# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_alex316a
_database_code_depnum_ccdc_archive 'CCDC 1581657'
_audit_update_record             
;
2017-10-24 deposited with the CCDC.
2017-12-18 downloaded from the CCDC.
;
_audit_creation_date             2017-10-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H25 N2 O2, C14 H8 B O6'
_chemical_formula_sum            'C34 H33 B N2 O8'
_chemical_formula_weight         608.43
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'N2C10 H10 B Ph2 O6'
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'
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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   7.9518(3)
_cell_length_b                   9.5337(5)
_cell_length_c                   10.5702(3)
_cell_angle_alpha                89.020(3)
_cell_angle_beta                 76.831(3)
_cell_angle_gamma                65.860(4)
_cell_volume                     709.41(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8405
_cell_measurement_temperature    99.9(2)
_cell_measurement_theta_max      75.3010
_cell_measurement_theta_min      5.1010
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.831
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.00278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10175
_diffrn_reflns_point_group_measured_fraction_full 0.931
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.491
_diffrn_reflns_theta_min         4.312
_diffrn_ambient_temperature      99.9(2)
_diffrn_detector_area_resol_mean 10.3587
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   39.00   96.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000    0.0000 57

#__ type_ start__ end____ width___ exp.time_
  2 omega   44.00   86.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       76.0000   74.0000  -31.2443 42

#__ type_ start__ end____ width___ exp.time_
  3 omega  -31.00   -1.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453  -19.0000  -30.0000 30

#__ type_ start__ end____ width___ exp.time_
  4 omega  -89.00  -62.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453  -77.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
  5 omega  -34.00   -8.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453  -77.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega -120.00  -36.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453  -19.0000  -30.0000 84

#__ type_ start__ end____ width___ exp.time_
  7 omega  -61.00  -12.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453  -57.0000 -180.0000 49

#__ type_ start__ end____ width___ exp.time_
  8 omega  -95.00  -64.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453  -57.0000  -90.0000 31

#__ type_ start__ end____ width___ exp.time_
  9 omega  -50.00  -13.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453  -57.0000  -90.0000 37

#__ type_ start__ end____ width___ exp.time_
 10 omega  -67.00   31.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453   57.0000   30.0000 98

#__ type_ start__ end____ width___ exp.time_
 11 omega  -33.00   49.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       40.9453  -57.0000 -120.0000 82

#__ type_ start__ end____ width___ exp.time_
 12 omega   25.00   91.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       40.9453 -125.0000 -180.0000 66

#__ type_ start__ end____ width___ exp.time_
 13 omega    6.00   31.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       44.0000   90.0000   83.6869 25

#__ type_ start__ end____ width___ exp.time_
 14 omega   13.00   38.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       48.0000   82.0000 -124.5539 25

#__ type_ start__ end____ width___ exp.time_
 15 omega   17.00   42.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       52.0000   82.0000  -55.1837 25

#__ type_ start__ end____ width___ exp.time_
 16 omega   17.00   42.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       52.0000   82.0000    1.4088 25

#__ type_ start__ end____ width___ exp.time_
 17 omega   22.00   47.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   78.0000   90.7109 25

#__ type_ start__ end____ width___ exp.time_
 18 omega  103.00  129.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       60.0000   75.0000  -46.5481 26

#__ type_ start__ end____ width___ exp.time_
 19 omega   27.00   54.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       60.0000   75.0000  -46.5481 27

#__ type_ start__ end____ width___ exp.time_
 20 omega   27.00   71.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       60.0000   77.0000   38.2611 44

#__ type_ start__ end____ width___ exp.time_
 21 omega   30.00  108.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       64.0000   77.0000  122.9253 78

#__ type_ start__ end____ width___ exp.time_
 22 omega   39.00   73.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   55.0000  117.1272 34

#__ type_ start__ end____ width___ exp.time_
 23 omega   41.00   75.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   72.0000  -82.1659 34

#__ type_ start__ end____ width___ exp.time_
 24 omega   35.00   62.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   75.0000  162.0478 27

#__ type_ start__ end____ width___ exp.time_
 25 omega   76.00  147.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   77.0000 -122.6322 71

#__ type_ start__ end____ width___ exp.time_
 26 omega   34.00   68.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   77.0000 -122.6322 34

#__ type_ start__ end____ width___ exp.time_
 27 omega   38.00   83.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       72.0000   77.0000  175.5848 45

#__ type_ start__ end____ width___ exp.time_
 28 omega   80.00  152.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   61.0000   60.0000 72

#__ type_ start__ end____ width___ exp.time_
 29 omega   82.00  148.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   61.0000  -90.0000 66

#__ type_ start__ end____ width___ exp.time_
 30 omega   77.00  175.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   77.0000  150.0000 98

#__ type_ start__ end____ width___ exp.time_
 31 omega   35.00  109.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -111.0000    0.0000 74

#__ type_ start__ end____ width___ exp.time_
 32 omega   26.00  103.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000 -180.0000 77

#__ type_ start__ end____ width___ exp.time_
 33 omega   77.00  177.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   77.0000  -30.0000 100

#__ type_ start__ end____ width___ exp.time_
 34 omega   77.00  142.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   77.0000   30.0000 65

#__ type_ start__ end____ width___ exp.time_
 35 omega   80.00  107.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   61.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
 36 omega   77.00  147.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   77.0000  -60.0000 70

#__ type_ start__ end____ width___ exp.time_
 37 omega   53.00  101.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000   30.0000 48

#__ type_ start__ end____ width___ exp.time_
 38 omega   83.00  143.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   61.0000    0.0000 60

#__ type_ start__ end____ width___ exp.time_
 39 omega   79.00  105.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   77.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 40 omega   36.00   98.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000 -180.0000 62

#__ type_ start__ end____ width___ exp.time_
 41 omega   59.00  145.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  178.0000   30.0000 86

#__ type_ start__ end____ width___ exp.time_
 42 omega   82.00  108.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   77.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 43 omega   77.00  164.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   77.0000  120.0000 87

#__ type_ start__ end____ width___ exp.time_
 44 omega  113.00  165.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   77.0000 -180.0000 52

#__ type_ start__ end____ width___ exp.time_
 45 omega   78.00  119.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   77.0000   90.0000 41

#__ type_ start__ end____ width___ exp.time_
 46 omega   77.00  103.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   77.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 47 omega   79.00  109.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   77.0000 -180.0000 30

#__ type_ start__ end____ width___ exp.time_
 48 omega   81.00  107.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   61.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 49 omega   32.00  112.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -111.0000  150.0000 80

#__ type_ start__ end____ width___ exp.time_
 50 omega   89.00  148.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   61.0000 -120.0000 59
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1596728000
_diffrn_orient_matrix_UB_12      0.0777719000
_diffrn_orient_matrix_UB_13      -0.0711445000
_diffrn_orient_matrix_UB_21      -0.1402787000
_diffrn_orient_matrix_UB_22      0.0784305000
_diffrn_orient_matrix_UB_23      0.1311291000
_diffrn_orient_matrix_UB_31      0.0519970000
_diffrn_orient_matrix_UB_32      0.1392398000
_diffrn_orient_matrix_UB_33      -0.0177098000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.865
_reflns_Friedel_fraction_full    0.864
_reflns_Friedel_fraction_max     0.864
_reflns_number_gt                4716
_reflns_number_total             4775
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details 
;
 Flack x determined using 2129 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         4775
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0252
_refine_ls_restrained_S_all      1.012
_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)+(0.0470P)²+0.0670P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0664
_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:
 C40(H40), C41(H41), C43(H43), C47(H47)
2.b Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B)
2.c Aromatic/amide H refined with riding coordinates:
 C31(H31), C32(H32), C35(H35), C37(H37), C38(H38), C48(H48), C13(H13),
 C14(H14), C15(H15), C16(H16), C23(H23), C24(H24), C25(H25), C26(H26)
2.d X=CH2 refined with riding coordinates:
 C49(H49A,H49B)
2.e Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
O1 O 0.47442(19) 0.82380(16) 0.42684(14) 0.0210(3) Uani 1 1 d . . . . .
H1 H 0.385(5) 0.815(4) 0.480(4) 0.051(9) Uiso 1 1 d . . . . .
O2 O 1.09740(19) 0.11586(16) 0.47507(14) 0.0231(3) Uani 1 1 d . . . . .
N1 N 0.7885(2) 0.65223(19) 0.79937(15) 0.0193(3) Uani 1 1 d . . . . .
N2 N 0.7884(2) 0.66696(18) 0.18034(15) 0.0146(3) Uani 1 1 d . . . . .
H2 H 0.791(4) 0.570(3) 0.174(2) 0.024(6) Uiso 1 1 d . . . . .
C30 C 1.0662(3) 0.1121(2) 0.3479(2) 0.0253(5) Uani 1 1 d . . . . .
H30A H 1.1068 0.1842 0.2966 0.038 Uiso 1 1 calc GR . . . .
H30B H 0.9308 0.1419 0.3547 0.038 Uiso 1 1 calc GR . . . .
H30C H 1.1396 0.0075 0.3048 0.038 Uiso 1 1 calc GR . . . .
C31 C 0.6785(3) 0.7837(2) 0.76243(19) 0.0208(4) Uani 1 1 d . . . . .
H31 H 0.6269 0.8728 0.8221 0.025 Uiso 1 1 calc R . . . .
C32 C 0.6318(3) 0.8015(2) 0.64047(19) 0.0187(4) Uani 1 1 d . . . . .
H32 H 0.5534 0.9004 0.6194 0.022 Uiso 1 1 calc R . . . .
C33 C 0.7000(2) 0.6757(2) 0.55247(18) 0.0164(4) Uani 1 1 d . . . . .
C34 C 0.8215(3) 0.5301(2) 0.58689(18) 0.0156(4) Uani 1 1 d . . . . .
C35 C 0.9009(3) 0.3912(2) 0.50436(18) 0.0171(4) Uani 1 1 d . . . . .
H35 H 0.8737 0.3922 0.4213 0.021 Uiso 1 1 calc R . . . .
C36 C 1.0169(3) 0.2557(2) 0.54436(19) 0.0185(4) Uani 1 1 d . . . . .
C37 C 1.0612(3) 0.2529(2) 0.66722(19) 0.0207(4) Uani 1 1 d . . . . .
H37 H 1.1442 0.1588 0.6928 0.025 Uiso 1 1 calc R . . . .
C38 C 0.9856(3) 0.3839(2) 0.74875(19) 0.0203(4) Uani 1 1 d . . . . .
H38 H 1.0156 0.3804 0.8311 0.024 Uiso 1 1 calc R . . . .
C39 C 0.8622(3) 0.5260(2) 0.71176(18) 0.0170(4) Uani 1 1 d . . . . .
C40 C 0.6447(2) 0.6904(2) 0.42273(18) 0.0157(4) Uani 1 1 d . . . . .
H40 H 0.6268 0.5967 0.4006 0.019 Uiso 1 1 calc R . . . .
C41 C 0.8031(2) 0.7032(2) 0.31555(17) 0.0144(4) Uani 1 1 d . . . . .
H41 H 0.9272 0.6254 0.3282 0.017 Uiso 1 1 calc R . . . .
C42 C 0.8090(2) 0.8634(2) 0.31844(17) 0.0160(4) Uani 1 1 d . . . . .
H42A H 0.7086 0.9316 0.3924 0.019 Uiso 1 1 calc R . . . .
H42B H 0.9334 0.8523 0.3310 0.019 Uiso 1 1 calc R . . . .
C43 C 0.7788(2) 0.9353(2) 0.19040(17) 0.0157(4) Uani 1 1 d . . . . .
H43 H 0.7738 1.0417 0.1950 0.019 Uiso 1 1 calc R . . . .
C44 C 0.5920(3) 0.9430(2) 0.16724(19) 0.0182(4) Uani 1 1 d . . . . .
H44A H 0.5647 0.9995 0.0897 0.022 Uiso 1 1 calc R . . . .
H44B H 0.4863 0.9987 0.2435 0.022 Uiso 1 1 calc R . . . .
C45 C 0.6092(3) 0.7781(2) 0.14592(18) 0.0169(4) Uani 1 1 d . . . . .
H45A H 0.4976 0.7673 0.2017 0.020 Uiso 1 1 calc R . . . .
H45B H 0.6141 0.7555 0.0537 0.020 Uiso 1 1 calc R . . . .
C46 C 0.9564(3) 0.6694(2) 0.08037(17) 0.0168(4) Uani 1 1 d . . . . .
H46A H 0.9587 0.6301 -0.0064 0.020 Uiso 1 1 calc R . . . .
H46B H 1.0757 0.6013 0.1038 0.020 Uiso 1 1 calc R . . . .
C47 C 0.9425(3) 0.8352(2) 0.07492(17) 0.0162(4) Uani 1 1 d . . . . .
H47 H 0.9085 0.8746 -0.0082 0.019 Uiso 1 1 calc R . . . .
C48 C 1.1277(3) 0.8419(2) 0.07727(18) 0.0192(4) Uani 1 1 d . . . . .
H48 H 1.2029 0.7746 0.1298 0.023 Uiso 1 1 calc R . . . .
C49 C 1.1920(3) 0.9354(3) 0.0110(2) 0.0271(4) Uani 1 1 d . . . . .
H49A H 1.1201 1.0041 -0.0425 0.033 Uiso 1 1 calc R . . . .
H49B H 1.3101 0.9341 0.0166 0.033 Uiso 1 1 calc R . . . .
B1 B 0.3596(3) 0.4276(3) 0.3020(2) 0.0165(4) Uani 1 1 d . . . . .
O10 O 0.5433(2) 0.19344(17) 0.54478(14) 0.0274(3) Uani 1 1 d . . . . .
O11 O 0.42877(18) 0.29180(15) 0.37518(13) 0.0188(3) Uani 1 1 d . . . . .
O12 O 0.21868(18) 0.56478(15) 0.38162(13) 0.0180(3) Uani 1 1 d . . . . .
O20 O 0.80784(18) 0.38270(16) 0.09909(13) 0.0199(3) Uani 1 1 d . . . . .
O21 O 0.52918(18) 0.46037(15) 0.24070(13) 0.0183(3) Uani 1 1 d . . . . .
O22 O 0.27559(17) 0.39481(15) 0.20439(13) 0.0175(3) Uani 1 1 d . . . . .
C10 C 0.4550(3) 0.3056(2) 0.49411(18) 0.0190(4) Uani 1 1 d . . . . .
C11 C 0.3624(3) 0.4646(2) 0.55906(19) 0.0179(4) Uani 1 1 d . . . . .
C12 C 0.2397(2) 0.5860(2) 0.50212(18) 0.0165(4) Uani 1 1 d . . . . .
C13 C 0.1376(3) 0.7315(2) 0.57021(19) 0.0194(4) Uani 1 1 d . . . . .
H13 H 0.0516 0.8130 0.5331 0.023 Uiso 1 1 calc R . . . .
C14 C 0.1624(3) 0.7565(2) 0.69208(19) 0.0223(4) Uani 1 1 d . . . . .
H14 H 0.0924 0.8555 0.7384 0.027 Uiso 1 1 calc R . . . .
C15 C 0.2888(3) 0.6381(3) 0.7477(2) 0.0240(4) Uani 1 1 d . . . . .
H15 H 0.3072 0.6568 0.8304 0.029 Uiso 1 1 calc R . . . .
C16 C 0.3868(3) 0.4933(2) 0.68109(19) 0.0213(4) Uani 1 1 d . . . . .
H16 H 0.4720 0.4121 0.7190 0.026 Uiso 1 1 calc R . . . .
C20 C 0.6499(2) 0.3818(2) 0.13193(18) 0.0160(4) Uani 1 1 d . . . . .
C21 C 0.5792(3) 0.3047(2) 0.05042(18) 0.0162(4) Uani 1 1 d . . . . .
C22 C 0.3903(3) 0.3221(2) 0.08840(18) 0.0155(4) Uani 1 1 d . . . . .
C23 C 0.3156(3) 0.2664(2) 0.00385(19) 0.0179(4) Uani 1 1 d . . . . .
H23 H 0.1870 0.2798 0.0283 0.022 Uiso 1 1 calc R . . . .
C24 C 0.4309(3) 0.1913(2) -0.11621(18) 0.0197(4) Uani 1 1 d . . . . .
H24 H 0.3796 0.1548 -0.1743 0.024 Uiso 1 1 calc R . . . .
C25 C 0.6212(3) 0.1686(2) -0.15295(18) 0.0205(4) Uani 1 1 d . . . . .
H25 H 0.6998 0.1143 -0.2342 0.025 Uiso 1 1 calc R . . . .
C26 C 0.6937(3) 0.2258(2) -0.06997(19) 0.0182(4) Uani 1 1 d . . . . .
H26 H 0.8226 0.2115 -0.0948 0.022 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C40 1.421(2) . ?
O2 C30 1.425(2) . ?
O2 C36 1.359(2) . ?
N1 C31 1.316(3) . ?
N1 C39 1.365(3) . ?
N2 C41 1.517(2) . ?
N2 C45 1.508(2) . ?
N2 C46 1.511(2) . ?
C31 C32 1.410(3) . ?
C32 C33 1.369(3) . ?
C33 C34 1.427(3) . ?
C33 C40 1.520(2) . ?
C34 C35 1.421(3) . ?
C34 C39 1.425(2) . ?
C35 C36 1.372(3) . ?
C36 C37 1.418(3) . ?
C37 C38 1.361(3) . ?
C38 C39 1.421(3) . ?
C40 C41 1.535(3) . ?
C41 C42 1.547(3) . ?
C42 C43 1.530(3) . ?
C43 C44 1.532(2) . ?
C43 C47 1.548(2) . ?
C44 C45 1.538(3) . ?
C46 C47 1.540(3) . ?
C47 C48 1.506(3) . ?
C48 C49 1.317(3) . ?
B1 O11 1.468(3) . ?
B1 O12 1.443(2) . ?
B1 O21 1.508(3) . ?
B1 O22 1.451(2) . ?
O10 C10 1.209(3) . ?
O11 C10 1.338(2) . ?
O12 C12 1.351(2) . ?
O20 C20 1.228(2) . ?
O21 C20 1.320(2) . ?
O22 C22 1.348(2) . ?
C10 C11 1.484(3) . ?
C11 C12 1.405(3) . ?
C11 C16 1.395(3) . ?
C12 C13 1.395(3) . ?
C13 C14 1.385(3) . ?
C14 C15 1.396(3) . ?
C15 C16 1.383(3) . ?
C20 C21 1.476(3) . ?
C21 C22 1.403(3) . ?
C21 C26 1.400(3) . ?
C22 C23 1.396(3) . ?
C23 C24 1.388(3) . ?
C24 C25 1.399(3) . ?
C25 C26 1.380(3) . ?

