
data_global
#TrackingRef '17567_web_deposit_cif_file_0_TsuyoshiMita_1360135352.SX037.cif'

_audit_creation_date             2012-06-08
_audit_creation_method           'by CrystalStructure 4.0'
_audit_update_record             ?

#==============================================================================
data_SX037
#TrackingRef '17567_web_deposit_cif_file_0_TsuyoshiMita_1360135352.SX037.cif'


#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C25 H42 B3 N O6'
_chemical_formula_moiety         'C25 H42 B3 N O6'
_chemical_formula_weight         485.04
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   17.5820(3)
_cell_length_b                   10.16276(18)
_cell_length_c                   16.1577(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 107.583(8)
_cell_angle_gamma                90.0000
_cell_volume                     2752.20(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    39971
_cell_measurement_theta_min      3.26
_cell_measurement_theta_max      68.16
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.127
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1048.00
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_T_max  0.922

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            44334
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_theta_max         68.20
_diffrn_reflns_theta_min         5.09
_diffrn_reflns_theta_full        68.20
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
Refinement was performed using all reflections. The weighted
R-factor (wR) and goodness of fit (S) are based on F².
R-factor (gt) are based on F. The threshold expression of
F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             5015
_reflns_number_gt                4823
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.0975
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5015
_refine_ls_number_parameters     328
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0513P)²+1.0259P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
B B 0.0090 0.0039
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
O1 O 0.81515(5) 1.12378(8) 0.63235(5) 0.02100(19) Uani 1 4 d . . .
O2 O 0.87667(5) 1.01316(8) 0.54679(5) 0.01935(18) Uani 1 4 d . . .
O3 O 0.70963(5) 1.13750(8) 0.40115(5) 0.02058(19) Uani 1 4 d . . .
O4 O 0.79075(5) 0.77408(8) 0.45584(5) 0.02139(19) Uani 1 4 d . . .
O5 O 0.63176(5) 0.94865(8) 0.37006(5) 0.02047(19) Uani 1 4 d . . .
O6 O 0.70021(5) 0.70330(8) 0.52208(5) 0.02133(19) Uani 1 4 d . . .
N7 N 0.61169(6) 1.11000(9) 0.48290(6) 0.0195(2) Uani 1 4 d . . .
C8 C 0.67546(6) 0.95688(11) 0.59158(7) 0.0195(2) Uani 1 4 d . . .
C9 C 0.55309(7) 1.09502(12) 0.59659(8) 0.0226(2) Uani 1 4 d . . .
C10 C 0.61056(7) 1.05690(11) 0.55828(7) 0.0196(2) Uani 1 4 d . . .
C11 C 0.72730(6) 0.95382(11) 0.52916(7) 0.0183(2) Uani 1 4 d . . .
C12 C 1.01655(7) 1.06562(13) 0.61673(8) 0.0250(3) Uani 1 4 d . . .
C13 C 0.56100(7) 1.20764(12) 0.44578(8) 0.0236(3) Uani 1 4 d . . .
C14 C 0.78985(7) 1.03201(13) 0.32414(8) 0.0237(3) Uani 1 4 d . . .
C15 C 0.89994(7) 1.15050(12) 0.66813(7) 0.0200(2) Uani 1 4 d . . .
C16 C 0.93150(7) 1.11685(11) 0.59042(7) 0.0196(2) Uani 1 4 d . . .
C17 C 0.63816(7) 0.99514(12) 0.28835(7) 0.0229(3) Uani 1 4 d . . .
C18 C 0.70950(7) 1.09587(12) 0.31589(7) 0.0215(2) Uani 1 4 d . . .
C19 C 0.80084(7) 0.63248(12) 0.46523(8) 0.0237(3) Uani 1 4 d . . .
C20 C 0.49871(7) 1.19113(12) 0.55754(8) 0.0260(3) Uani 1 4 d . . .
C21 C 0.69934(8) 1.21751(13) 0.25845(8) 0.0277(3) Uani 1 4 d . . .
C22 C 0.91227(8) 1.29185(12) 0.69861(9) 0.0274(3) Uani 1 4 d . . .
C23 C 0.72073(7) 0.58828(12) 0.47914(8) 0.0222(2) Uani 1 4 d . . .
C24 C 0.72590(8) 0.46909(12) 0.53720(9) 0.0278(3) Uani 1 4 d . . .
C25 C 0.50394(7) 1.25081(12) 0.48169(8) 0.0267(3) Uani 1 4 d . . .
C26 C 0.93136(8) 1.05785(13) 0.74501(8) 0.0276(3) Uani 1 4 d . . .
C27 C 0.65352(8) 0.87645(13) 0.23774(8) 0.0288(3) Uani 1 4 d . . .
C28 C 0.92211(8) 1.22975(12) 0.52580(8) 0.0257(3) Uani 1 4 d . . .
C29 C 0.65380(8) 0.56886(13) 0.39452(8) 0.0301(3) Uani 1 4 d . . .
C30 C 0.87313(7) 0.61077(13) 0.54480(9) 0.0305(3) Uani 1 4 d . . .
C31 C 0.55873(7) 1.05717(14) 0.23707(8) 0.0304(3) Uani 1 4 d . . .
C32 C 0.81686(9) 0.57714(14) 0.38507(9) 0.0345(3) Uani 1 4 d . . .
B33 B 0.67458(8) 1.03591(13) 0.43933(8) 0.0190(3) Uani 1 4 d . . .
B34 B 0.80703(8) 1.03034(13) 0.56805(8) 0.0182(3) Uani 1 4 d . . .
B35 B 0.73923(7) 0.81064(13) 0.50094(8) 0.0188(3) Uani 1 4 d . . .
H8A H 0.65236 0.8708 0.59394 0.0234 Uiso 1 4 calc R . .
H8B H 0.70803 0.98036 0.64966 0.0234 Uiso 1 4 calc R . .
H9 H 0.55133 1.05608 0.64806 0.0272 Uiso 1 4 calc R . .
H12A H 1.01884 0.9819 0.6449 0.0300 Uiso 1 4 calc R . .
H12B H 1.05093 1.12679 0.65593 0.0300 Uiso 1 4 calc R . .
H12C H 1.03369 1.05578 0.56601 0.0300 Uiso 1 4 calc R . .
H13 H 0.5647 1.24645 0.39501 0.0284 Uiso 1 4 calc R . .
H14A H 0.83182 1.09389 0.34887 0.0284 Uiso 1 4 calc R . .
H14B H 0.79181 1.00579 0.26774 0.0284 Uiso 1 4 calc R . .
H14C H 0.79655 0.9561 0.36102 0.0284 Uiso 1 4 calc R . .
H20 H 0.45898 1.2159 0.58151 0.0311 Uiso 1 4 calc R . .
H21A H 0.74478 1.27405 0.27998 0.0333 Uiso 1 4 calc R . .
H21B H 0.65192 1.26378 0.25908 0.0333 Uiso 1 4 calc R . .
H21C H 0.69492 1.19134 0.20009 0.0333 Uiso 1 4 calc R . .
H22A H 0.89195 1.30383 0.74697 0.0328 Uiso 1 4 calc R . .
H22B H 0.88448 1.34926 0.65212 0.0328 Uiso 1 4 calc R . .
H22C H 0.9682 1.31217 0.71608 0.0328 Uiso 1 4 calc R . .
H24A H 0.76397 0.4857 0.59286 0.0333 Uiso 1 4 calc R . .
