# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

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

data_global
_audit_block_doi                 10.5517/ccdc.csd.cc1pzhnt
_database_code_depnum_ccdc_archive 'CCDC 1578447'
_audit_update_record             
;
2017-10-06 deposited with the CCDC.
2018-01-29 downloaded from the CCDC.
;
#===================================================================

# 0. AUDIT DETAILS

_audit_creation_date             2017-07-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7

#===================================================================
# 5. CHEMICAL DATA
#===================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C46 H48 B4 N2 Na2 O8), C4 O'
_chemical_formula_sum            'C27 H32 B2 N Na O5'
_chemical_formula_weight         495.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

#===================================================================
# 6. CRYSTAL DATA
#===================================================================

_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, z'

_cell_length_a                   14.245(2)
_cell_length_b                   17.905(2)
_cell_length_c                   11.3809(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2902.9(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1711
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      60.3680
_cell_measurement_theta_min      3.9660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8843
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        61.167
_diffrn_reflns_theta_max         61.167
_diffrn_reflns_theta_min         3.965
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00 -10.00   1.00    7.50    --  -40.01 -57.00  90.00  102
  2  ω      1.00  48.00   1.00    7.50    --   40.01 -99.00  30.00   47
  3  ω     44.00  71.00   1.00    7.50    --   40.01 -99.00 -90.00   27
  4  ω      9.00  38.00   1.00   30.00    --   89.16 -95.00  60.00   29
  5  ω     65.00  90.00   1.00   30.00    --   89.16  45.00 -60.00   25
  6  ω    101.00 154.00   1.00   30.00    --   89.16  45.00 -60.00   53
  7  ω    100.00 158.00   1.00   30.00    --   89.16 125.00-120.00   58
  8  ω     67.00 119.00   1.00   30.00    --   89.16-125.00-150.00   52
  9  ω     66.00 156.00   1.00   30.00    --   89.16  45.00   0.00   90
 10  ω     10.00 119.00   1.00   30.00    --   89.16 -77.00-150.00  109
;

#===================================================================
# 7. EXPERIMENTAL DATA
#===================================================================

_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0763500000
_diffrn_orient_matrix_UB_12      -0.0608844000
_diffrn_orient_matrix_UB_13      -0.0055280000
_diffrn_orient_matrix_UB_21      -0.0765544000
_diffrn_orient_matrix_UB_22      0.0605119000
_diffrn_orient_matrix_UB_23      0.0052128000
_diffrn_orient_matrix_UB_31      -0.0000009000
_diffrn_orient_matrix_UB_32      0.0045691000
_diffrn_orient_matrix_UB_33      -0.1353114000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1464
_reflns_number_total             2355
_reflns_odcompleteness_completeness 99.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08

#===================================================================
# 8. REFINEMENT DATA
#===================================================================

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         2355
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1286
_refine_ls_R_factor_gt           0.0895
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.157
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1622P)²+1.1767P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2458
_refine_ls_wR_factor_ref         0.2854
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?

#===================================================================
# 9. 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na01 Na 0.64497(16) 0.7500 0.5000 0.0723(7) Uani 1 2 d S T P . .
O02 O 0.5627(2) 0.80498(14) 0.3533(2) 0.0686(8) Uani 1 1 d . . . . .
O003 O 0.7059(2) 0.67408(17) 0.3503(2) 0.0784(9) Uani 1 1 d . . . . .
N004 N 0.4670(3) 0.7091(3) 0.2500 0.0696(13) Uani 1 2 d S T P . .
C005 C 0.2125(5) 0.5786(4) 0.2500 0.0797(17) Uani 1 2 d S T P . .
C006 C 0.2986(5) 0.6206(4) 0.2500 0.0778(17) Uani 1 2 d S T P . .
C007 C 0.4251(4) 0.6846(3) 0.1484(4) 0.0856(14) Uani 1 1 d . . . . .
H007 H 0.4529 0.6972 0.0771 0.103 Uiso 1 1 calc R . . . .
C008 C 0.3458(4) 0.6432(3) 0.1462(4) 0.0875(14) Uani 1 1 d . . . . .
H008 H 0.3212 0.6291 0.0738 0.105 Uiso 1 1 calc R . . . .
C009 C 0.7872(4) 0.6297(3) 0.3170(4) 0.0963(16) Uani 1 1 d . . . . .
B00A B 0.5611(5) 0.7548(4) 0.2500 0.0680(17) Uani 1 2 d S T P . .
B00C B 0.6577(5) 0.6972(4) 0.2500 0.0683(17) Uani 1 2 d S T P . .
C00D C 0.1669(4) 0.5550(3) 0.1464(5) 0.1006(16) Uani 1 1 d . . . . .
H00D H 0.1917 0.5696 0.0744 0.121 Uiso 1 1 calc R . . . .
C00E C 0.0479(6) 0.4892(5) 0.2500 0.117(3) Uani 1 2 d S T P . .
H00E H -0.0056 0.4594 0.2500 0.140 Uiso 1 2 calc RS T P . .
C00F C 0.0882(4) 0.5116(4) 0.1467(6) 0.115(2) Uani 1 1 d . . . . .
H00F H 0.0615 0.4971 0.0757 0.138 Uiso 1 1 calc R . . . .
C00I C 0.8071(15) 0.5682(11) 0.3830(11) 0.138(7) Uani 0.5 1 d . . . A 1
H00A H 0.7620 0.5298 0.3667 0.208 Uiso 0.5 1 calc GR . . A 1
H00B H 0.8046 0.5811 0.4648 0.208 Uiso 0.5 1 calc GR . . A 1
H00C H 0.8689 0.5505 0.3639 0.208 Uiso 0.5 1 calc GR . . A 1
C00J C 0.6907(7) 0.8879(6) 0.3002(7) 0.090(3) Uani 0.5 1 d . . . B 1
H00J H 0.7385 0.8909 0.3556 0.108 Uiso 0.5 1 calc R . . B 1
C00K C 0.4352(8) 0.8888(7) 0.3223(10) 0.111(4) Uani 0.5 1 d . . . B 2
H00G H 0.4039 0.8461 0.3572 0.133 Uiso 0.5 1 calc R . . B 2
H00H H 0.4140 0.9353 0.3572 0.133 Uiso 0.5 1 calc R . . B 2
C00L C 0.8648(9) 0.6967(10) 0.3372(13) 0.129(5) Uani 0.5 1 d . . . A 1
C00M C 1.0946(12) 0.7743(9) 0.327(2) 0.359(19) Uani 1 1 d . . . . .
O00N O 1.1752(14) 0.8664(11) 0.2500 0.403(16) Uani 1 2 d S T P . .
C00O C 1.145(2) 0.8182(12) 0.3491(19) 0.372(15) Uani 1 1 d . . . . .
C1 C 0.5608(6) 0.8798(3) 0.3134(4) 0.124(3) Uani 1 1 d . . . . .
C3 C 0.5366(15) 0.9326(13) 0.3855(16) 0.097(6) Uani 0.5 1 d . . . B 1
C10 C 0.5833(13) 0.9385(12) 0.4068(17) 0.089(5) Uani 0.5 1 d . . . B 2
H10A H 0.6486 0.9356 0.4270 0.134 Uiso 0.5 1 calc GR . . B 2
H10B H 0.5459 0.9294 0.4755 0.134 Uiso 0.5 1 calc GR . . B 2
H10C H 0.5695 0.9873 0.3765 0.134 Uiso 0.5 1 calc GR . . B 2
C0AA C 0.8672(8) 0.6367(9) 0.3996(10) 0.098(3) Uani 0.5 1 d . . . A 2
H0AA H 0.9213 0.6123 0.3669 0.147 Uiso 0.5 1 calc GR . . A 2
H0AB H 0.8512 0.6137 0.4731 0.147 Uiso 0.5 1 calc GR . . A 2
H0AC H 0.8810 0.6886 0.4122 0.147 Uiso 0.5 1 calc GR . . A 2
C2 C 0.7385(12) 0.5456(6) 0.3487(13) 0.111(4) Uani 0.5 1 d . . . A 2
H2A H 0.6838 0.5382 0.3009 0.167 Uiso 0.5 1 calc GR . . A 2
H2B H 0.7210 0.5443 0.4301 0.167 Uiso 0.5 1 calc GR . . A 2
H2C H 0.7832 0.5067 0.3330 0.167 Uiso 0.5 1 calc GR . . A 2


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

#==================================================================
# 10. MOLECULAR GEOMETRY
#===================================================================

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
Na01 O02 2.264(3) 4_566 ?
Na01 O02 2.264(3) . ?
Na01 O003 2.346(3) . ?
Na01 O003 2.346(3) 4_566 ?
Na01 B00A 3.087(3) 7_576 ?
Na01 B00A 3.087(3) . ?
Na01 B00C 3.003(2) . ?
Na01 B00C 3.003(2) 7_576 ?
O02 B00A 1.480(5) . ?
O02 C1 1.415(6) . ?
O003 C009 1.454(6) . ?
O003 B00C 1.395(5) . ?
N004 C007 1.373(5) . ?
N004 C007 1.373(5) 6_556 ?
N004 B00A 1.570(9) . ?
C005 C006 1.440(9) . ?
C005 C00D 1.411(6) . ?
C005 C00D 1.411(6) 6_556 ?
C006 C008 1.418(6) . ?
C006 C008 1.418(6) 6_556 ?
C007 H007 0.9300 . ?
C007 C008 1.352(7) . ?
C008 H008 0.9300 . ?
C009 C009 1.525(9) 6_556 ?
C009 C00I 1.363(14) . ?
C009 C00L 1.647(16) . ?
C009 C0AA 1.483(11) . ?
C009 C2 1.697(15) . ?
B00A Na01 3.087(3) 6_556 ?
B00A O02 1.480(5) 6_556 ?
B00A B00C 1.719(10) . ?
B00C Na01 3.003(2) 6_556 ?
B00C O003 1.395(5) 6_556 ?
C00D H00D 0.9300 . ?
C00D C00F 1.363(8) . ?
C00E H00E 0.9300 . ?
C00E C00F 1.369(8) 6_556 ?
C00E C00F 1.369(8) . ?
C00F H00F 0.9300 . ?
C00I H00A 0.9600 . ?
C00I H00B 0.9600 . ?
C00I H00C 0.9600 . ?
C00J C00J 1.144(17) 6_556 ?
C00J H00J 0.9300 . ?
C00J C1 1.863(13) . ?
C00K C00K 1.65(2) 6_556 ?
C00K H00G 0.9700 . ?
C00K H00H 0.9700 . ?
C00K C1 1.798(13) . ?
C00L C00L 1.98(3) 6_556 ?
C00M C00M 1.75(5) 6_556 ?
C00M C00O 1.09(2) . ?
O00N C00O 1.49(2) . ?
O00N C00O 1.49(2) 6_556 ?
C1 C1 1.444(10) 6_556 ?
C1 C3 1.30(2) . ?
C1 C10 1.528(17) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?

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
O02 Na01 O02 117.69(17) 4_566 . ?
O02 Na01 O003 118.35(10) . 4_566 ?
O02 Na01 O003 84.72(9) 4_566 4_566 ?
O02 Na01 O003 84.72(9) . . ?
O02 Na01 O003 118.35(10) 4_566 . ?
O02 Na01 B00A 119.42(17) 4_566 . ?
O02 Na01 B00A 26.91(14) 4_566 7_576 ?
O02 Na01 B00A 119.42(17) . 7_576 ?
O02 Na01 B00A 26.91(14) . . ?
O02 Na01 B00C 126.35(15) 4_566 . ?
O02 Na01 B00C 57.97(14) . . ?
O02 Na01 B00C 126.35(15) . 7_576 ?
O02 Na01 B00C 57.97(14) 4_566 7_576 ?
O003 Na01 O003 136.56(18) . 4_566 ?
O003 Na01 B00A 142.79(14) . 7_576 ?
O003 Na01 B00A 59.34(14) . . ?
O003 Na01 B00A 59.34(14) 4_566 7_576 ?
O003 Na01 B00A 142.79(14) 4_566 . ?
O003 Na01 B00C 147.99(17) . 7_576 ?
O003 Na01 B00C 147.99(17) 4_566 . ?
O003 Na01 B00C 26.81(15) 4_566 7_576 ?
O003 Na01 B00C 26.81(15) . . ?
B00A Na01 B00A 134.5(3) . 7_576 ?
B00C Na01 B00A 32.75(19) 7_576 7_576 ?
B00C Na01 B00A 152.58(19) 7_576 . ?
B00C Na01 B00A 152.58(19) . 7_576 ?
B00C Na01 B00A 32.75(19) . . ?
B00C Na01 B00C 173.1(3) 7_576 . ?
B00A O02 Na01 109.3(3) . . ?
C1 O02 Na01 131.2(3) . . ?
C1 O02 B00A 108.6(3) . . ?
C009 O003 Na01 143.2(3) . . ?
B00C O003 Na01 103.9(3) . . ?
B00C O003 C009 110.0(4) . . ?
C007 N004 C007 114.7(5) . 6_556 ?
C007 N004 B00A 122.5(3) . . ?
C007 N004 B00A 122.5(3) 6_556 . ?
C00D C005 C006 123.3(3) 6_556 . ?
C00D C005 C006 123.3(3) . . ?
C00D C005 C00D 113.4(7) 6_556 . ?
C008 C006 C005 123.5(3) 6_556 . ?
C008 C006 C005 123.5(3) . . ?
C008 C006 C008 112.9(6) . 6_556 ?
N004 C007 H007 118.2 . . ?
C008 C007 N004 123.7(4) . . ?
C008 C007 H007 118.2 . . ?
C006 C008 H008 118.8 . . ?
C007 C008 C006 122.4(4) . . ?
C007 C008 H008 118.8 . . ?
O003 C009 C009 105.1(2) . 6_556 ?
O003 C009 C00L 95.8(6) . . ?
O003 C009 C0AA 113.7(6) . . ?
O003 C009 C2 96.0(6) . . ?
C009 C009 C00L 98.0(6) 6_556 . ?
C009 C009 C2 102.3(5) 6_556 . ?
C00I C009 O003 117.6(7) . . ?
C00I C009 C009 123.4(7) . 6_556 ?
C00I C009 C00L 111.8(12) . . ?
C0AA C009 C009 129.3(6) . 6_556 ?
C0AA C009 C2 104.7(9) . . ?
Na01 B00A Na01 134.3(3) 6_556 . ?
O02 B00A Na01 138.0(4) 6_556 . ?
O02 B00A Na01 138.0(4) . 6_556 ?
O02 B00A Na01 43.83(16) . . ?
O02 B00A Na01 43.82(16) 6_556 6_556 ?
O02 B00A O02 105.2(5) 6_556 . ?
O02 B00A N004 109.2(4) . . ?
O02 B00A N004 109.2(4) 6_556 . ?
O02 B00A B00C 110.6(4) . . ?
O02 B00A B00C 110.6(4) 6_556 . ?
N004 B00A Na01 108.41(15) . 6_556 ?
N004 B00A Na01 108.41(15) . . ?
N004 B00A B00C 111.7(5) . . ?
B00C B00A Na01 70.95(15) . 6_556 ?
B00C B00A Na01 70.95(15) . . ?
Na01 B00C Na01 142.6(2) . 6_556 ?
O003 B00C Na01 49.33(16) . . ?
O003 B00C Na01 153.9(4) . 6_556 ?
O003 B00C Na01 153.9(4) 6_556 . ?
O003 B00C Na01 49.33(16) 6_556 6_556 ?
O003 B00C O003 109.7(5) 6_556 . ?
O003 B00C B00A 124.9(3) . . ?
O003 B00C B00A 124.9(3) 6_556 . ?
B00A B00C Na01 76.30(15) . . ?
B00A B00C Na01 76.30(15) . 6_556 ?
C005 C00D H00D 118.4 . . ?
C00F C00D C005 123.2(6) . . ?
C00F C00D H00D 118.4 . . ?
C00F C00E H00E 120.8 6_556 . ?
C00F C00E H00E 120.8 . . ?
C00F C00E C00F 118.4(9) . 6_556 ?
C00D C00F C00E 121.0(7) . . ?
C00D C00F H00F 119.5 . . ?
C00E C00F H00F 119.5 . . ?
C009 C00I H00A 109.5 . . ?
C009 C00I H00B 109.5 . . ?
C009 C00I H00C 109.5 . . ?
H00A C00I H00B 109.5 . . ?
H00A C00I H00C 109.5 . . ?
H00B C00I H00C 109.5 . . ?
C00J C00J H00J 132.7 6_556 . ?
C00J C00J C1 94.6(3) 6_556 . ?
C1 C00J H00J 132.7 . . ?
C00K C00K H00G 114.2 6_556 . ?
C00K C00K H00H 114.2 6_556 . ?
C00K C00K C1 86.8(4) 6_556 . ?
H00G C00K H00H 111.3 . . ?
C1 C00K H00G 114.2 . . ?
C1 C00K H00H 114.2 . . ?
C009 C00L C00L 82.0(6) . 6_556 ?
C00O C00M C00M 103(2) . 6_556 ?
C00O O00N C00O 98.8(19) . 6_556 ?
C00M C00O O00N 116(2) . . ?
O02 C1 C00J 94.6(5) . . ?
O02 C1 C00K 94.9(6) . . ?
O02 C1 C1 108.7(2) . 6_556 ?
O02 C1 C10 115.1(9) . . ?
C1 C1 C00J 85.4(3) 6_556 . ?
C1 C1 C00K 93.2(4) 6_556 . ?
C1 C1 C10 134.1(9) 6_556 . ?
C3 C1 O02 119.4(10) . . ?
C3 C1 C00J 105.0(10) . . ?
C3 C1 C1 129.2(9) . 6_556 ?
C10 C1 C00K 96.2(9) . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C009 C0AA H0AA 109.5 . . ?
C009 C0AA H0AB 109.5 . . ?
C009 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C009 C2 H2A 109.5 . . ?
C009 C2 H2B 109.5 . . ?
C009 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.662
_oxdiff_exptl_absorpt_empirical_full_min 0.610
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_global_CCDC1
_audit_block_doi                 10.5517/ccdc.csd.cc1q78x4
_database_code_depnum_ccdc_archive 'CCDC 1585926'
_audit_update_record             
;
2017-11-16 deposited with the CCDC.
2018-01-29 downloaded from the CCDC.
;
#===================================================================