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
C36 O2 C30 116.90(15) . . ?
C31 N1 C39 116.73(16) . . ?
C45 N2 C41 113.74(13) . . ?
C45 N2 C46 108.33(14) . . ?
C46 N2 C41 109.23(13) . . ?
N1 C31 C32 124.52(17) . . ?
C33 C32 C31 119.72(18) . . ?
C32 C33 C34 118.19(17) . . ?
C32 C33 C40 120.77(17) . . ?
C34 C33 C40 121.03(16) . . ?
C35 C34 C33 123.57(17) . . ?
C35 C34 C39 119.10(17) . . ?
C39 C34 C33 117.33(17) . . ?
C36 C35 C34 120.12(17) . . ?
O2 C36 C35 125.28(17) . . ?
O2 C36 C37 114.10(17) . . ?
C35 C36 C37 120.62(17) . . ?
C38 C37 C36 120.47(18) . . ?
C37 C38 C39 120.56(18) . . ?
N1 C39 C34 123.47(18) . . ?
N1 C39 C38 117.44(17) . . ?
C38 C39 C34 119.08(17) . . ?
O1 C40 C33 111.66(15) . . ?
O1 C40 C41 108.03(15) . . ?
C33 C40 C41 109.58(14) . . ?
N2 C41 C40 111.93(14) . . ?
N2 C41 C42 107.62(14) . . ?
C40 C41 C42 114.02(14) . . ?
C43 C42 C41 109.90(14) . . ?
C42 C43 C44 109.48(15) . . ?
C42 C43 C47 110.16(14) . . ?
C44 C43 C47 108.27(15) . . ?
C43 C44 C45 109.11(14) . . ?
N2 C45 C44 108.48(14) . . ?
N2 C46 C47 109.92(14) . . ?
C46 C47 C43 107.49(14) . . ?
C48 C47 C43 112.22(15) . . ?
C48 C47 C46 111.97(15) . . ?
C49 C48 C47 124.03(19) . . ?
O11 B1 O21 106.61(15) . . ?
O12 B1 O11 114.05(16) . . ?
O12 B1 O21 107.55(16) . . ?
O12 B1 O22 107.65(15) . . ?
O22 B1 O11 109.33(16) . . ?
O22 B1 O21 111.70(16) . . ?
C10 O11 B1 120.76(15) . . ?
C12 O12 B1 116.98(14) . . ?
C20 O21 B1 120.87(15) . . ?
C22 O22 B1 118.59(15) . . ?
O10 C10 O11 120.89(17) . . ?
O10 C10 C11 123.56(17) . . ?
O11 C10 C11 115.49(16) . . ?
C12 C11 C10 120.31(17) . . ?
C16 C11 C10 120.32(18) . . ?
C16 C11 C12 119.24(18) . . ?
O12 C12 C11 121.09(16) . . ?
O12 C12 C13 119.01(17) . . ?
C13 C12 C11 119.90(17) . . ?
C14 C13 C12 119.71(18) . . ?
C13 C14 C15 120.89(18) . . ?
C16 C15 C14 119.23(19) . . ?
C15 C16 C11 120.97(19) . . ?
O20 C20 O21 120.22(17) . . ?
O20 C20 C21 123.12(17) . . ?
O21 C20 C21 116.52(16) . . ?
C22 C21 C20 119.69(16) . . ?
C26 C21 C20 120.48(17) . . ?
C26 C21 C22 119.59(17) . . ?
O22 C22 C21 121.72(17) . . ?
O22 C22 C23 118.36(17) . . ?
C23 C22 C21 119.90(17) . . ?
C24 C23 C22 119.42(18) . . ?
C23 C24 C25 121.06(17) . . ?
C26 C25 C24 119.33(17) . . ?
C25 C26 C21 120.64(18) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O20 0.91(3) 1.91(3) 2.790(2) 160(2) .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C40 C41 N2 -76.48(18) . . . . ?
O1 C40 C41 C42 45.98(19) . . . . ?
O2 C36 C37 C38 -178.00(17) . . . . ?
N1 C31 C32 C33 1.3(3) . . . . ?
N2 C41 C42 C43 5.48(18) . . . . ?
N2 C46 C47 C43 9.34(18) . . . . ?
N2 C46 C47 C48 133.02(15) . . . . ?
C30 O2 C36 C35 3.5(3) . . . . ?
C30 O2 C36 C37 -176.96(16) . . . . ?
C31 N1 C39 C34 -1.8(3) . . . . ?
C31 N1 C39 C38 178.30(17) . . . . ?
C31 C32 C33 C34 -1.7(3) . . . . ?
C31 C32 C33 C40 177.24(16) . . . . ?
C32 C33 C34 C35 179.85(17) . . . . ?
C32 C33 C34 C39 0.5(3) . . . . ?
C32 C33 C40 O1 -21.1(2) . . . . ?
C32 C33 C40 C41 98.57(19) . . . . ?
C33 C34 C35 C36 179.89(17) . . . . ?
C33 C34 C39 N1 1.3(3) . . . . ?
C33 C34 C39 C38 -178.78(16) . . . . ?
C33 C40 C41 N2 161.67(15) . . . . ?
C33 C40 C41 C42 -75.87(18) . . . . ?
C34 C33 C40 O1 157.83(16) . . . . ?
C34 C33 C40 C41 -82.5(2) . . . . ?
C34 C35 C36 O2 178.60(17) . . . . ?
C34 C35 C36 C37 -0.9(3) . . . . ?
C35 C34 C39 N1 -178.08(16) . . . . ?
C35 C34 C39 C38 1.8(3) . . . . ?
C35 C36 C37 C38 1.6(3) . . . . ?
C36 C37 C38 C39 -0.5(3) . . . . ?
C37 C38 C39 N1 178.70(17) . . . . ?
C37 C38 C39 C34 -1.2(3) . . . . ?
C39 N1 C31 C32 0.5(3) . . . . ?
C39 C34 C35 C36 -0.8(3) . . . . ?
C40 C33 C34 C35 0.9(3) . . . . ?
C40 C33 C34 C39 -178.44(16) . . . . ?
C40 C41 C42 C43 -119.31(16) . . . . ?
C41 N2 C45 C44 53.50(19) . . . . ?
C41 N2 C46 C47 -68.07(17) . . . . ?
C41 C42 C43 C44 55.84(18) . . . . ?
C41 C42 C43 C47 -63.11(18) . . . . ?
C42 C43 C44 C45 -65.59(19) . . . . ?
C42 C43 C47 C46 53.80(18) . . . . ?
C42 C43 C47 C48 -69.7(2) . . . . ?
C43 C44 C45 N2 10.6(2) . . . . ?
C43 C47 C48 C49 -95.7(2) . . . . ?
C44 C43 C47 C46 -65.89(18) . . . . ?
C44 C43 C47 C48 170.58(15) . . . . ?
C45 N2 C41 C40 63.24(19) . . . . ?
C45 N2 C41 C42 -62.80(18) . . . . ?
C45 N2 C46 C47 56.31(18) . . . . ?
C46 N2 C41 C40 -175.61(15) . . . . ?
C46 N2 C41 C42 58.36(17) . . . . ?
C46 N2 C45 C44 -68.16(17) . . . . ?
C46 C47 C48 C49 143.28(19) . . . . ?
C47 C43 C44 C45 54.52(19) . . . . ?
B1 O11 C10 O10 -166.43(18) . . . . ?
B1 O11 C10 C11 16.1(2) . . . . ?
B1 O12 C12 C11 -15.3(2) . . . . ?
B1 O12 C12 C13 164.47(17) . . . . ?
B1 O21 C20 O20 -163.05(17) . . . . ?
B1 O21 C20 C21 21.2(2) . . . . ?
B1 O22 C22 C21 -12.6(3) . . . . ?
B1 O22 C22 C23 168.82(17) . . . . ?
O10 C10 C11 C12 -170.76(19) . . . . ?
O10 C10 C11 C16 5.2(3) . . . . ?
O11 B1 O12 C12 36.2(2) . . . . ?
O11 B1 O21 C20 80.74(19) . . . . ?
O11 B1 O22 C22 -84.8(2) . . . . ?
O11 C10 C11 C12 6.7(3) . . . . ?
O11 C10 C11 C16 -177.40(16) . . . . ?
O12 B1 O11 C10 -37.7(2) . . . . ?
O12 B1 O21 C20 -156.54(15) . . . . ?
O12 B1 O22 C22 150.85(15) . . . . ?
O12 C12 C13 C14 -177.87(17) . . . . ?
O20 C20 C21 C22 -173.46(18) . . . . ?
O20 C20 C21 C26 0.9(3) . . . . ?
O21 B1 O11 C10 80.88(19) . . . . ?
O21 B1 O12 C12 -81.82(19) . . . . ?
O21 B1 O22 C22 33.0(2) . . . . ?
O21 C20 C21 C22 2.2(2) . . . . ?
O21 C20 C21 C26 176.54(16) . . . . ?
O22 B1 O11 C10 -158.23(15) . . . . ?
O22 B1 O12 C12 157.68(15) . . . . ?
O22 B1 O21 C20 -38.6(2) . . . . ?
O22 C22 C23 C24 179.94(16) . . . . ?
C10 C11 C12 O12 -7.0(3) . . . . ?
C10 C11 C12 C13 173.18(17) . . . . ?
C10 C11 C16 C15 -174.44(18) . . . . ?
C11 C12 C13 C14 1.9(3) . . . . ?
C12 C11 C16 C15 1.5(3) . . . . ?
C12 C13 C14 C15 0.3(3) . . . . ?
C13 C14 C15 C16 -1.5(3) . . . . ?
C14 C15 C16 C11 0.6(3) . . . . ?
C16 C11 C12 O12 176.98(17) . . . . ?
C16 C11 C12 C13 -2.8(3) . . . . ?
C20 C21 C22 O22 -6.8(3) . . . . ?
C20 C21 C22 C23 171.74(17) . . . . ?
C20 C21 C26 C25 -172.65(17) . . . . ?
C21 C22 C23 C24 1.3(3) . . . . ?
C22 C21 C26 C25 1.7(3) . . . . ?
C22 C23 C24 C25 1.0(3) . . . . ?
C23 C24 C25 C26 -1.9(3) . . . . ?
C24 C25 C26 C21 0.6(3) . . . . ?
C26 C21 C22 O22 178.80(17) . . . . ?
C26 C21 C22 C23 -2.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_lawr111b
_database_code_depnum_ccdc_archive 'CCDC 1581661'
_audit_update_record             
;
2017-10-24 deposited with the CCDC.
2017-12-18 downloaded from the CCDC.
;
_audit_creation_date             2017-10-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C14 H8 B O6, C16 H36 N'
_chemical_formula_sum            'C30 H44 B N O6'
_chemical_formula_weight         525.47
_chemical_absolute_configuration ad
_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'
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.
;
_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                   9.49961(15)
_cell_length_b                   13.42524(18)
_cell_length_c                   12.0837(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.1708(19)
_cell_angle_gamma                90
_cell_volume                     1446.58(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9687
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.3900
_cell_measurement_theta_min      3.8890
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21361
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.500
_diffrn_reflns_theta_min         3.897
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3577
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     80.00 106.00   1.00    8.00    --  110.57  61.00 150.00   26
  2  ω     19.00  58.00   1.00    2.00    --   40.57  37.00  60.00   39
  3  ω     90.00 116.00   1.00    2.00    --   40.57  77.00  90.00   26
  4  ω     81.00 168.00   1.00    8.00    --  110.57  61.00 120.00   87
  5  ω    141.00 167.00   1.00    8.00    --  110.57  77.00  90.00   26
  6  ω    119.00 177.00   1.00    8.00    --  110.57  77.00 -30.00   58
  7  ω    116.00 142.00   1.00    8.00    --  110.57  59.00-157.19   26
  8  ω     83.00 109.00   1.00    8.00    --  110.57  62.00-171.81   26
  9  ω     81.00 109.00   1.00    8.00    --  110.57  59.00-157.19   28
 10  ω     80.00 115.00   1.00    8.00    --  110.57  62.00-128.15   35
 11  ω     80.00 107.00   1.00    8.00    --  110.57  61.00 -60.00   27
 12  ω     82.00 178.00   1.00    8.00    --  110.57  61.00 -90.00   96
 13  ω     80.00 111.00   1.00    8.00    --  110.57  61.00  60.00   31
 14  ω     78.00 105.00   1.00    8.00    --  110.57  77.00   0.00   27
 15  ω     77.00 103.00   1.00    8.00    --  110.57  77.00 -30.00   26
 16  ω     83.00 114.00   1.00    8.00    --  110.57  61.00   0.00   31
 17  ω     80.00 126.00   1.00    8.00    --  110.57  61.00  30.00   46
 18  ω     80.00 106.00   1.00    8.00    --  110.57  61.00  90.00   26
 19  ω     81.00 175.00   1.00    8.00    --  110.57  58.00  74.14   94
 20  ω     77.00 178.00   1.00    8.00    --  110.57  77.00 150.00  101
 21  ω     82.00 108.00   1.00    8.00    --  110.57  61.00 -30.00   26
 22  ω     82.00 147.00   1.00    8.00    --  110.57  59.00  15.18   65
 23  ω     77.00 103.00   1.00    8.00    --  110.57  77.00  90.00   26
 24  ω     77.00 103.00   1.00    8.00    --  110.57  77.00 120.00   26
 25  ω     77.00 166.00   1.00    8.00    --  110.57  77.00  30.00   89
 26  ω     78.00 174.00   1.00    8.00    --  110.57  70.00-153.53   96
 27  ω     77.00 103.00   1.00    8.00    --  110.57  75.00-130.40   26
 28  ω     77.00 103.00   1.00    8.00    --  110.57  77.00 -90.00   26
 29  ω     77.00 161.00   1.00    8.00    --  110.57  77.00 -60.00   84
 30  ω     77.00 175.00   1.00    8.00    --  110.57  77.00-120.00   98
 31  ω     80.00 106.00   1.00    8.00    --  110.57  61.00-180.00   26
 32  ω     21.00  66.00   1.00    2.00    --   40.57  57.00 -90.00   45
 33  ω     15.00  56.00   1.00    2.00    --   40.57  77.00   0.00   41
 34  ω      7.00 104.00   1.00    2.00    --   40.57  77.00 -60.00   97
 35  ω     11.00  52.00   1.00    2.00    --   40.57  57.00-180.00   41
 36  ω     10.00 112.00   1.00    2.00    --   40.57  77.00-180.00  102
 37  ω     33.00  86.00   1.00    8.00    --  110.57 -94.00 -60.00   53
 38  ω     51.00 122.00   1.00    8.00    --  110.57-125.00  30.00   71
 39  ω     82.00 108.00   1.00    8.00    --  110.57 -94.00 150.00   26
 40  ω     58.00 144.00   1.00    8.00    --  110.57 -77.00  60.00   86
 41  ω     33.00  98.00   1.00    2.00    --   40.57-125.00 -90.00   65
 42  ω     26.00  97.00   1.00    8.00    --  110.57 -94.00-120.00   71
 43  ω     29.00 103.00   1.00    8.00    --  110.57 -94.00  60.00   74
 44  ω     29.00  54.00   1.00    8.00    --  110.57 -94.00 150.00   25
 45  ω      7.00  79.00   1.00    2.00    --   40.57  77.00  90.00   72
 46  ω    -35.00  -9.00   1.00    2.00    --  -40.57 -77.00  90.00   26
 47  ω    -63.00  32.00   1.00    2.00    --  -40.57  57.00  90.00   95
 48  ω    -70.00   9.00   1.00    2.00    --  -40.57  57.00   0.00   79
 49  ω    -67.00  30.00   1.00    2.00    --  -40.57  57.00-150.00   97
 50  ω   -119.00 -56.00   1.00    2.00    --  -40.57 -77.00  90.00   63
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1222214000
_diffrn_orient_matrix_UB_12      -0.0811002000
_diffrn_orient_matrix_UB_13      0.0307505000
_diffrn_orient_matrix_UB_21      0.1095257000
_diffrn_orient_matrix_UB_22      0.0714820000
_diffrn_orient_matrix_UB_23      0.0880284000
_diffrn_orient_matrix_UB_31      -0.0538631000
_diffrn_orient_matrix_UB_32      -0.0384048000
_diffrn_orient_matrix_UB_33      0.0987985000
_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_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.907
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                4937
_reflns_number_total             5194
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.120
_refine_diff_density_min         -0.149
_refine_diff_density_rms         0.029
_refine_ls_abs_structure_details 
;
 Flack x determined using 2232 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5194
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0277
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0338P)²+0.0761P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0643
_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 Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C35(H35A,H35B), C36(H36A,H36B),
  C37(H37A,H37B)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C23(H23), C24(H24), C25(H25), C26(H26)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C34(H34A,H34B,H34C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
B1 B 0.2714(2) 0.42738(16) 0.21872(19) 0.0171(4) Uani 1 1 d . . . . .
O10 O 0.46476(16) 0.65308(11) 0.20464(14) 0.0259(3) Uani 1 1 d . . . . .
O11 O 0.39206(14) 0.50052(10) 0.22717(12) 0.0182(3) Uani 1 1 d . . . . .
O12 O 0.13996(14) 0.44144(10) 0.11427(12) 0.0189(3) Uani 1 1 d . . . . .
O20 O 0.24149(16) 0.40911(11) 0.50702(13) 0.0222(3) Uani 1 1 d . . . . .
O21 O 0.22722(14) 0.44244(10) 0.32448(12) 0.0187(3) Uani 1 1 d . . . . .
O22 O 0.32733(15) 0.32818(10) 0.21241(12) 0.0190(3) Uani 1 1 d . . . . .
C10 C 0.3663(2) 0.59068(15) 0.17981(17) 0.0170(4) Uani 1 1 d . . . . .
C11 C 0.2134(2) 0.60916(14) 0.09486(17) 0.0166(4) Uani 1 1 d . . . . .
C12 C 0.1087(2) 0.53203(14) 0.06485(17) 0.0159(4) Uani 1 1 d . . . . .
C13 C -0.0335(2) 0.54881(16) -0.01928(18) 0.0203(4) Uani 1 1 d . . . . .
H13 H -0.1049 0.4963 -0.0413 0.024 Uiso 1 1 calc R . . . .
C14 C -0.0696(2) 0.64156(18) -0.07005(18) 0.0250(4) Uani 1 1 d . . . . .
H14 H -0.1665 0.6525 -0.1268 0.030 Uiso 1 1 calc R . . . .
C15 C 0.0336(3) 0.71972(16) -0.0395(2) 0.0262(5) Uani 1 1 d . . . . .
H15 H 0.0071 0.7836 -0.0743 0.031 Uiso 1 1 calc R . . . .
C16 C 0.1754(2) 0.70279(15) 0.04227(18) 0.0217(4) Uani 1 1 d . . . . .
H16 H 0.2471 0.7551 0.0627 0.026 Uiso 1 1 calc R . . . .
C20 C 0.27464(19) 0.38733(13) 0.42135(17) 0.0156(4) Uani 1 1 d . . . . .
C21 C 0.36459(19) 0.29831(13) 0.41639(17) 0.0153(4) Uani 1 1 d . . . . .
C22 C 0.38616(19) 0.27359(14) 0.31067(17) 0.0155(4) Uani 1 1 d . . . . .
C23 C 0.4683(2) 0.18835(14) 0.30528(18) 0.0188(4) Uani 1 1 d . . . . .
H23 H 0.4829 0.1712 0.2337 0.023 Uiso 1 1 calc R . . . .
C24 C 0.5282(2) 0.12890(14) 0.40401(19) 0.0208(4) Uani 1 1 d . . . . .
H24 H 0.5845 0.0714 0.4000 0.025 Uiso 1 1 calc R . . . .
C25 C 0.5067(2) 0.15274(15) 0.50921(19) 0.0215(4) Uani 1 1 d . . . . .
H25 H 0.5473 0.1114 0.5766 0.026 Uiso 1 1 calc R . . . .
C26 C 0.4257(2) 0.23696(14) 0.51494(18) 0.0186(4) Uani 1 1 d . . . . .
H26 H 0.4114 0.2534 0.5868 0.022 Uiso 1 1 calc R . . . .
N1 N 0.93346(17) 0.70383(12) 0.33257(15) 0.0160(3) Uani 1 1 d . . . . .
C1 C 0.9267(2) 0.69380(14) 0.45592(17) 0.0168(4) Uani 1 1 d . . . . .
H1A H 0.8355 0.6555 0.4508 0.020 Uiso 1 1 calc R . . . .
H1B H 0.9160 0.7612 0.4855 0.020 Uiso 1 1 calc R . . . .
C2 C 1.0614(2) 0.64330(15) 0.54535(18) 0.0187(4) Uani 1 1 d . . . . .
H2A H 1.1527 0.6833 0.5562 0.022 Uiso 1 1 calc R . . . .
H2B H 1.0761 0.5767 0.5160 0.022 Uiso 1 1 calc R . . . .
C3 C 1.0367(2) 0.63275(14) 0.66268(18) 0.0206(4) Uani 1 1 d . . . . .
H3A H 0.9441 0.5940 0.6512 0.025 Uiso 1 1 calc R . . . .
H3B H 1.0235 0.6996 0.6924 0.025 Uiso 1 1 calc R . . . .
C4 C 1.1696(2) 0.58040(15) 0.75358(19) 0.0222(4) Uani 1 1 d . . . . .
H4A H 1.1866 0.5159 0.7222 0.033 Uiso 1 1 calc GR . . . .
H4B H 1.1478 0.5699 0.8263 0.033 Uiso 1 1 calc GR . . . .
H4C H 1.2595 0.6218 0.7705 0.033 Uiso 1 1 calc GR . . . .
C5 C 0.79250(19) 0.76039(14) 0.25982(17) 0.0168(4) Uani 1 1 d . . . . .
H5A H 0.7041 0.7188 0.2538 0.020 Uiso 1 1 calc R . . . .
H5B H 0.7856 0.8218 0.3031 0.020 Uiso 1 1 calc R . . . .
C6 C 0.7836(2) 0.78955(16) 0.13563(19) 0.0238(4) Uani 1 1 d . . . . .
H6A H 0.8261 0.7354 0.1011 0.029 Uiso 1 1 calc R . . . .
H6B H 0.8440 0.8504 0.1392 0.029 Uiso 1 1 calc R . . . .
C7 C 0.6202(2) 0.80884(16) 0.05691(19) 0.0245(4) Uani 1 1 d . . . . .
H7A H 0.6175 0.8225 -0.0243 0.029 Uiso 1 1 calc R . . . .
H7B H 0.5611 0.7476 0.0543 0.029 Uiso 1 1 calc R . . . .
C8 C 0.5459(2) 0.89479(18) 0.0971(2) 0.0325(5) Uani 1 1 d . . . . .
H8A H 0.4420 0.9016 0.0435 0.049 Uiso 1 1 calc GR . . . .
H8B H 0.6007 0.9565 0.0965 0.049 Uiso 1 1 calc GR . . . .
H8C H 0.5468 0.8818 0.1771 0.049 Uiso 1 1 calc GR . . . .
C31 C 0.9389(2) 0.60139(14) 0.28012(18) 0.0173(4) Uani 1 1 d . . . . .
H31A H 0.9271 0.6099 0.1960 0.021 Uiso 1 1 calc R . . . .
H31B H 1.0395 0.5725 0.3204 0.021 Uiso 1 1 calc R . . . .
C32 C 0.8220(2) 0.52727(14) 0.28819(19) 0.0192(4) Uani 1 1 d . . . . .
H32A H 0.7217 0.5589 0.2606 0.023 Uiso 1 1 calc R . . . .
H32B H 0.8450 0.5067 0.3712 0.023 Uiso 1 1 calc R . . . .
C33 C 0.8211(2) 0.43609(15) 0.21255(19) 0.0234(4) Uani 1 1 d . . . . .
H33A H 0.7910 0.4566 0.1289 0.028 Uiso 1 1 calc R . . . .
H33B H 0.9238 0.4083 0.2361 0.028 Uiso 1 1 calc R . . . .
C34 C 0.7143(2) 0.35586(14) 0.2248(2) 0.0234(4) Uani 1 1 d . . . . .
H34A H 0.6132 0.3838 0.2046 0.035 Uiso 1 1 calc GR . . . .
H34B H 0.7483 0.3316 0.3063 0.035 Uiso 1 1 calc GR . . . .
H34C H 0.7125 0.3005 0.1715 0.035 Uiso 1 1 calc GR . . . .
C35 C 1.0741(2) 0.75806(14) 0.33408(18) 0.0181(4) Uani 1 1 d . . . . .
H35A H 1.0748 0.7612 0.2524 0.022 Uiso 1 1 calc R . . . .
H35B H 1.1624 0.7185 0.3812 0.022 Uiso 1 1 calc R . . . .
C36 C 1.0911(2) 0.86350(14) 0.3839(2) 0.0229(4) Uani 1 1 d . . . . .
H36A H 1.0631 0.8645 0.4556 0.027 Uiso 1 1 calc R . . . .
H36B H 1.0226 0.9089 0.3252 0.027 Uiso 1 1 calc R . . . .
C37 C 1.2532(2) 0.89998(14) 0.41473(18) 0.0217(4) Uani 1 1 d . . . . .
H37A H 1.2614 0.9677 0.4489 0.026 Uiso 1 1 calc R . . . .
H37B H 1.3202 0.8556 0.4758 0.026 Uiso 1 1 calc R . . . .
C38 C 1.3070(2) 0.90293(18) 0.3104(2) 0.0305(5) Uani 1 1 d . . . . .
H38A H 1.2425 0.9476 0.2500 0.046 Uiso 1 1 calc GR . . . .
H38B H 1.3026 0.8358 0.2776 0.046 Uiso 1 1 calc GR . . . .
H38C H 1.4105 0.9273 0.3362 0.046 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.
;
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
B1 O11 1.486(2) . ?
B1 O12 1.450(2) . ?
B1 O21 1.490(3) . ?
B1 O22 1.446(2) . ?
O10 C10 1.214(3) . ?
O11 C10 1.325(2) . ?
O12 C12 1.342(2) . ?
O20 C20 1.217(2) . ?
O21 C20 1.325(2) . ?
O22 C22 1.342(2) . ?
C10 C11 1.482(3) . ?
C11 C12 1.394(3) . ?
C11 C16 1.399(3) . ?
C12 C13 1.401(3) . ?
C13 C14 1.378(3) . ?
C14 C15 1.396(3) . ?
C15 C16 1.387(3) . ?
C20 C21 1.482(2) . ?
C21 C22 1.402(3) . ?
C21 C26 1.399(3) . ?
C22 C23 1.399(3) . ?
C23 C24 1.384(3) . ?
C24 C25 1.393(3) . ?
C25 C26 1.383(3) . ?
N1 C1 1.520(3) . ?
N1 C5 1.527(2) . ?
N1 C31 1.523(2) . ?
N1 C35 1.516(2) . ?
C1 C2 1.520(2) . ?
C2 C3 1.521(3) . ?
C3 C4 1.529(3) . ?
C5 C6 1.525(3) . ?
C6 C7 1.537(3) . ?
C7 C8 1.517(3) . ?
C31 C32 1.520(3) . ?
C32 C33 1.526(3) . ?
C33 C34 1.522(3) . ?
C35 C36 1.525(3) . ?
C36 C37 1.535(3) . ?
C37 C38 1.514(3) . ?