H24B H 0.74248 0.39387 0.5111 0.0333 Uiso 1 4 calc R . .
H24C H 0.67452 0.45233 0.54437 0.0333 Uiso 1 4 calc R . .
H25 H 0.4694 1.31864 0.45588 0.0321 Uiso 1 4 calc R . .
H26A H 0.9233 0.96838 0.72524 0.0331 Uiso 1 4 calc R . .
H26B H 0.90329 1.07336 0.78665 0.0331 Uiso 1 4 calc R . .
H26C H 0.9873 1.07341 0.77161 0.0331 Uiso 1 4 calc R . .
H27A H 0.60833 0.81849 0.22477 0.0346 Uiso 1 4 calc R . .
H27B H 0.70011 0.83053 0.27203 0.0346 Uiso 1 4 calc R . .
H27C H 0.66177 0.9057 0.18461 0.0346 Uiso 1 4 calc R . .
H28A H 0.93471 1.19917 0.47527 0.0308 Uiso 1 4 calc R . .
H28B H 0.95764 1.30003 0.55226 0.0308 Uiso 1 4 calc R . .
H28C H 0.86809 1.26107 0.50924 0.0308 Uiso 1 4 calc R . .
H29A H 0.65021 0.64493 0.35831 0.0361 Uiso 1 4 calc R . .
H29B H 0.60419 0.55683 0.40692 0.0361 Uiso 1 4 calc R . .
H29C H 0.66482 0.49259 0.365 0.0361 Uiso 1 4 calc R . .
H30A H 0.86115 0.64109 0.59575 0.0366 Uiso 1 4 calc R . .
H30B H 0.91788 0.65888 0.53806 0.0366 Uiso 1 4 calc R . .
H30C H 0.88582 0.5187 0.55063 0.0366 Uiso 1 4 calc R . .
H31A H 0.51647 0.99477 0.23142 0.0365 Uiso 1 4 calc R . .
H31B H 0.5608 1.08191 0.18044 0.0365 Uiso 1 4 calc R . .
H31C H 0.54903 1.13381 0.26712 0.0365 Uiso 1 4 calc R . .
H32A H 0.86703 0.6098 0.38159 0.0414 Uiso 1 4 calc R . .
H32B H 0.77502 0.6037 0.33434 0.0414 Uiso 1 4 calc R . .
H32C H 0.81867 0.48283 0.38848 0.0414 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2011)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C15 1.4525(14) yes . .
O1 B34 1.3827(15) yes . .
O2 C16 1.4581(13) yes . .
O2 B34 1.3791(18) yes . .
O3 C18 1.4404(15) yes . .
O3 B33 1.4339(17) yes . .
O4 C19 1.4523(15) yes . .
O4 B35 1.3742(17) yes . .
O5 C17 1.4383(15) yes . .
O5 B33 1.4480(14) yes . .
O6 C23 1.4592(16) yes . .
O6 B35 1.3852(16) yes . .
N7 C10 1.3378(16) yes . .
N7 C13 1.3475(15) yes . .
N7 B33 1.6600(19) yes . .
C8 C10 1.5013(15) yes . .
C8 C11 1.5506(18) yes . .
C9 C10 1.3900(19) yes . .
C9 C20 1.3791(16) yes . .
C11 B33 1.6879(16) yes . .
C11 B34 1.5596(16) yes . .
C11 B35 1.5579(18) yes . .
C12 C16 1.5178(17) yes . .
C13 C25 1.374(2) yes . .
C14 C18 1.5235(18) yes . .
C15 C16 1.5564(18) yes . .
C15 C22 1.5128(17) yes . .
C15 C26 1.5232(17) yes . .
C16 C28 1.5263(17) yes . .
C17 C18 1.5754(17) yes . .
C17 C27 1.5264(19) yes . .
C17 C31 1.5281(16) yes . .
C18 C21 1.5236(18) yes . .
C19 C23 1.5580(19) yes . .
C19 C30 1.5264(16) yes . .
C19 C32 1.514(2) yes . .
C20 C25 1.3951(19) yes . .
C23 C24 1.5179(18) yes . .
C23 C29 1.5235(16) yes . .
C8 H8A 0.970 no . .
C8 H8B 0.970 no . .
C9 H9 0.930 no . .
C12 H12A 0.960 no . .
C12 H12B 0.960 no . .
C12 H12C 0.960 no . .
C13 H13 0.930 no . .
C14 H14A 0.960 no . .
C14 H14B 0.960 no . .
C14 H14C 0.960 no . .
C20 H20 0.930 no . .
C21 H21A 0.960 no . .
C21 H21B 0.960 no . .
C21 H21C 0.960 no . .
C22 H22A 0.960 no . .
C22 H22B 0.960 no . .
C22 H22C 0.960 no . .
C24 H24A 0.960 no . .
C24 H24B 0.960 no . .
C24 H24C 0.960 no . .
C25 H25 0.930 no . .
C26 H26A 0.960 no . .
C26 H26B 0.960 no . .
C26 H26C 0.960 no . .
C27 H27A 0.960 no . .
C27 H27B 0.960 no . .
C27 H27C 0.960 no . .
C28 H28A 0.960 no . .
C28 H28B 0.960 no . .
C28 H28C 0.960 no . .
C29 H29A 0.960 no . .
C29 H29B 0.960 no . .
C29 H29C 0.960 no . .
C30 H30A 0.960 no . .
C30 H30B 0.960 no . .
C30 H30C 0.960 no . .
C31 H31A 0.960 no . .
C31 H31B 0.960 no . .
C31 H31C 0.960 no . .
C32 H32A 0.960 no . .
C32 H32B 0.960 no . .
C32 H32C 0.960 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C15 O1 B34 106.74(10) yes . . .
C16 O2 B34 107.17(9) yes . . .
C18 O3 B33 108.86(9) yes . . .
C19 O4 B35 106.97(10) yes . . .
C17 O5 B33 109.98(9) yes . . .
C23 O6 B35 107.55(10) yes . . .
C10 N7 C13 120.83(12) yes . . .
C10 N7 B33 113.46(9) yes . . .
C13 N7 B33 125.52(10) yes . . .
C10 C8 C11 108.24(9) yes . . .
C10 C9 C20 119.37(12) yes . . .
N7 C10 C8 112.38(11) yes . . .
N7 C10 C9 120.38(10) yes . . .
C8 C10 C9 127.24(11) yes . . .
C8 C11 B33 105.75(9) yes . . .
C8 C11 B34 111.18(9) yes . . .
C8 C11 B35 111.51(10) yes . . .
B33 C11 B34 107.05(9) yes . . .
B33 C11 B35 107.31(9) yes . . .
B34 C11 B35 113.55(9) yes . . .
N7 C13 C25 121.09(12) yes . . .
O1 C15 C16 102.18(8) yes . . .
O1 C15 C22 109.63(10) yes . . .
O1 C15 C26 106.55(10) yes . . .
C16 C15 C22 114.85(11) yes . . .
C16 C15 C26 113.09(10) yes . . .
C22 C15 C26 109.91(9) yes . . .
O2 C16 C12 109.82(9) yes . . .
O2 C16 C15 101.77(10) yes . . .
O2 C16 C28 107.06(8) yes . . .
C12 C16 C15 114.24(9) yes . . .
C12 C16 C28 110.08(11) yes . . .
C15 C16 C28 113.29(10) yes . . .