# 0. AUDIT DETAILS

_audit_creation_date             2017-05-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7

#===================================================================
# 5. CHEMICAL DATA
#===================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.25(C64 H78 B2 K2 N4 O8), 0.25(C64 H73 B2 K2 N4 O8)'
_chemical_formula_sum            'C32 H38 B K N2 O4'
_chemical_formula_weight         564.55
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.3892(10)
_cell_length_b                   40.276(5)
_cell_length_c                   12.9956(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.798(7)
_cell_angle_gamma                90
_cell_volume                     6483.9(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2855
_cell_measurement_temperature    175(1)
_cell_measurement_theta_max      66.2700
_cell_measurement_theta_min      4.7160
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.716
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0889
_diffrn_reflns_Laue_measured_fraction_full 0.817
_diffrn_reflns_Laue_measured_fraction_max 0.786
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17216
_diffrn_reflns_point_group_measured_fraction_full 0.566
_diffrn_reflns_point_group_measured_fraction_max 0.542
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.496
_diffrn_reflns_theta_min         3.568
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      175(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.817
_diffrn_measured_fraction_theta_max 0.786
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  29.00   1.00   13.95    --  -40.81  38.00 -30.00   40
  2  ω    -94.00 -34.00   1.00   13.95    --  -40.81 125.00-150.00   60
  3  ω   -112.00 -43.00   1.00   13.95    --  -40.81 -57.00  60.00   69
  4  ω     29.00 113.00   1.00   55.77    --  100.91-125.00-120.00   84
  5  ω     20.00 151.00   1.00   55.77    --  100.91   0.00  30.00  131
  6  ω    119.00 145.00   1.00   55.77    --  100.91 117.00-113.00   26
  7  ω    129.00 156.00   1.00   55.77    --  100.91 125.00-150.00   27
;

#===================================================================
# 7. EXPERIMENTAL DATA
#===================================================================

_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0428498000
_diffrn_orient_matrix_UB_12      0.0346683000
_diffrn_orient_matrix_UB_13      0.0280656000
_diffrn_orient_matrix_UB_21      0.1114733000
_diffrn_orient_matrix_UB_22      0.0150808000
_diffrn_orient_matrix_UB_23      -0.0227354000
_diffrn_orient_matrix_UB_31      -0.0348340000
_diffrn_orient_matrix_UB_32      0.0055926000
_diffrn_orient_matrix_UB_33      -0.1129967000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.358
_reflns_Friedel_fraction_full    0.307
_reflns_Friedel_fraction_max     0.290
_reflns_number_gt                8960
_reflns_number_total             13676
_reflns_odcompleteness_completeness 83.31
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99

#===================================================================
# 8. REFINEMENT DATA
#===================================================================

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 
;
 Flack x determined using 1704 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.437(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1465
_refine_ls_number_reflns         13676
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0683
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0829P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1631
_refine_ls_wR_factor_ref         0.1833
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00Q(H00Q), C013(H013), C014(H014), C016(H016), C01D(H01N), C01F(H01Q),
 C01V(H01V), C021(H021), C027(H027), C02P(H02R), C033(H033), C036(H036),
 C03M(H6AA)
2.b Secondary CH2 refined with riding coordinates:
 C049(H04D,H04E), C04C(H04F,H04G)
2.c Aromatic/amide H refined with riding coordinates:
 C00T(H00T), C00U(H00U), C00Z(H00Z), C011(H011), C018(H018), C01A(H01A),
 C01E(H01P), C01O(H01O), C01Q(H01S), C01R(H01R), C01U(H01X), C01Y(H01Y),
 C020(H020), C024(H024), C026(H026), C028(H028), C029(H029), C02E(H02E),
 C02J(H02J), C02K(H1AA), C02Q(H02S), C02R(H02T), C02S(H02U), C02T(H3AA),
 C02V(H02V), C02W(H02W), C02X(H02X), C030(H030), C031(H031), C034(H034),
 C035(H035), C038(H038), C039(H039), C03A(H03A), C03B(H03O), C03D(H03P),
 C03E(H03Q), C03G(H03G), C03H(H03H), C03I(H03I), C03J(H03Y), C03K(H03),
 C03L(H5AA), C03N(H03N), C03Q(H7AA), C03R(H03R), C03S(H03S), C03U(H03U),
 C03V(H8AA), C03X(H03X), C03Y(H9AA), C03Z(H03Z), C040(H040), C041(H041),
 C042(H042), C043(H043), C044(H044), C047(H047), C048(H048), C04A(H04O),
 C04B(H04P), C04D(H04H)
2.d Idealised Me refined as rotating group:
 C01B(H01K,H01L,H01M), C01N(H01B,H01C,H01D), C01P(H01E,H01F,H01G), C01S(H01T,
 H01U,H01W), C01W(H01H,H01I,H01J), C022(H02A,H02B,H02C), C023(H02Y,H,HA),
 C02A(H02Z,HB,HC), C02C(H02,HD,HE), C02F(H02D,H02F,H02G), C02H(H0AA,HF,HG),
 C02L(H02H,H02I,H02K), C02M(H02L,H02M,H02N), C02N(H2AA,HH,HI), C02O(H02O,H02P,
 H02Q), C02U(H4AA,HJ,HK), C032(H03K,H03L,H03M), C03F(H03T,H03V,H03W), C03T(H03B,
 H03C,H03D), C03W(H03E,H03F,H03J), C045(H04L,H04M,H04N), C046(H04A,H04B,H04C),
 C04E(H04I,H04J,H04K), C04H(H04Q,H04R,H04S)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