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
O11 B1 O21 106.87(15) . . ?
O12 B1 O11 112.72(16) . . ?
O12 B1 O21 108.43(15) . . ?
O22 B1 O11 108.89(15) . . ?
O22 B1 O12 107.21(15) . . ?
O22 B1 O21 112.80(16) . . ?
C10 O11 B1 123.42(15) . . ?
C12 O12 B1 119.83(15) . . ?
C20 O21 B1 124.84(15) . . ?
C22 O22 B1 120.32(16) . . ?
O10 C10 O11 120.79(17) . . ?
O10 C10 C11 122.91(18) . . ?
O11 C10 C11 116.29(16) . . ?
C12 C11 C10 119.78(17) . . ?
C12 C11 C16 120.00(17) . . ?
C16 C11 C10 120.19(18) . . ?
O12 C12 C11 121.91(16) . . ?
O12 C12 C13 118.59(17) . . ?
C11 C12 C13 119.49(17) . . ?
C14 C13 C12 119.88(18) . . ?
C13 C14 C15 121.13(18) . . ?
C16 C15 C14 119.08(19) . . ?
C15 C16 C11 120.41(19) . . ?
O20 C20 O21 120.55(17) . . ?
O20 C20 C21 123.36(17) . . ?
O21 C20 C21 116.07(17) . . ?
C22 C21 C20 119.68(17) . . ?
C26 C21 C20 121.08(18) . . ?
C26 C21 C22 119.23(17) . . ?
O22 C22 C21 121.99(17) . . ?
O22 C22 C23 118.31(18) . . ?
C23 C22 C21 119.68(17) . . ?
C24 C23 C22 120.13(19) . . ?
C23 C24 C25 120.51(18) . . ?
C26 C25 C24 119.55(18) . . ?
C25 C26 C21 120.91(19) . . ?
C1 N1 C5 106.46(14) . . ?
C1 N1 C31 110.32(15) . . ?
C31 N1 C5 111.01(14) . . ?
C35 N1 C1 111.47(14) . . ?
C35 N1 C5 111.26(14) . . ?
C35 N1 C31 106.39(14) . . ?
N1 C1 C2 115.25(15) . . ?
C1 C2 C3 109.99(15) . . ?
C2 C3 C4 111.00(17) . . ?
C6 C5 N1 115.73(15) . . ?
C5 C6 C7 110.70(17) . . ?
C8 C7 C6 114.35(18) . . ?
C32 C31 N1 115.73(16) . . ?
C31 C32 C33 109.87(17) . . ?
C34 C33 C32 112.06(17) . . ?
N1 C35 C36 115.04(16) . . ?
C35 C36 C37 110.66(16) . . ?
C38 C37 C36 113.86(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B1 O11 C10 O10 168.13(18) . . . . ?
B1 O11 C10 C11 -12.9(3) . . . . ?
B1 O12 C12 C11 13.6(3) . . . . ?
B1 O12 C12 C13 -166.45(18) . . . . ?
B1 O21 C20 O20 174.71(16) . . . . ?
B1 O21 C20 C21 -7.0(2) . . . . ?
B1 O22 C22 C21 15.5(2) . . . . ?
B1 O22 C22 C23 -166.06(16) . . . . ?
O10 C10 C11 C12 175.89(19) . . . . ?
O10 C10 C11 C16 -2.2(3) . . . . ?
O11 B1 O12 C12 -26.9(2) . . . . ?
O11 B1 O21 C20 -99.03(19) . . . . ?
O11 B1 O22 C22 94.26(19) . . . . ?
O11 C10 C11 C12 -3.1(3) . . . . ?
O11 C10 C11 C16 178.80(18) . . . . ?
O12 B1 O11 C10 27.5(3) . . . . ?
O12 B1 O21 C20 139.20(16) . . . . ?
O12 B1 O22 C22 -143.51(16) . . . . ?
O12 C12 C13 C14 178.90(18) . . . . ?
O20 C20 C21 C22 174.16(17) . . . . ?
O20 C20 C21 C26 -4.4(3) . . . . ?
O21 B1 O11 C10 -91.6(2) . . . . ?
O21 B1 O12 C12 91.18(19) . . . . ?
O21 B1 O22 C22 -24.2(2) . . . . ?
O21 C20 C21 C22 -4.1(2) . . . . ?
O21 C20 C21 C26 177.36(16) . . . . ?
O22 B1 O11 C10 146.30(17) . . . . ?
O22 B1 O12 C12 -146.75(16) . . . . ?
O22 B1 O21 C20 20.6(2) . . . . ?
O22 C22 C23 C24 -178.70(17) . . . . ?
C10 C11 C12 O12 2.7(3) . . . . ?
C10 C11 C12 C13 -177.27(18) . . . . ?
C10 C11 C16 C15 178.36(19) . . . . ?
C11 C12 C13 C14 -1.1(3) . . . . ?
C12 C11 C16 C15 0.2(3) . . . . ?
C12 C13 C14 C15 0.3(3) . . . . ?
C13 C14 C15 C16 0.8(3) . . . . ?
C14 C15 C16 C11 -1.1(3) . . . . ?
C16 C11 C12 O12 -179.17(18) . . . . ?
C16 C11 C12 C13 0.9(3) . . . . ?
C20 C21 C22 O22 -0.1(2) . . . . ?
C20 C21 C22 C23 -178.60(16) . . . . ?
C20 C21 C26 C25 178.52(17) . . . . ?
C21 C22 C23 C24 -0.2(3) . . . . ?
C22 C21 C26 C25 0.0(3) . . . . ?
C22 C23 C24 C25 0.5(3) . . . . ?
C23 C24 C25 C26 -0.5(3) . . . . ?
C24 C25 C26 C21 0.3(3) . . . . ?
C26 C21 C22 O22 178.40(16) . . . . ?
C26 C21 C22 C23 -0.1(3) . . . . ?
N1 C1 C2 C3 -176.83(16) . . . . ?
N1 C5 C6 C7 158.62(16) . . . . ?
N1 C31 C32 C33 169.26(16) . . . . ?
N1 C35 C36 C37 163.63(17) . . . . ?
C1 N1 C5 C6 173.40(16) . . . . ?
C1 N1 C31 C32 49.3(2) . . . . ?
C1 N1 C35 C36 -59.7(2) . . . . ?
C1 C2 C3 C4 178.97(15) . . . . ?
C5 N1 C1 C2 -177.31(15) . . . . ?
C5 N1 C31 C32 -68.5(2) . . . . ?
C5 N1 C35 C36 59.0(2) . . . . ?
C5 C6 C7 C8 62.7(2) . . . . ?
C31 N1 C1 C2 62.2(2) . . . . ?
C31 N1 C5 C6 -66.5(2) . . . . ?
C31 N1 C35 C36 180.00(16) . . . . ?
C31 C32 C33 C34 175.61(17) . . . . ?
C35 N1 C1 C2 -55.8(2) . . . . ?
C35 N1 C5 C6 51.8(2) . . . . ?
C35 N1 C31 C32 170.34(16) . . . . ?
C35 C36 C37 C38 60.1(2) . . . . ?