O5 C17 C18 103.33(8) yes . . .
O5 C17 C27 107.92(10) yes . . .
O5 C17 C31 108.73(11) yes . . .
C18 C17 C27 114.22(11) yes . . .
C18 C17 C31 113.85(10) yes . . .
C27 C17 C31 108.43(9) yes . . .
O3 C18 C14 107.93(8) yes . . .
O3 C18 C17 103.42(10) yes . . .
O3 C18 C21 108.08(10) yes . . .
C14 C18 C17 112.71(10) yes . . .
C14 C18 C21 109.51(11) yes . . .
C17 C18 C21 114.73(9) yes . . .
O4 C19 C23 102.33(10) yes . . .
O4 C19 C30 106.00(9) yes . . .
O4 C19 C32 109.09(11) yes . . .
C23 C19 C30 113.32(11) yes . . .
C23 C19 C32 115.22(10) yes . . .
C30 C19 C32 110.12(11) yes . . .
C9 C20 C25 119.29(13) yes . . .
O6 C23 C19 101.64(9) yes . . .
O6 C23 C24 108.82(11) yes . . .
O6 C23 C29 107.19(9) yes . . .
C19 C23 C24 115.55(10) yes . . .
C19 C23 C29 113.25(11) yes . . .
C24 C23 C29 109.70(10) yes . . .
C13 C25 C20 118.85(11) yes . . .
O3 B33 O5 107.40(10) yes . . .
O3 B33 N7 106.49(9) yes . . .
O3 B33 C11 122.01(9) yes . . .
O5 B33 N7 110.38(10) yes . . .
O5 B33 C11 112.59(9) yes . . .
N7 B33 C11 97.04(9) yes . . .
O1 B34 O2 112.10(10) yes . . .
O1 B34 C11 121.42(12) yes . . .
O2 B34 C11 126.45(11) yes . . .
O4 B35 O6 111.88(11) yes . . .
O4 B35 C11 125.19(11) yes . . .
O6 B35 C11 122.88(11) yes . . .
C10 C8 H8A 110.045 no . . .
C10 C8 H8B 110.050 no . . .
C11 C8 H8A 110.049 no . . .
C11 C8 H8B 110.059 no . . .
H8A C8 H8B 108.399 no . . .
C10 C9 H9 120.312 no . . .
C20 C9 H9 120.319 no . . .
C16 C12 H12A 109.479 no . . .
C16 C12 H12B 109.472 no . . .
C16 C12 H12C 109.475 no . . .
H12A C12 H12B 109.464 no . . .
H12A C12 H12C 109.475 no . . .
H12B C12 H12C 109.462 no . . .
N7 C13 H13 119.459 no . . .
C25 C13 H13 119.451 no . . .
C18 C14 H14A 109.466 no . . .
C18 C14 H14B 109.477 no . . .
C18 C14 H14C 109.469 no . . .
H14A C14 H14B 109.478 no . . .
H14A C14 H14C 109.469 no . . .
H14B C14 H14C 109.469 no . . .
C9 C20 H20 120.356 no . . .
C25 C20 H20 120.352 no . . .
C18 C21 H21A 109.470 no . . .
C18 C21 H21B 109.474 no . . .
C18 C21 H21C 109.472 no . . .
H21A C21 H21B 109.473 no . . .
H21A C21 H21C 109.470 no . . .
H21B C21 H21C 109.467 no . . .
C15 C22 H22A 109.476 no . . .
C15 C22 H22B 109.473 no . . .
C15 C22 H22C 109.469 no . . .
H22A C22 H22B 109.463 no . . .
H22A C22 H22C 109.475 no . . .
H22B C22 H22C 109.472 no . . .
C23 C24 H24A 109.468 no . . .
C23 C24 H24B 109.476 no . . .
C23 C24 H24C 109.469 no . . .
H24A C24 H24B 109.466 no . . .
H24A C24 H24C 109.471 no . . .
H24B C24 H24C 109.476 no . . .
C13 C25 H25 120.569 no . . .
C20 C25 H25 120.581 no . . .
C15 C26 H26A 109.476 no . . .
C15 C26 H26B 109.478 no . . .
C15 C26 H26C 109.474 no . . .
H26A C26 H26B 109.466 no . . .
H26A C26 H26C 109.468 no . . .
H26B C26 H26C 109.465 no . . .
C17 C27 H27A 109.458 no . . .
C17 C27 H27B 109.462 no . . .
C17 C27 H27C 109.472 no . . .
H27A C27 H27B 109.474 no . . .
H27A C27 H27C 109.479 no . . .
H27B C27 H27C 109.484 no . . .
C16 C28 H28A 109.473 no . . .
C16 C28 H28B 109.465 no . . .
C16 C28 H28C 109.474 no . . .
H28A C28 H28B 109.468 no . . .
H28A C28 H28C 109.475 no . . .
H28B C28 H28C 109.472 no . . .
C23 C29 H29A 109.474 no . . .
C23 C29 H29B 109.475 no . . .
C23 C29 H29C 109.473 no . . .
H29A C29 H29B 109.460 no . . .
H29A C29 H29C 109.473 no . . .
H29B C29 H29C 109.472 no . . .
C19 C30 H30A 109.469 no . . .
C19 C30 H30B 109.467 no . . .
C19 C30 H30C 109.467 no . . .
H30A C30 H30B 109.475 no . . .
H30A C30 H30C 109.474 no . . .
H30B C30 H30C 109.474 no . . .
C17 C31 H31A 109.473 no . . .
C17 C31 H31B 109.464 no . . .
C17 C31 H31C 109.473 no . . .
H31A C31 H31B 109.477 no . . .
H31A C31 H31C 109.476 no . . .
H31B C31 H31C 109.464 no . . .
C19 C32 H32A 109.469 no . . .
C19 C32 H32B 109.468 no . . .
C19 C32 H32C 109.462 no . . .
H32A C32 H32B 109.480 no . . .
H32A C32 H32C 109.480 no . . .
H32B C32 H32C 109.468 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C15 O1 B34 O2 -12.18(12) no . . . .
C15 O1 B34 C11 166.01(9) no . . . .
B34 O1 C15 C16 26.62(10) no . . . .
B34 O1 C15 C22 148.87(9) no . . . .
B34 O1 C15 C26 -92.24(10) no . . . .
C16 O2 B34 O1 -9.26(12) no . . . .
C16 O2 B34 C11 172.67(9) no . . . .
B34 O2 C16 C12 146.24(8) no . . . .
B34 O2 C16 C15 24.85(9) no . . . .
B34 O2 C16 C28 -94.26(10) no . . . .
C18 O3 B33 O5 -16.45(12) no . . . .
C18 O3 B33 N7 -134.70(8) no . . . .
C18 O3 B33 C11 115.68(10) no . . . .
B33 O3 C18 C14 -94.06(10) no . . . .
B33 O3 C18 C17 25.56(10) no . . . .
B33 O3 C18 C21 147.59(8) no . . . .
C19 O4 B35 O6 -14.08(10) no . . . .
C19 O4 B35 C11 163.58(8) no . . . .
B35 O4 C19 C23 27.30(9) no . . . .
B35 O4 C19 C30 -91.66(10) no . . . .
B35 O4 C19 C32 149.80(8) no . . . .
C17 O5 B33 O3 -1.00(12) no . . . .
C17 O5 B33 N7 114.70(10) no . . . .
C17 O5 B33 C11 -138.07(9) no . . . .