#===================================================================
# 9. 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K001 K 0.54151(18) 0.64997(6) 0.67494(13) 0.0493(5) Uani 1 1 d . . . . .
K002 K 0.96478(17) 0.34919(6) 0.91964(13) 0.0487(5) Uani 1 1 d . . . . .
K003 K 0.63194(18) 0.65021(5) 0.17990(12) 0.0510(5) Uani 1 1 d . . . . .
K004 K 0.87013(17) 0.35026(5) 0.41517(12) 0.0490(5) Uani 1 1 d . . . . .
O005 O 0.6318(5) 0.68855(15) 0.3469(4) 0.0438(14) Uani 1 1 d . . . . .
O006 O 0.5672(5) 0.69046(15) 0.5135(4) 0.0423(14) Uani 1 1 d . . . . .
O007 O 0.9624(5) 0.30962(15) 1.0850(4) 0.0428(14) Uani 1 1 d . . . . .
O008 O 0.5996(5) 0.68816(15) 0.0139(4) 0.0447(15) Uani 1 1 d . . . . .
O009 O 0.5368(5) 0.68746(16) -0.1556(4) 0.0468(15) Uani 1 1 d . . . . .
O00A O 0.8679(5) 0.31260(16) 0.5868(4) 0.0460(15) Uani 1 1 d . . . . .
O00B O 0.8999(5) 0.30833(16) 1.2514(4) 0.0459(15) Uani 1 1 d . . . . .
O00C O 0.9333(5) 0.30889(16) 0.7541(4) 0.0488(16) Uani 1 1 d . . . . .
O00D O 0.6567(6) 0.3331(2) 0.3988(5) 0.068(2) Uani 1 1 d . . . . .
N00E N 0.7848(6) 0.33526(18) 1.1048(5) 0.0438(17) Uani 1 1 d . . . . .
N00F N 0.9253(6) 0.36490(19) 1.1811(5) 0.0422(18) Uani 1 1 d . . . . .
N00G N 0.4529(6) 0.66275(18) 0.3699(5) 0.0419(17) Uani 1 1 d . . . . .
N00H N 1.0469(6) 0.3380(2) 0.6111(5) 0.0457(18) Uani 1 1 d . . . . .
N00I N 0.7114(6) 0.66070(18) -0.1301(5) 0.0458(18) Uani 1 1 d . . . . .
O00J O 0.8429(6) 0.6651(2) 0.1637(5) 0.068(2) Uani 1 1 d . . . . .
O00K O 0.7894(7) 0.5995(2) 0.2258(6) 0.074(2) Uani 1 1 d . . . . .
O00L O 1.1729(6) 0.3346(3) 0.8962(7) 0.088(3) Uani 1 1 d . . . . .
N00M N 0.5941(6) 0.63421(19) 0.4455(5) 0.0449(19) Uani 1 1 d . . . . .
N00N N 0.9069(6) 0.3662(2) 0.6917(6) 0.0485(19) Uani 1 1 d . . . . .
O00O O 0.7145(7) 0.3964(2) 0.4701(7) 0.088(3) Uani 1 1 d . . . . .
N00P N 0.5693(6) 0.6323(2) -0.0557(6) 0.0468(18) Uani 1 1 d . . . . .
C00Q C 0.7496(7) 0.6260(2) -0.1151(6) 0.046(2) Uani 1 1 d . . . . .
H00Q H 0.7926 0.6245 -0.0514 0.055 Uiso 1 1 calc R . . . .
O00R O 0.3877(7) 0.6001(3) 0.7247(7) 0.089(3) Uani 1 1 d . . . . .
C00S C 0.9525(7) 0.2775(2) 1.2358(6) 0.043(2) Uani 1 1 d . . . . .
C00T C 0.6265(9) 0.3244(3) 1.0072(7) 0.052(2) Uani 1 1 d . . . . .
H00T H 0.5734 0.3093 0.9872 0.062 Uiso 1 1 calc R . . . .
C00U C 0.8150(8) 0.6155(3) -0.2031(8) 0.054(2) Uani 1 1 d . . . . .
H00U H 0.8112 0.5935 -0.2249 0.065 Uiso 1 1 calc R . . . .
O00V O 1.1212(8) 0.3949(2) 0.9788(8) 0.089(3) Uani 1 1 d . . . . .
C00W C 0.5419(8) 0.3688(3) 0.8908(7) 0.053(3) Uani 1 1 d . . . . .
C00X C 0.4789(9) 0.7134(3) -0.1068(6) 0.051(3) Uani 1 1 d . . . . .
C00Y C 0.6870(8) 0.7156(2) 0.3971(6) 0.044(2) Uani 1 1 d . . . . .
C00Z C 0.7134(8) 0.3138(2) 1.0606(6) 0.047(2) Uani 1 1 d . . . . .
H00Z H 0.7251 0.2911 1.0677 0.056 Uiso 1 1 calc R . . . .
C010 C 0.8125(8) 0.2855(2) 0.6345(6) 0.047(2) Uani 1 1 d . . . . .
C011 C 1.1150(8) 0.3168(3) 0.5644(7) 0.050(2) Uani 1 1 d . . . . .
H011 H 1.1010 0.2942 0.5682 0.060 Uiso 1 1 calc R . . . .
C012 C 0.8796(8) 0.6364(3) -0.2528(7) 0.049(2) Uani 1 1 d . . . . .
C013 C 1.0158(8) 0.3768(2) 1.2342(7) 0.049(2) Uani 1 1 d . . . . .
H013 H 1.0841 0.3652 1.2228 0.058 Uiso 1 1 calc R . . . .
C014 C 0.7475(9) 0.3696(2) 1.1205(7) 0.049(2) Uani 1 1 d . . . . .
H014 H 0.7038 0.3709 1.1827 0.058 Uiso 1 1 calc R . . . .
C015 C 0.8798(8) 0.2779(2) 0.7325(7) 0.048(2) Uani 1 1 d . . . . .
C016 C 0.8204(8) 0.3779(2) 0.7423(7) 0.047(2) Uani 1 1 d . . . . .
H016 H 0.7520 0.3663 0.7291 0.056 Uiso 1 1 calc R . . . .
C017 C 0.5492(8) 0.7197(2) -0.0034(6) 0.047(2) Uani 1 1 d . . . . .
C018 C 0.5173(8) 0.3461(4) 0.8137(7) 0.067(3) Uani 1 1 d . . . . .
H018 H 0.5438 0.3246 0.8179 0.080 Uiso 1 1 calc R . . . .
C019 C 0.6149(8) 0.3588(2) 0.9805(7) 0.047(2) Uani 1 1 d . . . . .
C01A C 0.3811(8) 0.6837(3) 0.3267(7) 0.052(2) Uani 1 1 d . . . . .
H01A H 0.3934 0.7063 0.3350 0.062 Uiso 1 1 calc R . . . .
C01B C 0.6195(9) 0.3102(3) 0.3261(8) 0.066(3) Uani 1 1 d . . . . .
H01K H 0.5965 0.3218 0.2650 0.099 Uiso 1 1 calc GR . . . .
H01L H 0.5599 0.2981 0.3537 0.099 Uiso 1 1 calc GR . . . .
H01M H 0.6766 0.2951 0.3096 0.099 Uiso 1 1 calc GR . . . .
O01C O 0.3317(6) 0.6633(3) 0.6608(6) 0.083(3) Uani 1 1 d . . . . .
C01D C 1.0830(9) 0.3719(2) 0.6310(7) 0.047(2) Uani 1 1 d . . . . .
H01N H 1.1267 0.3725 0.6944 0.057 Uiso 1 1 calc R . . . .
C01E C 1.2043(7) 0.3273(3) 0.5114(7) 0.050(2) Uani 1 1 d . . . . .
H01P H 1.2572 0.3125 0.4906 0.060 Uiso 1 1 calc R . . . .
C01F C 0.9805(8) 0.3906(2) 0.6464(6) 0.045(2) Uani 1 1 d . . . . .
H01Q H 0.9516 0.3979 0.5795 0.054 Uiso 1 1 calc R . . . .
C01G C 1.0199(8) 0.2831(2) 1.1357(6) 0.043(2) Uani 1 1 d . . . . .
C01H C 0.5696(9) 0.5357(3) 0.0822(8) 0.057(3) Uani 1 1 d . . . . .
C01I C 0.9184(9) 0.4587(3) 1.3320(6) 0.050(2) Uani 1 1 d . . . . .
C01J C 0.8125(8) 0.4090(3) 0.7765(7) 0.054(2) Uani 1 1 d . . . . .
C01K C 0.6193(8) 0.7219(2) 0.4950(6) 0.046(2) Uani 1 1 d . . . . .
C01L C 0.8516(7) 0.3891(2) 1.1357(6) 0.0388(19) Uani 1 1 d . . . . .
C01M C 0.2832(8) 0.6392(2) 0.2431(6) 0.046(2) Uani 1 1 d . . . . .
C01N C 0.5342(9) 0.7480(2) 0.4801(8) 0.059(3) Uani 1 1 d . . . . .
H01B H 0.4975 0.7445 0.4155 0.089 Uiso 1 1 calc GR . . . .
H01C H 0.5674 0.7696 0.4803 0.089 Uiso 1 1 calc GR . . . .
H01D H 0.4833 0.7467 0.5350 0.089 Uiso 1 1 calc GR . . . .
C01O C 0.4779(8) 0.5904(3) 0.0415(8) 0.056(3) Uani 1 1 d . . . . .
H01O H 0.4165 0.5835 0.0760 0.068 Uiso 1 1 calc R . . . .
C01P C 0.6928(10) 0.7443(3) 0.3218(7) 0.064(3) Uani 1 1 d . . . . .
H01E H 0.7419 0.7388 0.2679 0.096 Uiso 1 1 calc GR . . . .
H01F H 0.7178 0.7638 0.3572 0.096 Uiso 1 1 calc GR . . . .
H01G H 0.6224 0.7483 0.2927 0.096 Uiso 1 1 calc GR . . . .
C01Q C 0.5833(9) 0.3552(4) 0.4405(10) 0.074(4) Uani 1 1 d . . . . .
H01S H 0.5101 0.3549 0.4241 0.089 Uiso 1 1 calc R . . . .
C01R C 0.9200(11) 0.6432(3) 0.2053(9) 0.071(3) Uani 1 1 d . . . . .
H01R H 0.9930 0.6435 0.1899 0.085 Uiso 1 1 calc R . . . .
C01S C 1.2108(10) 0.3089(3) 0.8345(8) 0.069(3) Uani 1 1 d . . . . .
H01T H 1.2504 0.2933 0.8762 0.103 Uiso 1 1 calc GR . . . .
H01U H 1.2571 0.3178 0.7828 0.103 Uiso 1 1 calc GR . . . .
H01W H 1.1507 0.2978 0.8020 0.103 Uiso 1 1 calc GR . . . .
C01T C 1.2120(7) 0.3624(3) 0.4896(6) 0.046(2) Uani 1 1 d . . . . .
C01U C 1.0219(8) 0.4074(3) 1.2688(7) 0.053(2) Uani 1 1 d . . . . .
H01X H 1.0868 0.4155 1.2956 0.064 Uiso 1 1 calc R . . . .
C01V C 0.4165(7) 0.6290(3) 0.3833(7) 0.045(2) Uani 1 1 d . . . . .
H01V H 0.3726 0.6278 0.4454 0.054 Uiso 1 1 calc R . . . .
C01W C 0.6349(9) 0.7460(3) -0.0147(8) 0.061(3) Uani 1 1 d . . . . .
H01H H 0.6802 0.7464 0.0458 0.091 Uiso 1 1 calc GR . . . .
H01I H 0.6011 0.7673 -0.0234 0.091 Uiso 1 1 calc GR . . . .
H01J H 0.6779 0.7412 -0.0737 0.091 Uiso 1 1 calc GR . . . .
C01X C 0.6036(9) 0.5689(3) 0.5182(7) 0.052(2) Uani 1 1 d . . . . .
C01Y C 0.8545(9) 0.4647(3) 0.9271(8) 0.064(3) Uani 1 1 d . . . . .
H01Y H 0.8134 0.4471 0.9514 0.077 Uiso 1 1 calc R . . . .
C01Z C 0.9476(8) 0.6261(3) -0.3383(7) 0.058(3) Uani 1 1 d . . . . .
C020 C 0.2898(9) 0.6742(3) 0.2704(7) 0.055(3) Uani 1 1 d . . . . .
H020 H 0.2363 0.6893 0.2514 0.066 Uiso 1 1 calc R . . . .
C021 C 0.6842(7) 0.6220(3) 0.4899(7) 0.048(2) Uani 1 1 d . . . . .
H021 H 0.7512 0.6341 0.4760 0.057 Uiso 1 1 calc R . . . .
C022 C 0.3635(8) 0.7027(3) -0.0858(8) 0.062(3) Uani 1 1 d . . . . .
H02A H 0.3288 0.6962 -0.1492 0.093 Uiso 1 1 calc GR . . . .
H02B H 0.3247 0.7208 -0.0559 0.093 Uiso 1 1 calc GR . . . .
H02C H 0.3641 0.6842 -0.0390 0.093 Uiso 1 1 calc GR . . . .
C023 C 0.8188(10) 0.2684(3) 0.8278(6) 0.061(3) Uani 1 1 d . . . . .
H02Y H 0.8689 0.2648 0.8837 0.092 Uiso 1 1 calc GR . . . .
H H 0.7788 0.2483 0.8150 0.092 Uiso 1 1 calc GR . . . .
HA H 0.7699 0.2859 0.8454 0.092 Uiso 1 1 calc GR . . . .
C024 C 0.8674(9) 0.6708(3) -0.2285(7) 0.057(3) Uani 1 1 d . . . . .
H024 H 0.9186 0.6860 -0.2503 0.068 Uiso 1 1 calc R . . . .
C025 C 0.9248(8) 0.4290(2) 1.2650(6) 0.046(2) Uani 1 1 d . . . . .
C026 C 0.7826(8) 0.6811(2) -0.1744(7) 0.052(2) Uani 1 1 d . . . . .
H026 H 0.7724 0.7038 -0.1671 0.063 Uiso 1 1 calc R . . . .
C027 C 0.5192(8) 0.6094(2) 0.4015(6) 0.047(2) Uani 1 1 d . . . . .
H027 H 0.5467 0.6022 0.3348 0.056 Uiso 1 1 calc R . . . .
C028 C 0.6066(13) 0.4815(4) 0.7086(10) 0.090(4) Uani 1 1 d . . . . .
H028 H 0.6061 0.4629 0.7513 0.109 Uiso 1 1 calc R . . . .
C029 C 0.6811(8) 0.3800(2) 1.0279(7) 0.051(2) Uani 1 1 d . . . . .
H029 H 0.6865 0.4016 1.0036 0.062 Uiso 1 1 calc R . . . .
C02A C 0.8077(10) 0.2568(3) 0.5592(7) 0.066(3) Uani 1 1 d . . . . .
H02Z H 0.7708 0.2637 0.4974 0.099 Uiso 1 1 calc GR . . . .
HB H 0.7696 0.2386 0.5895 0.099 Uiso 1 1 calc GR . . . .
HC H 0.8797 0.2499 0.5430 0.099 Uiso 1 1 calc GR . . . .
C02B C 0.9061(9) 0.4310(2) 0.7718(7) 0.052(2) Uani 1 1 d . . . . .
C02C C 0.8642(9) 0.2514(3) 1.2213(9) 0.065(3) Uani 1 1 d . . . . .
H02 H 0.8135 0.2532 1.2763 0.097 Uiso 1 1 calc GR . . . .
HD H 0.8959 0.2297 1.2219 0.097 Uiso 1 1 calc GR . . . .
HE H 0.8275 0.2550 1.1567 0.097 Uiso 1 1 calc GR . . . .
C02D C 0.9091(9) 0.4616(3) 0.8336(7) 0.060(3) Uani 1 1 d . . . . .
C02E C 0.3496(8) 0.6173(3) 0.2930(6) 0.053(3) Uani 1 1 d . . . . .
H02E H 0.3535 0.5954 0.2713 0.063 Uiso 1 1 calc R . . . .
C02F C 0.6877(10) 0.7309(3) 0.5897(6) 0.064(3) Uani 1 1 d . . . . .
H02D H 0.6426 0.7318 0.6491 0.096 Uiso 1 1 calc GR . . . .
H02F H 0.7209 0.7522 0.5794 0.096 Uiso 1 1 calc GR . . . .
H02G H 0.7427 0.7144 0.6001 0.096 Uiso 1 1 calc GR . . . .
C02G C 0.6022(10) 0.5381(3) 0.5817(7) 0.059(3) Uani 1 1 d . . . . .
C02H C 0.9655(10) 0.2517(3) 0.7160(9) 0.067(3) Uani 1 1 d . . . . .
H0AA H 1.0043 0.2566 0.6545 0.101 Uiso 1 1 calc GR . . . .
HF H 0.9319 0.2303 0.7095 0.101 Uiso 1 1 calc GR . . . .
HG H 1.0147 0.2515 0.7738 0.101 Uiso 1 1 calc GR . . . .
C02I C 0.5647(9) 0.5676(2) 0.0242(7) 0.054(3) Uani 1 1 d . . . . .
C02J C 0.5335(11) 0.5121(3) 0.5592(10) 0.075(3) Uani 1 1 d . . . . .
H02J H 0.4864 0.5131 0.5029 0.090 Uiso 1 1 calc R . . . .
C02K C 0.9914(9) 0.4200(2) 0.7168(7) 0.053(2) Uani 1 1 d . . . . .