_olex2_date_sample_data_collection 2017-08-15
_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 1.074
_oxdiff_exptl_absorpt_empirical_full_min 0.955
####################################################################### 
# 
# 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_gem39cult
_database_code_depnum_ccdc_archive 'CCDC 1581667'
_audit_update_record             
;
2017-10-24 deposited with the CCDC.
2017-12-18 downloaded from the CCDC.
;
_audit_creation_date             2017-10-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C14 H6 B Cl2 O6), C15 H28 N2, H2 O'
_chemical_formula_sum            'C43 H42 B2 Cl4 N2 O13'
_chemical_formula_weight         958.20
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'N2 B2 O12 C28 Cl4'
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'
Cl Cl 0.3639 0.7018 '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.
;
_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                   12.1841(4)
_cell_length_b                   10.7394(3)
_cell_length_c                   16.5166(7)
_cell_angle_alpha                90
_cell_angle_beta                 98.350(3)
_cell_angle_gamma                90
_cell_volume                     2138.29(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7107
_cell_measurement_temperature    99.9(3)
_cell_measurement_theta_max      74.6310
_cell_measurement_theta_min      4.2420
_shelx_estimated_absorpt_T_max   0.940
_shelx_estimated_absorpt_T_min   0.409
_exptl_absorpt_coefficient_mu    3.108
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13467
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.499
_diffrn_reflns_theta_min         4.229
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3587
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    153.00 178.00   1.00   50.00    --  110.57  61.00  90.00   25
  2  ω   -115.00 -15.00   1.00   15.00    --  -40.82 -37.00-120.00  100
  3  ω   -115.00  -7.00   1.00   15.00    --  -40.82 -77.00  60.00  108
  4  ω   -101.00 -70.00   1.00   15.00    --  -40.82 -37.00  90.00   31
  5  ω    -69.00  29.00   1.00   15.00    --  -40.82  57.00-180.00   98
  6  ω    -98.00 -56.00   1.00   15.00    --  -40.82 -77.00 150.00   42
  7  ω    -32.00  -7.00   1.00   15.00    --  -40.82 -77.00 150.00   25
  8  ω     37.00  82.00   1.00   15.00    --   40.82 -99.00 -90.00   45
  9  ω     26.00  80.00   1.00   50.00    --  110.57 -94.00 -60.00   54
 10  ω    103.00 170.00   1.00   50.00    --  110.57 111.00 -90.00   67
 11  ω     83.00 157.00   1.00   50.00    --  110.57  45.00 150.00   74
 12  ω     77.00 103.00   1.00   50.00    --  110.57  77.00  30.00   26
 13  ω    116.00 177.00   1.00   50.00    --  110.57  77.00  30.00   61
 14  ω     61.00  87.00   1.00   50.00    --  110.57 -30.00  30.00   26
 15  ω     81.00 107.00   1.00   50.00    --  110.57  61.00  90.00   26
 16  ω     26.00  74.00   1.00   50.00    --  110.57 -94.00  60.00   48
 17  ω     85.00 128.00   1.00   50.00    --  110.57  30.00 150.00   43
 18  ω    121.00 178.00   1.00   50.00    --  110.57  77.00   0.00   57
 19  ω     80.00 107.00   1.00   50.00    --  110.57  61.00  60.00   27
 20  ω     77.00 103.00   1.00   50.00    --  110.57  77.00  90.00   26
 21  ω     80.00 106.00   1.00   50.00    --  110.57  61.00  30.00   26
 22  ω    101.00 177.00   1.00   50.00    --  110.57 111.00-150.00   76
 23  ω     81.00 107.00   1.00   50.00    --  110.57  61.00 120.00   26
 24  ω     85.00 111.00   1.00   50.00    --  110.57  45.00  30.00   26
 25  ω     77.00 103.00   1.00   50.00    --  110.57  77.00  60.00   26
 26  ω     83.00 108.00   1.00   50.00    --  110.57  45.00  60.00   25
 27  ω     78.00 104.00   1.00   50.00    --  110.57  77.00 120.00   26
 28  ω     84.00 112.00   1.00   50.00    --  110.57  45.00 120.00   28
 29  ω     34.00  75.00   1.00   50.00    --  110.57 -30.00 120.00   41
 30  ω     77.00 102.00   1.00   50.00    --  110.57  77.00   0.00   25
 31  ω     50.00  85.00   1.00   50.00    --  110.57-111.00-120.00   35
 32  ω     80.00 106.00   1.00   50.00    --  110.57  61.00   0.00   26
 33  ω     82.00 171.00   1.00   50.00    --  110.57  56.00  76.41   89
 34  ω     84.00 131.00   1.00   50.00    --  110.57  36.00  48.24   47
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0133977000
_diffrn_orient_matrix_UB_12      0.0138285000
_diffrn_orient_matrix_UB_13      0.0937380000
_diffrn_orient_matrix_UB_21      0.1121407000
_diffrn_orient_matrix_UB_22      0.0660309000
_diffrn_orient_matrix_UB_23      -0.0009225000
_diffrn_orient_matrix_UB_31      -0.0597018000
_diffrn_orient_matrix_UB_32      0.1266719000
_diffrn_orient_matrix_UB_33      -0.0097415000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.887
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                12273
_reflns_number_total             13467
_reflns_special_details          
;
 _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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.019(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         13467
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      1.022
_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)+(0.0980P)²+1.1200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1445
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.3898(14)
 0.6102(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 O1W-H1WA \\sim O1W-H1WB
 with sigma of 0.02
4.a Ternary CH refined with riding coordinates:
 C35(H35), C37(H37), C39(H39), C41(H41)
4.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C36(H36A,
 H36B), C38(H38A,H38B), C40(H40A,H40B), C42(H42A,H42B), C43(H43A,H43B),
 C44(H44A,H44B), C45(H45A,H45B)
4.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C16(H16A), C23(H23), C24(H24), C26(H26), C13A(H13A),
 C14A(H14A), C16A(H16B), C23A(H23A), C24A(H24A), C26A(H26A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
B1 B 0.2507(6) 0.3045(7) 0.4409(4) 0.0202(14) Uani 1 1 d . . . . .
Cl1 Cl 0.72092(13) 0.08872(15) 0.33184(9) 0.0260(3) Uani 1 1 d . . . . .
Cl2 Cl -0.28451(14) 0.46673(18) 0.39079(12) 0.0368(4) Uani 1 1 d . . . . .
O10 O 0.4154(4) 0.4519(5) 0.3047(3) 0.0253(10) Uani 1 1 d . . . . .
O11 O 0.2964(4) 0.4009(4) 0.3887(3) 0.0202(9) Uani 1 1 d . . . . .
O12 O 0.3393(4) 0.2354(4) 0.4895(3) 0.0220(10) Uani 1 1 d . . . . .
O20 O 0.0267(4) 0.1462(4) 0.3173(3) 0.0223(9) Uani 1 1 d . . . . .
O21 O 0.1854(4) 0.2155(4) 0.3845(3) 0.0210(9) Uani 1 1 d . . . . .
O22 O 0.1874(4) 0.3665(4) 0.4954(3) 0.0230(10) Uani 1 1 d . . . . .
C10 C 0.3861(5) 0.3803(6) 0.3554(4) 0.0193(13) Uani 1 1 d . . . . .
C11 C 0.4532(5) 0.2697(6) 0.3850(4) 0.0195(12) Uani 1 1 d . . . . .
C12 C 0.4264(5) 0.2041(6) 0.4537(4) 0.0191(12) Uani 1 1 d . . . . .
C13 C 0.4957(6) 0.1046(6) 0.4848(4) 0.0230(13) Uani 1 1 d . . . . .
H13 H 0.4802 0.0606 0.5317 0.028 Uiso 1 1 calc R . . . .
C14 C 0.5855(5) 0.0705(6) 0.4480(4) 0.0216(13) Uani 1 1 d . . . . .
H14 H 0.6317 0.0035 0.4695 0.026 Uiso 1 1 calc R . . . .
C15 C 0.6084(5) 0.1353(6) 0.3786(4) 0.0207(12) Uani 1 1 d . . . . .
C16 C 0.5435(5) 0.2343(6) 0.3478(4) 0.0194(13) Uani 1 1 d . . . . .
H16A H 0.5605 0.2782 0.3012 0.023 Uiso 1 1 calc R . . . .
C20 C 0.0761(5) 0.2217(6) 0.3639(4) 0.0170(12) Uani 1 1 d . . . . .
C21 C 0.0187(5) 0.3203(6) 0.4049(4) 0.0182(12) Uani 1 1 d . . . . .
C22 C 0.0793(6) 0.3862(6) 0.4713(4) 0.0196(12) Uani 1 1 d . . . . .
C23 C 0.0220(6) 0.4710(6) 0.5144(4) 0.0234(13) Uani 1 1 d . . . . .
H23 H 0.0601 0.5131 0.5608 0.028 Uiso 1 1 calc R . . . .
C24 C -0.0887(6) 0.4937(7) 0.4901(4) 0.0260(14) Uani 1 1 d . . . . .
H24 H -0.1268 0.5515 0.5196 0.031 Uiso 1 1 calc R . . . .
C25 C -0.1455(6) 0.4322(7) 0.4223(4) 0.0253(14) Uani 1 1 d . . . . .
C26 C -0.0930(5) 0.3446(6) 0.3806(4) 0.0220(13) Uani 1 1 d . . . . .
H26 H -0.1329 0.3012 0.3356 0.026 Uiso 1 1 calc R . . . .
B2 B 0.2666(6) 0.2344(7) 0.0673(4) 0.0189(14) Uani 1 1 d . . . . .
Cl1A Cl 0.78836(13) 0.43966(16) 0.16201(10) 0.0298(4) Uani 1 1 d . . . . .
Cl2A Cl -0.23673(15) 0.03326(18) 0.11989(11) 0.0333(4) Uani 1 1 d . . . . .
O10A O 0.4959(4) 0.0698(4) 0.1819(3) 0.0243(10) Uani 1 1 d . . . . .
O11A O 0.3370(4) 0.1347(4) 0.1138(3) 0.0210(9) Uani 1 1 d . . . . .
O12A O 0.3319(4) 0.3138(5) 0.0219(3) 0.0243(10) Uani 1 1 d . . . . .
O20A O 0.0839(4) 0.3733(4) 0.1938(3) 0.0238(10) Uani 1 1 d . . . . .
O21A O 0.2211(4) 0.3121(4) 0.1288(3) 0.0204(9) Uani 1 1 d . . . . .
O22A O 0.1831(4) 0.1732(5) 0.0105(3) 0.0254(10) Uani 1 1 d . . . . .
C10A C 0.4416(5) 0.1504(6) 0.1397(4) 0.0183(12) Uani 1 1 d . . . . .
C11A C 0.4966(5) 0.2652(6) 0.1144(4) 0.0170(12) Uani 1 1 d . . . . .
C12A C 0.4360(5) 0.3417(6) 0.0553(4) 0.0182(12) Uani 1 1 d . . . . .
C13A C 0.4872(6) 0.4477(7) 0.0279(4) 0.0228(13) Uani 1 1 d . . . . .
H13A H 0.4473 0.4999 -0.0126 0.027 Uiso 1 1 calc R . . . .
C14A C 0.5953(5) 0.4760(6) 0.0598(4) 0.0215(13) Uani 1 1 d . . . . .
H14A H 0.6302 0.5473 0.0409 0.026 Uiso 1 1 calc R . . . .
C15A C 0.6534(5) 0.3998(6) 0.1198(4) 0.0197(12) Uani 1 1 d . . . . .
C16A C 0.6047(6) 0.2939(6) 0.1465(4) 0.0203(13) Uani 1 1 d . . . . .
H16B H 0.6452 0.2415 0.1865 0.024 Uiso 1 1 calc R . . . .
C20A C 0.1197(6) 0.3015(6) 0.1460(4) 0.0190(12) Uani 1 1 d . . . . .
C21A C 0.0503(5) 0.2015(6) 0.1033(4) 0.0184(13) Uani 1 1 d . . . . .
C22A C 0.0851(5) 0.1441(7) 0.0352(4) 0.0217(13) Uani 1 1 d . . . . .
C23A C 0.0149(6) 0.0580(7) -0.0097(4) 0.0297(16) Uani 1 1 d . . . . .
H23A H 0.0359 0.0212 -0.0575 0.036 Uiso 1 1 calc R . . . .
C24A C -0.0842(6) 0.0266(8) 0.0150(4) 0.0311(16) Uani 1 1 d . . . . .
H24A H -0.1313 -0.0324 -0.0155 0.037 Uiso 1 1 calc R . . . .
C25A C -0.1161(5) 0.0809(7) 0.0847(4) 0.0243(13) Uani 1 1 d . . . . .
C26A C -0.0502(5) 0.1699(6) 0.1282(4) 0.0198(13) Uani 1 1 d . . . . .
H26A H -0.0732 0.2089 0.1745 0.024 Uiso 1 1 calc R . . . .
N1 N 0.1700(5) 0.7494(6) 0.3187(4) 0.0250(12) Uani 1 1 d . . . . .
H1 H 0.188(9) 0.706(11) 0.286(7) 0.06(3) Uiso 1 1 d . . . . .
N16 N 0.3926(5) 0.8427(5) 0.2021(3) 0.0231(12) Uani 1 1 d . . . . .
H16 H 0.423(7) 0.909(9) 0.205(5) 0.03(2) Uiso 1 1 d . . . . .
C31 C 0.0807(7) 0.6842(7) 0.3576(5) 0.0354(18) Uani 1 1 d . . . . .
H31A H 0.0572 0.7383 0.4005 0.042 Uiso 1 1 calc R . . . .
H31B H 0.1111 0.6063 0.3841 0.042 Uiso 1 1 calc R . . . .
C32 C -0.0191(6) 0.6537(8) 0.2941(6) 0.0403(19) Uani 1 1 d . . . . .
H32A H 0.0029 0.5926 0.2545 0.048 Uiso 1 1 calc R . . . .
H32B H -0.0778 0.6154 0.3215 0.048 Uiso 1 1 calc R . . . .
C33 C -0.0646(7) 0.7697(9) 0.2486(7) 0.052(2) Uani 1 1 d . . . . .
H33A H -0.0949 0.8269 0.2869 0.063 Uiso 1 1 calc R . . . .
H33B H -0.1256 0.7465 0.2049 0.063 Uiso 1 1 calc R . . . .
C34 C 0.0274(7) 0.8352(9) 0.2111(7) 0.047(2) Uani 1 1 d . . . . .
H34A H 0.0529 0.7804 0.1694 0.057 Uiso 1 1 calc R . . . .
H34B H -0.0023 0.9125 0.1835 0.057 Uiso 1 1 calc R . . . .
C35 C 0.1248(6) 0.8670(7) 0.2759(6) 0.0340(17) Uani 1 1 d . . . . .
H35 H 0.0963 0.9211 0.3176 0.041 Uiso 1 1 calc R . . . .
C36 C 0.2698(6) 0.7719(7) 0.3814(4) 0.0302(15) Uani 1 1 d . . . . .
H36A H 0.3024 0.6907 0.4003 0.036 Uiso 1 1 calc R . . . .
H36B H 0.2461 0.8144 0.4292 0.036 Uiso 1 1 calc R . . . .
C37 C 0.3589(6) 0.8507(7) 0.3495(4) 0.0268(15) Uani 1 1 d . . . . .
H37 H 0.4158 0.8721 0.3973 0.032 Uiso 1 1 calc R . . . .
C38 C 0.3077(6) 0.9714(7) 0.3152(5) 0.0335(17) Uani 1 1 d . . . . .
H38A H 0.3650 1.0253 0.2966 0.040 Uiso 1 1 calc R . . . .
H38B H 0.2738 1.0165 0.3576 0.040 Uiso 1 1 calc R . . . .
C39 C 0.2195(6) 0.9381(7) 0.2434(5) 0.0334(16) Uani 1 1 d . . . . .
H39 H 0.1883 1.0174 0.2179 0.040 Uiso 1 1 calc R . . . .
C40 C 0.2709(6) 0.8631(6) 0.1770(4) 0.0268(15) Uani 1 1 d . . . . .
H40A H 0.2331 0.7815 0.1684 0.032 Uiso 1 1 calc R . . . .
H40B H 0.2588 0.9091 0.1246 0.032 Uiso 1 1 calc R . . . .
C41 C 0.4195(5) 0.7822(6) 0.2859(4) 0.0197(13) Uani 1 1 d . . . . .
H41 H 0.3924 0.6942 0.2815 0.024 Uiso 1 1 calc R . . . .
C42 C 0.5439(6) 0.7799(7) 0.3087(5) 0.0294(15) Uani 1 1 d . . . . .
H42A H 0.5629 0.7394 0.3628 0.035 Uiso 1 1 calc R . . . .
H42B H 0.5719 0.8665 0.3136 0.035 Uiso 1 1 calc R . . . .
C43 C 0.6013(6) 0.7110(7) 0.2466(5) 0.0329(17) Uani 1 1 d . . . . .
H43A H 0.5809 0.6218 0.2460 0.040 Uiso 1 1 calc R . . . .
H43B H 0.6828 0.7175 0.2617 0.040 Uiso 1 1 calc R . . . .
C44 C 0.5666(6) 0.7671(7) 0.1617(5) 0.0326(16) Uani 1 1 d . . . . .
H44A H 0.5959 0.8530 0.1606 0.039 Uiso 1 1 calc R . . . .
H44B H 0.5990 0.7174 0.1206 0.039 Uiso 1 1 calc R . . . .
C45 C 0.4420(7) 0.7697(7) 0.1398(4) 0.0312(16) Uani 1 1 d . . . . .
H45A H 0.4215 0.8080 0.0851 0.037 Uiso 1 1 calc R . . . .
H45B H 0.4126 0.6836 0.1375 0.037 Uiso 1 1 calc R . . . .
O1W O 0.2293(4) 0.5675(4) 0.2207(3) 0.0231(10) Uani 1 1 d D . . . .
H1WA H 0.176(8) 0.524(11) 0.204(7) 0.07(4) Uiso 1 1 d D . . . .
H1WB H 0.284(7) 0.536(10) 0.246(5) 0.05(3) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 O11 1.505(8) . ?
B1 O12 1.453(8) . ?
B1 O21 1.482(8) . ?
B1 O22 1.432(8) . ?
Cl1 C15 1.743(7) . ?
Cl2 C25 1.738(7) . ?
O10 C10 1.227(8) . ?
O11 C10 1.312(8) . ?
O12 C12 1.331(8) . ?
O20 C20 1.216(8) . ?
O21 C20 1.327(8) . ?
O22 C22 1.336(8) . ?
C10 C11 1.484(9) . ?
C11 C12 1.415(9) . ?
C11 C16 1.389(9) . ?
C12 C13 1.411(9) . ?
C13 C14 1.375(9) . ?
C14 C15 1.403(9) . ?
C15 C16 1.377(9) . ?
C20 C21 1.485(9) . ?
C21 C22 1.420(8) . ?
C21 C26 1.386(9) . ?
C22 C23 1.403(9) . ?
C23 C24 1.372(10) . ?
C24 C25 1.394(10) . ?
C25 C26 1.377(10) . ?
B2 O11A 1.511(8) . ?
B2 O12A 1.447(9) . ?
B2 O21A 1.483(8) . ?
B2 O22A 1.438(8) . ?
Cl1A C15A 1.743(6) . ?
Cl2A C25A 1.735(7) . ?
O10A C10A 1.241(8) . ?
O11A C10A 1.295(8) . ?
O12A C12A 1.341(7) . ?
O20A C20A 1.227(8) . ?
O21A C20A 1.313(8) . ?
O22A C22A 1.354(8) . ?
C10A C11A 1.492(8) . ?
C11A C12A 1.401(9) . ?
C11A C16A 1.381(9) . ?
C12A C13A 1.404(9) . ?
C13A C14A 1.380(9) . ?
C14A C15A 1.397(9) . ?
C15A C16A 1.384(9) . ?
C20A C21A 1.481(9) . ?
C21A C22A 1.401(9) . ?
C21A C26A 1.390(9) . ?
C22A C23A 1.397(9) . ?
C23A C24A 1.372(10) . ?
C24A C25A 1.395(10) . ?
C25A C26A 1.381(9) . ?
N1 C31 1.513(9) . ?
N1 C35 1.512(9) . ?
N1 C36 1.498(9) . ?
N16 C40 1.497(9) . ?
N16 C41 1.520(8) . ?
N16 C45 1.490(9) . ?
C31 C32 1.522(12) . ?
C32 C33 1.517(12) . ?
C33 C34 1.529(12) . ?
C34 C35 1.518(12) . ?
C35 C39 1.544(10) . ?
C36 C37 1.529(10) . ?
C37 C38 1.512(11) . ?
C37 C41 1.554(9) . ?
C38 C39 1.522(11) . ?
C39 C40 1.564(11) . ?
C41 C42 1.508(9) . ?
C42 C43 1.517(11) . ?
C43 C44 1.528(11) . ?
C44 C45 1.509(11) . ?