B33 O5 C17 C18 16.07(11) no . . . .
B33 O5 C17 C27 137.38(9) no . . . .
B33 O5 C17 C31 -105.20(9) no . . . .
C23 O6 B35 O4 -6.84(10) no . . . .
C23 O6 B35 C11 175.43(8) no . . . .
B35 O6 C23 C19 22.92(9) no . . . .
B35 O6 C23 C24 145.29(8) no . . . .
B35 O6 C23 C29 -96.14(9) no . . . .
C10 N7 C13 C25 -3.48(15) no . . . .
C13 N7 C10 C8 -175.84(8) no . . . .
C13 N7 C10 C9 4.69(15) no . . . .
C10 N7 B33 O3 -142.27(8) no . . . .
C10 N7 B33 O5 101.46(10) no . . . .
C10 N7 B33 C11 -15.86(10) no . . . .
B33 N7 C10 C8 8.81(12) no . . . .
B33 N7 C10 C9 -170.67(8) no . . . .
C13 N7 B33 O3 42.63(13) no . . . .
C13 N7 B33 O5 -73.64(13) no . . . .
C13 N7 B33 C11 169.05(9) no . . . .
B33 N7 C13 C25 171.29(9) no . . . .
C10 C8 C11 B33 -13.66(10) no . . . .
C10 C8 C11 B34 102.19(8) no . . . .
C10 C8 C11 B35 -129.98(8) no . . . .
C11 C8 C10 N7 3.57(11) no . . . .
C11 C8 C10 C9 -176.99(9) no . . . .
C10 C9 C20 C25 -1.83(16) no . . . .
C20 C9 C10 N7 -2.00(16) no . . . .
C20 C9 C10 C8 178.61(9) no . . . .
C8 C11 B33 O3 130.96(11) no . . . .
C8 C11 B33 O5 -99.08(11) no . . . .
C8 C11 B33 N7 16.48(9) no . . . .
C8 C11 B34 O1 -20.90(14) no . . . .
C8 C11 B34 O2 157.01(10) no . . . .
C8 C11 B35 O4 -170.64(8) no . . . .
C8 C11 B35 O6 6.78(12) no . . . .
B33 C11 B34 O1 94.15(12) no . . . .
B33 C11 B34 O2 -87.94(13) no . . . .
B34 C11 B33 O3 12.33(15) no . . . .
B34 C11 B33 O5 142.29(10) no . . . .
B34 C11 B33 N7 -102.16(10) no . . . .
B33 C11 B35 O4 74.00(12) no . . . .
B33 C11 B35 O6 -108.58(11) no . . . .
B35 C11 B33 O3 -109.90(12) no . . . .
B35 C11 B33 O5 20.06(14) no . . . .
B35 C11 B33 N7 135.61(9) no . . . .
B34 C11 B35 O4 -44.09(14) no . . . .
B34 C11 B35 O6 133.32(10) no . . . .
B35 C11 B34 O1 -147.62(10) no . . . .
B35 C11 B34 O2 30.29(16) no . . . .
N7 C13 C25 C20 -0.42(16) no . . . .
O1 C15 C16 O2 -31.05(9) no . . . .
O1 C15 C16 C12 -149.33(8) no . . . .
O1 C15 C16 C28 83.53(10) no . . . .
C22 C15 C16 O2 -149.66(8) no . . . .
C22 C15 C16 C12 92.06(11) no . . . .
C22 C15 C16 C28 -35.07(12) no . . . .
C26 C15 C16 O2 83.08(10) no . . . .
C26 C15 C16 C12 -35.20(13) no . . . .
C26 C15 C16 C28 -162.34(8) no . . . .
O5 C17 C18 O3 -25.12(10) no . . . .
O5 C17 C18 C14 91.17(10) no . . . .
O5 C17 C18 C21 -142.58(9) no . . . .
C27 C17 C18 O3 -142.08(9) no . . . .
C27 C17 C18 C14 -25.79(12) no . . . .
C27 C17 C18 C21 100.46(11) no . . . .
C31 C17 C18 O3 92.62(11) no . . . .
C31 C17 C18 C14 -151.08(9) no . . . .
C31 C17 C18 C21 -24.83(15) no . . . .
O4 C19 C23 O6 -30.18(10) no . . . .
O4 C19 C23 C24 -147.80(8) no . . . .
O4 C19 C23 C29 84.47(10) no . . . .
C30 C19 C23 O6 83.49(11) no . . . .
C30 C19 C23 C24 -34.13(14) no . . . .
C30 C19 C23 C29 -161.87(9) no . . . .
C32 C19 C23 O6 -148.41(9) no . . . .
C32 C19 C23 C24 93.97(12) no . . . .
C32 C19 C23 C29 -33.76(13) no . . . .
C9 C20 C25 C13 3.01(16) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 C8 2.8923(13) no . .
O1 C10 3.4975(14) no . .
O1 C28 3.1010(18) no . .
O1 B33 3.4606(14) no . .
O2 O3 3.4036(11) no . .
O2 O4 3.0006(11) no . .
O2 C14 3.4628(14) no . .
O2 C26 3.0867(15) no . .
O2 B33 3.4592(15) no . .
O2 B35 3.0891(15) no . .
O3 C10 3.5809(16) no . .
O3 C13 2.9993(17) no . .
O3 C31 3.2380(13) no . .
O3 B34 2.9327(14) no . .
O4 O5 3.2468(11) no . .
O4 C14 3.3733(16) no . .
O4 C29 3.1125(15) no . .
O4 B33 3.3158(16) no . .
O4 B34 3.1366(15) no . .
O5 O6 3.4515(11) no . .
O5 C8 3.4274(14) no . .
O5 C10 3.3590(15) no . .
O5 C13 3.3003(16) no . .
O5 C14 3.2000(17) no . .
O5 B35 2.7560(14) no . .
O6 C8 2.8960(14) no . .
O6 C30 3.0965(15) no . .
N7 C17 3.5135(16) no . .
N7 C20 2.7436(18) no . .
N7 B34 3.3895(16) no . .
C9 C13 2.7334(19) no . .
C10 C25 2.7436(16) no . .
C10 B34 3.4206(19) no . .
C12 C22 3.444(2) no . .
C12 C26 2.902(2) no . .
C12 B34 3.5450(18) no . .
C14 C27 2.8587(17) no . .
C14 B33 3.139(2) no . .
C21 C27 3.5513(19) no . .
C21 C31 2.8932(19) no . .
C21 B33 3.592(2) no . .
C22 C28 2.918(2) no . .
C22 B34 3.5467(17) no . .
C24 C30 2.9321(19) no . .
C24 C32 3.490(2) no . .
C24 B35 3.5397(18) no . .
C26 B34 3.0423(16) no . .
C27 B33 3.5559(19) no . .
C28 B34 3.082(2) no . .
C29 C32 2.918(2) no . .
C29 B35 3.1129(18) no . .
C30 B35 3.0270(18) no . .
C31 B33 3.2945(16) no . .
C32 B35 3.542(2) no . .
