9600 . ?
B2' H2F 0.9600 . ?
C13' H13D 0.9600 . ?
C13' H13E 0.9600 . ?
C13' H13F 0.9600 . ?
C14' C15' 1.399(4) . ?
C14' C19' 1.400(5) . ?
C15' C16' 1.389(5) . ?
C15' H15' 0.9300 . ?
C16' C17' 1.352(6) . ?
C16' H16' 0.9300 . ?
C17' C18' 1.358(6) . ?
C17' H17' 0.9300 . ?
C18' C19' 1.375(5) . ?
C18' H18' 0.9300 . ?
C19' H19' 0.9300 . ?
C6' H6D 0.9600 . ?
C6' H6E 0.9600 . ?
C6' H6F 0.9600 . ?
B1' H1D 0.9600 . ?
B1' H1E 0.9600 . ?
B1' H1F 0.9600 . ?
C7' C8' 1.366(4) . ?
C7' C12' 1.395(4) . ?
C8' C9' 1.363(5) . ?
C8' H8' 0.9300 . ?
C9' C10' 1.347(5) . ?
C9' H9' 0.9300 . ?
C10' C11' 1.354(5) . ?
C10' H10' 0.9300 . ?
C11' C12' 1.361(5) . ?
C11' H11' 0.9300 . ?
C12' H12' 0.9300 . ?
C20' C21' 1.361(4) . ?
C20' C25' 1.380(5) . ?
C21' C22' 1.387(5) . ?
C21' H21' 0.9300 . ?
C22' C23' 1.344(6) . ?
C22' H22' 0.9300 . ?
C23' C24' 1.368(5) . ?
C23' H23' 0.9300 . ?
C24' C25' 1.383(5) . ?
C24' H24' 0.9300 . ?
C25' H25' 0.9300 . ?
C26' C27' 1.348(5) . ?
C26' C31' 1.351(5) . ?
C27' C30' 1.389(6) . ?
C27' H27' 0.9300 . ?
C28' C29' 1.363(9) . ?
C28' C31' 1.371(6) . ?
C28' H28' 0.9300 . ?
C29' C30' 1.323(8) . ?
C29' H29' 0.9300 . ?
C30' H30' 0.9300 . ?
C31' H31' 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 P1 C7 106.81(19) . . ?
C6 P1 C5 104.22(17) . . ?
C7 P1 C5 110.23(15) . . ?
C6 P1 B1 112.3(2) . . ?
C7 P1 B1 113.1(2) . . ?
C5 P1 B1 109.71(18) . . ?
C14 P2 C13 105.04(18) . . ?
C14 P2 C4 104.79(16) . . ?
C13 P2 C4 106.65(15) . . ?
C14 P2 B2 115.8(2) . . ?
C13 P2 B2 110.9(2) . . ?
C4 P2 B2 112.93(19) . . ?
C5 O1 N1 103.1(2) . . ?
C26 N1 O1 107.8(2) . . ?
C26 N1 C3 112.2(2) . . ?
O1 N1 C3 101.8(2) . . ?
N1 C3 C20 110.7(2) . . ?
N1 C3 C4 101.7(2) . . ?
C20 C3 C4 118.4(2) . . ?
N1 C3 H3 108.5 . . ?
C20 C3 H3 108.5 . . ?
C4 C3 H3 108.5 . . ?
C3 C4 C5 102.5(2) . . ?
C3 C4 P2 112.1(2) . . ?
C5 C4 P2 112.6(2) . . ?
C3 C4 H4 109.8 . . ?
C5 C4 H4 109.8 . . ?
P2 C4 H4 109.8 . . ?
O1 C5 C4 106.0(3) . . ?
O1 C5 P1 112.8(2) . . ?
C4 C5 P1 116.19(19) . . ?
O1 C5 H5 107.1 . . ?
C4 C5 H5 107.1 . . ?
P1 C5 H5 107.1 . . ?
P1 B1 H1A 109.5 . . ?
P1 B1 H1B 109.5 . . ?
H1A B1 H1B 109.5 . . ?
P1 B1 H1C 109.5 . . ?
H1A B1 H1C 109.5 . . ?
H1B B1 H1C 109.5 . . ?
P1 C6 H6A 109.5 . . ?
P1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
P1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C12 118.0(4) . . ?
C8 C7 P1 119.6(3) . . ?
C12 C7 P1 122.3(3) . . ?
C7 C8 C9 119.8(5) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C10 C9 C8 122.4(7) . . ?
C10 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
C9 C10 C11 118.0(7) . . ?