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
O12 B1 O11 111.1(5) . . ?
O12 B1 O21 107.8(6) . . ?
O21 B1 O11 107.0(5) . . ?
O22 B1 O11 108.5(6) . . ?
O22 B1 O12 108.4(5) . . ?
O22 B1 O21 114.0(6) . . ?
C10 O11 B1 121.6(5) . . ?
C12 O12 B1 117.4(5) . . ?
C20 O21 B1 123.7(5) . . ?
C22 O22 B1 118.9(5) . . ?
O10 C10 O11 121.6(6) . . ?
O10 C10 C11 121.7(6) . . ?
O11 C10 C11 116.7(5) . . ?
C12 C11 C10 118.9(6) . . ?
C16 C11 C10 120.5(6) . . ?
C16 C11 C12 120.6(6) . . ?
O12 C12 C11 121.5(6) . . ?
O12 C12 C13 120.2(6) . . ?
C13 C12 C11 118.2(6) . . ?
C14 C13 C12 120.9(6) . . ?
C13 C14 C15 119.6(6) . . ?
C14 C15 Cl1 118.8(5) . . ?
C16 C15 Cl1 120.2(5) . . ?
C16 C15 C14 120.9(6) . . ?
C15 C16 C11 119.7(6) . . ?
O20 C20 O21 121.0(6) . . ?
O20 C20 C21 122.8(6) . . ?
O21 C20 C21 116.1(5) . . ?
C22 C21 C20 118.8(6) . . ?
C26 C21 C20 120.7(6) . . ?
C26 C21 C22 120.5(6) . . ?
O22 C22 C21 122.0(6) . . ?
O22 C22 C23 119.6(6) . . ?
C23 C22 C21 118.3(6) . . ?
C24 C23 C22 120.5(6) . . ?
C23 C24 C25 120.2(6) . . ?
C24 C25 Cl2 119.2(6) . . ?
C26 C25 Cl2 120.0(5) . . ?
C26 C25 C24 120.9(6) . . ?
C25 C26 C21 119.5(6) . . ?
O12A B2 O11A 111.5(5) . . ?
O12A B2 O21A 108.2(5) . . ?
O21A B2 O11A 106.9(5) . . ?
O22A B2 O11A 107.6(5) . . ?
O22A B2 O12A 108.8(5) . . ?
O22A B2 O21A 113.9(5) . . ?
C10A O11A B2 122.3(5) . . ?
C12A O12A B2 118.5(5) . . ?
C20A O21A B2 123.8(5) . . ?
C22A O22A B2 118.7(5) . . ?
O10A C10A O11A 120.9(6) . . ?
O10A C10A C11A 120.6(6) . . ?
O11A C10A C11A 118.4(5) . . ?
C12A C11A C10A 117.8(6) . . ?
C16A C11A C10A 121.2(6) . . ?
C16A C11A C12A 121.0(6) . . ?
O12A C12A C11A 121.8(6) . . ?
O12A C12A C13A 119.1(6) . . ?
C11A C12A C13A 119.0(6) . . ?
C14A C13A C12A 120.0(6) . . ?
C13A C14A C15A 119.9(6) . . ?
C14A C15A Cl1A 119.4(5) . . ?
C16A C15A Cl1A 119.9(5) . . ?
C16A C15A C14A 120.7(6) . . ?
C11A C16A C15A 119.3(6) . . ?
O20A C20A O21A 121.2(6) . . ?
O20A C20A C21A 122.1(6) . . ?
O21A C20A C21A 116.7(6) . . ?
C22A C21A C20A 118.9(6) . . ?
C26A C21A C20A 120.2(6) . . ?
C26A C21A C22A 120.8(6) . . ?
O22A C22A C21A 121.5(6) . . ?
O22A C22A C23A 119.4(6) . . ?
C23A C22A C21A 119.0(6) . . ?
C24A C23A C22A 120.1(6) . . ?
C23A C24A C25A 120.4(6) . . ?
C24A C25A Cl2A 120.3(5) . . ?
C26A C25A Cl2A 119.1(5) . . ?
C26A C25A C24A 120.5(6) . . ?
C25A C26A C21A 119.0(6) . . ?
C35 N1 C31 110.4(6) . . ?
C36 N1 C31 110.1(6) . . ?
C36 N1 C35 113.1(6) . . ?
C40 N16 C41 112.9(5) . . ?
C45 N16 C40 111.6(6) . . ?
C45 N16 C41 110.4(5) . . ?
N1 C31 C32 111.0(6) . . ?
C33 C32 C31 111.3(7) . . ?
C32 C33 C34 110.0(7) . . ?
C35 C34 C33 111.2(8) . . ?
N1 C35 C34 109.7(6) . . ?
N1 C35 C39 109.6(6) . . ?
C34 C35 C39 114.4(7) . . ?
N1 C36 C37 113.4(6) . . ?
C36 C37 C41 113.7(6) . . ?
C38 C37 C36 109.2(6) . . ?
C38 C37 C41 111.3(6) . . ?
C37 C38 C39 107.3(6) . . ?
C35 C39 C40 112.6(6) . . ?
C38 C39 C35 108.9(7) . . ?
C38 C39 C40 110.9(6) . . ?
N16 C40 C39 111.3(6) . . ?
N16 C41 C37 110.6(5) . . ?
C42 C41 N16 108.1(5) . . ?
C42 C41 C37 113.4(6) . . ?
C41 C42 C43 112.6(6) . . ?
C42 C43 C44 109.6(6) . . ?
C45 C44 C43 111.3(6) . . ?
N16 C45 C44 109.7(6) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O1W 0.78(11) 1.94(12) 2.701(8) 167(12) .
N16 H16 O10A 0.79(10) 2.01(10) 2.787(7) 166(8) 1_565
O1W H1WA O20A 0.81(8) 1.96(9) 2.730(7) 157(12) .
O1W H1WB O10 0.81(7) 1.96(7) 2.774(6) 177(10) .

_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 2.587
_oxdiff_exptl_absorpt_empirical_full_min 0.531
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.3898(14) 10694 8368 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.6102(14) 10582 8368 nmt -0.9961 -0.0084 0.0196 0.0061 -0.9996 0.0027 0.4274
0.0087 0.9949

_twin_special_details            
;
Component 2 rotated by 179.6394° 
 around [0.01 0.00 1.00] (reciprocal) or [0.21 0.00 0.98] (direct)
;
####################################################################### 
# 
# 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_lawr13cult3
_database_code_depnum_ccdc_archive 'CCDC 1581658'
_audit_update_record             
;
2017-10-24 deposited with the CCDC.
2017-12-18 downloaded from the CCDC.
;
_audit_creation_date             2017-10-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H27 N2, C14 H8 B O6'
_chemical_formula_sum            'C29 H35 B N2 O6'
_chemical_formula_weight         518.40
_chemical_absolute_configuration ad
_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'
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.
;
_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                   11.5542(4)
_cell_length_b                   18.7836(5)
_cell_length_c                   11.9810(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.040(3)
_cell_angle_gamma                90
_cell_volume                     2590.18(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8309
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.0830
_cell_measurement_theta_min      3.8200
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.929
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14696
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.473
_diffrn_reflns_theta_min         3.704
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3577
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     67.00 107.00   1.00    8.00    --  110.57 -94.00 150.00   40
  2  ω     26.00 104.00   1.00    8.00    --  110.57 -94.00  60.00   78
  3  ω     46.00  94.00   1.00    8.00    --  110.57-111.00 -30.00   48
  4  ω     68.00  95.00   1.00    2.00    --   40.20-125.00 -60.00   27
  5  ω     83.00 177.00   1.00    8.00    --  110.57  30.00-150.00   94
  6  ω    142.00 169.00   1.00    8.00    --  110.57  61.00-150.00   27
  7  ω    139.00 165.00   1.00    8.00    --  110.57  54.00-131.56   26
  8  ω    100.00 169.00   1.00    8.00    --  110.57 111.00 -30.00   69
  9  ω    100.00 171.00   1.00    8.00    --  110.57 111.00  90.00   71
 10  ω    148.00 178.00   1.00    8.00    --  110.57  76.00 139.27   30
 11  ω    138.00 177.00   1.00    8.00    --  110.57  61.00 120.00   39
 12  ω    101.00 168.00   1.00    8.00    --  110.57 111.00  30.00   67
 13  ω     82.00 108.00   1.00    8.00    --  110.57  54.00-131.56   26
 14  ω     80.00 106.00   1.00    8.00    --  110.57  61.00-120.00   26
 15  ω     84.00 109.00   1.00    8.00    --  110.57  45.00-150.00   25
 16  ω     83.00 164.00   1.00    8.00    --  110.57  45.00-180.00   81
 17  ω     85.00 111.00   1.00    8.00    --  110.57  30.00-120.00   26
 18  ω     78.00 104.00   1.00    8.00    --  110.57  72.00-118.17   26
 19  ω     82.00 109.00   1.00    8.00    --  110.57  61.00 -90.00   27
 20  ω     83.00 178.00   1.00    8.00    --  110.57  45.00 -90.00   95
 21  ω     80.00 106.00   1.00    8.00    --  110.57  61.00-180.00   26
 22  ω     78.00 103.00   1.00    8.00    --  110.57  77.00-150.00   25
 23  ω     77.00 103.00   1.00    8.00    --  110.57  77.00-180.00   26
 24  ω     80.00 106.00   1.00    8.00    --  110.57  61.00-150.00   26
 25  ω     78.00 105.00   1.00    8.00    --  110.57  72.00-130.85   27
 26  ω     77.00 103.00   1.00    8.00    --  110.57  77.00-120.00   26
 27  ω     81.00 139.00   1.00    8.00    --  110.57  30.00 -90.00   58
 28  ω     43.00  70.00   1.00    2.00    --   40.20  37.00-150.00   27
 29  ω     46.00  73.00   1.00    2.00    --   40.20  77.00-180.00   27
 30  ω     32.00  70.00   1.00    2.00    --   40.20  37.00-120.00   38
 31  ω     13.00  81.00   1.00    2.00    --   40.20  57.00-120.00   68
 32  ω      8.00  48.00   1.00    2.00    --   40.20  77.00-150.00   40
 33  ω    -69.00  33.00   1.00    2.00    --  -40.20  57.00 -60.00  102
 34  ω     83.00 110.00   1.00    8.00    --  110.57  45.00 150.00   27
 35  ω     77.00 103.00   1.00    8.00    --  110.57  77.00 150.00   26
 36  ω     81.00 106.00   1.00    8.00    --  110.57  61.00 120.00   25
 37  ω     80.00 107.00   1.00    8.00    --  110.57  61.00 150.00   27
 38  ω     80.00 106.00   1.00    8.00    --  110.57  63.00 135.74   26
 39  ω     77.00 103.00   1.00    8.00    --  110.57  76.00 139.27   26
 40  ω     55.00  82.00   1.00    2.00    --   40.20  57.00 150.00   27
 41  ω    -70.00  31.00   1.00    2.00    --  -40.20  57.00  60.00  101
 42  ω   -110.00 -17.00   1.00    2.00    --  -40.20 -57.00 -90.00   93
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1243712000
_diffrn_orient_matrix_UB_12      -0.0301135000
_diffrn_orient_matrix_UB_13      -0.0052686000
_diffrn_orient_matrix_UB_21      0.0148059000
_diffrn_orient_matrix_UB_22      -0.0142589000
_diffrn_orient_matrix_UB_23      0.1270629000
_diffrn_orient_matrix_UB_31      -0.0470188000
_diffrn_orient_matrix_UB_32      0.0749999000
_diffrn_orient_matrix_UB_33      0.0219771000
_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_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.935
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                13505
_reflns_number_total             14696
_reflns_special_details          
;
 _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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.168
_refine_diff_density_min         -0.132
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details 
;
 Flack x determined using 3886 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         14696
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.012
_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)+(0.0570P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0826
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5372(7)
 0.4628(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Ternary CH refined with riding coordinates:
 C35(H35), C37(H37), C39(H39), C45(H45), C35A(H35A), C37A(H37A), C39A(H39A),
 C45A(H45A)
3.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C36(H36A,
 H36B), C38(H38A,H38B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B),
 C43(H43A,H43B), C44(H44A,H44B), C31A(H31C,H31D), C32A(H32C,H32D), C33A(H33C,
 H33D), C34A(H34C,H34D), C36A(H36C,H36D), C38A(H38C,H38D), C40A(H40C,H40D),
 C41A(H41C,H41D), C42A(H42C,H42D), C43A(H43C,H43D), C44A(H44C,H44D)
3.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C23(H23), C24(H24), C25(H25),
 C26(H26), C13A(H13A), C14A(H14A), C15A(H15A), C16A(H16A), C23A(H23A),
 C24A(H24A), C25A(H25A), C26A(H26A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
N1 N 0.3444(2) 0.62231(14) 0.01717(19) 0.0240(5) Uani 1 1 d . . . . .
H1 H 0.284(4) 0.594(3) 0.054(4) 0.053(13) Uiso 1 1 d . . . . .
N16 N 0.2001(2) 0.62123(13) 0.18832(19) 0.0227(5) Uani 1 1 d . . . . .
C31 C 0.3894(3) 0.57992(18) -0.0765(2) 0.0305(7) Uani 1 1 d . . . . .
H31A H 0.3269 0.5749 -0.1381 0.037 Uiso 1 1 calc R . . . .
H31B H 0.4110 0.5316 -0.0489 0.037 Uiso 1 1 calc R . . . .
C32 C 0.4943(3) 0.61467(19) -0.1218(3) 0.0342(8) Uani 1 1 d . . . . .
H32A H 0.4711 0.6609 -0.1566 0.041 Uiso 1 1 calc R . . . .
H32B H 0.5233 0.5839 -0.1804 0.041 Uiso 1 1 calc R . . . .
C33 C 0.5907(3) 0.6266(2) -0.0292(3) 0.0363(8) Uani 1 1 d . . . . .
H33A H 0.6571 0.6507 -0.0600 0.044 Uiso 1 1 calc R . . . .
H33B H 0.6180 0.5802 0.0024 0.044 Uiso 1 1 calc R . . . .
C34 C 0.5453(3) 0.67246(19) 0.0629(3) 0.0313(7) Uani 1 1 d . . . . .
H34A H 0.6077 0.6791 0.1241 0.038 Uiso 1 1 calc R . . . .
H34B H 0.5233 0.7199 0.0321 0.038 Uiso 1 1 calc R . . . .
C35 C 0.4401(3) 0.63823(18) 0.1102(2) 0.0268(7) Uani 1 1 d . . . . .
H35 H 0.4660 0.5917 0.1445 0.032 Uiso 1 1 calc R . . . .
C36 C 0.2764(3) 0.68703(16) -0.0240(2) 0.0255(6) Uani 1 1 d . . . . .
H36A H 0.2109 0.6721 -0.0778 0.031 Uiso 1 1 calc R . . . .
H36B H 0.3273 0.7188 -0.0640 0.031 Uiso 1 1 calc R . . . .