O5 C9 3.4797(16) no . 3_676
O5 C20 3.2047(17) no . 3_676
O6 C20 3.5099(14) no . 3_676
N7 C9 3.4837(15) no . 3_676
N7 C20 3.5769(15) no . 3_676
C9 O5 3.4797(16) no . 3_676
C9 N7 3.4837(15) no . 3_676
C9 C10 3.5460(15) no . 3_676
C10 C9 3.5460(15) no . 3_676
C10 C20 3.3726(16) no . 3_676
C12 C14 3.3939(17) no . 3_776
C14 C12 3.3939(17) no . 3_776
C20 O5 3.2047(17) no . 3_676
C20 O6 3.5099(14) no . 3_676
C20 N7 3.5769(15) no . 3_676
C20 C10 3.3726(16) no . 3_676
O1 H8B 2.4633 no . .
O1 H22A 2.6628 no . .
O1 H22B 2.5698 no . .
O1 H22C 3.2461 no . .
O1 H26A 2.5765 no . .
O1 H26B 2.5584 no . .
O1 H26C 3.2205 no . .
O1 H28C 2.8086 no . .
O2 H12A 2.5432 no . .
O2 H12B 3.2506 no . .
O2 H12C 2.7180 no . .
O2 H14A 3.1620 no . .
O2 H14C 2.9624 no . .
O2 H26A 2.7865 no . .
O2 H28A 2.5812 no . .
O2 H28B 3.2339 no . .
O2 H28C 2.5852 no . .
O3 H13 2.7525 no . .
O3 H14A 2.5733 no . .
O3 H14B 3.2261 no . .
O3 H14C 2.5987 no . .
O3 H21A 2.6214 no . .
O3 H21B 2.5571 no . .
O3 H21C 3.2268 no . .
O3 H28C 3.0740 no . .
O3 H31C 2.9950 no . .
O4 H14C 2.4236 no . .
O4 H27B 2.9715 no . .
O4 H29A 2.8212 no . .
O4 H30A 2.6036 no . .
O4 H30B 2.5175 no . .
O4 H30C 3.2139 no . .
O4 H32A 2.6453 no . .
O4 H32B 2.5692 no . .
O4 H32C 3.2418 no . .
O5 H13 3.3165 no . .
O5 H14C 2.9457 no . .
O5 H27A 2.6165 no . .
O5 H27B 2.5581 no . .
O5 H27C 3.2253 no . .
O5 H29A 3.1154 no . .
O5 H31A 2.5697 no . .
O5 H31B 3.2355 no . .
O5 H31C 2.6385 no . .
O6 H8A 2.3545 no . .
O6 H8B 3.4677 no . .
O6 H24A 2.5846 no . .
O6 H24B 3.2484 no . .
O6 H24C 2.6339 no . .
O6 H29A 2.5925 no . .
O6 H29B 2.5749 no . .
O6 H29C 3.2342 no . .
O6 H30A 2.7908 no . .
N7 H8A 2.9773 no . .
N7 H8B 3.0179 no . .
N7 H9 3.2030 no . .
N7 H25 3.2071 no . .
N7 H31C 3.3328 no . .
C8 H9 2.7956 no . .
C9 H8A 2.8785 no . .
C9 H8B 2.8466 no . .
C9 H25 3.2369 no . .
C10 H13 3.1678 no . .
C10 H20 3.2340 no . .
C11 H14C 3.2958 no . .
C12 H22C 3.2252 no . .
C12 H26A 2.9112 no . .
C12 H26C 2.7038 no . .
C12 H28A 2.6739 no . .
C12 H28B 2.6798 no . .
C12 H28C 3.3221 no . .
C13 H20 3.2266 no . .
C13 H31C 2.9280 no . .
C14 H21A 2.6165 no . .
C14 H21B 3.3157 no . .
C14 H21C 2.7210 no . .
C14 H27B 2.5668 no . .
C14 H27C 2.9554 no . .
C14 H28A 3.4027 no . .
C15 H12A 2.8144 no . .
C15 H12B 2.7314 no . .
C15 H12C 3.3946 no . .
C15 H28A 3.3882 no . .
C15 H28B 2.8268 no . .
C15 H28C 2.7016 no . .
C16 H22A 3.3993 no . .
C16 H22B 2.7846 no . .
C16 H22C 2.7726 no . .
C16 H26A 2.6893 no . .
C16 H26B 3.3829 no . .
C16 H26C 2.8272 no . .
C17 H13 3.5364 no . .
C17 H14A 3.3978 no . .
C17 H14B 2.8221 no . .
C17 H14C 2.7048 no . .
C17 H21A 3.4234 no . .
C17 H21B 2.7937 no . .
C17 H21C 2.8045 no . .
C18 H13 3.5248 no . .
C18 H27A 3.4199 no . .
C18 H27B 2.7804 no . .
C18 H27C 2.8042 no . .
C18 H31A 3.4115 no . .
C18 H31B 2.8615 no . .
C18 H31C 2.7178 no . .
C19 H24A 2.7759 no . .
C19 H24B 2.8181 no . .
C19 H24C 3.4111 no . .
C19 H29A 2.6926 no . .
C19 H29B 3.3860 no . .
C19 H29C 2.8325 no . .
C20 H13 3.2248 no . .
C21 H14A 2.6613 no . .
C21 H14B 2.6736 no . .
C21 H14C 3.3188 no . .
C21 H27C 3.3801 no . .
C21 H31B 2.7506 no . .
C21 H31C 2.8198 no . .
C22 H12B 3.2014 no . .
C22 H26A 3.3135 no . .
C22 H26B 2.6673 no . .
C22 H26C 2.6683 no . .
C22 H28B 2.7156 no . .
C22 H28C 2.9373 no . .
C23 H30A 2.6689 no . .
C23 H30B 3.3827 no . .
C23 H30C 2.8695 no . .
C23 H32A 3.4056 no . .
C23 H32B 2.7855 no . .
C23 H32C 2.7899 no . .
C24 H29A 3.3159 no . .
C24 H29B 2.6616 no . .
C24 H29C 2.6733 no . .
C24 H30A 2.8716 no . .
C24 H30C 2.7997 no . .
C24 H32C 3.2897 no . .
C25 H9 3.2378 no . .
C26 H12A 2.6610 no . .
C26 H12B 2.9682 no . .
C26 H22A 2.5968 no . .
C26 H22B 3.3099 no . .
C26 H22C 2.7388 no . .
C27 H14B 2.6763 no . .
C27 H14C 2.8143 no . .
C27 H21C 3.3776 no . .
C27 H29A 3.0665 no . .
C27 H31A 2.6672 no . .
C27 H31B 2.6387 no . .
C27 H31C 3.3118 no . .
C27 H32B 3.5593 no . .
C28 H12A 3.3110 no . .
C28 H12B 2.7872 no . .
C28 H12C 2.5742 no . .
C28 H14A 3.1396 no . .
C28 H22B 2.6257 no . .
C28 H22C 3.0505 no . .
C29 H24A 3.3145 no . .
C29 H24B 2.7143 no . .
C29 H24C 2.6200 no . .
C29 H27B 3.5532 no . .
C29 H32B 2.6202 no . .
C29 H32C 3.0574 no . .
C30 H24A 2.6082 no . .
C30 H24B 3.1107 no . .
C30 H32A 2.6067 no . .
C30 H32B 3.3167 no . .
C30 H32C 2.7433 no . .
C31 H13 3.1720 no . .
C31 H21B 2.6207 no . .
C31 H21C 2.9689 no . .
C31 H27A 2.6055 no . .
C31 H27B 3.3098 no . .
C31 H27C 2.7015 no . .
C32 H24B 3.3068 no . .
C32 H27B 3.4519 no . .
C32 H29A 2.9123 no . .