C9 C10 H10 121.0 . . ?
C11 C10 H10 121.0 . . ?
C10 C11 C12 122.4(8) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C11 C12 C7 119.2(5) . . ?
C11 C12 H12 120.4 . . ?
C7 C12 H12 120.4 . . ?
P2 B2 H2A 109.5 . . ?
P2 B2 H2B 109.5 . . ?
H2A B2 H2B 109.5 . . ?
P2 B2 H2C 109.5 . . ?
H2A B2 H2C 109.5 . . ?
H2B B2 H2C 109.5 . . ?
P2 C13 H13A 109.5 . . ?
P2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
P2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 116.7(4) . . ?
C19 C14 P2 121.8(3) . . ?
C15 C14 P2 121.5(3) . . ?
C16 C15 C14 120.8(4) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C17 C16 C15 121.7(5) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C18 119.2(5) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C17 C18 C19 119.0(5) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C18 C19 C14 122.6(4) . . ?
C18 C19 H19 118.7 . . ?
C14 C19 H19 118.7 . . ?
C21 C20 C25 116.8(3) . . ?
C21 C20 C3 121.9(3) . . ?
C25 C20 C3 121.1(3) . . ?
C20 C21 C22 121.4(4) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C23 C22 C21 120.3(4) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 119.7(4) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 120.1(4) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C20 C25 C24 121.7(4) . . ?
C20 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C27 C26 C31 120.3(3) . . ?
C27 C26 N1 122.4(3) . . ?
C31 C26 N1 117.2(3) . . ?
C26 C27 C28 118.4(4) . . ?
C26 C27 H27 120.8 . . ?
C28 C27 H27 120.8 . . ?
C29 C28 C27 120.6(4) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 121.3(4) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C31 118.4(4) . . ?
C29 C30 H30 120.8 . . ?
C31 C30 H30 120.8 . . ?
C26 C31 C30 120.8(4) . . ?
C26 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C13' P2' C14' 106.05(16) . . ?
C13' P2' C4' 106.32(15) . . ?
C14' P2' C4' 105.55(15) . . ?
C13' P2' B2' 111.59(19) . . ?
C14' P2' B2' 114.7(2) . . ?
C4' P2' B2' 112.03(17) . . ?
C6' P1' C7' 105.39(18) . . ?
C6' P1' C5' 104.57(18) . . ?
C7' P1' C5' 109.78(14) . . ?
C6' P1' B1' 111.4(2) . . ?
C7' P1' B1' 113.3(2) . . ?
C5' P1' B1' 111.84(19) . . ?
C5' O1' N1' 102.8(2) . . ?
C26' N1' O1' 107.9(2) . . ?
C26' N1' C3' 113.5(2) . . ?
O1' N1' C3' 102.9(2) . . ?
N1' C3' C20' 109.5(2) . . ?
N1' C3' C4' 101.9(2) . . ?
C20' C3' C4' 118.2(2) . . ?
N1' C3' H3' 109.0 . . ?
C20' C3' H3' 109.0 . . ?
C4' C3' H3' 109.0 . . ?
C3' C4' C5' 102.9(2) . . ?
C3' C4' P2' 110.95(19) . . ?
C5' C4' P2' 113.8(2) . . ?
C3' C4' H4' 109.6 . . ?
C5' C4' H4' 109.6 . . ?
P2' C4' H4' 109.6 . . ?
O1' C5' C4' 105.9(2) . . ?
O1' C5' P1' 114.4(2) . . ?
C4' C5' P1' 115.8(2) . . ?
O1' C5' H5' 106.7 . . ?
C4' C5' H5' 106.7 . . ?
P1' C5' H5' 106.7 . . ?
P2' B2' H2D 109.5 . . ?
P2' B2' H2E 109.5 . . ?
H2D B2' H2E 109.5 . . ?
P2' B2' H2F 109.5 . . ?
H2D B2' H2F 109.5 . . ?
H2E B2' H2F 109.5 . . ?
P2' C13' H13D 109.5 . . ?
P2' C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
P2' C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C15' C14' C19' 116.0(3) . . ?
C15' C14' P2' 121.4(3) . . ?
C19' C14' P2' 122.6(3) . . ?
C16' C15' C14' 121.6(4) . . ?
C16' C15' H15' 119.2 . . ?
C14' C15' H15' 119.2 . . ?
C17' C16' C15' 120.0(5) . . ?
C17' C16' H16' 120.0 . . ?
C15' C16' H16' 120.0 . . ?
C16' C17' C18' 120.3(5) . . ?
C16' C17' H17' 119.8 . . ?