C37 C 0.2293(3) 0.72776(17) 0.0726(3) 0.0254(6) Uani 1 1 d . . . . .
H37 H 0.1891 0.7715 0.0415 0.030 Uiso 1 1 calc R . . . .
C38 C 0.3315(3) 0.75063(17) 0.1538(3) 0.0299(7) Uani 1 1 d . . . . .
H38A H 0.3040 0.7800 0.2147 0.036 Uiso 1 1 calc R . . . .
H38B H 0.3873 0.7791 0.1141 0.036 Uiso 1 1 calc R . . . .
C39 C 0.3900(3) 0.68288(18) 0.2020(2) 0.0274(6) Uani 1 1 d . . . . .
H39 H 0.4555 0.6971 0.2576 0.033 Uiso 1 1 calc R . . . .
C40 C 0.3016(3) 0.64131(17) 0.2638(2) 0.0269(7) Uani 1 1 d . . . . .
H40A H 0.3388 0.5978 0.2970 0.032 Uiso 1 1 calc R . . . .
H40B H 0.2762 0.6708 0.3256 0.032 Uiso 1 1 calc R . . . .
C41 C 0.1206(3) 0.57936(18) 0.2517(2) 0.0276(7) Uani 1 1 d . . . . .
H41A H 0.0964 0.6083 0.3147 0.033 Uiso 1 1 calc R . . . .
H41B H 0.1619 0.5368 0.2837 0.033 Uiso 1 1 calc R . . . .
C42 C 0.0136(3) 0.55600(17) 0.1784(3) 0.0289(7) Uani 1 1 d . . . . .
H42A H 0.0371 0.5244 0.1182 0.035 Uiso 1 1 calc R . . . .
H42B H -0.0385 0.5288 0.2239 0.035 Uiso 1 1 calc R . . . .
C43 C -0.0508(3) 0.61986(18) 0.1267(3) 0.0287(7) Uani 1 1 d . . . . .
H43A H -0.0824 0.6487 0.1861 0.034 Uiso 1 1 calc R . . . .
H43B H -0.1164 0.6037 0.0741 0.034 Uiso 1 1 calc R . . . .
C44 C 0.0327(3) 0.66477(17) 0.0642(3) 0.0275(7) Uani 1 1 d . . . . .
H44A H 0.0547 0.6379 -0.0018 0.033 Uiso 1 1 calc R . . . .
H44B H -0.0075 0.7088 0.0367 0.033 Uiso 1 1 calc R . . . .
C45 C 0.1423(3) 0.68483(16) 0.1373(2) 0.0237(6) Uani 1 1 d . . . . .
H45 H 0.1186 0.7156 0.1995 0.028 Uiso 1 1 calc R . . . .
N1A N 0.0899(3) 0.38307(15) 0.5162(2) 0.0265(6) Uani 1 1 d . . . . .
H1A H 0.163(4) 0.406(2) 0.534(3) 0.036(10) Uiso 1 1 d . . . . .
N16A N 0.2768(3) 0.39005(14) 0.6752(2) 0.0310(6) Uani 1 1 d . . . . .
C31A C 0.0346(3) 0.41409(19) 0.4089(2) 0.0333(8) Uani 1 1 d . . . . .
H31C H 0.0817 0.4012 0.3468 0.040 Uiso 1 1 calc R . . . .
H31D H 0.0341 0.4666 0.4151 0.040 Uiso 1 1 calc R . . . .
C32A C -0.0887(3) 0.3881(2) 0.3815(3) 0.0358(8) Uani 1 1 d . . . . .
H32C H -0.0884 0.3360 0.3691 0.043 Uiso 1 1 calc R . . . .
H32D H -0.1225 0.4111 0.3118 0.043 Uiso 1 1 calc R . . . .
C33A C -0.1628(4) 0.4056(2) 0.4776(3) 0.0423(9) Uani 1 1 d . . . . .
H33C H -0.1681 0.4579 0.4863 0.051 Uiso 1 1 calc R . . . .
H33D H -0.2424 0.3867 0.4603 0.051 Uiso 1 1 calc R . . . .
C34A C -0.1093(4) 0.3730(2) 0.5853(3) 0.0441(9) Uani 1 1 d . . . . .
H34C H -0.1114 0.3205 0.5784 0.053 Uiso 1 1 calc R . . . .
H34D H -0.1562 0.3865 0.6473 0.053 Uiso 1 1 calc R . . . .
C35A C 0.0162(4) 0.39705(18) 0.6137(3) 0.0342(8) Uani 1 1 d . . . . .
H35A H 0.0145 0.4498 0.6251 0.041 Uiso 1 1 calc R . . . .
C36A C 0.1224(3) 0.30606(18) 0.5055(3) 0.0339(7) Uani 1 1 d . . . . .
H36C H 0.1755 0.3009 0.4456 0.041 Uiso 1 1 calc R . . . .
H36D H 0.0516 0.2778 0.4841 0.041 Uiso 1 1 calc R . . . .
C37A C 0.1815(3) 0.27740(18) 0.6154(3) 0.0364(8) Uani 1 1 d . . . . .
H37A H 0.1970 0.2255 0.6053 0.044 Uiso 1 1 calc R . . . .
C38A C 0.0985(4) 0.2850(2) 0.7064(3) 0.0462(10) Uani 1 1 d . . . . .
H38C H 0.1333 0.2642 0.7776 0.055 Uiso 1 1 calc R . . . .
H38D H 0.0246 0.2600 0.6843 0.055 Uiso 1 1 calc R . . . .
C39A C 0.0765(4) 0.3645(2) 0.7210(3) 0.0436(10) Uani 1 1 d . . . . .
H39A H 0.0241 0.3704 0.7825 0.052 Uiso 1 1 calc R . . . .
C40A C 0.1919(4) 0.3996(2) 0.7577(3) 0.0418(9) Uani 1 1 d . . . . .
H40C H 0.1793 0.4512 0.7691 0.050 Uiso 1 1 calc R . . . .
H40D H 0.2233 0.3791 0.8302 0.050 Uiso 1 1 calc R . . . .
C41A C 0.3855(4) 0.4264(2) 0.7135(3) 0.0451(10) Uani 1 1 d . . . . .
H41C H 0.4166 0.4058 0.7861 0.054 Uiso 1 1 calc R . . . .
H41D H 0.3692 0.4774 0.7256 0.054 Uiso 1 1 calc R . . . .
C42A C 0.4757(4) 0.4196(2) 0.6304(3) 0.0466(10) Uani 1 1 d . . . . .
H42C H 0.5482 0.4436 0.6604 0.056 Uiso 1 1 calc R . . . .
H42D H 0.4475 0.4435 0.5595 0.056 Uiso 1 1 calc R . . . .
C43A C 0.5010(4) 0.3420(2) 0.6073(3) 0.0462(10) Uani 1 1 d . . . . .
H43C H 0.5372 0.3190 0.6761 0.055 Uiso 1 1 calc R . . . .
H43D H 0.5555 0.3383 0.5484 0.055 Uiso 1 1 calc R . . . .
C44A C 0.3866(3) 0.3047(2) 0.5690(3) 0.0399(8) Uani 1 1 d . . . . .
H44C H 0.3553 0.3246 0.4960 0.048 Uiso 1 1 calc R . . . .
H44D H 0.4015 0.2533 0.5584 0.048 Uiso 1 1 calc R . . . .
C45A C 0.2971(3) 0.31369(18) 0.6537(3) 0.0333(8) Uani 1 1 d . . . . .
H45A H 0.3286 0.2912 0.7256 0.040 Uiso 1 1 calc R . . . .
O10 O 0.2118(2) 0.48010(11) 0.01542(16) 0.0265(5) Uani 1 1 d . . . . .
O11 O 0.37176(19) 0.41631(11) 0.05555(16) 0.0229(4) Uani 1 1 d . . . . .
O12 O 0.36597(19) 0.29780(11) 0.13934(17) 0.0240(5) Uani 1 1 d . . . . .
O20 O 0.7219(2) 0.37765(13) 0.0597(2) 0.0351(5) Uani 1 1 d . . . . .
O21 O 0.5427(2) 0.34481(12) 0.08796(17) 0.0259(5) Uani 1 1 d . . . . .
O22 O 0.44863(19) 0.39447(11) 0.24474(16) 0.0223(4) Uani 1 1 d . . . . .
C10 C 0.2587(3) 0.42552(16) 0.0545(2) 0.0210(6) Uani 1 1 d . . . . .
C11 C 0.1917(3) 0.36620(15) 0.0983(2) 0.0215(6) Uani 1 1 d . . . . .
C12 C 0.2504(3) 0.30513(16) 0.1411(2) 0.0213(6) Uani 1 1 d . . . . .
C13 C 0.1866(3) 0.24986(17) 0.1841(2) 0.0259(6) Uani 1 1 d . . . . .
H13 H 0.2254 0.2084 0.2134 0.031 Uiso 1 1 calc R . . . .
C14 C 0.0672(3) 0.25518(17) 0.1842(2) 0.0276(7) Uani 1 1 d . . . . .
H14 H 0.0248 0.2176 0.2147 0.033 Uiso 1 1 calc R . . . .
C15 C 0.0086(3) 0.31493(18) 0.1401(2) 0.0282(7) Uani 1 1 d . . . . .
H15 H -0.0735 0.3179 0.1393 0.034 Uiso 1 1 calc R . . . .
C16 C 0.0710(3) 0.36989(16) 0.0977(2) 0.0238(6) Uani 1 1 d . . . . .
H16 H 0.0312 0.4108 0.0676 0.029 Uiso 1 1 calc R . . . .
C20 C 0.6340(3) 0.38786(17) 0.1062(2) 0.0255(6) Uani 1 1 d . . . . .
C21 C 0.6231(3) 0.44590(17) 0.1882(2) 0.0235(6) Uani 1 1 d . . . . .
C22 C 0.5313(3) 0.44516(16) 0.2569(2) 0.0220(6) Uani 1 1 d . . . . .
C23 C 0.5251(3) 0.49688(17) 0.3401(2) 0.0260(6) Uani 1 1 d . . . . .
H23 H 0.4627 0.4965 0.3868 0.031 Uiso 1 1 calc R . . . .
C24 C 0.6108(3) 0.54881(18) 0.3540(3) 0.0309(7) Uani 1 1 d . . . . .
H24 H 0.6074 0.5835 0.4114 0.037 Uiso 1 1 calc R . . . .
C25 C 0.7019(3) 0.55080(19) 0.2846(3) 0.0325(7) Uani 1 1 d . . . . .
H25 H 0.7593 0.5871 0.2936 0.039 Uiso 1 1 calc R . . . .
C26 C 0.7076(3) 0.49921(18) 0.2027(3) 0.0284(6) Uani 1 1 d . . . . .
H26 H 0.7697 0.5000 0.1557 0.034 Uiso 1 1 calc R . . . .
B1 B 0.4325(3) 0.36256(18) 0.1330(3) 0.0220(7) Uani 1 1 d . . . . .
O10A O 0.25582(19) 0.50915(11) 0.49211(16) 0.0237(4) Uani 1 1 d . . . . .
O11A O 0.11095(18) 0.56686(11) 0.55858(17) 0.0239(4) Uani 1 1 d . . . . .
O12A O 0.13609(19) 0.68641(11) 0.63909(19) 0.0265(5) Uani 1 1 d . . . . .
O20A O -0.2390(2) 0.63559(12) 0.54501(18) 0.0286(5) Uani 1 1 d . . . . .
O21A O -0.04851(19) 0.64465(11) 0.57451(17) 0.0247(4) Uani 1 1 d . . . . .
O22A O 0.05607(18) 0.59343(11) 0.74200(17) 0.0242(4) Uani 1 1 d . . . . .
C10A C 0.2216(3) 0.56094(15) 0.5410(2) 0.0192(6) Uani 1 1 d . . . . .
C11A C 0.2984(3) 0.62079(16) 0.5807(2) 0.0188(6) Uani 1 1 d . . . . .
C12A C 0.2500(3) 0.68143(15) 0.6262(2) 0.0199(6) Uani 1 1 d . . . . .
C13A C 0.3220(3) 0.73944(15) 0.6574(2) 0.0220(6) Uani 1 1 d . . . . .
H13A H 0.2900 0.7809 0.6879 0.026 Uiso 1 1 calc R . . . .
C14A C 0.4392(3) 0.73651(17) 0.6440(2) 0.0252(7) Uani 1 1 d . . . . .
H14A H 0.4871 0.7763 0.6645 0.030 Uiso 1 1 calc R . . . .
C15A C 0.4883(3) 0.67542(17) 0.6003(2) 0.0241(6) Uani 1 1 d . . . . .
H15A H 0.5693 0.6733 0.5923 0.029 Uiso 1 1 calc R . . . .
C16A C 0.4171(3) 0.61814(16) 0.5690(2) 0.0229(6) Uani 1 1 d . . . . .
H16A H 0.4498 0.5766 0.5393 0.028 Uiso 1 1 calc R . . . .
C20A C -0.1499(3) 0.61892(16) 0.5994(2) 0.0230(6) Uani 1 1 d . . . . .
C21A C -0.1461(3) 0.56977(15) 0.6966(2) 0.0205(6) Uani 1 1 d . . . . .
C22A C -0.0425(3) 0.55975(16) 0.7648(2) 0.0217(6) Uani 1 1 d . . . . .
C23A C -0.0412(3) 0.51593(16) 0.8588(2) 0.0247(6) Uani 1 1 d . . . . .
H23A H 0.0288 0.5090 0.9052 0.030 Uiso 1 1 calc R . . . .
C24A C -0.1425(3) 0.48258(18) 0.8840(2) 0.0288(7) Uani 1 1 d . . . . .
H24A H -0.1415 0.4528 0.9482 0.035 Uiso 1 1 calc R . . . .
C25A C -0.2465(3) 0.49206(18) 0.8164(3) 0.0297(7) Uani 1 1 d . . . . .
H25A H -0.3155 0.4688 0.8342 0.036 Uiso 1 1 calc R . . . .
C26A C -0.2476(3) 0.53558(18) 0.7236(2) 0.0262(6) Uani 1 1 d . . . . .
H26A H -0.3179 0.5424 0.6776 0.031 Uiso 1 1 calc R . . . .
B2 B 0.0642(3) 0.62308(18) 0.6304(3) 0.0229(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 H1 1.01(5) . ?
N1 C31 1.506(4) . ?
N1 C35 1.529(4) . ?
N1 C36 1.506(4) . ?
N16 C40 1.466(4) . ?
N16 C41 1.470(4) . ?
N16 C45 1.475(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.518(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.518(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.529(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.527(4) . ?
C35 H35 1.0000 . ?
C35 C39 1.536(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.528(4) . ?
C37 H37 1.0000 . ?
C37 C38 1.525(4) . ?
C37 C45 1.548(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.530(5) . ?
C39 H39 1.0000 . ?
C39 C40 1.528(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.517(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.515(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.526(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.523(4) . ?
C45 H45 1.0000 . ?
N1A H1A 0.96(4) . ?
N1A C31A 1.502(4) . ?
N1A C35A 1.528(4) . ?
N1A C36A 1.503(4) . ?
N16A C40A 1.463(5) . ?
N16A C41A 1.466(5) . ?
N16A C45A 1.480(4) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C31A C32A 1.515(5) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C32A C33A 1.530(5) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C33A C34A 1.511(6) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C34A C35A 1.529(6) . ?
C35A H35A 1.0000 . ?
C35A C39A 1.535(5) . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C36A C37A 1.527(5) . ?
C37A H37A 1.0000 . ?
C37A C38A 1.521(5) . ?
C37A C45A 1.533(5) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C38A C39A 1.527(5) . ?
C39A H39A 1.0000 . ?
C39A C40A 1.518(6) . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
C41A C42A 1.509(6) . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?
C42A C43A 1.518(6) . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C43A C44A 1.530(5) . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C44A C45A 1.520(5) . ?
C45A H45A 1.0000 . ?
O10 C10 1.233(4) . ?
O11 C10 1.316(4) . ?
O11 B1 1.503(4) . ?
O12 C12 1.344(4) . ?
O12 B1 1.445(4) . ?
O20 C20 1.216(4) . ?
O21 C20 1.332(4) . ?
O21 B1 1.464(4) . ?
O22 C22 1.347(4) . ?
O22 B1 1.463(4) . ?
C10 C11 1.479(4) . ?
C11 C12 1.406(4) . ?
C11 C16 1.395(5) . ?
C12 C13 1.398(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(5) . ?
C16 H16 0.9500 . ?
C20 C21 1.480(4) . ?
C21 C22 1.400(4) . ?
C21 C26 1.399(5) . ?
C22 C23 1.398(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.390(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.398(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(5) . ?
C26 H26 0.9500 . ?
O10A C10A 1.219(4) . ?
O11A C10A 1.318(4) . ?
O11A B2 1.493(4) . ?
O12A C12A 1.342(4) . ?
O12A B2 1.449(4) . ?
O20A C20A 1.211(4) . ?
O21A C20A 1.325(4) . ?
O21A B2 1.468(4) . ?
O22A C22A 1.352(4) . ?
O22A B2 1.459(4) . ?
C10A C11A 1.485(4) . ?
C11A C12A 1.400(4) . ?
C11A C16A 1.392(4) . ?
C12A C13A 1.402(4) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.378(5) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.402(4) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.386(4) . ?
C16A H16A 0.9500 . ?
C20A C21A 1.483(4) . ?
C21A C22A 1.402(4) . ?
C21A C26A 1.400(4) . ?
C22A C23A 1.394(4) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.385(5) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.401(5) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.379(5) . ?
C26A H26A 0.9500 . ?