H1AA H 1.0575 0.4308 0.7230 0.064 Uiso 1 1 calc R . . . .
C02L C 0.4777(9) 0.7272(3) 0.0898(7) 0.065(3) Uani 1 1 d . . . . .
H02H H 0.4342 0.7082 0.1049 0.098 Uiso 1 1 calc GR . . . .
H02I H 0.4318 0.7458 0.0742 0.098 Uiso 1 1 calc GR . . . .
H02K H 0.5227 0.7324 0.1484 0.098 Uiso 1 1 calc GR . . . .
C02M C 0.4737(10) 0.7431(3) -0.1773(7) 0.068(3) Uani 1 1 d . . . . .
H02L H 0.5456 0.7501 -0.1934 0.101 Uiso 1 1 calc GR . . . .
H02M H 0.4366 0.7609 -0.1437 0.101 Uiso 1 1 calc GR . . . .
H02N H 0.4357 0.7372 -0.2395 0.101 Uiso 1 1 calc GR . . . .
C02N C 1.0230(9) 0.2534(3) 1.0646(7) 0.060(3) Uani 1 1 d . . . . .
H2AA H 0.9506 0.2465 1.0482 0.089 Uiso 1 1 calc GR . . . .
HH H 1.0609 0.2356 1.0979 0.089 Uiso 1 1 calc GR . . . .
HI H 1.0594 0.2594 1.0025 0.089 Uiso 1 1 calc GR . . . .
C02O C 0.8036(8) 0.7042(3) 0.4206(7) 0.054(3) Uani 1 1 d . . . . .
H02O H 0.8031 0.6874 0.4729 0.082 Uiso 1 1 calc GR . . . .
H02P H 0.8455 0.7228 0.4442 0.082 Uiso 1 1 calc GR . . . .
H02Q H 0.8349 0.6954 0.3592 0.082 Uiso 1 1 calc GR . . . .
C02P C 0.4863(8) 0.6221(3) 0.0072(7) 0.052(2) Uani 1 1 d . . . . .
H02R H 0.4175 0.6338 -0.0034 0.062 Uiso 1 1 calc R . . . .
C02Q C 0.6737(12) 0.5063(4) 0.7271(10) 0.084(4) Uani 1 1 d . . . . .
H02S H 0.7230 0.5047 0.7815 0.100 Uiso 1 1 calc R . . . .
C02R C 0.9763(8) 0.6486(4) -0.4160(7) 0.073(4) Uani 1 1 d . . . . .
H02T H 0.9520 0.6704 -0.4115 0.087 Uiso 1 1 calc R . . . .
C02S C 0.6954(9) 0.5899(2) 0.5199(7) 0.054(2) Uani 1 1 d . . . . .
H02U H 0.7623 0.5819 0.5414 0.065 Uiso 1 1 calc R . . . .
C02T C 0.8409(9) 0.4190(2) 1.2043(6) 0.049(2) Uani 1 1 d . . . . .
H3AA H 0.7762 0.4307 1.2052 0.058 Uiso 1 1 calc R . . . .
C02U C 1.1341(9) 0.2938(3) 1.1589(9) 0.063(3) Uani 1 1 d . . . . .
H4AA H 1.1673 0.3012 1.0967 0.094 Uiso 1 1 calc GR . . . .
HJ H 1.1741 0.2753 1.1866 0.094 Uiso 1 1 calc GR . . . .
HK H 1.1339 0.3115 1.2081 0.094 Uiso 1 1 calc GR . . . .
C02V C 0.5873(10) 0.5059(3) 0.0329(10) 0.079(3) Uani 1 1 d . . . . .
H02V H 0.5942 0.5054 -0.0382 0.095 Uiso 1 1 calc R . . . .
C02W C 0.5120(9) 0.5799(2) 0.4704(6) 0.050(2) Uani 1 1 d . . . . .
H02W H 0.4464 0.5692 0.4804 0.060 Uiso 1 1 calc R . . . .
C02X C 0.5786(11) 0.4766(4) 0.1927(12) 0.093(4) Uani 1 1 d . . . . .
H02X H 0.5807 0.4569 0.2296 0.111 Uiso 1 1 calc R . . . .
C02Y C 1.2808(8) 0.3742(3) 0.4010(7) 0.063(3) Uani 1 1 d . . . . .
B02Z B 0.5645(8) 0.6703(3) 0.4199(7) 0.039(2) Uani 1 1 d . . . . .
C030 C 0.5948(11) 0.4767(3) 0.0899(10) 0.083(4) Uani 1 1 d . . . . .
H030 H 0.6111 0.4569 0.0567 0.099 Uiso 1 1 calc R . . . .
C031 C 0.4521(9) 0.3556(5) 0.7293(8) 0.089(5) Uani 1 1 d . . . . .
H031 H 0.4343 0.3404 0.6780 0.106 Uiso 1 1 calc R . . . .
C032 C 1.0204(10) 0.2687(3) 1.3309(6) 0.062(3) Uani 1 1 d . . . . .
H03K H 1.0620 0.2877 1.3518 0.094 Uiso 1 1 calc GR . . . .
H03L H 1.0682 0.2507 1.3149 0.094 Uiso 1 1 calc GR . . . .
H03M H 0.9738 0.2622 1.3857 0.094 Uiso 1 1 calc GR . . . .
C033 C 0.8685(10) 0.6193(3) 0.2780(7) 0.071(3) Uani 1 1 d . . . . .
H033 H 0.8861 0.6176 0.3516 0.085 Uiso 1 1 calc R . . . .
C034 C 0.5361(13) 0.4836(3) 0.6237(12) 0.095(5) Uani 1 1 d . . . . .
H034 H 0.4899 0.4659 0.6091 0.114 Uiso 1 1 calc R . . . .
C035 C 1.3163(9) 0.4069(4) 0.3963(11) 0.088(4) Uani 1 1 d . . . . .
H035 H 1.2984 0.4213 0.4490 0.106 Uiso 1 1 calc R . . . .
C036 C 0.6409(8) 0.6077(2) -0.1018(7) 0.050(2) Uani 1 1 d . . . . .
H036 H 0.6123 0.6024 -0.1706 0.060 Uiso 1 1 calc R . . . .
B037 B 0.6016(10) 0.6688(3) -0.0812(8) 0.049(3) Uani 1 1 d . . . . .
C038 C 1.3047(9) 0.3531(4) 0.3204(7) 0.078(4) Uani 1 1 d . . . . .
H038 H 1.2796 0.3313 0.3208 0.093 Uiso 1 1 calc R . . . .
C039 C 1.1507(8) 0.3841(3) 0.5402(7) 0.055(3) Uani 1 1 d . . . . .
H039 H 1.1491 0.4063 0.5207 0.066 Uiso 1 1 calc R . . . .
C03A C 0.5480(10) 0.5349(3) 0.1871(8) 0.070(3) Uani 1 1 d . . . . .
H03A H 0.5255 0.5543 0.2192 0.084 Uiso 1 1 calc R . . . .
C03B C 0.8840(11) 0.5113(3) 1.4685(10) 0.083(4) Uani 1 1 d . . . . .
H03O H 0.8723 0.5285 1.5150 0.099 Uiso 1 1 calc R . . . .
B03C B 0.8961(8) 0.3280(3) 1.1569(6) 0.041(2) Uani 1 1 d . . . . .
C03D C 0.9691(11) 0.4595(3) 1.4263(8) 0.072(3) Uani 1 1 d . . . . .
H03P H 1.0154 0.4423 1.4453 0.086 Uiso 1 1 calc R . . . .
C03E C 0.9716(11) 0.4886(3) 0.8027(8) 0.079(4) Uani 1 1 d . . . . .
H03Q H 1.0098 0.4871 0.7418 0.095 Uiso 1 1 calc R . . . .
C03F C 0.6975(8) 0.2968(3) 0.6565(8) 0.062(3) Uani 1 1 d . . . . .
H03T H 0.6990 0.3133 0.7098 0.092 Uiso 1 1 calc GR . . . .
H03V H 0.6554 0.2782 0.6785 0.092 Uiso 1 1 calc GR . . . .
H03W H 0.6657 0.3061 0.5952 0.092 Uiso 1 1 calc GR . . . .
C03G C 0.1899(9) 0.6520(4) 0.0768(7) 0.072(3) Uani 1 1 d . . . . .
H03G H 0.2128 0.6739 0.0826 0.087 Uiso 1 1 calc R . . . .
C03H C 0.1265(10) 0.6424(4) -0.0102(7) 0.082(4) Uani 1 1 d . . . . .
H03H H 0.1054 0.6582 -0.0586 0.098 Uiso 1 1 calc R . . . .
C03I C 0.6722(11) 0.5344(3) 0.6675(8) 0.076(3) Uani 1 1 d . . . . .
H03I H 0.7191 0.5516 0.6843 0.091 Uiso 1 1 calc R . . . .
C03J C 0.9783(12) 0.5169(3) 0.8590(10) 0.088(4) Uani 1 1 d . . . . .
H03Y H 1.0198 0.5345 0.8359 0.106 Uiso 1 1 calc R . . . .
C03K C 1.4001(12) 0.3962(6) 0.2343(14) 0.127(8) Uani 1 1 d . . . . .
H03 H 1.4385 0.4034 0.1776 0.152 Uiso 1 1 calc R . . . .
C03L C 0.8620(11) 0.4939(4) 0.9833(10) 0.085(4) Uani 1 1 d . . . . .
H5AA H 0.8243 0.4960 1.0443 0.102 Uiso 1 1 calc R . . . .
C03M C 0.6296(12) 0.3781(4) 0.5100(12) 0.110(6) Uani 1 1 d . . . . .
H6AA H 0.6139 0.3778 0.5837 0.131 Uiso 1 1 calc R . . . .
C03N C 0.0969(10) 0.6104(5) -0.0225(9) 0.091(5) Uani 1 1 d . . . . .
H03N H 0.0594 0.6040 -0.0818 0.110 Uiso 1 1 calc R . . . .
C03O C 0.2179(8) 0.6299(3) 0.1522(7) 0.059(3) Uani 1 1 d . . . . .
B03P B 0.9376(9) 0.3305(3) 0.6613(6) 0.042(2) Uani 1 1 d . . . . .
C03Q C 1.2545(8) 0.3536(3) 0.9428(8) 0.062(3) Uani 1 1 d . . . . .
H7AA H 1.3270 0.3476 0.9418 0.075 Uiso 1 1 calc R . . . .
C03R C 1.0405(9) 0.6395(5) -0.5009(8) 0.096(6) Uani 1 1 d . . . . .
H03R H 1.0598 0.6549 -0.5508 0.115 Uiso 1 1 calc R . . . .
C03S C 0.9883(10) 0.5937(3) -0.3459(10) 0.081(4) Uani 1 1 d . . . . .
H03S H 0.9740 0.5785 -0.2939 0.097 Uiso 1 1 calc R . . . .
C03T C 0.8830(9) 0.6876(3) 0.0907(8) 0.062(3) Uani 1 1 d . . . . .
H03B H 0.9078 0.6756 0.0317 0.092 Uiso 1 1 calc GR . . . .
H03C H 0.9419 0.6999 0.1206 0.092 Uiso 1 1 calc GR . . . .
H03D H 0.8267 0.7026 0.0699 0.092 Uiso 1 1 calc GR . . . .
C03U C 1.0495(10) 0.5836(4) -0.4295(13) 0.097(5) Uani 1 1 d . . . . .
H03U H 1.0738 0.5618 -0.4334 0.116 Uiso 1 1 calc R . . . .
C03V C 0.9238(10) 0.5195(3) 0.9502(11) 0.081(4) Uani 1 1 d . . . . .
H8AA H 0.9292 0.5388 0.9891 0.098 Uiso 1 1 calc R . . . .
C03W C 0.4054(13) 0.5694(4) 0.7637(11) 0.097(5) Uani 1 1 d . . . . .
H03E H 0.4543 0.5576 0.7202 0.146 Uiso 1 1 calc GR . . . .
H03F H 0.3383 0.5576 0.7668 0.146 Uiso 1 1 calc GR . . . .
H03J H 0.4362 0.5713 0.8316 0.146 Uiso 1 1 calc GR . . . .
C03X C 0.6452(9) 0.5755(3) -0.0400(7) 0.055(2) Uani 1 1 d . . . . .
H03X H 0.7038 0.5613 -0.0467 0.066 Uiso 1 1 calc R . . . .
C03Y C 1.3781(11) 0.4187(5) 0.3149(15) 0.120(7) Uani 1 1 d . . . . .
H9AA H 1.4036 0.4404 0.3138 0.143 Uiso 1 1 calc R . . . .
C03Z C 0.1214(11) 0.5875(4) 0.0505(11) 0.088(4) Uani 1 1 d . . . . .
H03Z H 0.0990 0.5656 0.0425 0.106 Uiso 1 1 calc R . . . .
C040 C 0.5046(10) 0.4006(3) 0.8842(11) 0.079(4) Uani 1 1 d . . . . .
H040 H 0.5226 0.4158 0.9353 0.095 Uiso 1 1 calc R . . . .
C041 C 0.8539(12) 0.4855(3) 1.3083(9) 0.081(4) Uani 1 1 d . . . . .
H041 H 0.8219 0.4862 1.2432 0.098 Uiso 1 1 calc R . . . .
C042 C 0.5586(12) 0.5071(3) 0.2432(10) 0.089(4) Uani 1 1 d . . . . .
H042 H 0.5529 0.5078 0.3144 0.107 Uiso 1 1 calc R . . . .
C043 C 0.8334(12) 0.5115(3) 1.3748(10) 0.084(4) Uani 1 1 d . . . . .
H043 H 0.7866 0.5286 1.3561 0.101 Uiso 1 1 calc R . . . .
C044 C 0.1805(10) 0.5971(3) 0.1381(10) 0.075(3) Uani 1 1 d . . . . .
H044 H 0.1956 0.5813 0.1887 0.090 Uiso 1 1 calc R . . . .
C045 C 1.1100(13) 0.4279(4) 1.0115(13) 0.103(5) Uani 1 1 d . . . . .
H04L H 1.0436 0.4369 0.9846 0.155 Uiso 1 1 calc GR . . . .
H04M H 1.1695 0.4408 0.9869 0.155 Uiso 1 1 calc GR . . . .
H04N H 1.1094 0.4286 1.0853 0.155 Uiso 1 1 calc GR . . . .
C046 C 0.2890(10) 0.6876(3) 0.5924(8) 0.069(3) Uani 1 1 d . . . . .
H04A H 0.3419 0.7046 0.5818 0.104 Uiso 1 1 calc GR . . . .
H04B H 0.2254 0.6972 0.6215 0.104 Uiso 1 1 calc GR . . . .
H04C H 0.2707 0.6774 0.5277 0.104 Uiso 1 1 calc GR . . . .
C047 C 1.3667(11) 0.3646(5) 0.2381(9) 0.106(6) Uani 1 1 d . . . . .
H047 H 1.3849 0.3500 0.1855 0.127 Uiso 1 1 calc R . . . .
C048 C 0.9523(14) 0.4856(4) 1.4939(9) 0.102(5) Uani 1 1 d . . . . .
H048 H 0.9879 0.4857 1.5574 0.122 Uiso 1 1 calc R . . . .
C049 C 0.2536(10) 0.6418(4) 0.6955(9) 0.083(4) Uani 1 1 d . . . . .
H04D H 0.2193 0.6310 0.6370 0.100 Uiso 1 1 calc R . . . .
H04E H 0.1988 0.6544 0.7311 0.100 Uiso 1 1 calc R . . . .
C04A C 0.4153(12) 0.3877(5) 0.7236(10) 0.101(6) Uani 1 1 d . . . . .
H04O H 0.3737 0.3943 0.6671 0.122 Uiso 1 1 calc R . . . .
C04B C 0.4388(13) 0.4103(4) 0.8003(12) 0.101(5) Uani 1 1 d . . . . .
H04P H 0.4115 0.4318 0.7967 0.121 Uiso 1 1 calc R . . . .
C04C C 0.2987(12) 0.6161(5) 0.7662(13) 0.118(6) Uani 1 1 d . . . . .
H04F H 0.3198 0.6265 0.8307 0.141 Uiso 1 1 calc R . . . .
H04G H 0.2432 0.5999 0.7806 0.141 Uiso 1 1 calc R . . . .
C04D C 1.0740(11) 0.6057(6) -0.5062(11) 0.117(8) Uani 1 1 d . . . . .
H04H H 1.1132 0.5985 -0.5625 0.140 Uiso 1 1 calc R . . . .
C04E C 0.8340(12) 0.5751(3) 0.1693(11) 0.092(4) Uani 1 1 d . . . . .
H04I H 0.7779 0.5616 0.1390 0.138 Uiso 1 1 calc GR . . . .
H04J H 0.8791 0.5615 0.2128 0.138 Uiso 1 1 calc GR . . . .
H04K H 0.8766 0.5847 0.1159 0.138 Uiso 1 1 calc GR . . . .
C04F C 1.2181(17) 0.3815(6) 0.990(2) 0.209(15) Uani 1 1 d . . . . .
C04H C 0.7074(19) 0.4288(4) 0.489(2) 0.204(14) Uani 1 1 d . . . . .
H04Q H 0.7765 0.4371 0.5118 0.305 Uiso 1 1 calc GR . . . .
H04R H 0.6553 0.4326 0.5420 0.305 Uiso 1 1 calc GR . . . .
H04S H 0.6851 0.4403 0.4277 0.305 Uiso 1 1 calc GR . . . .