C18' C17' H17' 119.8 . . ?
C17' C18' C19' 120.6(5) . . ?
C17' C18' H18' 119.7 . . ?
C19' C18' H18' 119.7 . . ?
C18' C19' C14' 121.5(4) . . ?
C18' C19' H19' 119.2 . . ?
C14' C19' H19' 119.2 . . ?
P1' C6' H6D 109.5 . . ?
P1' C6' H6E 109.5 . . ?
H6D C6' H6E 109.5 . . ?
P1' C6' H6F 109.5 . . ?
H6D C6' H6F 109.5 . . ?
H6E C6' H6F 109.5 . . ?
P1' B1' H1D 109.5 . . ?
P1' B1' H1E 109.5 . . ?
H1D B1' H1E 109.5 . . ?
P1' B1' H1F 109.5 . . ?
H1D B1' H1F 109.5 . . ?
H1E B1' H1F 109.5 . . ?
C8' C7' C12' 117.9(3) . . ?
C8' C7' P1' 119.9(3) . . ?
C12' C7' P1' 122.1(3) . . ?
C9' C8' C7' 121.7(4) . . ?
C9' C8' H8' 119.1 . . ?
C7' C8' H8' 119.1 . . ?
C10' C9' C8' 119.0(4) . . ?
C10' C9' H9' 120.5 . . ?
C8' C9' H9' 120.5 . . ?
C9' C10' C11' 121.2(4) . . ?
C9' C10' H10' 119.4 . . ?
C11' C10' H10' 119.4 . . ?
C10' C11' C12' 120.3(4) . . ?
C10' C11' H11' 119.9 . . ?
C12' C11' H11' 119.9 . . ?
C11' C12' C7' 119.8(4) . . ?
C11' C12' H12' 120.1 . . ?
C7' C12' H12' 120.1 . . ?
C21' C20' C25' 118.5(3) . . ?
C21' C20' C3' 121.5(4) . . ?
C25' C20' C3' 119.8(3) . . ?
C20' C21' C22' 120.8(4) . . ?
C20' C21' H21' 119.6 . . ?
C22' C21' H21' 119.6 . . ?
C23' C22' C21' 120.0(4) . . ?
C23' C22' H22' 120.0 . . ?
C21' C22' H22' 120.0 . . ?
C22' C23' C24' 120.7(4) . . ?
C22' C23' H23' 119.6 . . ?
C24' C23' H23' 119.6 . . ?
C23' C24' C25' 119.2(4) . . ?
C23' C24' H24' 120.4 . . ?
C25' C24' H24' 120.4 . . ?
C20' C25' C24' 120.8(3) . . ?
C20' C25' H25' 119.6 . . ?
C24' C25' H25' 119.6 . . ?
C27' C26' C31' 118.8(4) . . ?
C27' C26' N1' 123.3(4) . . ?
C31' C26' N1' 117.9(4) . . ?
C26' C27' C30' 120.5(5) . . ?
C26' C27' H27' 119.7 . . ?
C30' C27' H27' 119.7 . . ?
C29' C28' C31' 120.2(6) . . ?
C29' C28' H28' 119.9 . . ?
C31' C28' H28' 119.9 . . ?
C30' C29' C28' 119.5(6) . . ?
C30' C29' H29' 120.3 . . ?
C28' C29' H29' 120.3 . . ?
C29' C30' C27' 120.4(6) . . ?
C29' C30' H30' 119.8 . . ?
C27' C30' H30' 119.8 . . ?
C26' C31' C28' 120.6(5) . . ?
C26' C31' H31' 119.7 . . ?
C28' C31' H31' 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B1 P1 C7 C8 -29.1(4) . . . . ?
B1' P1' C7' C8' -12.2(3) . . . . ?
B2 P2 C14 C15 4.6(4) . . . . ?
B2' P2' C14' C15' 7.3(3) . . . . ?
O1 N1 C26 C27 25.3(4) . . . . ?
O1' N1' C26' C27' 27.5(4) . . . . ?
N1 C3 C20 C25 -60.5(4) . . . . ?
N1' C3' C20' C25' -60.3(3) . . . . ?
O1 C5 P1 C7 81.5(3) . . . . ?
O1' C5' P1' C7' 63.6(2) . . . . ?
O1 C5 P1 C6 -32.8(3) . . . . ?
O1' C5' P1' C6' -49.1(3) . . . . ?
O1 C5 P1 B1 -153.3(3) . . . . ?
O1' C5' P1' B1' -169.8(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.152
_refine_diff_density_rms         0.035