C32 H29C 2.7323 no . .
C32 H30A 3.3189 no . .
C32 H30B 2.7023 no . .
C32 H30C 2.6494 no . .
B33 H8A 3.1303 no . .
B33 H8B 3.3176 no . .
B33 H13 2.8262 no . .
B33 H14A 3.5451 no . .
B33 H14C 2.9150 no . .
B33 H27B 3.5494 no . .
B33 H31C 3.1455 no . .
B34 H8A 3.2994 no . .
B34 H8B 2.5324 no . .
B34 H12A 3.5859 no . .
B34 H14C 3.3794 no . .
B34 H26A 2.8088 no . .
B34 H26B 3.4524 no . .
B34 H28A 3.5020 no . .
B34 H28C 2.8583 no . .
B35 H8A 2.5202 no . .
B35 H8B 3.1379 no . .
B35 H14C 3.1127 no . .
B35 H24A 3.5930 no . .
B35 H27B 3.5577 no . .
B35 H29A 2.9013 no . .
B35 H29B 3.5241 no . .
B35 H30A 2.8155 no . .
B35 H30B 3.3862 no . .
H8A H9 2.8990 no . .
H8B H9 2.8531 no . .
H9 H20 2.3186 no . .
H12A H26A 2.4172 no . .
H12A H26C 2.4597 no . .
H12A H28A 3.4823 no . .
H12A H28B 3.5886 no . .
H12B H22C 2.7320 no . .
H12B H26A 3.2249 no . .
H12B H26C 2.5105 no . .
H12B H28A 3.1038 no . .
H12B H28B 2.6336 no . .
H12C H28A 2.4000 no . .
H12C H28B 2.7963 no . .
H12C H28C 3.4724 no . .
H13 H21B 3.0400 no . .
H13 H25 2.3041 no . .
H13 H31A 3.5908 no . .
H13 H31C 2.3049 no . .
H14A H21A 2.4298 no . .
H14A H21B 3.5097 no . .
H14A H21C 3.0095 no . .
H14A H27B 3.5115 no . .
H14A H28A 2.5212 no . .
H14A H28C 3.0015 no . .
H14B H21A 2.8730 no . .
H14B H21B 3.5687 no . .
H14B H21C 2.5549 no . .
H14B H27B 2.4175 no . .
H14B H27C 2.4922 no . .
H14C H21A 3.5020 no . .
H14C H21C 3.5864 no . .
H14C H27B 2.2579 no . .
H14C H27C 3.1498 no . .
H14C H28A 3.5639 no . .
H20 H25 2.3386 no . .
H21B H31A 3.5640 no . .
H21B H31B 2.5234 no . .
H21B H31C 2.2751 no . .
H21C H27C 2.9565 no . .
H21C H31B 2.5389 no . .
H21C H31C 3.1261 no . .
H22A H26A 3.4880 no . .
H22A H26B 2.4206 no . .
H22A H26C 2.8371 no . .
H22B H26B 3.5017 no . .
H22B H26C 3.5701 no . .
H22B H28A 3.5772 no . .
H22B H28B 2.4005 no . .
H22B H28C 2.4112 no . .
H22C H26A 3.5948 no . .
H22C H26B 3.0461 no . .
H22C H26C 2.5736 no . .
H22C H28B 2.5998 no . .
H22C H28C 3.3141 no . .
H24A H29B 3.5130 no . .
H24A H29C 3.5666 no . .
H24A H30A 2.3167 no . .
H24A H30B 3.5569 no . .
H24A H30C 2.4599 no . .
H24B H29A 3.5800 no . .
H24B H29B 3.0025 no . .
H24B H29C 2.5487 no . .
H24B H30A 3.2882 no . .
H24B H30C 2.7196 no . .
H24B H32C 2.8532 no . .
H24C H29A 3.5036 no . .
H24C H29B 2.4352 no . .
H24C H29C 2.8805 no . .
H27A H29A 2.7109 no . .
H27A H31A 2.4360 no . .
H27A H31B 2.8313 no . .
H27A H31C 3.5008 no . .
H27B H29A 2.6476 no . .
H27B H31A 3.5159 no . .
H27B H31B 3.5392 no . .
H27B H32B 2.6947 no . .
H27C H31A 3.0142 no . .
H27C H31B 2.5081 no . .
H27C H31C 3.5605 no . .
H29A H32B 2.3779 no . .
H29A H32C 3.2942 no . .
H29B H32B 3.5709 no . .
H29C H32B 2.4196 no . .
H29C H32C 2.6174 no . .
H30A H32A 3.5074 no . .
H30A H32C 3.5846 no . .
H30B H32A 2.4646 no . .
H30B H32B 3.5303 no . .
H30B H32C 3.0883 no . .
H30C H32A 2.8073 no . .
H30C H32B 3.5554 no . .
H30C H32C 2.5538 no . .
O1 H21A 3.1752 no . 4_575
O1 H21C 3.2549 no . 4_575
O1 H24B 3.3901 no . 1_565
O2 H12C 2.8341 no . 3_776
O3 H24B 3.1077 no . 1_565
O5 H9 3.1434 no . 3_676
O5 H20 2.5901 no . 3_676
O6 H20 2.9119 no . 3_676
O6 H25 3.1162 no . 3_676
O6 H27C 3.1069 no . 4_565
N7 H9 3.4463 no . 3_676
N7 H20 3.5798 no . 3_676
C8 H20 3.5353 no . 3_676
C9 H21B 3.0357 no . 4_575
C9 H21C 3.3481 no . 4_575
C9 H31A 3.4791 no . 3_676
C9 H31B 3.5388 no . 4_575
C10 H20 3.5517 no . 3_676
C10 H21B 3.5987 no . 4_575
C10 H21C 3.4559 no . 4_575
C12 H12C 3.0732 no . 3_776
C12 H14A 3.0247 no . 3_776
C12 H14B 3.4006 no . 3_776
C12 H14C 3.2035 no . 3_776
C12 H22A 3.5179 no . 2_746
C12 H28A 3.3099 no . 3_776
C13 H9 3.4020 no . 3_676
C13 H24B 3.5836 no . 1_565
C13 H24C 3.2839 no . 1_565
C13 H27A 3.5735 no . 2_655
C14 H12A 3.2508 no . 3_776
C14 H12B 3.1623 no . 3_776
C14 H12C 3.2008 no . 3_776
C14 H22A 2.9854 no . 4_574
C16 H12C 3.2826 no . 3_776
C20 H8A 3.0845 no . 3_676
C20 H21B 3.5736 no . 4_575
C20 H29B 3.2850 no . 3_676
C20 H31B 3.0241 no . 4_575
C21 H8B 3.5642 no . 4_574
C21 H9 3.5275 no . 4_574
C21 H22A 3.4539 no . 4_574
C21 H29C 3.4320 no . 1_565
C22 H12A 3.1210 no . 2_756
C22 H14A 3.3643 no . 4_575
C22 H14B 3.3752 no . 4_575
C22 H24A 3.3027 no . 1_565
C22 H26A 3.3078 no . 2_756
C22 H26C 3.3202 no . 2_756
C22 H30C 3.2521 no . 1_565
C24 H14B 3.5603 no . 4_565
C24 H21C 3.2784 no . 4_565
C24 H22B 3.0946 no . 1_545
C24 H27C 3.1916 no . 4_565
C24 H28C 3.4067 no . 1_545
C25 H8A 2.9230 no . 3_676
C25 H24C 3.5185 no . 1_565
C25 H27A 3.3940 no . 2_655
C25 H29B 3.5697 no . 3_676