_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.
;

#==================================================================
# 10. MOLECULAR GEOMETRY
#===================================================================

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
K001 O006 2.679(6) . ?
K001 O009 2.672(6) 1_556 ?
K001 N00I 3.300(8) 1_556 ?
K001 N00M 3.125(7) . ?
K001 O00R 2.849(10) . ?
K001 O01C 2.658(8) . ?
K001 C021 3.209(9) . ?
K001 B02Z 3.429(9) . ?
K001 B037 3.333(11) 1_556 ?
K001 C04C 3.523(15) . ?
K002 O007 2.676(6) . ?
K002 O00C 2.719(6) . ?
K002 N00E 3.350(7) . ?
K002 O00L 2.666(8) . ?
K002 N00N 3.114(8) . ?
K002 O00V 2.774(9) . ?
K002 C016 3.119(9) . ?
K002 B03C 3.321(8) . ?
K002 B03P 3.452(9) . ?
K002 C04F 3.51(2) . ?
K003 O005 2.664(6) . ?
K003 O008 2.670(6) . ?
K003 N00G 3.381(7) . ?
K003 O00J 2.692(8) . ?
K003 O00K 2.881(8) . ?
K003 N00P 3.229(8) . ?
K003 C02P 3.076(10) . ?
K003 B02Z 3.340(9) . ?
K003 C033 3.415(12) . ?
K003 B037 3.490(10) . ?
K004 O00A 2.698(6) . ?
K004 O00B 2.746(6) 1_554 ?
K004 O00D 2.739(8) . ?
K004 N00F 3.182(7) 1_554 ?
K004 N00H 3.372(8) . ?
K004 O00O 2.778(9) . ?
K004 C013 3.170(9) 1_554 ?
K004 B03C 3.493(9) 1_554 ?
K004 C03M 3.429(14) . ?
K004 B03P 3.390(8) . ?
O005 C00Y 1.436(10) . ?
O005 B02Z 1.469(11) . ?
O006 C01K 1.443(11) . ?
O006 B02Z 1.462(11) . ?
O007 C01G 1.438(10) . ?
O007 B03C 1.456(11) . ?
O008 C017 1.431(11) . ?
O008 B037 1.461(12) . ?
O009 K001 2.672(6) 1_554 ?
O009 C00X 1.421(12) . ?
O009 B037 1.457(13) . ?
O00A C010 1.436(11) . ?
O00A B03P 1.476(12) . ?
O00B K004 2.746(6) 1_556 ?
O00B C00S 1.420(11) . ?
O00B B03C 1.463(11) . ?
O00C C015 1.440(11) . ?
O00C B03P 1.488(11) . ?
O00D C01B 1.391(13) . ?
O00D C01Q 1.389(14) . ?
N00E C00Z 1.358(11) . ?
N00E C014 1.474(12) . ?
N00E B03C 1.555(13) . ?
N00F K004 3.182(7) 1_556 ?
N00F C013 1.392(12) . ?
N00F C01L 1.456(11) . ?
N00F B03C 1.559(13) . ?
N00G C01A 1.343(12) . ?
N00G C01V 1.444(12) . ?
N00G B02Z 1.550(13) . ?
N00H C011 1.349(12) . ?
N00H C01D 1.459(12) . ?
N00H B03P 1.542(13) . ?
N00I K001 3.300(8) 1_554 ?
N00I C00Q 1.487(12) . ?
N00I C026 1.341(12) . ?
N00I B037 1.545(14) . ?
O00J C01R 1.402(14) . ?
O00J C03T 1.409(13) . ?
O00K C033 1.428(13) . ?
O00K C04E 1.350(15) . ?
O00L C01S 1.396(13) . ?
O00L C03Q 1.398(13) . ?
N00M C021 1.342(12) . ?
N00M C027 1.475(12) . ?
N00M B02Z 1.534(12) . ?
N00N C016 1.350(12) . ?
N00N C01F 1.471(12) . ?
N00N B03P 1.539(14) . ?
O00O C03M 1.389(16) . ?
O00O C04H 1.334(19) . ?
N00P C02P 1.385(12) . ?
N00P C036 1.465(12) . ?
N00P B037 1.559(13) . ?
C00Q H00Q 0.9800 . ?
C00Q C00U 1.474(13) . ?
C00Q C036 1.547(13) . ?
O00R C03W 1.353(17) . ?
O00R C04C 1.393(17) . ?
C00S C01G 1.572(12) . ?
C00S C02C 1.526(14) . ?
C00S C032 1.527(12) . ?
C00T H00T 0.9300 . ?
C00T C00Z 1.342(13) . ?
C00T C019 1.436(14) . ?
C00U H00U 0.9300 . ?
C00U C012 1.334(14) . ?
O00V C045 1.403(17) . ?
O00V C04F 1.321(18) . ?
C00W C018 1.388(16) . ?
C00W C019 1.520(13) . ?
C00W C040 1.361(17) . ?
C00X C017 1.611(13) . ?
C00X C022 1.521(15) . ?
C00X C02M 1.508(14) . ?
C00Y C01K 1.555(12) . ?
C00Y C01P 1.516(13) . ?
C00Y C02O 1.542(14) . ?
C00Z H00Z 0.9300 . ?
C010 C015 1.543(12) . ?
C010 C02A 1.515(13) . ?
C010 C03F 1.527(13) . ?
C011 H011 0.9300 . ?
C011 C01E 1.378(13) . ?
C012 C01Z 1.465(13) . ?
C012 C024 1.428(14) . ?
C013 K004 3.170(9) 1_556 ?
C013 H013 0.9800 . ?
C013 C01U 1.314(14) . ?
C014 H014 0.9800 . ?
C014 C01L 1.521(14) . ?
C014 C029 1.507(13) . ?
C015 C023 1.510(12) . ?
C015 C02H 1.514(15) . ?
C016 H016 0.9800 . ?
C016 C01J 1.335(14) . ?
C017 C01W 1.510(14) . ?
C017 C02L 1.541(13) . ?
C018 H018 0.9300 . ?
C018 C031 1.406(15) . ?
C019 C029 1.330(13) . ?
C01A H01A 0.9300 . ?
C01A C020 1.393(14) . ?
C01B H01K 0.9600 . ?
C01B H01L 0.9600 . ?
C01B H01M 0.9600 . ?
O01C C046 1.421(13) . ?
O01C C049 1.377(15) . ?
C01D H01N 0.9800 . ?
C01D C01F 1.492(15) . ?
C01D C039 1.537(13) . ?
C01E H01P 0.9300 . ?
C01E C01T 1.444(14) . ?
C01F H01Q 0.9800 . ?
C01F C02K 1.501(13) . ?
C01G C02N 1.512(12) . ?
C01G C02U 1.505(14) . ?
C01H C02I 1.492(14) . ?
C01H C02V 1.376(15) . ?
C01H C03A 1.393(15) . ?
C01I C025 1.484(13) . ?
C01I C03D 1.370(13) . ?
C01I C041 1.374(15) . ?
C01J C02B 1.461(14) . ?
C01K C01N 1.500(14) . ?
C01K C02F 1.528(12) . ?
C01L C02T 1.505(12) . ?
C01M C020 1.455(14) . ?
C01M C02E 1.365(14) . ?
C01M C03O 1.470(13) . ?
C01N H01B 0.9600 . ?
C01N H01C 0.9600 . ?
C01N H01D 0.9600 . ?
C01O H01O 0.9300 . ?
C01O C02I 1.434(15) . ?
C01O C02P 1.358(14) . ?
C01P H01E 0.9600 . ?
C01P H01F 0.9600 . ?
C01P H01G 0.9600 . ?
C01Q H01S 0.9300 . ?
C01Q C03M 1.409(19) . ?
C01R H01R 0.9300 . ?
C01R C033 1.499(17) . ?
C01S H01T 0.9600 . ?
C01S H01U 0.9600 . ?
C01S H01W 0.9600 . ?
C01T C02Y 1.519(13) . ?
C01T C039 1.337(14) . ?
C01U H01X 0.9300 . ?
C01U C025 1.485(14) . ?
C01V H01V 0.9800 . ?
C01V C027 1.512(14) . ?
C01V C02E 1.502(13) . ?
C01W H01H 0.9600 . ?
C01W H01I 0.9600 . ?
C01W H01J 0.9600 . ?
C01X C02G 1.489(14) . ?
C01X C02S 1.419(15) . ?
C01X C02W 1.360(14) . ?
C01Y H01Y 0.9300 . ?
C01Y C02D 1.403(15) . ?
C01Y C03L 1.388(16) . ?
C01Z C02R 1.406(17) . ?
C01Z C03S 1.403(17) . ?
C020 H020 0.9300 . ?
C021 H021 0.9800 . ?
C021 C02S 1.356(14) . ?
C022 H02A 0.9600 . ?
C022 H02B 0.9600 . ?
C022 H02C 0.9600 . ?
C023 H02Y 0.9600 . ?
C023 H 0.9600 . ?
C023 HA 0.9600 . ?
C024 H024 0.9300 . ?
C024 C026 1.338(14) . ?
C025 C02T 1.357(13) . ?
C026 H026 0.9300 . ?
C027 H027 0.9800 . ?
C027 C02W 1.491(13) . ?
C028 H028 0.9300 . ?
C028 C02Q 1.321(19) . ?
C028 C034 1.40(2) . ?
C029 H029 0.9300 . ?
C02A H02Z 0.9600 . ?
C02A HB 0.9600 . ?
C02A HC 0.9600 . ?
C02B C02D 1.472(14) . ?
C02B C02K 1.358(14) . ?
C02C H02 0.9600 . ?
C02C HD 0.9600 . ?
C02C HE 0.9600 . ?
C02D C03E 1.397(16) . ?
C02E H02E 0.9300 . ?
C02F H02D 0.9600 . ?
C02F H02F 0.9600 . ?
C02F H02G 0.9600 . ?
C02G C02J 1.380(16) . ?
C02G C03I 1.411(15) . ?
C02H H0AA 0.9600 . ?
C02H HF 0.9600 . ?
C02H HG 0.9600 . ?
C02I C03X 1.347(15) . ?
C02J H02J 0.9300 . ?
C02J C034 1.420(17) . ?
C02K H1AA 0.9300 . ?
C02L H02H 0.9600 . ?
C02L H02I 0.9600 . ?
C02L H02K 0.9600 . ?
C02M H02L 0.9600 . ?
C02M H02M 0.9600 . ?
C02M H02N 0.9600 . ?
C02N H2AA 0.9600 . ?
C02N HH 0.9600 . ?
C02N HI 0.9600 . ?
C02O H02O 0.9600 . ?
C02O H02P 0.9600 . ?
C02O H02Q 0.9600 . ?
C02P H02R 0.9800 . ?
C02Q H02S 0.9300 . ?
C02Q C03I 1.371(17) . ?
C02R H02T 0.9300 . ?
C02R C03R 1.417(15) . ?
C02S H02U 0.9300 . ?
C02T H3AA 0.9300 . ?
C02U H4AA 0.9600 . ?
C02U HJ 0.9600 . ?
C02U HK 0.9600 . ?
C02V H02V 0.9300 . ?
C02V C030 1.394(17) . ?
C02W H02W 0.9300 . ?
C02X H02X 0.9300 . ?
C02X C030 1.35(2) . ?
C02X C042 1.41(2) . ?
C02Y C035 1.388(19) . ?
C02Y C038 1.384(18) . ?
C030 H030 0.9300 . ?
C031 H031 0.9300 . ?
C031 C04A 1.37(2) . ?
C032 H03K 0.9600 . ?
C032 H03L 0.9600 . ?
C032 H03M 0.9600 . ?
C033 H033 0.9800 . ?
C034 H034 0.9300 . ?
C035 H035 0.9300 . ?
C035 C03Y 1.397(18) . ?
C036 H036 0.9800 . ?
C036 C03X 1.525(13) . ?
B037 K001 3.333(10) 1_554 ?
C038 H038 0.9300 . ?
C038 C047 1.405(17) . ?
C039 H039 0.9300 . ?
C03A H03A 0.9300 . ?
C03A C042 1.342(16) . ?
C03B H03O 0.9300 . ?
C03B C043 1.361(17) . ?
C03B C048 1.374(19) . ?
B03C K004 3.493(9) 1_556 ?
C03D H03P 0.9300 . ?
C03D C048 1.389(16) . ?
C03E H03Q 0.9300 . ?
C03E C03J 1.355(16) . ?
C03F H03T 0.9600 . ?
C03F H03V 0.9600 . ?
C03F H03W 0.9600 . ?
C03G H03G 0.9300 . ?
C03G C03H 1.421(15) . ?
C03G C03O 1.364(17) . ?
C03H H03H 0.9300 . ?
C03H C03N 1.35(2) . ?
C03I H03I 0.9300 . ?
C03J H03Y 0.9300 . ?
C03J C03V 1.377(19) . ?
C03K H03 0.9300 . ?
C03K C03Y 1.42(3) . ?
C03K C047 1.34(3) . ?
C03L H5AA 0.9300 . ?
C03L C03V 1.36(2) . ?
C03M H6AA 0.9800 . ?
C03N H03N 0.9300 . ?
C03N C03Z 1.36(2) . ?
C03O C044 1.413(17) . ?
C03Q H7AA 0.9300 . ?
C03Q C04F 1.36(2) . ?
C03R H03R 0.9300 . ?
C03R C04D 1.42(3) . ?
C03S H03S 0.9300 . ?
C03S C03U 1.392(18) . ?
C03T H03B 0.9600 . ?
C03T H03C 0.9600 . ?
C03T H03D 0.9600 . ?
C03U H03U 0.9300 . ?
C03U C04D 1.37(3) . ?
C03V H8AA 0.9300 . ?
C03W H03E 0.9600 . ?
C03W H03F 0.9600 . ?
C03W H03J 0.9600 . ?
C03X H03X 0.9300 . ?
C03Y H9AA 0.9300 . ?
C03Z H03Z 0.9300 . ?
C03Z C044 1.399(16) . ?
C040 H040 0.9300 . ?
C040 C04B 1.407(17) . ?
C041 H041 0.9300 . ?
C041 C043 1.385(15) . ?
C042 H042 0.9300 . ?
C043 H043 0.9300 . ?
C044 H044 0.9300 . ?
C045 H04L 0.9600 . ?
C045 H04M 0.9600 . ?
C045 H04N 0.9600 . ?
C046 H04A 0.9600 . ?
C046 H04B 0.9600 . ?
C046 H04C 0.9600 . ?
C047 H047 0.9300 . ?
C048 H048 0.9300 . ?
C049 H04D 0.9700 . ?
C049 H04E 0.9700 . ?
C049 C04C 1.487(19) . ?
C04A H04O 0.9300 . ?
C04A C04B 1.38(2) . ?
C04B H04P 0.9300 . ?
C04C H04F 0.9700 . ?
C04C H04G 0.9700 . ?
C04D H04H 0.9300 . ?
C04E H04I 0.9600 . ?
C04E H04J 0.9600 . ?
C04E H04K 0.9600 . ?
C04H H04Q 0.9600 . ?
C04H H04R 0.9600 . ?
C04H H04S 0.9600 . ?