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
C31 N1 H1 110(3) . . ?
C31 N1 C35 111.8(3) . . ?
C31 N1 C36 112.7(2) . . ?
C35 N1 H1 105(3) . . ?
C36 N1 H1 102(3) . . ?
C36 N1 C35 113.8(2) . . ?
C40 N16 C41 108.7(2) . . ?
C40 N16 C45 110.9(2) . . ?
C41 N16 C45 111.5(2) . . ?
N1 C31 H31A 109.2 . . ?
N1 C31 H31B 109.2 . . ?
N1 C31 C32 112.2(3) . . ?
H31A C31 H31B 107.9 . . ?
C32 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
C31 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
C31 C32 C33 111.1(3) . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
C32 C33 H33A 109.8 . . ?
C32 C33 H33B 109.8 . . ?
C32 C33 C34 109.5(3) . . ?
H33A C33 H33B 108.2 . . ?
C34 C33 H33A 109.8 . . ?
C34 C33 H33B 109.8 . . ?
C33 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C35 C34 C33 111.4(3) . . ?
C35 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
N1 C35 H35 107.5 . . ?
N1 C35 C39 109.6(3) . . ?
C34 C35 N1 111.1(2) . . ?
C34 C35 H35 107.5 . . ?
C34 C35 C39 113.4(3) . . ?
C39 C35 H35 107.5 . . ?
N1 C36 H36A 109.3 . . ?
N1 C36 H36B 109.3 . . ?
N1 C36 C37 111.5(2) . . ?
H36A C36 H36B 108.0 . . ?
C37 C36 H36A 109.3 . . ?
C37 C36 H36B 109.3 . . ?
C36 C37 H37 108.3 . . ?
C36 C37 C45 114.2(3) . . ?
C38 C37 C36 108.5(3) . . ?
C38 C37 H37 108.3 . . ?
C38 C37 C45 109.1(2) . . ?
C45 C37 H37 108.3 . . ?
C37 C38 H38A 110.2 . . ?
C37 C38 H38B 110.2 . . ?
C37 C38 C39 107.3(3) . . ?
H38A C38 H38B 108.5 . . ?
C39 C38 H38A 110.2 . . ?
C39 C38 H38B 110.2 . . ?
C35 C39 H39 108.2 . . ?
C38 C39 C35 111.4(2) . . ?
C38 C39 H39 108.2 . . ?
C40 C39 C35 112.2(3) . . ?
C40 C39 C38 108.4(3) . . ?
C40 C39 H39 108.2 . . ?
N16 C40 C39 111.4(2) . . ?
N16 C40 H40A 109.4 . . ?
N16 C40 H40B 109.4 . . ?
C39 C40 H40A 109.4 . . ?
C39 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
N16 C41 H41A 109.3 . . ?
N16 C41 H41B 109.3 . . ?
N16 C41 C42 111.7(2) . . ?
H41A C41 H41B 107.9 . . ?
C42 C41 H41A 109.3 . . ?
C42 C41 H41B 109.3 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 108.1 . . ?
C43 C42 C41 110.7(3) . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C42 C43 H43A 109.8 . . ?
C42 C43 H43B 109.8 . . ?
C42 C43 C44 109.2(3) . . ?
H43A C43 H43B 108.3 . . ?
C44 C43 H43A 109.8 . . ?
C44 C43 H43B 109.8 . . ?
C43 C44 H44A 109.1 . . ?
C43 C44 H44B 109.1 . . ?
H44A C44 H44B 107.8 . . ?
C45 C44 C43 112.6(2) . . ?
C45 C44 H44A 109.1 . . ?
C45 C44 H44B 109.1 . . ?
N16 C45 C37 109.8(3) . . ?
N16 C45 C44 111.2(3) . . ?
N16 C45 H45 107.7 . . ?
C37 C45 H45 107.7 . . ?
C44 C45 C37 112.6(2) . . ?
C44 C45 H45 107.7 . . ?
C31A N1A H1A 108(2) . . ?
C31A N1A C35A 111.3(3) . . ?
C35A N1A H1A 107(2) . . ?
C36A N1A H1A 103(3) . . ?
C36A N1A C31A 113.0(3) . . ?
C36A N1A C35A 113.0(2) . . ?
C40A N16A C41A 109.7(3) . . ?
C40A N16A C45A 111.3(3) . . ?
C41A N16A C45A 111.2(3) . . ?
N1A C31A H31C 109.1 . . ?
N1A C31A H31D 109.1 . . ?
N1A C31A C32A 112.4(3) . . ?
H31C C31A H31D 107.8 . . ?
C32A C31A H31C 109.1 . . ?
C32A C31A H31D 109.1 . . ?
C31A C32A H32C 109.6 . . ?
C31A C32A H32D 109.6 . . ?
C31A C32A C33A 110.2(3) . . ?
H32C C32A H32D 108.1 . . ?
C33A C32A H32C 109.6 . . ?
C33A C32A H32D 109.6 . . ?
C32A C33A H33C 109.7 . . ?
C32A C33A H33D 109.7 . . ?
H33C C33A H33D 108.2 . . ?
C34A C33A C32A 110.0(3) . . ?
C34A C33A H33C 109.7 . . ?
C34A C33A H33D 109.7 . . ?
C33A C34A H34C 109.1 . . ?
C33A C34A H34D 109.1 . . ?
C33A C34A C35A 112.3(3) . . ?
H34C C34A H34D 107.9 . . ?
C35A C34A H34C 109.1 . . ?
C35A C34A H34D 109.1 . . ?
N1A C35A C34A 111.1(3) . . ?
N1A C35A H35A 107.1 . . ?
N1A C35A C39A 109.2(3) . . ?
C34A C35A H35A 107.1 . . ?
C34A C35A C39A 114.9(3) . . ?
C39A C35A H35A 107.1 . . ?
N1A C36A H36C 109.4 . . ?
N1A C36A H36D 109.4 . . ?
N1A C36A C37A 111.2(3) . . ?
H36C C36A H36D 108.0 . . ?
C37A C36A H36C 109.4 . . ?
C37A C36A H36D 109.4 . . ?
C36A C37A H37A 108.0 . . ?
C36A C37A C45A 114.4(3) . . ?
C38A C37A C36A 108.8(3) . . ?
C38A C37A H37A 108.0 . . ?
C38A C37A C45A 109.4(3) . . ?
C45A C37A H37A 108.0 . . ?
C37A C38A H38C 110.3 . . ?
C37A C38A H38D 110.3 . . ?
C37A C38A C39A 107.2(3) . . ?
H38C C38A H38D 108.5 . . ?
C39A C38A H38C 110.3 . . ?
C39A C38A H38D 110.3 . . ?
C35A C39A H39A 108.2 . . ?
C38A C39A C35A 111.2(3) . . ?
C38A C39A H39A 108.2 . . ?
C40A C39A C35A 113.1(3) . . ?
C40A C39A C38A 107.9(4) . . ?
C40A C39A H39A 108.2 . . ?
N16A C40A C39A 112.0(3) . . ?
N16A C40A H40C 109.2 . . ?
N16A C40A H40D 109.2 . . ?
C39A C40A H40C 109.2 . . ?
C39A C40A H40D 109.2 . . ?
H40C C40A H40D 107.9 . . ?
N16A C41A H41C 109.2 . . ?
N16A C41A H41D 109.2 . . ?
N16A C41A C42A 112.1(3) . . ?
H41C C41A H41D 107.9 . . ?
C42A C41A H41C 109.2 . . ?
C42A C41A H41D 109.2 . . ?
C41A C42A H42C 109.5 . . ?
C41A C42A H42D 109.5 . . ?
C41A C42A C43A 110.8(3) . . ?
H42C C42A H42D 108.1 . . ?
C43A C42A H42C 109.5 . . ?
C43A C42A H42D 109.5 . . ?
C42A C43A H43C 110.0 . . ?
C42A C43A H43D 110.0 . . ?
C42A C43A C44A 108.7(3) . . ?
H43C C43A H43D 108.3 . . ?
C44A C43A H43C 110.0 . . ?
C44A C43A H43D 110.0 . . ?
C43A C44A H44C 109.3 . . ?
C43A C44A H44D 109.3 . . ?
H44C C44A H44D 108.0 . . ?
C45A C44A C43A 111.6(3) . . ?
C45A C44A H44C 109.3 . . ?
C45A C44A H44D 109.3 . . ?
N16A C45A C37A 109.6(3) . . ?
N16A C45A C44A 110.6(3) . . ?
N16A C45A H45A 108.1 . . ?
C37A C45A H45A 108.1 . . ?
C44A C45A C37A 112.1(3) . . ?
C44A C45A H45A 108.1 . . ?
C10 O11 B1 120.2(2) . . ?
C12 O12 B1 116.7(2) . . ?
C20 O21 B1 120.2(2) . . ?
C22 O22 B1 114.9(2) . . ?
O10 C10 O11 121.0(3) . . ?
O10 C10 C11 122.3(3) . . ?
O11 C10 C11 116.6(3) . . ?
C12 C11 C10 119.5(3) . . ?
C16 C11 C10 121.0(3) . . ?
C16 C11 C12 119.5(3) . . ?
O12 C12 C11 121.7(3) . . ?
O12 C12 C13 119.1(3) . . ?
C13 C12 C11 119.1(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.3(3) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.7(3) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.4(3) . . ?
C16 C15 H15 120.3 . . ?
C11 C16 H16 119.5 . . ?
C15 C16 C11 121.0(3) . . ?
C15 C16 H16 119.5 . . ?
O20 C20 O21 120.7(3) . . ?
O20 C20 C21 122.9(3) . . ?
O21 C20 C21 116.3(3) . . ?
C22 C21 C20 119.7(3) . . ?
C26 C21 C20 120.7(3) . . ?
C26 C21 C22 119.4(3) . . ?
O22 C22 C21 120.7(3) . . ?
O22 C22 C23 119.2(3) . . ?
C23 C22 C21 120.1(3) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.5(3) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 119.5 . . ?
C23 C24 C25 120.9(3) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.2(3) . . ?
C26 C25 H25 120.4 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.9(3) . . ?
C25 C26 H26 119.6 . . ?
O12 B1 O11 112.1(3) . . ?
O12 B1 O21 108.1(3) . . ?
O12 B1 O22 108.8(2) . . ?
O21 B1 O11 107.4(2) . . ?
O22 B1 O11 107.7(2) . . ?
O22 B1 O21 112.7(3) . . ?
C10A O11A B2 123.8(2) . . ?
C12A O12A B2 119.8(2) . . ?
C20A O21A B2 124.3(2) . . ?
C22A O22A B2 119.1(2) . . ?
O10A C10A O11A 120.3(3) . . ?
O10A C10A C11A 123.2(3) . . ?
O11A C10A C11A 116.5(2) . . ?
C12A C11A C10A 119.5(3) . . ?
C16A C11A C10A 120.5(3) . . ?
C16A C11A C12A 119.9(3) . . ?
O12A C12A C11A 122.1(3) . . ?
O12A C12A C13A 118.7(3) . . ?
C11A C12A C13A 119.2(3) . . ?
C12A C13A H13A 119.9 . . ?
C14A C13A C12A 120.3(3) . . ?
C14A C13A H13A 119.9 . . ?
C13A C14A H14A 119.7 . . ?
C13A C14A C15A 120.7(3) . . ?
C15A C14A H14A 119.7 . . ?
C14A C15A H15A 120.4 . . ?
C16A C15A C14A 119.1(3) . . ?
C16A C15A H15A 120.4 . . ?
C11A C16A H16A 119.6 . . ?
C15A C16A C11A 120.8(3) . . ?
C15A C16A H16A 119.6 . . ?
O20A C20A O21A 120.8(3) . . ?
O20A C20A C21A 123.2(3) . . ?
O21A C20A C21A 116.0(3) . . ?
C22A C21A C20A 120.4(3) . . ?
C26A C21A C20A 120.0(3) . . ?
C26A C21A C22A 119.5(3) . . ?
O22A C22A C21A 120.7(3) . . ?
O22A C22A C23A 119.3(3) . . ?
C23A C22A C21A 119.9(3) . . ?
C22A C23A H23A 120.2 . . ?
C24A C23A C22A 119.6(3) . . ?
C24A C23A H23A 120.2 . . ?
C23A C24A H24A 119.5 . . ?
C23A C24A C25A 121.0(3) . . ?
C25A C24A H24A 119.5 . . ?
C24A C25A H25A 120.4 . . ?
C26A C25A C24A 119.2(3) . . ?
C26A C25A H25A 120.4 . . ?
C21A C26A H26A 119.7 . . ?
C25A C26A C21A 120.7(3) . . ?
C25A C26A H26A 119.7 . . ?
O12A B2 O11A 112.8(3) . . ?
O12A B2 O21A 106.6(3) . . ?
O12A B2 O22A 109.3(3) . . ?
O21A B2 O11A 106.5(2) . . ?
O22A B2 O11A 108.3(3) . . ?
O22A B2 O21A 113.4(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 N16 1.01(5) 2.01(5) 2.754(3) 128(4) .
N1A H1A N16A 0.96(4) 2.07(4) 2.754(4) 127(3) .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C31 C32 C33 56.3(4) . . . . ?
N1 C35 C39 C38 -55.1(3) . . . . ?
N1 C35 C39 C40 66.8(3) . . . . ?
N1 C36 C37 C38 59.4(3) . . . . ?
N1 C36 C37 C45 -62.5(3) . . . . ?
N16 C41 C42 C43 -58.1(3) . . . . ?
C31 N1 C35 C34 52.6(3) . . . . ?
C31 N1 C35 C39 178.7(2) . . . . ?
C31 N1 C36 C37 178.5(3) . . . . ?
C31 C32 C33 C34 -57.6(4) . . . . ?
C32 C33 C34 C35 57.6(4) . . . . ?
C33 C34 C35 N1 -55.2(4) . . . . ?
C33 C34 C35 C39 -179.1(3) . . . . ?
C34 C35 C39 C38 69.7(3) . . . . ?
C34 C35 C39 C40 -168.5(3) . . . . ?
C35 N1 C31 C32 -53.4(3) . . . . ?
C35 N1 C36 C37 -52.8(3) . . . . ?
C35 C39 C40 N16 -63.2(3) . . . . ?
C36 N1 C31 C32 76.4(3) . . . . ?
C36 N1 C35 C34 -76.6(3) . . . . ?
C36 N1 C35 C39 49.5(3) . . . . ?
C36 C37 C38 C39 -63.8(3) . . . . ?
C36 C37 C45 N16 61.6(3) . . . . ?
C36 C37 C45 C44 -62.9(4) . . . . ?
C37 C38 C39 C35 63.2(3) . . . . ?
C37 C38 C39 C40 -60.8(3) . . . . ?
C38 C37 C45 N16 -60.0(3) . . . . ?
C38 C37 C45 C44 175.5(3) . . . . ?
C38 C39 C40 N16 60.3(3) . . . . ?
C40 N16 C41 C42 -179.4(3) . . . . ?
C40 N16 C45 C37 58.1(3) . . . . ?
C40 N16 C45 C44 -176.6(2) . . . . ?
C41 N16 C40 C39 178.0(3) . . . . ?
C41 N16 C45 C37 179.4(2) . . . . ?
C41 N16 C45 C44 -55.3(3) . . . . ?
C41 C42 C43 C44 54.7(3) . . . . ?
C42 C43 C44 C45 -53.4(3) . . . . ?
C43 C44 C45 N16 53.9(3) . . . . ?
C43 C44 C45 C37 177.6(3) . . . . ?
C45 N16 C40 C39 -59.1(3) . . . . ?
C45 N16 C41 C42 58.0(3) . . . . ?
C45 C37 C38 C39 61.1(3) . . . . ?
N1A C31A C32A C33A 57.3(4) . . . . ?
N1A C35A C39A C38A -56.6(4) . . . . ?
N1A C35A C39A C40A 65.0(4) . . . . ?
N1A C36A C37A C38A 59.7(4) . . . . ?
N1A C36A C37A C45A -63.0(4) . . . . ?
N16A C41A C42A C43A -57.5(4) . . . . ?
C31A N1A C35A C34A 52.3(4) . . . . ?
C31A N1A C35A C39A -179.9(3) . . . . ?
C31A N1A C36A C37A 178.3(3) . . . . ?
C31A C32A C33A C34A -57.1(4) . . . . ?
C32A C33A C34A C35A 56.4(4) . . . . ?
C33A C34A C35A N1A -54.1(4) . . . . ?
C33A C34A C35A C39A -178.7(3) . . . . ?
C34A C35A C39A C38A 69.0(4) . . . . ?
C34A C35A C39A C40A -169.4(3) . . . . ?
C35A N1A C31A C32A -54.9(4) . . . . ?
C35A N1A C36A C37A -54.2(4) . . . . ?
C35A C39A C40A N16A -63.5(4) . . . . ?
C36A N1A C31A C32A 73.5(4) . . . . ?
C36A N1A C35A C34A -76.1(4) . . . . ?
C36A N1A C35A C39A 51.7(4) . . . . ?
C36A C37A C38A C39A -63.2(4) . . . . ?
C36A C37A C45A N16A 62.5(3) . . . . ?
C36A C37A C45A C44A -60.8(4) . . . . ?
C37A C38A C39A C35A 63.2(5) . . . . ?
C37A C38A C39A C40A -61.3(4) . . . . ?
C38A C37A C45A N16A -59.8(4) . . . . ?
C38A C37A C45A C44A 176.9(3) . . . . ?
C38A C39A C40A N16A 60.0(4) . . . . ?
C40A N16A C41A C42A -178.7(3) . . . . ?
C40A N16A C45A C37A 56.6(3) . . . . ?
C40A N16A C45A C44A -179.3(3) . . . . ?
C41A N16A C40A C39A 178.7(3) . . . . ?
C41A N16A C45A C37A 179.2(3) . . . . ?
C41A N16A C45A C44A -56.6(4) . . . . ?
C41A C42A C43A C44A 55.1(4) . . . . ?
C42A C43A C44A C45A -55.4(4) . . . . ?
C43A C44A C45A N16A 56.5(4) . . . . ?
C43A C44A C45A C37A 179.2(3) . . . . ?
C45A N16A C40A C39A -57.8(4) . . . . ?
C45A N16A C41A C42A 57.7(4) . . . . ?
C45A C37A C38A C39A 62.4(4) . . . . ?
O10 C10 C11 C12 179.5(3) . . . . ?
O10 C10 C11 C16 -0.4(4) . . . . ?
O11 C10 C11 C12 1.9(4) . . . . ?
O11 C10 C11 C16 -178.0(2) . . . . ?
O12 C12 C13 C14 -178.3(3) . . . . ?
O20 C20 C21 C22 -165.5(3) . . . . ?
O20 C20 C21 C26 10.5(5) . . . . ?
O21 C20 C21 C22 12.2(4) . . . . ?
O21 C20 C21 C26 -171.8(3) . . . . ?
O22 C22 C23 C24 179.3(3) . . . . ?
C10 O11 B1 O12 40.4(4) . . . . ?
C10 O11 B1 O21 159.0(2) . . . . ?
C10 O11 B1 O22 -79.3(3) . . . . ?
C10 C11 C12 O12 -2.7(4) . . . . ?
C10 C11 C12 C13 178.9(2) . . . . ?
C10 C11 C16 C15 -179.0(2) . . . . ?
C11 C12 C13 C14 0.2(4) . . . . ?
C12 O12 B1 O11 -39.6(3) . . . . ?
C12 O12 B1 O21 -157.8(2) . . . . ?
C12 O12 B1 O22 79.5(3) . . . . ?
C12 C11 C16 C15 1.1(4) . . . . ?
C12 C13 C14 C15 1.0(4) . . . . ?
C13 C14 C15 C16 -1.1(4) . . . . ?
C14 C15 C16 C11 0.1(4) . . . . ?
C16 C11 C12 O12 177.2(2) . . . . ?
C16 C11 C12 C13 -1.2(4) . . . . ?
C20 O21 B1 O11 80.5(3) . . . . ?
C20 O21 B1 O12 -158.4(2) . . . . ?
C20 O21 B1 O22 -38.1(4) . . . . ?
C20 C21 C22 O22 -4.0(4) . . . . ?
C20 C21 C22 C23 175.4(3) . . . . ?
C20 C21 C26 C25 -175.5(3) . . . . ?
C21 C22 C23 C24 -0.1(5) . . . . ?
C22 O22 B1 O11 -73.3(3) . . . . ?
C22 O22 B1 O12 164.9(2) . . . . ?
C22 O22 B1 O21 45.0(3) . . . . ?
C22 C21 C26 C25 0.5(5) . . . . ?
C22 C23 C24 C25 1.2(5) . . . . ?
C23 C24 C25 C26 -1.4(5) . . . . ?
C24 C25 C26 C21 0.5(5) . . . . ?
C26 C21 C22 O22 179.9(3) . . . . ?
C26 C21 C22 C23 -0.7(4) . . . . ?
B1 O11 C10 O10 160.9(2) . . . . ?
B1 O11 C10 C11 -21.4(4) . . . . ?
B1 O12 C12 C11 23.0(4) . . . . ?
B1 O12 C12 C13 -158.6(3) . . . . ?
B1 O21 C20 O20 -172.3(3) . . . . ?
B1 O21 C20 C21 9.9(4) . . . . ?
B1 O22 C22 C21 -25.1(4) . . . . ?
B1 O22 C22 C23 155.6(3) . . . . ?
O10A C10A C11A C12A 173.7(3) . . . . ?
O10A C10A C11A C16A -3.8(4) . . . . ?
O11A C10A C11A C12A -4.6(3) . . . . ?
O11A C10A C11A C16A 177.9(2) . . . . ?
O12A C12A C13A C14A -179.2(3) . . . . ?
O20A C20A C21A C22A -171.7(3) . . . . ?
O20A C20A C21A C26A 5.3(4) . . . . ?
O21A C20A C21A C22A 8.0(4) . . . . ?
O21A C20A C21A C26A -175.0(3) . . . . ?
O22A C22A C23A C24A 178.5(3) . . . . ?
C10A O11A B2 O12A 25.2(4) . . . . ?
C10A O11A B2 O21A 141.8(2) . . . . ?
C10A O11A B2 O22A -95.9(3) . . . . ?
C10A C11A C12A O12A 2.5(4) . . . . ?
C10A C11A C12A C13A -176.3(2) . . . . ?
C10A C11A C16A C15A 176.5(2) . . . . ?
C11A C12A C13A C14A -0.4(4) . . . . ?
C12A O12A B2 O11A -26.4(4) . . . . ?
C12A O12A B2 O21A -143.0(2) . . . . ?
C12A O12A B2 O22A 94.1(3) . . . . ?
C12A C11A C16A C15A -1.1(4) . . . . ?
C12A C13A C14A C15A -0.7(4) . . . . ?
C13A C14A C15A C16A 1.0(4) . . . . ?
C14A C15A C16A C11A -0.1(4) . . . . ?
C16A C11A C12A O12A -179.9(3) . . . . ?
C16A C11A C12A C13A 1.3(4) . . . . ?
C20A O21A B2 O11A 96.1(3) . . . . ?
C20A O21A B2 O12A -143.2(3) . . . . ?
C20A O21A B2 O22A -22.9(4) . . . . ?
C20A C21A C22A O22A -1.4(4) . . . . ?
C20A C21A C22A C23A 177.1(3) . . . . ?
C20A C21A C26A C25A -177.3(3) . . . . ?
C21A C22A C23A C24A 0.0(4) . . . . ?
C22A O22A B2 O11A -89.1(3) . . . . ?
C22A O22A B2 O12A 147.7(2) . . . . ?
C22A O22A B2 O21A 28.9(4) . . . . ?
C22A C21A C26A C25A -0.2(4) . . . . ?
C22A C23A C24A C25A 0.1(5) . . . . ?
C23A C24A C25A C26A -0.3(5) . . . . ?
C24A C25A C26A C21A 0.3(5) . . . . ?
C26A C21A C22A O22A -178.5(3) . . . . ?
C26A C21A C22A C23A 0.1(4) . . . . ?
B2 O11A C10A O10A 171.6(3) . . . . ?
B2 O11A C10A C11A -10.1(4) . . . . ?
B2 O12A C12A C11A 14.3(4) . . . . ?
B2 O12A C12A C13A -167.0(3) . . . . ?
B2 O21A C20A O20A -175.1(3) . . . . ?
B2 O21A C20A C21A 5.2(4) . . . . ?
B2 O22A C22A C21A -17.9(4) . . . . ?
B2 O22A C22A C23A 163.5(3) . . . . ?