C25 H31B 3.5018 no . 4_575
C26 H22C 3.0128 no . 2_746
C26 H32A 3.2496 no . 4_565
C26 H32C 3.4993 no . 4_565
C27 H8A 3.4182 no . 4_564
C27 H25 3.2739 no . 2_645
C28 H12C 3.4527 no . 3_776
C28 H24B 3.5156 no . 1_565
C28 H30B 3.4661 no . 3_776
C28 H30C 3.0571 no . 1_565
C28 H32C 3.5225 no . 1_565
C29 H20 3.0546 no . 3_676
C29 H31A 3.1606 no . 2_645
C29 H31B 3.6000 no . 2_645
C30 H22B 3.1466 no . 1_545
C30 H26C 3.2507 no . 2_746
C30 H28B 3.4766 no . 1_545
C30 H28C 3.5969 no . 1_545
C31 H9 3.2686 no . 3_676
C31 H20 3.4711 no . 4_574
C31 H29B 3.0970 no . 2_655
C32 H21A 3.5605 no . 1_545
C32 H26B 2.9390 no . 4_564
B33 H20 3.4204 no . 3_676
B35 H20 3.3447 no . 3_676
H8A C20 3.0845 no . 3_676
H8A C25 2.9230 no . 3_676
H8A C27 3.4182 no . 4_565
H8A H20 3.0483 no . 3_676
H8A H25 2.8100 no . 3_676
H8A H27A 3.1237 no . 4_565
H8A H27B 3.4222 no . 4_565
H8A H27C 3.1501 no . 4_565
H8B C21 3.5642 no . 4_575
H8B H21A 3.2029 no . 4_575
H8B H21B 3.4517 no . 4_575
H8B H21C 3.4587 no . 4_575
H8B H32B 2.9829 no . 4_565
H9 O5 3.1434 no . 3_676
H9 N7 3.4463 no . 3_676
H9 C13 3.4020 no . 3_676
H9 C21 3.5275 no . 4_575
H9 C31 3.2686 no . 3_676
H9 H21B 2.7893 no . 4_575
H9 H21C 3.5195 no . 4_575
H9 H29C 3.5053 no . 4_565
H9 H31A 2.6235 no . 3_676
H9 H31C 3.1901 no . 3_676
H12A C14 3.2508 no . 3_776
H12A C22 3.1210 no . 2_746
H12A H12C 3.2728 no . 3_776
H12A H14A 2.7089 no . 3_776
H12A H14B 3.2019 no . 3_776
H12A H14C 3.3360 no . 3_776
H12A H22A 2.6706 no . 2_746
H12A H22B 3.4777 no . 2_746
H12A H22C 2.7863 no . 2_746
H12A H28A 2.9633 no . 3_776
H12B C14 3.1623 no . 3_776
H12B H14A 3.0630 no . 3_776
H12B H14B 2.9868 no . 3_776
H12B H14C 2.9016 no . 3_776
H12B H32A 3.1847 no . 3_776
H12C O2 2.8341 no . 3_776
H12C C12 3.0732 no . 3_776
H12C C14 3.2008 no . 3_776
H12C C16 3.2826 no . 3_776
H12C C28 3.4527 no . 3_776
H12C H12A 3.2728 no . 3_776
H12C H12C 2.3900 no . 3_776
H12C H14A 2.7985 no . 3_776
H12C H14B 3.4700 no . 3_776
H12C H14C 2.8613 no . 3_776
H12C H28A 2.7732 no . 3_776
H12C H30B 3.5814 no . 3_776
H13 H24B 3.4628 no . 1_565
H13 H24C 3.3339 no . 1_565
H13 H27A 3.1590 no . 2_655
H13 H29B 3.2231 no . 1_565
H13 H29C 3.1791 no . 1_565
H13 H31A 3.2889 no . 2_655
H14A C12 3.0247 no . 3_776
H14A C22 3.3643 no . 4_574
H14A H12A 2.7089 no . 3_776
H14A H12B 3.0630 no . 3_776
H14A H12C 2.7985 no . 3_776
H14A H22A 2.4414 no . 4_574
H14B C12 3.4006 no . 3_776
H14B C22 3.3752 no . 4_574
H14B C24 3.5603 no . 4_564
H14B H12A 3.2019 no . 3_776
H14B H12B 2.9868 no . 3_776
H14B H12C 3.4700 no . 3_776
H14B H22A 2.7042 no . 4_574
H14B H22B 3.1865 no . 4_574
H14B H24A 2.7195 no . 4_564
H14C C12 3.2035 no . 3_776
H14C H12A 3.3360 no . 3_776
H14C H12B 2.9016 no . 3_776
H14C H12C 2.8613 no . 3_776
H20 O5 2.5901 no . 3_676
H20 O6 2.9119 no . 3_676
H20 N7 3.5798 no . 3_676
H20 C8 3.5353 no . 3_676
H20 C10 3.5517 no . 3_676
H20 C29 3.0546 no . 3_676
H20 C31 3.4711 no . 4_575
H20 B33 3.4204 no . 3_676
H20 B35 3.3447 no . 3_676
H20 H8A 3.0483 no . 3_676
H20 H29A 2.7855 no . 3_676
H20 H29B 2.5940 no . 3_676
H20 H31B 2.8729 no . 4_575
H20 H31C 3.3113 no . 4_575
H21A O1 3.1752 no . 4_574
H21A C32 3.5605 no . 1_565
H21A H8B 3.2029 no . 4_574
H21A H22A 2.9052 no . 4_574
H21A H26B 3.1626 no . 4_574
H21A H29C 3.1564 no . 1_565
H21A H32B 3.4635 no . 1_565
H21A H32C 2.8084 no . 1_565
H21B C9 3.0357 no . 4_574
H21B C10 3.5987 no . 4_574
H21B C20 3.5736 no . 4_574
H21B H8B 3.4517 no . 4_574
H21B H9 2.7893 no . 4_574
H21B H29C 2.8554 no . 1_565
H21C O1 3.2549 no . 4_574
H21C C9 3.3481 no . 4_574
H21C C10 3.4559 no . 4_574
H21C C24 3.2784 no . 4_564
H21C H8B 3.4587 no . 4_574
H21C H9 3.5195 no . 4_574
H21C H22A 3.3153 no . 4_574
H21C H24A 2.9973 no . 4_564
H21C H24B 3.5095 no . 4_564
H21C H24C 2.8365 no . 4_564
H22A C12 3.5179 no . 2_756
H22A C14 2.9854 no . 4_575
H22A C21 3.4539 no . 4_575
H22A H12A 2.6706 no . 2_756
H22A H14A 2.4414 no . 4_575
H22A H14B 2.7042 no . 4_575
H22A H21A 2.9052 no . 4_575
H22A H21C 3.3153 no . 4_575
H22A H24A 3.3607 no . 1_565
H22A H26A 3.5592 no . 2_756
H22A H26C 3.5339 no . 2_756
H22A H28A 3.5352 no . 4_575
H22B C24 3.0946 no . 1_565
H22B C30 3.1466 no . 1_565
H22B H12A 3.4777 no . 2_756
H22B H14B 3.1865 no . 4_575
H22B H24A 2.4704 no . 1_565
H22B H24B 2.8624 no . 1_565
H22B H26A 3.5732 no . 2_756
H22B H26C 3.1799 no . 2_756
H22B H30A 3.0932 no . 1_565
H22B H30C 2.3829 no . 1_565
H22C C26 3.0128 no . 2_756
H22C H12A 2.7863 no . 2_756
H22C H26A 2.4424 no . 2_756