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
O006 K001 N00I 116.1(2) . 1_556 ?
O006 K001 N00M 49.33(19) . . ?
O006 K001 O00R 133.9(3) . . ?
O006 K001 C021 63.5(2) . . ?
O006 K001 B02Z 23.9(2) . . ?
O006 K001 B037 125.3(2) . 1_556 ?
O006 K001 C04C 127.6(3) . . ?
O009 K001 O006 107.8(2) 1_556 . ?
O009 K001 N00I 46.70(19) 1_556 1_556 ?
O009 K001 N00M 155.3(2) 1_556 . ?
O009 K001 O00R 100.9(2) 1_556 . ?
O009 K001 C021 146.6(2) 1_556 . ?
O009 K001 B02Z 131.7(2) 1_556 . ?
O009 K001 B037 25.1(2) 1_556 1_556 ?
O009 K001 C04C 85.0(4) 1_556 . ?
N00I K001 B02Z 130.5(2) 1_556 . ?
N00I K001 B037 26.9(2) 1_556 1_556 ?
N00I K001 C04C 109.3(3) 1_556 . ?
N00M K001 N00I 128.3(2) . 1_556 ?
N00M K001 C021 24.4(2) . . ?
N00M K001 B02Z 26.6(2) . . ?
N00M K001 B037 155.0(3) . 1_556 ?
N00M K001 C04C 115.6(4) . . ?
O00R K001 N00I 109.9(3) . 1_556 ?
O00R K001 N00M 102.9(2) . . ?
O00R K001 C021 107.5(3) . . ?
O00R K001 B02Z 116.9(3) . . ?
O00R K001 B037 94.9(3) . 1_556 ?
O00R K001 C04C 22.2(4) . . ?
O01C K001 O006 87.1(2) . . ?
O01C K001 O009 84.8(3) . 1_556 ?
O01C K001 N00I 129.8(2) . 1_556 ?
O01C K001 N00M 101.1(2) . . ?
O01C K001 O00R 60.1(3) . . ?
O01C K001 C021 124.6(3) . . ?
O01C K001 B02Z 88.8(3) . . ?
O01C K001 B037 103.0(3) . 1_556 ?
O01C K001 C04C 42.5(3) . . ?
C021 K001 N00I 105.6(2) . 1_556 ?
C021 K001 B02Z 46.0(2) . . ?
C021 K001 B037 132.4(3) . 1_556 ?
C021 K001 C04C 126.8(4) . . ?
B02Z K001 C04C 120.0(3) . . ?
B037 K001 B02Z 147.6(3) 1_556 . ?
B037 K001 C04C 87.0(4) 1_556 . ?
O007 K002 O00C 106.1(2) . . ?
O007 K002 N00E 46.26(18) . . ?
O007 K002 N00N 152.8(2) . . ?
O007 K002 O00V 100.8(3) . . ?
O007 K002 C016 143.2(2) . . ?
O007 K002 B03C 25.3(2) . . ?
O007 K002 B03P 130.5(2) . . ?
O007 K002 C04F 91.9(6) . . ?
O00C K002 N00E 112.3(2) . . ?
O00C K002 N00N 49.4(2) . . ?
O00C K002 O00V 135.0(3) . . ?
O00C K002 C016 64.0(2) . . ?
O00C K002 B03C 123.1(2) . . ?
O00C K002 B03P 24.4(2) . . ?
O00C K002 C04F 123.0(4) . . ?
N00E K002 B03P 127.2(2) . . ?
N00E K002 C04F 118.6(5) . . ?
O00L K002 O007 89.0(3) . . ?
O00L K002 O00C 84.6(2) . . ?
O00L K002 N00E 134.4(3) . . ?
O00L K002 N00N 98.6(3) . . ?
O00L K002 O00V 60.3(3) . . ?
O00L K002 C016 122.9(3) . . ?
O00L K002 B03C 108.1(3) . . ?
O00L K002 B03P 85.6(3) . . ?
O00L K002 C04F 41.2(3) . . ?
N00N K002 N00E 125.0(2) . . ?
N00N K002 C016 25.0(2) . . ?
N00N K002 B03C 151.7(2) . . ?
N00N K002 B03P 26.5(2) . . ?
N00N K002 C04F 111.0(6) . . ?
O00V K002 N00E 112.4(3) . . ?
O00V K002 N00N 105.6(3) . . ?
O00V K002 C016 110.5(3) . . ?
O00V K002 B03C 95.8(3) . . ?
O00V K002 B03P 118.2(3) . . ?
O00V K002 C04F 20.3(4) . . ?
C016 K002 N00E 102.2(2) . . ?
C016 K002 B03C 129.0(3) . . ?
C016 K002 B03P 46.8(3) . . ?
C016 K002 C04F 123.8(6) . . ?
B03C K002 N00E 26.9(2) . . ?
B03C K002 B03P 145.5(3) . . ?
B03C K002 C04F 95.4(6) . . ?
B03P K002 C04F 114.1(5) . . ?
O005 K003 O008 109.0(2) . . ?
O005 K003 N00G 46.39(18) . . ?
O005 K003 O00J 86.9(2) . . ?
O005 K003 O00K 104.5(2) . . ?
O005 K003 N00P 154.0(2) . . ?
O005 K003 C02P 143.2(3) . . ?
O005 K003 B02Z 25.3(2) . . ?
O005 K003 C033 85.3(2) . . ?
O005 K003 B037 131.8(2) . . ?
O008 K003 N00G 114.35(19) . . ?
O008 K003 O00J 86.8(2) . . ?
O008 K003 O00K 131.8(2) . . ?
O008 K003 N00P 47.93(19) . . ?
O008 K003 C02P 62.7(2) . . ?
O008 K003 B02Z 125.4(2) . . ?
O008 K003 C033 129.0(2) . . ?
O008 K003 B037 22.8(2) . . ?
N00G K003 C033 110.5(2) . . ?
N00G K003 B037 128.0(2) . . ?
O00J K003 N00G 132.2(2) . . ?
O00J K003 O00K 61.3(3) . . ?
O00J K003 N00P 101.3(2) . . ?
O00J K003 C02P 125.8(2) . . ?
O00J K003 B02Z 105.9(2) . . ?
O00J K003 C033 44.1(3) . . ?
O00J K003 B037 88.2(3) . . ?
O00K K003 N00G 113.8(2) . . ?
O00K K003 N00P 101.0(2) . . ?
O00K K003 C02P 106.2(3) . . ?
O00K K003 B02Z 99.0(2) . . ?
O00K K003 C033 24.4(3) . . ?
O00K K003 B037 114.6(3) . . ?
N00P K003 N00G 125.1(2) . . ?
N00P K003 B02Z 151.6(2) . . ?
N00P K003 C033 117.8(2) . . ?
N00P K003 B037 26.5(2) . . ?
C02P K003 N00G 101.7(2) . . ?
C02P K003 N00P 25.2(2) . . ?
C02P K003 B02Z 128.2(3) . . ?
C02P K003 C033 129.0(3) . . ?
C02P K003 B037 46.8(3) . . ?
B02Z K003 N00G 26.7(2) . . ?
B02Z K003 C033 88.0(3) . . ?
B02Z K003 B037 146.2(3) . . ?
C033 K003 B037 121.4(3) . . ?
O00A K004 O00B 107.3(2) . 1_554 ?
O00A K004 O00D 84.3(2) . . ?
O00A K004 N00F 154.1(2) . 1_554 ?
O00A K004 N00H 46.17(18) . . ?
O00A K004 O00O 98.5(2) . . ?
O00A K004 C013 144.6(2) . 1_554 ?
O00A K004 B03C 130.7(2) . 1_554 ?
O00A K004 C03M 82.4(3) . . ?
O00A K004 B03P 24.9(2) . . ?
O00B K004 N00F 48.71(19) 1_554 1_554 ?
O00B K004 N00H 113.7(2) 1_554 . ?
O00B K004 O00O 135.4(2) 1_554 . ?
O00B K004 C013 63.1(2) 1_554 1_554 ?
O00B K004 B03C 23.4(2) 1_554 1_554 ?
O00B K004 C03M 127.4(3) 1_554 . ?
O00B K004 B03P 123.6(2) 1_554 . ?
O00D K004 O00B 85.6(2) . 1_554 ?
O00D K004 N00F 101.1(2) . 1_554 ?
O00D K004 N00H 129.7(2) . . ?
O00D K004 O00O 61.1(3) . . ?
O00D K004 C013 125.9(2) . 1_554 ?
O00D K004 B03C 87.8(2) . 1_554 ?
O00D K004 C03M 43.0(3) . . ?
O00D K004 B03P 103.8(2) . . ?
N00F K004 N00H 127.08(19) 1_554 . ?
N00F K004 B03C 26.5(2) 1_554 1_554 ?
N00F K004 C03M 118.8(3) 1_554 . ?
N00F K004 B03P 153.1(2) 1_554 . ?
N00H K004 B03C 128.4(2) . 1_554 ?
N00H K004 C03M 109.6(3) . . ?
N00H K004 B03P 26.4(2) . . ?
O00O K004 N00F 106.3(2) . 1_554 ?
O00O K004 N00H 110.5(2) . . ?
O00O K004 C013 111.7(3) . 1_554 ?
O00O K004 B03C 119.5(3) . 1_554 ?
O00O K004 C03M 22.9(3) . . ?
O00O K004 B03P 94.4(3) . . ?
C013 K004 N00F 25.3(2) 1_554 1_554 ?
C013 K004 N00H 103.8(2) 1_554 . ?
C013 K004 B03C 46.5(2) 1_554 1_554 ?
C013 K004 C03M 131.5(3) 1_554 . ?
C013 K004 B03P 130.1(3) 1_554 . ?
C03M K004 B03C 121.4(3) . 1_554 ?
B03P K004 B03C 145.3(3) . 1_554 ?
B03P K004 C03M 86.7(4) . . ?
C00Y O005 K003 143.4(5) . . ?
C00Y O005 B02Z 110.9(6) . . ?
B02Z O005 K003 104.1(5) . . ?
C01K O006 K001 136.3(4) . . ?
C01K O006 B02Z 110.7(6) . . ?
B02Z O006 K001 108.2(5) . . ?
C01G O007 K002 143.1(5) . . ?
C01G O007 B03C 111.4(6) . . ?
B03C O007 K002 103.0(5) . . ?
C017 O008 K003 134.0(4) . . ?
C017 O008 B037 110.6(6) . . ?
B037 O008 K003 112.0(5) . . ?
C00X O009 K001 143.1(5) . 1_554 ?
C00X O009 B037 111.1(7) . . ?
B037 O009 K001 103.7(5) . 1_554 ?
C010 O00A K004 142.7(5) . . ?
C010 O00A B03P 111.6(6) . . ?
B03P O00A K004 104.8(5) . . ?
C00S O00B K004 135.8(5) . 1_556 ?
C00S O00B B03C 111.4(6) . . ?
B03C O00B K004 108.3(5) . 1_556 ?
C015 O00C K002 137.1(5) . . ?
C015 O00C B03P 111.8(6) . . ?
B03P O00C K002 106.6(5) . . ?
C01B O00D K004 122.0(6) . . ?
C01Q O00D K004 116.3(7) . . ?
C01Q O00D C01B 118.5(9) . . ?
C00Z N00E K002 103.9(5) . . ?
C00Z N00E C014 116.9(8) . . ?
C00Z N00E B03C 129.3(8) . . ?
C014 N00E K002 99.0(5) . . ?
C014 N00E B03C 113.2(7) . . ?
B03C N00E K002 75.5(4) . . ?
C013 N00F K004 76.9(4) . 1_556 ?
C013 N00F C01L 117.8(8) . . ?
C013 N00F B03C 127.6(8) . . ?
C01L N00F K004 111.7(4) . 1_556 ?
C01L N00F B03C 114.4(7) . . ?
B03C N00F K004 88.0(4) . 1_556 ?
C01A N00G K003 103.0(5) . . ?
C01A N00G C01V 115.9(8) . . ?
C01A N00G B02Z 129.3(8) . . ?
C01V N00G K003 99.0(5) . . ?
C01V N00G B02Z 114.3(7) . . ?
B02Z N00G K003 75.2(4) . . ?
C011 N00H K004 99.0(5) . . ?
C011 N00H C01D 118.7(8) . . ?
C011 N00H B03P 128.6(8) . . ?
C01D N00H K004 101.0(5) . . ?
C01D N00H B03P 112.1(8) . . ?
B03P N00H K004 77.5(4) . . ?
C00Q N00I K001 100.1(5) . 1_554 ?
C00Q N00I B037 115.2(7) . . ?
C026 N00I K001 99.6(5) . 1_554 ?
C026 N00I C00Q 114.9(8) . . ?
C026 N00I B037 129.5(8) . . ?
B037 N00I K001 77.7(5) . 1_554 ?
C01R O00J K003 119.1(7) . . ?
C01R O00J C03T 114.8(9) . . ?
C03T O00J K003 123.2(6) . . ?
C033 O00K K003 99.2(6) . . ?
C04E O00K K003 133.3(7) . . ?
C04E O00K C033 112.4(10) . . ?
C01S O00L K002 124.2(7) . . ?
C01S O00L C03Q 114.1(8) . . ?
C03Q O00L K002 121.7(6) . . ?
C021 N00M K001 81.3(5) . . ?
C021 N00M C027 115.7(8) . . ?
C021 N00M B02Z 129.4(8) . . ?
C027 N00M K001 111.7(5) . . ?
C027 N00M B02Z 114.2(7) . . ?
B02Z N00M K001 87.8(4) . . ?
C016 N00N K002 77.7(5) . . ?
C016 N00N C01F 117.6(8) . . ?
C016 N00N B03P 130.6(8) . . ?
C01F N00N K002 113.1(5) . . ?
C01F N00N B03P 111.4(7) . . ?
B03P N00N K002 89.1(4) . . ?
C03M O00O K004 105.9(8) . . ?
C04H O00O K004 138.7(11) . . ?
C04H O00O C03M 113.3(12) . . ?
C02P N00P K003 71.2(5) . . ?
C02P N00P C036 119.9(8) . . ?
C02P N00P B037 126.9(8) . . ?
C036 N00P K003 113.6(6) . . ?
C036 N00P B037 113.1(7) . . ?
B037 N00P K003 86.2(5) . . ?
N00I C00Q H00Q 109.8 . . ?
N00I C00Q C036 100.8(7) . . ?
C00U C00Q N00I 110.2(8) . . ?
C00U C00Q H00Q 109.8 . . ?
C00U C00Q C036 116.0(8) . . ?
C036 C00Q H00Q 109.8 . . ?
C03W O00R K001 128.6(9) . . ?
C03W O00R C04C 113.9(11) . . ?
C04C O00R K001 107.2(9) . . ?
O00B C00S C01G 104.0(7) . . ?
O00B C00S C02C 106.9(7) . . ?
O00B C00S C032 109.6(7) . . ?
C02C C00S C01G 112.8(7) . . ?
C02C C00S C032 109.1(8) . . ?
C032 C00S C01G 114.2(7) . . ?
C00Z C00T H00T 119.7 . . ?
C00Z C00T C019 120.5(9) . . ?
C019 C00T H00T 119.7 . . ?
C00Q C00U H00U 118.9 . . ?
C012 C00U C00Q 122.2(9) . . ?
C012 C00U H00U 118.9 . . ?
C045 O00V K002 129.9(9) . . ?
C04F O00V K002 112.9(11) . . ?
C04F O00V C045 116.5(13) . . ?
C018 C00W C019 120.0(10) . . ?
C040 C00W C018 120.1(10) . . ?
C040 C00W C019 119.8(10) . . ?
O009 C00X C017 102.5(8) . . ?
O009 C00X C022 110.7(9) . . ?
O009 C00X C02M 109.2(7) . . ?
C022 C00X C017 113.2(7) . . ?
C02M C00X C017 113.6(9) . . ?
C02M C00X C022 107.6(9) . . ?
O005 C00Y C01K 103.7(7) . . ?
O005 C00Y C01P 108.1(7) . . ?
O005 C00Y C02O 107.7(8) . . ?
C01P C00Y C01K 115.7(8) . . ?
C01P C00Y C02O 107.5(8) . . ?
C02O C00Y C01K 113.7(7) . . ?
N00E C00Z H00Z 119.0 . . ?
C00T C00Z N00E 122.0(9) . . ?
C00T C00Z H00Z 119.0 . . ?
O00A C010 C015 104.5(7) . . ?
O00A C010 C02A 108.4(7) . . ?
O00A C010 C03F 107.8(8) . . ?
C02A C010 C015 113.4(9) . . ?
C02A C010 C03F 108.8(8) . . ?
C03F C010 C015 113.6(7) . . ?
N00H C011 H011 118.6 . . ?
N00H C011 C01E 122.8(10) . . ?
C01E C011 H011 118.6 . . ?
C00U C012 C01Z 122.8(10) . . ?
C00U C012 C024 116.1(9) . . ?
C024 C012 C01Z 120.5(10) . . ?
K004 C013 H013 116.9 1_556 . ?
N00F C013 K004 77.8(4) . 1_556 ?
N00F C013 H013 116.9 . . ?
C01U C013 K004 95.3(6) . 1_556 ?
C01U C013 N00F 122.3(9) . . ?
C01U C013 H013 116.9 . . ?
N00E C014 H014 110.0 . . ?
N00E C014 C01L 103.6(8) . . ?
N00E C014 C029 108.6(7) . . ?
C01L C014 H014 110.0 . . ?
C029 C014 H014 110.0 . . ?
C029 C014 C01L 114.4(8) . . ?
O00C C015 C010 103.4(7) . . ?
O00C C015 C023 107.1(7) . . ?
O00C C015 C02H 108.0(8) . . ?
C023 C015 C010 117.1(8) . . ?
C023 C015 C02H 107.4(8) . . ?
C02H C015 C010 113.2(8) . . ?
K002 C016 H016 116.0 . . ?
N00N C016 K002 77.3(5) . . ?
N00N C016 H016 116.0 . . ?
C01J C016 K002 98.4(6) . . ?
C01J C016 N00N 123.5(9) . . ?
C01J C016 H016 116.0 . . ?
O008 C017 C00X 102.8(7) . . ?
O008 C017 C01W 109.4(8) . . ?
O008 C017 C02L 107.8(7) . . ?
C01W C017 C00X 113.7(8) . . ?
C01W C017 C02L 110.5(8) . . ?
C02L C017 C00X 112.1(8) . . ?
C00W C018 H018 119.9 . . ?
C00W C018 C031 120.1(13) . . ?
C031 C018 H018 119.9 . . ?
C00T C019 C00W 119.9(9) . . ?
C029 C019 C00T 116.7(9) . . ?
C029 C019 C00W 122.7(9) . . ?
N00G C01A H01A 117.4 . . ?
N00G C01A C020 125.1(9) . . ?
C020 C01A H01A 117.4 . . ?
O00D C01B H01K 109.5 . . ?
O00D C01B H01L 109.5 . . ?
O00D C01B H01M 109.5 . . ?
H01K C01B H01L 109.5 . . ?
H01K C01B H01M 109.5 . . ?
H01L C01B H01M 109.5 . . ?
C046 O01C K001 122.5(7) . . ?
C049 O01C K001 122.8(8) . . ?
C049 O01C C046 112.3(9) . . ?
N00H C01D H01N 109.7 . . ?
N00H C01D C01F 103.7(8) . . ?
N00H C01D C039 109.4(8) . . ?
C01F C01D H01N 109.6 . . ?
C01F C01D C039 114.6(8) . . ?
C039 C01D H01N 109.6 . . ?
C011 C01E H01P 121.5 . . ?
C011 C01E C01T 117.0(9) . . ?
C01T C01E H01P 121.5 . . ?
N00N C01F C01D 104.5(8) . . ?
N00N C01F H01Q 109.5 . . ?
N00N C01F C02K 109.5(7) . . ?
C01D C01F H01Q 109.5 . . ?
C01D C01F C02K 114.2(8) . . ?
C02K C01F H01Q 109.5 . . ?
O007 C01G C00S 102.8(7) . . ?
O007 C01G C02N 108.9(7) . . ?
O007 C01G C02U 109.8(8) . . ?
C02N C01G C00S 114.1(8) . . ?
C02U C01G C00S 112.6(7) . . ?
C02U C01G C02N 108.4(9) . . ?
C02V C01H C02I 121.4(9) . . ?
C02V C01H C03A 118.1(10) . . ?
C03A C01H C02I 120.3(10) . . ?
C03D C01I C025 121.0(9) . . ?
C03D C01I C041 116.2(9) . . ?
C041 C01I C025 122.5(9) . . ?
C016 C01J C02B 119.7(10) . . ?
O006 C01K C00Y 103.9(6) . . ?
O006 C01K C01N 108.8(8) . . ?
O006 C01K C02F 108.6(7) . . ?
C01N C01K C00Y 113.3(7) . . ?
C01N C01K C02F 108.6(8) . . ?
C02F C01K C00Y 113.5(8) . . ?
N00F C01L C014 103.4(7) . . ?
N00F C01L C02T 110.8(7) . . ?
C02T C01L C014 114.1(8) . . ?
C020 C01M C03O 118.1(9) . . ?
C02E C01M C020 118.6(8) . . ?
C02E C01M C03O 122.6(9) . . ?
C01K C01N H01B 109.5 . . ?
C01K C01N H01C 109.5 . . ?
C01K C01N H01D 109.5 . . ?
H01B C01N H01C 109.5 . . ?
H01B C01N H01D 109.5 . . ?
H01C C01N H01D 109.5 . . ?
C02I C01O H01O 120.3 . . ?
C02P C01O H01O 120.3 . . ?
C02P C01O C02I 119.4(9) . . ?
C00Y C01P H01E 109.5 . . ?
C00Y C01P H01F 109.5 . . ?
C00Y C01P H01G 109.5 . . ?
H01E C01P H01F 109.5 . . ?
H01E C01P H01G 109.5 . . ?
H01F C01P H01G 109.5 . . ?
O00D C01Q H01S 122.9 . . ?
O00D C01Q C03M 114.1(11) . . ?
C03M C01Q H01S 122.9 . . ?
O00J C01R H01R 124.6 . . ?
O00J C01R C033 110.7(10) . . ?
C033 C01R H01R 124.6 . . ?
O00L C01S H01T 109.5 . . ?
O00L C01S H01U 109.5 . . ?
O00L C01S H01W 109.5 . . ?
H01T C01S H01U 109.5 . . ?
H01T C01S H01W 109.5 . . ?
H01U C01S H01W 109.5 . . ?
C01E C01T C02Y 119.7(9) . . ?
C039 C01T C01E 120.2(8) . . ?
C039 C01T C02Y 119.7(10) . . ?
C013 C01U H01X 120.1 . . ?
C013 C01U C025 119.7(9) . . ?
C025 C01U H01X 120.1 . . ?
N00G C01V H01V 108.8 . . ?
N00G C01V C027 104.3(7) . . ?
N00G C01V C02E 111.7(8) . . ?
C027 C01V H01V 108.8 . . ?
C02E C01V H01V 108.8 . . ?
C02E C01V C027 114.3(8) . . ?
C017 C01W H01H 109.5 . . ?
C017 C01W H01I 109.5 . . ?
C017 C01W H01J 109.5 . . ?
H01H C01W H01I 109.5 . . ?
H01H C01W H01J 109.5 . . ?
H01I C01W H01J 109.5 . . ?
C02S C01X C02G 120.3(10) . . ?
C02W C01X C02G 120.6(10) . . ?
C02W C01X C02S 118.4(9) . . ?
C02D C01Y H01Y 120.0 . . ?
C03L C01Y H01Y 120.0 . . ?
C03L C01Y C02D 120.0(12) . . ?
C02R C01Z C012 121.0(11) . . ?
C03S C01Z C012 122.0(11) . . ?
C03S C01Z C02R 117.0(10) . . ?
C01A C020 C01M 115.9(9) . . ?
C01A C020 H020 122.1 . . ?
C01M C020 H020 122.1 . . ?
K001 C021 H021 116.2 . . ?
N00M C021 K001 74.3(5) . . ?
N00M C021 H021 116.2 . . ?
N00M C021 C02S 123.6(10) . . ?
C02S C021 K001 100.0(6) . . ?
C02S C021 H021 116.2 . . ?
C00X C022 H02A 109.5 . . ?
C00X C022 H02B 109.5 . . ?
C00X C022 H02C 109.5 . . ?
H02A C022 H02B 109.5 . . ?
H02A C022 H02C 109.5 . . ?
H02B C022 H02C 109.5 . . ?
C015 C023 H02Y 109.5 . . ?
C015 C023 H 109.5 . . ?
C015 C023 HA 109.5 . . ?
H02Y C023 H 109.5 . . ?
H02Y C023 HA 109.5 . . ?
H C023 HA 109.5 . . ?
C012 C024 H024 119.9 . . ?
C026 C024 C012 120.2(10) . . ?
C026 C024 H024 119.9 . . ?
C01I C025 C01U 120.2(8) . . ?
C02T C025 C01I 122.2(9) . . ?
C02T C025 C01U 117.4(9) . . ?
N00I C026 H026 117.9 . . ?
C024 C026 N00I 124.2(9) . . ?
C024 C026 H026 117.9 . . ?
N00M C027 C01V 103.3(8) . . ?
N00M C027 H027 108.6 . . ?
N00M C027 C02W 110.5(7) . . ?
C01V C027 H027 108.6 . . ?
C02W C027 C01V 116.9(8) . . ?
C02W C027 H027 108.6 . . ?
C02Q C028 H028 120.6 . . ?
C02Q C028 C034 118.8(12) . . ?
C034 C028 H028 120.6 . . ?
C014 C029 H029 119.4 . . ?
C019 C029 C014 121.1(9) . . ?
C019 C029 H029 119.4 . . ?
C010 C02A H02Z 109.5 . . ?
C010 C02A HB 109.5 . . ?
C010 C02A HC 109.5 . . ?
H02Z C02A HB 109.5 . . ?
H02Z C02A HC 109.5 . . ?
HB C02A HC 109.5 . . ?
C01J C02B C02D 119.9(9) . . ?
C02K C02B C01J 116.6(9) . . ?
C02K C02B C02D 123.2(10) . . ?
C00S C02C H02 109.5 . . ?
C00S C02C HD 109.5 . . ?
C00S C02C HE 109.5 . . ?
H02 C02C HD 109.5 . . ?
H02 C02C HE 109.5 . . ?
HD C02C HE 109.5 . . ?
C01Y C02D C02B 122.5(10) . . ?
C03E C02D C01Y 117.2(10) . . ?
C03E C02D C02B 120.3(9) . . ?
C01M C02E C01V 119.5(9) . . ?
C01M C02E H02E 120.3 . . ?
C01V C02E H02E 120.3 . . ?
C01K C02F H02D 109.5 . . ?
C01K C02F H02F 109.5 . . ?
C01K C02F H02G 109.5 . . ?
H02D C02F H02F 109.5 . . ?
H02D C02F H02G 109.5 . . ?
H02F C02F H02G 109.5 . . ?
C02J C02G C01X 121.8(10) . . ?
C02J C02G C03I 117.2(11) . . ?
C03I C02G C01X 121.0(11) . . ?
C015 C02H H0AA 109.5 . . ?
C015 C02H HF 109.5 . . ?
C015 C02H HG 109.5 . . ?
H0AA C02H HF 109.5 . . ?
H0AA C02H HG 109.5 . . ?
HF C02H HG 109.5 . . ?
C01O C02I C01H 119.9(9) . . ?
C03X C02I C01H 119.5(10) . . ?
C03X C02I C01O 120.6(9) . . ?
C02G C02J H02J 120.6 . . ?
C02G C02J C034 118.7(12) . . ?
C034 C02J H02J 120.6 . . ?
C01F C02K H1AA 119.5 . . ?
C02B C02K C01F 121.0(9) . . ?
C02B C02K H1AA 119.5 . . ?
C017 C02L H02H 109.5 . . ?
C017 C02L H02I 109.5 . . ?
C017 C02L H02K 109.5 . . ?
H02H C02L H02I 109.5 . . ?
H02H C02L H02K 109.5 . . ?
H02I C02L H02K 109.5 . . ?
C00X C02M H02L 109.5 . . ?
C00X C02M H02M 109.5 . . ?
C00X C02M H02N 109.5 . . ?
H02L C02M H02M 109.5 . . ?
H02L C02M H02N 109.5 . . ?
H02M C02M H02N 109.5 . . ?
C01G C02N H2AA 109.5 . . ?
C01G C02N HH 109.5 . . ?
C01G C02N HI 109.5 . . ?
H2AA C02N HH 109.5 . . ?
H2AA C02N HI 109.5 . . ?
HH C02N HI 109.5 . . ?
C00Y C02O H02O 109.5 . . ?
C00Y C02O H02P 109.5 . . ?