H22C H26B 3.4947 no . 2_756
H22C H26C 2.7580 no . 2_756
H22C H30C 3.3631 no . 1_565
H24A C22 3.3027 no . 1_545
H24A H14B 2.7195 no . 4_565
H24A H21C 2.9973 no . 4_565
H24A H22A 3.3607 no . 1_545
H24A H22B 2.4704 no . 1_545
H24A H27C 2.8730 no . 4_565
H24A H28C 3.4471 no . 1_545
H24B O1 3.3901 no . 1_545
H24B O3 3.1077 no . 1_545
H24B C13 3.5836 no . 1_545
H24B C28 3.5156 no . 1_545
H24B H13 3.4628 no . 1_545
H24B H21C 3.5095 no . 4_565
H24B H22B 2.8624 no . 1_545
H24B H28C 2.5961 no . 1_545
H24C C13 3.2839 no . 1_545
H24C C25 3.5185 no . 1_545
H24C H13 3.3339 no . 1_545
H24C H21C 2.8365 no . 4_565
H24C H25 3.4372 no . 3_676
H24C H27C 2.7520 no . 4_565
H24C H31B 3.4071 no . 4_565
H25 O6 3.1162 no . 3_676
H25 C27 3.2739 no . 2_655
H25 H8A 2.8100 no . 3_676
H25 H24C 3.4372 no . 3_676
H25 H27A 2.8244 no . 2_655
H25 H27C 2.8445 no . 2_655
H25 H29B 3.1501 no . 3_676
H25 H31A 3.5887 no . 2_655
H25 H31B 3.4037 no . 2_655
H26A C22 3.3078 no . 2_746
H26A H22A 3.5592 no . 2_746
H26A H22B 3.5732 no . 2_746
H26A H22C 2.4424 no . 2_746
H26A H32A 3.0825 no . 4_565
H26B C32 2.9390 no . 4_565
H26B H21A 3.1626 no . 4_575
H26B H22C 3.4947 no . 2_746
H26B H32A 2.6106 no . 4_565
H26B H32B 3.1572 no . 4_565
H26B H32C 2.5934 no . 4_565
H26C C22 3.3202 no . 2_746
H26C C30 3.2507 no . 2_756
H26C H22A 3.5339 no . 2_746
H26C H22B 3.1799 no . 2_746
H26C H22C 2.7580 no . 2_746
H26C H30A 2.9523 no . 2_756
H26C H30B 3.1454 no . 2_756
H26C H30C 3.1087 no . 2_756
H27A C13 3.5735 no . 2_645
H27A C25 3.3940 no . 2_645
H27A H8A 3.1237 no . 4_564
H27A H13 3.1590 no . 2_645
H27A H25 2.8244 no . 2_645
H27A H31C 3.3784 no . 2_645
H27B H8A 3.4222 no . 4_564
H27C O6 3.1069 no . 4_564
H27C C24 3.1916 no . 4_564
H27C H8A 3.1501 no . 4_564
H27C H24A 2.8730 no . 4_564
H27C H24C 2.7520 no . 4_564
H27C H25 2.8445 no . 2_645
H28A C12 3.3099 no . 3_776
H28A H12A 2.9633 no . 3_776
H28A H12C 2.7732 no . 3_776
H28A H22A 3.5352 no . 4_574
H28A H30B 3.0302 no . 3_776
H28A H32C 3.5652 no . 1_565
H28B C30 3.4766 no . 1_565
H28B H30B 3.0040 no . 3_776
H28B H30C 2.5522 no . 1_565
H28B H32A 3.0813 no . 3_776
H28B H32C 3.5380 no . 1_565
H28C C24 3.4067 no . 1_565
H28C C30 3.5969 no . 1_565
H28C H24A 3.4471 no . 1_565
H28C H24B 2.5961 no . 1_565
H28C H30C 2.6970 no . 1_565
H28C H32C 2.9355 no . 1_565
H29A H20 2.7855 no . 3_676
H29A H31A 3.2330 no . 2_645
H29A H31C 3.4788 no . 2_645
H29B C20 3.2850 no . 3_676
H29B C25 3.5697 no . 3_676
H29B C31 3.0970 no . 2_645
H29B H13 3.2231 no . 1_545
H29B H20 2.5940 no . 3_676
H29B H25 3.1501 no . 3_676
H29B H31A 2.6514 no . 2_645
H29B H31B 2.8282 no . 2_645
H29B H31C 3.3467 no . 2_645
H29C C21 3.4320 no . 1_545
H29C H9 3.5053 no . 4_564
H29C H13 3.1791 no . 1_545
H29C H21A 3.1564 no . 1_545
H29C H21B 2.8554 no . 1_545
H29C H31A 3.0963 no . 2_645
H30A H22B 3.0932 no . 1_545
H30A H26C 2.9523 no . 2_746
H30B C28 3.4661 no . 3_776
H30B H12C 3.5814 no . 3_776
H30B H26C 3.1454 no . 2_746
H30B H28A 3.0302 no . 3_776
H30B H28B 3.0040 no . 3_776
H30C C22 3.2521 no . 1_545
H30C C28 3.0571 no . 1_545
H30C H22B 2.3829 no . 1_545
H30C H22C 3.3631 no . 1_545
H30C H26C 3.1087 no . 2_746
H30C H28B 2.5522 no . 1_545
H30C H28C 2.6970 no . 1_545
H31A C9 3.4791 no . 3_676
H31A C29 3.1606 no . 2_655
H31A H9 2.6235 no . 3_676
H31A H13 3.2889 no . 2_645
H31A H25 3.5887 no . 2_645
H31A H29A 3.2330 no . 2_655
H31A H29B 2.6514 no . 2_655
H31A H29C 3.0963 no . 2_655
H31B C9 3.5388 no . 4_574
H31B C20 3.0241 no . 4_574
H31B C25 3.5018 no . 4_574
H31B C29 3.6000 no . 2_655
H31B H20 2.8729 no . 4_574
H31B H24C 3.4071 no . 4_564
H31B H25 3.4037 no . 2_645
H31B H29B 2.8282 no . 2_655
H31C H9 3.1901 no . 3_676
H31C H20 3.3113 no . 4_574
H31C H27A 3.3784 no . 2_655
H31C H29A 3.4788 no . 2_655
H31C H29B 3.3467 no . 2_655
H32A C26 3.2496 no . 4_564
H32A H12B 3.1847 no . 3_776
H32A H26A 3.0825 no . 4_564
H32A H26B 2.6106 no . 4_564
H32A H28B 3.0813 no . 3_776
H32B H8B 2.9829 no . 4_564
H32B H21A 3.4635 no . 1_545
H32B H26B 3.1572 no . 4_564
H32C C26 3.4993 no . 4_564
H32C C28 3.5225 no . 1_545
H32C H21A 2.8084 no . 1_545
H32C H26B 2.5934 no . 4_564
H32C H28A 3.5652 no . 1_545
H32C H28B 3.5380 no . 1_545
H32C H28C 2.9355 no . 1_545

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one
# structure analysis in the CIF.

#==============================================================================
# End of CIF
#==============================================================================