C00Y C02O H02Q 109.5 . . ?
H02O C02O H02P 109.5 . . ?
H02O C02O H02Q 109.5 . . ?
H02P C02O H02Q 109.5 . . ?
K003 C02P H02R 115.2 . . ?
N00P C02P K003 83.6(6) . . ?
N00P C02P H02R 115.2 . . ?
C01O C02P K003 98.8(7) . . ?
C01O C02P N00P 122.3(9) . . ?
C01O C02P H02R 115.2 . . ?
C028 C02Q H02S 119.4 . . ?
C028 C02Q C03I 121.3(13) . . ?
C03I C02Q H02S 119.4 . . ?
C01Z C02R H02T 118.5 . . ?
C01Z C02R C03R 122.9(15) . . ?
C03R C02R H02T 118.6 . . ?
C01X C02S H02U 120.4 . . ?
C021 C02S C01X 119.1(10) . . ?
C021 C02S H02U 120.4 . . ?
C01L C02T H3AA 119.7 . . ?
C025 C02T C01L 120.5(9) . . ?
C025 C02T H3AA 119.7 . . ?
C01G C02U H4AA 109.5 . . ?
C01G C02U HJ 109.5 . . ?
C01G C02U HK 109.5 . . ?
H4AA C02U HJ 109.5 . . ?
H4AA C02U HK 109.5 . . ?
HJ C02U HK 109.5 . . ?
C01H C02V H02V 120.1 . . ?
C01H C02V C030 119.9(11) . . ?
C030 C02V H02V 120.1 . . ?
C01X C02W C027 118.6(9) . . ?
C01X C02W H02W 120.7 . . ?
C027 C02W H02W 120.7 . . ?
C030 C02X H02X 120.4 . . ?
C030 C02X C042 119.1(12) . . ?
C042 C02X H02X 120.4 . . ?
C035 C02Y C01T 120.9(11) . . ?
C038 C02Y C01T 120.6(11) . . ?
C038 C02Y C035 118.5(11) . . ?
K003 B02Z K001 150.4(3) . . ?
O005 B02Z K001 143.0(6) . . ?
O005 B02Z K003 50.7(4) . . ?
O005 B02Z N00G 109.8(7) . . ?
O005 B02Z N00M 118.5(8) . . ?
O006 B02Z K001 47.9(4) . . ?
O006 B02Z K003 155.2(6) . . ?
O006 B02Z O005 104.6(7) . . ?
O006 B02Z N00G 117.9(8) . . ?
O006 B02Z N00M 110.0(7) . . ?
N00G B02Z K001 105.8(5) . . ?
N00G B02Z K003 78.1(4) . . ?
N00M B02Z K001 65.6(4) . . ?
N00M B02Z K003 84.9(5) . . ?
N00M B02Z N00G 96.6(7) . . ?
C02V C030 H030 119.5 . . ?
C02X C030 C02V 121.0(12) . . ?
C02X C030 H030 119.5 . . ?
C018 C031 H031 120.5 . . ?
C04A C031 C018 119.1(14) . . ?
C04A C031 H031 120.5 . . ?
C00S C032 H03K 109.5 . . ?
C00S C032 H03L 109.5 . . ?
C00S C032 H03M 109.5 . . ?
H03K C032 H03L 109.5 . . ?
H03K C032 H03M 109.5 . . ?
H03L C032 H03M 109.5 . . ?
K003 C033 H033 124.6 . . ?
O00K C033 K003 56.4(5) . . ?
O00K C033 C01R 110.8(8) . . ?
O00K C033 H033 124.6 . . ?
C01R C033 K003 84.3(7) . . ?
C01R C033 H033 124.6 . . ?
C028 C034 C02J 121.5(13) . . ?
C028 C034 H034 119.3 . . ?
C02J C034 H034 119.3 . . ?
C02Y C035 H035 118.9 . . ?
C02Y C035 C03Y 122.3(17) . . ?
C03Y C035 H035 118.9 . . ?
N00P C036 C00Q 104.8(7) . . ?
N00P C036 H036 107.8 . . ?
N00P C036 C03X 112.1(8) . . ?
C00Q C036 H036 107.8 . . ?
C03X C036 C00Q 116.1(9) . . ?
C03X C036 H036 107.8 . . ?
K001 B037 K003 153.5(4) 1_554 . ?
O008 B037 K001 156.8(7) . 1_554 ?
O008 B037 K003 45.2(4) . . ?
O008 B037 N00I 119.1(9) . . ?
O008 B037 N00P 108.4(7) . . ?
O009 B037 K001 51.1(4) . 1_554 ?
O009 B037 K003 143.8(6) . . ?
O009 B037 O008 105.7(8) . . ?
O009 B037 N00I 108.5(7) . . ?
O009 B037 N00P 119.1(9) . . ?
N00I B037 K001 75.3(5) . 1_554 ?
N00I B037 K003 105.7(6) . . ?
N00I B037 N00P 96.8(7) . . ?
N00P B037 K001 86.2(5) . 1_554 ?
N00P B037 K003 67.4(4) . . ?
C02Y C038 H038 120.0 . . ?
C02Y C038 C047 120.0(15) . . ?
C047 C038 H038 120.0 . . ?
C01D C039 H039 120.4 . . ?
C01T C039 C01D 119.2(9) . . ?
C01T C039 H039 120.4 . . ?
C01H C03A H03A 119.0 . . ?
C042 C03A C01H 122.0(11) . . ?
C042 C03A H03A 119.0 . . ?
C043 C03B H03O 120.2 . . ?
C043 C03B C048 119.6(11) . . ?
C048 C03B H03O 120.2 . . ?
K002 B03C K004 148.7(4) . 1_556 ?
O007 B03C K002 51.7(4) . . ?
O007 B03C K004 143.8(6) . 1_556 ?
O007 B03C O00B 104.5(7) . . ?
O007 B03C N00E 108.7(7) . . ?
O007 B03C N00F 118.9(8) . . ?
O00B B03C K002 155.9(6) . . ?
O00B B03C K004 48.3(4) . 1_556 ?
O00B B03C N00E 119.0(8) . . ?
O00B B03C N00F 110.0(7) . . ?
N00E B03C K002 77.6(4) . . ?
N00E B03C K004 106.1(5) . 1_556 ?
N00E B03C N00F 96.4(7) . . ?
N00F B03C K002 83.2(4) . . ?
N00F B03C K004 65.5(4) . 1_556 ?
C01I C03D H03P 119.6 . . ?
C01I C03D C048 120.8(11) . . ?
C048 C03D H03P 119.6 . . ?
C02D C03E H03Q 119.0 . . ?
C03J C03E C02D 121.9(11) . . ?
C03J C03E H03Q 119.0 . . ?
C010 C03F H03T 109.5 . . ?
C010 C03F H03V 109.5 . . ?
C010 C03F H03W 109.5 . . ?
H03T C03F H03V 109.5 . . ?
H03T C03F H03W 109.5 . . ?
H03V C03F H03W 109.5 . . ?
C03H C03G H03G 119.1 . . ?
C03O C03G H03G 119.1 . . ?
C03O C03G C03H 121.9(14) . . ?
C03G C03H H03H 120.0 . . ?
C03N C03H C03G 119.9(14) . . ?
C03N C03H H03H 120.0 . . ?
C02G C03I H03I 118.8 . . ?
C02Q C03I C02G 122.5(13) . . ?
C02Q C03I H03I 118.8 . . ?
C03E C03J H03Y 119.9 . . ?
C03E C03J C03V 120.1(13) . . ?
C03V C03J H03Y 119.9 . . ?
C03Y C03K H03 119.4 . . ?
C047 C03K H03 119.4 . . ?
C047 C03K C03Y 121.2(14) . . ?
C01Y C03L H5AA 119.6 . . ?
C03V C03L C01Y 120.7(12) . . ?
C03V C03L H5AA 119.6 . . ?
K004 C03M H6AA 122.2 . . ?
O00O C03M K004 51.2(6) . . ?
O00O C03M C01Q 114.3(11) . . ?
O00O C03M H6AA 122.2 . . ?
C01Q C03M K004 84.4(7) . . ?
C01Q C03M H6AA 122.2 . . ?
C03H C03N H03N 119.7 . . ?
C03H C03N C03Z 120.7(12) . . ?
C03Z C03N H03N 119.7 . . ?
C03G C03O C01M 122.9(11) . . ?
C03G C03O C044 115.9(11) . . ?
C044 C03O C01M 121.2(11) . . ?
K004 B03P K002 152.4(4) . . ?
O00A B03P K002 142.4(6) . . ?
O00A B03P K004 50.3(3) . . ?
O00A B03P O00C 102.6(7) . . ?
O00A B03P N00H 109.1(7) . . ?
O00A B03P N00N 118.6(8) . . ?
O00C B03P K002 49.0(4) . . ?
O00C B03P K004 152.9(6) . . ?
O00C B03P N00H 120.0(8) . . ?
O00C B03P N00N 109.0(7) . . ?
N00H B03P K002 107.1(5) . . ?
N00H B03P K004 76.2(4) . . ?
N00N B03P K002 64.4(4) . . ?
N00N B03P K004 88.0(5) . . ?
N00N B03P N00H 98.5(7) . . ?
O00L C03Q H7AA 123.1 . . ?
C04F C03Q O00L 113.8(12) . . ?
C04F C03Q H7AA 123.1 . . ?
C02R C03R H03R 121.6 . . ?
C02R C03R C04D 116.8(15) . . ?
C04D C03R H03R 121.6 . . ?
C01Z C03S H03S 119.2 . . ?
C03U C03S C01Z 121.6(14) . . ?
C03U C03S H03S 119.2 . . ?
O00J C03T H03B 109.5 . . ?
O00J C03T H03C 109.5 . . ?
O00J C03T H03D 109.5 . . ?
H03B C03T H03C 109.5 . . ?
H03B C03T H03D 109.5 . . ?
H03C C03T H03D 109.5 . . ?
C03S C03U H03U 119.8 . . ?
C04D C03U C03S 120.5(15) . . ?
C04D C03U H03U 119.8 . . ?
C03J C03V H8AA 120.0 . . ?
C03L C03V C03J 120.0(11) . . ?
C03L C03V H8AA 120.0 . . ?
O00R C03W H03E 109.5 . . ?
O00R C03W H03F 109.5 . . ?
O00R C03W H03J 109.5 . . ?
H03E C03W H03F 109.5 . . ?
H03E C03W H03J 109.5 . . ?
H03F C03W H03J 109.5 . . ?
C02I C03X C036 120.5(10) . . ?
C02I C03X H03X 119.8 . . ?
C036 C03X H03X 119.8 . . ?
C035 C03Y C03K 117.1(18) . . ?
C035 C03Y H9AA 121.5 . . ?
C03K C03Y H9AA 121.5 . . ?
C03N C03Z H03Z 120.3 . . ?
C03N C03Z C044 119.4(14) . . ?
C044 C03Z H03Z 120.3 . . ?
C00W C040 H040 119.9 . . ?
C00W C040 C04B 120.2(14) . . ?
C04B C040 H040 119.9 . . ?
C01I C041 H041 117.8 . . ?
C01I C041 C043 124.4(11) . . ?
C043 C041 H041 117.8 . . ?
C02X C042 H042 120.4 . . ?
C03A C042 C02X 119.3(12) . . ?
C03A C042 H042 120.4 . . ?
C03B C043 C041 117.9(12) . . ?
C03B C043 H043 121.1 . . ?
C041 C043 H043 121.1 . . ?
C03O C044 H044 119.0 . . ?
C03Z C044 C03O 122.1(13) . . ?
C03Z C044 H044 119.0 . . ?
O00V C045 H04L 109.5 . . ?
O00V C045 H04M 109.5 . . ?
O00V C045 H04N 109.5 . . ?
H04L C045 H04M 109.5 . . ?
H04L C045 H04N 109.5 . . ?
H04M C045 H04N 109.5 . . ?
O01C C046 H04A 109.5 . . ?
O01C C046 H04B 109.5 . . ?
O01C C046 H04C 109.5 . . ?
H04A C046 H04B 109.5 . . ?
H04A C046 H04C 109.5 . . ?
H04B C046 H04C 109.5 . . ?
C038 C047 H047 119.5 . . ?
C03K C047 C038 120.9(17) . . ?
C03K C047 H047 119.5 . . ?
C03B C048 C03D 121.0(10) . . ?
C03B C048 H048 119.5 . . ?
C03D C048 H048 119.5 . . ?
O01C C049 H04D 109.1 . . ?
O01C C049 H04E 109.1 . . ?
O01C C049 C04C 112.3(11) . . ?
H04D C049 H04E 107.9 . . ?
C04C C049 H04D 109.1 . . ?
C04C C049 H04E 109.1 . . ?
C031 C04A H04O 119.5 . . ?
C031 C04A C04B 121.1(12) . . ?
C04B C04A H04O 119.5 . . ?
C040 C04B H04P 120.3 . . ?
C04A C04B C040 119.3(16) . . ?
C04A C04B H04P 120.3 . . ?
K001 C04C H04F 84.4 . . ?
K001 C04C H04G 159.6 . . ?
O00R C04C K001 50.6(7) . . ?
O00R C04C C049 112.1(12) . . ?
O00R C04C H04F 109.2 . . ?
O00R C04C H04G 109.2 . . ?
C049 C04C K001 80.7(8) . . ?
C049 C04C H04F 109.2 . . ?
C049 C04C H04G 109.2 . . ?
H04F C04C H04G 107.9 . . ?
C03R C04D H04H 119.5 . . ?
C03U C04D C03R 121.1(12) . . ?
C03U C04D H04H 119.5 . . ?
O00K C04E H04I 109.5 . . ?
O00K C04E H04J 109.5 . . ?
O00K C04E H04K 109.5 . . ?
H04I C04E H04J 109.5 . . ?
H04I C04E H04K 109.5 . . ?
H04J C04E H04K 109.5 . . ?
O00V C04F K002 46.8(9) . . ?
O00V C04F C03Q 126.5(15) . . ?
C03Q C04F K002 83.0(10) . . ?
O00O C04H H04Q 109.5 . . ?
O00O C04H H04R 109.5 . . ?
O00O C04H H04S 109.5 . . ?
H04Q C04H H04R 109.5 . . ?
H04Q C04H H04S 109.5 . . ?
H04R C04H H04S 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.519
_oxdiff_exptl_absorpt_empirical_full_min 0.627