_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 1.686
_oxdiff_exptl_absorpt_empirical_full_min 0.851
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5372(7) 14471 12849 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.4628(7) 14516 12848 nmt 1.0002 0.0000 0.0011 -0.0000 -1.0000 -0.0001
-0.1822 0.0001 -1.0003

_twin_special_details            
;
Component 2 rotated by 179.9885° 
 around [1.00 0.00 -0.09] (reciprocal) or [1.00 0.00 0.00] (direct)
;
####################################################################### 
# 
# 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_lawr12f
_database_code_depnum_ccdc_archive 'CCDC 1581660'
_audit_update_record             
;
2017-10-24 deposited with the CCDC.
2017-12-18 downloaded from the CCDC.
;
_audit_creation_date             2017-10-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C14 H8 B O6), 2(C15 H28 N2)'
_chemical_formula_sum            'C86 H88 B4 N4 O24'
_chemical_formula_weight         1604.84
_chemical_absolute_configuration ad
_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'
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.
;
_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                   12.29380(10)
_cell_length_b                   19.4089(2)
_cell_length_c                   16.2958(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.4770(10)
_cell_angle_gamma                90
_cell_volume                     3888.19(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15853
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.5880
_cell_measurement_theta_min      3.5120
_shelx_estimated_absorpt_T_max   0.853
_shelx_estimated_absorpt_T_min   0.735
_exptl_absorpt_coefficient_mu    0.820
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22164
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.497
_diffrn_reflns_theta_min         3.542
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3577
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     33.00 108.00   1.00   12.00    --  110.57 -94.00-150.00   75
  2  ω    -65.00  34.00   1.00    2.00    --  -40.57  37.00  60.00   99
  3  ω      1.00  74.00   1.00    2.00    --   40.57 -99.00 -60.00   73
  4  ω     36.00 136.00   1.00   12.00    --  110.57 -30.00 -30.00  100
  5  ω     98.00 175.00   1.00   12.00    --  110.57  45.00 -30.00   77
  6  ω    116.00 175.00   1.00   12.00    --  110.57 125.00 -90.00   59
  7  ω     85.00 176.00   1.00   12.00    --  110.57  45.00 150.00   91
  8  ω     49.00 122.00   1.00   12.00    --  110.57-125.00 150.00   73
  9  ω     43.00 141.00   1.00   12.00    --  110.57 -30.00 150.00   98
 10  ω     32.00 136.00   1.00   12.00    --  110.57 -77.00 -60.00  104
 11  ω    -86.00  -2.00   1.00    2.00    --  -40.57 125.00  60.00   84
 12  ω   -113.00 -13.00   1.00    2.00    --  -40.57 -57.00 -90.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0644104000
_diffrn_orient_matrix_UB_12      0.0680620000
_diffrn_orient_matrix_UB_13      -0.0015061000
_diffrn_orient_matrix_UB_21      -0.1072351000
_diffrn_orient_matrix_UB_22      -0.0408367000
_diffrn_orient_matrix_UB_23      -0.0054009000
_diffrn_orient_matrix_UB_31      -0.0058721000
_diffrn_orient_matrix_UB_32      -0.0012448000
_diffrn_orient_matrix_UB_33      0.0944307000
_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_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.919
_reflns_Friedel_fraction_full    0.978
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                13500
_reflns_number_total             13854
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 
;
 Flack x determined using 5965 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.20(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1159
_refine_ls_number_reflns         13854
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0490
_refine_ls_restrained_S_all      1.018
_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)+(0.0630P)²+1.9500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1278
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C25C-C24C \\sim C24C-C23C
 with sigma of 0.02
 C22C-C21C \\sim C26C-C21C
 with sigma of 0.02
3. Others
 Fixed Sof: O12B(0.7) O12D(0.3) O20B(0.7) O20D(0.3) O21B(0.7) O21D(0.3)
 O22B(0.7) O22D(0.3) C12B(0.7) C12D(0.3) C13B(0.7) H13B(0.7) C13D(0.3)
 H13D(0.3) H14B(0.7) H14A(0.3) C20B(0.7) C20D(0.3) C21B(0.7) C21D(0.3)
 C22B(0.7) C22D(0.3) C23B(0.7) H23B(0.7) C23D(0.3) H23D(0.3) C24B(0.7)
 H24B(0.7) C24D(0.3) H24D(0.3) C25B(0.7) H25B(0.7) C25D(0.3) H25D(0.3)
 C26B(0.7) H26B(0.7) C26D(0.3) H26D(0.3) O12C(0.9) O12E(0.1) O20C(0.85)
 O20E(0.15) O21C(0.85) O21E(0.15) O22C(0.85) O22E(0.15) C10H(0.15) C12C(0.9)
 C12E(0.1) C13C(0.9) H13C(0.9) C13E(0.1) H13E(0.1) H14C(0.9) H14D(0.1)
 C20C(0.85)
4.a Ternary CH refined with riding coordinates:
 C35(H35), C37(H37), C39(H39), C45(H45), C35A(H35A), C37A(H37A), C39A(H39A),
 C41A(H41C)
4.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C36(H36A,
 H36B), C38(H38A,H38B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B),
 C43(H43A,H43B), C44(H44A,H44B), C31A(H31C,H31D), C32A(H32C,H32D), C33A(H33C,
 H33D), C34A(H34C,H34D), C36A(H36C,H36D), C38A(H38C,H38D), C40A(H40C,H40D),
 C42A(H42C,H42D), C43A(H43C,H43D), C44A(H44C,H44D), C45A(H45A,H45B)
4.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16D), C23(H23), C24(H24), C25(H25),
 C26(H26), C13A(H13A), C14A(H14E), C15A(H15A), C16A(H16E), C23A(H23A),
 C24A(H24A), C25A(H25A), C26A(H26A), C13B(H13B), C13D(H13D), C14B(H14B),
 C14B(H14A), C15B(H15B), C16B(H16B), C23B(H23B), C23D(H23D), C24B(H24B),
 C24D(H24D), C25B(H25B), C25D(H25D), C26B(H26B), C26D(H26D), C13C(H13C),
 C13E(H13E), C14C(H14C), C14C(H14D), C15C(H15C), C16C(H16C), C23C(H23C),
 C24C(H24C), C25C(H25C), C26C(H26C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
B1 B 0.1187(4) 0.6035(2) 0.6660(3) 0.0335(9) Uani 1 1 d . . . . .
O10 O -0.0926(2) 0.51232(14) 0.55885(18) 0.0372(6) Uani 1 1 d . . . . .
O11 O 0.0575(2) 0.54778(14) 0.62128(18) 0.0370(6) Uani 1 1 d . . . . .
O12 O 0.0483(2) 0.64185(15) 0.72020(18) 0.0385(6) Uani 1 1 d . . . . .
O20 O 0.2921(3) 0.68993(17) 0.52388(19) 0.0538(8) Uani 1 1 d . . . . .
O21 O 0.1618(2) 0.65029(15) 0.60297(18) 0.0403(6) Uani 1 1 d . . . . .
O22 O 0.2000(2) 0.56952(16) 0.71535(18) 0.0397(7) Uani 1 1 d . . . . .
C10 C -0.0446(3) 0.55613(18) 0.5987(2) 0.0277(7) Uani 1 1 d . . . . .
C11 C -0.1006(3) 0.61866(17) 0.6291(2) 0.0256(7) Uani 1 1 d . . . . .
C12 C -0.0524(3) 0.65730(19) 0.6919(2) 0.0289(7) Uani 1 1 d . . . . .
C13 C -0.1087(3) 0.7119(2) 0.7262(2) 0.0347(8) Uani 1 1 d . . . . .
H13 H -0.0776 0.7373 0.7704 0.042 Uiso 1 1 calc R . . . .
C14 C -0.2106(3) 0.7292(2) 0.6956(2) 0.0363(9) Uani 1 1 d . . . . .
H14 H -0.2489 0.7670 0.7188 0.044 Uiso 1 1 calc R . . . .
C15 C -0.2572(3) 0.6924(2) 0.6319(2) 0.0352(8) Uani 1 1 d . . . . .
H15 H -0.3263 0.7054 0.6105 0.042 Uiso 1 1 calc R . . . .
C16 C -0.2030(3) 0.6366(2) 0.5994(2) 0.0300(7) Uani 1 1 d . . . . .
H16D H -0.2357 0.6105 0.5565 0.036 Uiso 1 1 calc R . . . .
C20 C 0.2648(4) 0.6522(2) 0.5794(2) 0.0374(9) Uani 1 1 d . . . . .
C21 C 0.3405(3) 0.6079(2) 0.6250(2) 0.0333(8) Uani 1 1 d . . . . .
C22 C 0.3052(3) 0.56866(19) 0.6914(2) 0.0301(7) Uani 1 1 d . . . . .
C23 C 0.3775(3) 0.5285(2) 0.7354(3) 0.0375(9) Uani 1 1 d . . . . .
H23 H 0.3532 0.5021 0.7808 0.045 Uiso 1 1 calc R . . . .
C24 C 0.4860(4) 0.5271(2) 0.7128(3) 0.0469(11) Uani 1 1 d . . . . .
H24 H 0.5360 0.4992 0.7426 0.056 Uiso 1 1 calc R . . . .
C25 C 0.5220(4) 0.5657(3) 0.6475(4) 0.0571(13) Uani 1 1 d . . . . .
H25 H 0.5963 0.5641 0.6319 0.069 Uiso 1 1 calc R . . . .
C26 C 0.4503(4) 0.6065(3) 0.6051(3) 0.0522(12) Uani 1 1 d . . . . .
H26 H 0.4759 0.6343 0.5613 0.063 Uiso 1 1 calc R . . . .
B2 B 0.6206(4) 0.3850(2) 0.8352(3) 0.0381(10) Uani 1 1 d . . . . .
O10A O 0.4179(3) 0.47996(15) 0.9448(2) 0.0515(8) Uani 1 1 d . . . . .
O11A O 0.5640(2) 0.44198(14) 0.8807(2) 0.0424(7) Uani 1 1 d . . . . .
O12A O 0.5462(2) 0.34803(15) 0.7826(2) 0.0432(7) Uani 1 1 d . . . . .
O20A O 0.7975(3) 0.29981(19) 0.9780(2) 0.0605(10) Uani 1 1 d . . . . .
O21A O 0.6648(3) 0.33807(15) 0.8984(2) 0.0448(7) Uani 1 1 d . . . . .
O22A O 0.7009(2) 0.41652(16) 0.78429(18) 0.0414(7) Uani 1 1 d . . . . .
C10A C 0.4624(3) 0.4355(2) 0.9046(3) 0.0367(9) Uani 1 1 d . . . . .
C11A C 0.4024(3) 0.37468(19) 0.8745(2) 0.0315(8) Uani 1 1 d . . . . .
C12A C 0.4457(3) 0.33492(19) 0.8116(2) 0.0336(8) Uani 1 1 d . . . . .
C13A C 0.3856(4) 0.2821(2) 0.7769(3) 0.0420(9) Uani 1 1 d . . . . .
H13A H 0.4140 0.2565 0.7322 0.050 Uiso 1 1 calc R . . . .
C14A C 0.2838(4) 0.2666(2) 0.8077(3) 0.0442(10) Uani 1 1 d . . . . .
H14E H 0.2426 0.2300 0.7843 0.053 Uiso 1 1 calc R . . . .
C15A C 0.2419(3) 0.3041(2) 0.8723(3) 0.0462(11) Uani 1 1 d . . . . .
H15A H 0.1730 0.2923 0.8943 0.055 Uiso 1 1 calc R . . . .
C16A C 0.2997(3) 0.3585(2) 0.9049(3) 0.0396(9) Uani 1 1 d . . . . .
H16E H 0.2697 0.3850 0.9482 0.048 Uiso 1 1 calc R . . . .
C20A C 0.7686(4) 0.3376(2) 0.9237(2) 0.0415(10) Uani 1 1 d . . . . .
C21A C 0.8423(3) 0.3821(2) 0.8780(2) 0.0343(8) Uani 1 1 d . . . . .
C22A C 0.8059(3) 0.41934(19) 0.8102(2) 0.0297(7) Uani 1 1 d . . . . .
C23A C 0.8775(3) 0.4597(2) 0.7655(3) 0.0367(8) Uani 1 1 d . . . . .
H23A H 0.8525 0.4849 0.7191 0.044 Uiso 1 1 calc R . . . .
C24A C 0.9858(4) 0.4627(2) 0.7896(3) 0.0456(10) Uani 1 1 d . . . . .
H24A H 1.0353 0.4902 0.7594 0.055 Uiso 1 1 calc R . . . .
C25A C 1.0220(4) 0.4265(3) 0.8563(4) 0.0600(14) Uani 1 1 d . . . . .
H25A H 1.0962 0.4293 0.8725 0.072 Uiso 1 1 calc R . . . .
C26A C 0.9514(4) 0.3861(3) 0.8999(3) 0.0536(12) Uani 1 1 d . . . . .
H26A H 0.9775 0.3605 0.9457 0.064 Uiso 1 1 calc R . . . .
B3 B 0.3970(4) 0.3749(3) 0.2008(3) 0.0413(11) Uani 1 1 d . . . . .
O10B O 0.2419(2) 0.26037(14) 0.07224(18) 0.0398(6) Uani 1 1 d . . . . .
O11B O 0.3627(2) 0.31474(15) 0.14831(18) 0.0399(6) Uani 1 1 d . . . . .
O12B O 0.3053(4) 0.4049(2) 0.2414(3) 0.0424(9) Uani 0.7 1 d . . P A 1
O12D O 0.3318(7) 0.4436(5) 0.1844(5) 0.0323(18) Uiso 0.3 1 d . . P A 2
O20B O 0.5949(4) 0.4546(2) 0.0802(3) 0.0400(9) Uani 0.7 1 d . . P A 1
O20D O 0.4693(8) 0.3053(5) 0.3850(6) 0.040(2) Uiso 0.3 1 d . . P A 2
O21B O 0.4490(4) 0.4209(2) 0.1483(2) 0.0363(9) Uani 0.7 1 d . . P A 1
O21D O 0.3959(8) 0.3617(5) 0.2798(5) 0.0277(17) Uiso 0.3 1 d . . P A 2
O22B O 0.4655(4) 0.3449(2) 0.2674(3) 0.0422(10) Uani 0.7 1 d . . P A 1
O22D O 0.5092(9) 0.4038(5) 0.1698(7) 0.035(2) Uiso 0.3 1 d . . P A 2
C10B C 0.2647(3) 0.30945(19) 0.1165(2) 0.0313(8) Uani 1 1 d . . . . .
C11B C 0.1858(3) 0.3640(2) 0.1371(2) 0.0318(8) Uani 1 1 d . . . . .
C12B C 0.2092(5) 0.4074(3) 0.1996(4) 0.0378(13) Uani 0.7 1 d . . P A 1
C12D C 0.2249(11) 0.4303(8) 0.1731(9) 0.029(3) Uiso 0.3 1 d . . P A 2
C13B C 0.1324(6) 0.4576(4) 0.2215(4) 0.0479(16) Uani 0.7 1 d . . P A 1
H13B H 0.1478 0.4874 0.2664 0.057 Uiso 0.7 1 calc R . P A 1
C13D C 0.1503(13) 0.4838(9) 0.1910(10) 0.040(3) Uiso 0.3 1 d . . P A 2
H13D H 0.1725 0.5283 0.2086 0.048 Uiso 0.3 1 calc R . P A 2
C14B C 0.0363(4) 0.4645(3) 0.1799(3) 0.0577(13) Uani 1 1 d . . . . .
H14B H -0.0098 0.5029 0.1891 0.069 Uiso 0.7 1 calc R . P A 1
H14A H -0.0184 0.4867 0.2111 0.069 Uiso 0.3 1 calc R . P A 2
C15B C 0.0081(4) 0.4140(3) 0.1240(4) 0.0601(13) Uani 1 1 d . . . . .
H15B H -0.0625 0.4137 0.0999 0.072 Uiso 1 1 calc R . . . .
C16B C 0.0832(4) 0.3638(3) 0.1030(4) 0.0533(12) Uani 1 1 d . . . . .
H16B H 0.0635 0.3290 0.0647 0.064 Uiso 1 1 calc R . . . .
C20B C 0.5532(5) 0.4165(3) 0.1304(4) 0.0339(12) Uani 0.7 1 d . . P A 1
C20D C 0.4788(10) 0.3289(6) 0.3167(9) 0.029(2) Uiso 0.3 1 d . . P A 2
C21B C 0.6169(9) 0.3662(4) 0.1784(5) 0.032(2) Uani 0.7 1 d . . P A 1
C21D C 0.5807(16) 0.3256(12) 0.2709(12) 0.025(5) Uiso 0.3 1 d . . P A 2
C22B C 0.5711(6) 0.3333(4) 0.2454(7) 0.033(2) Uani 0.7 1 d . . P A 1
C22D C 0.5926(16) 0.3617(13) 0.1997(15) 0.024(5) Uiso 0.3 1 d . . P A 2
C23B C 0.6346(11) 0.2885(4) 0.2964(6) 0.039(2) Uani 0.7 1 d . . P A 1
H23B H 0.6048 0.2672 0.3437 0.047 Uiso 0.7 1 calc R . P A 1
C23D C 0.685(2) 0.3623(13) 0.1534(16) 0.042(6) Uiso 0.3 1 d . . P A 2
H23D H 0.6906 0.3895 0.1052 0.051 Uiso 0.3 1 calc R . P A 2
C24B C 0.7433(9) 0.2772(4) 0.2733(7) 0.040(2) Uani 0.7 1 d . . P A 1
H24B H 0.7870 0.2464 0.3047 0.047 Uiso 0.7 1 calc R . P A 1
C24D C 0.7682(19) 0.3209(14) 0.1808(14) 0.037(5) Uiso 0.3 1 d . . P A 2
H24D H 0.8329 0.3190 0.1495 0.045 Uiso 0.3 1 calc R . P A 2
C25B C 0.7875(6) 0.3094(4) 0.2070(7) 0.041(2) Uani 0.7 1 d . . P A 1
H25B H 0.8613 0.3015 0.1931 0.049 Uiso 0.7 1 calc R . P A 1
C25D C 0.763(2) 0.2842(17) 0.2476(18) 0.045(7) Uiso 0.3 1 d . . P A 2
H25D H 0.8231 0.2567 0.2646 0.054 Uiso 0.3 1 calc R . P A 2
C26B C 0.7236(9) 0.3539(3) 0.1598(4) 0.0346(16) Uani 0.7 1 d . . P A 1
H26B H 0.7548 0.3761 0.1137 0.041 Uiso 0.7 1 calc R . P A 1
C26D C 0.671(2) 0.2859(17) 0.2924(19) 0.040(8) Uiso 0.3 1 d . . P A 2
H26D H 0.6672 0.2587 0.3407 0.048 Uiso 0.3 1 calc R . P A 2
B4 B 0.8932(4) 0.6230(3) 0.2974(3) 0.0413(11) Uani 1 1 d . . . . .
O10C O 0.7468(2) 0.73343(14) 0.43464(17) 0.0353(6) Uani 1 1 d . . . . .
O11C O 0.8612(2) 0.68328(15) 0.34983(18) 0.0379(6) Uani 1 1 d . . . . .
O12C O 0.8000(3) 0.59165(18) 0.2581(2) 0.0462(8) Uani 0.9 1 d . . P B 1
O12E O 0.830(2) 0.5521(16) 0.3155(18) 0.041(6) Uiso 0.1 1 d . . P B 2
O20C O 1.0916(3) 0.53966(18) 0.4215(2) 0.0432(8) Uani 0.85 1 d . . P B 1
O20E O 0.976(2) 0.6897(14) 0.1225(16) 0.061(6) Uiso 0.15 1 d . . P B 2
O21C O 0.9454(3) 0.57341(16) 0.3508(2) 0.0352(7) Uani 0.85 1 d . . P B 1
O21E O 0.896(2) 0.6349(14) 0.2253(15) 0.054(6) Uiso 0.15 1 d . . P B 2
O22C O 0.9625(3) 0.65032(18) 0.2333(2) 0.0405(8) Uani 0.85 1 d . . P B 1
O22E O 1.006(3) 0.5891(17) 0.340(2) 0.062(7) Uiso 0.15 1 d . . P B 2
C10C C 0.7664(3) 0.68656(19) 0.3871(2) 0.0301(7) Uani 1 1 d . . . . .
C10H C 0.976(3) 0.6656(17) 0.187(2) 0.046(7) Uiso 0.15 1 d . . P B 2
C11C C 0.6854(3) 0.6331(2) 0.3652(2) 0.0337(8) Uani 1 1 d . . . . .
C12C C 0.7055(5) 0.5892(3) 0.3004(3) 0.0403(12) Uani 0.9 1 d . . P B 1
C12E C 0.722(4) 0.569(3) 0.325(3) 0.037(12) Uiso 0.1 1 d . . P B 2
C13C C 0.6266(5) 0.5408(3) 0.2778(3) 0.0507(13) Uani 0.9 1 d . . P B 1
H13C H 0.6392 0.5109 0.2327 0.061 Uiso 0.9 1 calc R . P B 1
C13E C 0.648(4) 0.513(3) 0.308(3) 0.048(11) Uiso 0.1 1 d . . P B 2
H13E H 0.6699 0.4677 0.2921 0.058 Uiso 0.1 1 calc R . P B 2
C14C C 0.5310(5) 0.5363(3) 0.3203(3) 0.0603(14) Uani 1 1 d . . . . .
H14C H 0.4795 0.5016 0.3065 0.072 Uiso 0.9 1 calc R . P B 1
H14D H 0.4743 0.5200 0.2855 0.072 Uiso 0.1 1 calc R . P B 2
C15C C 0.5092(4) 0.5821(3) 0.3832(4) 0.0594(13) Uani 1 1 d . . . . .
H15C H 0.4416 0.5801 0.4110 0.071 Uiso 1 1 calc R . . . .
C16C C 0.5864(4) 0.6308(3) 0.4054(3) 0.0482(11) Uani 1 1 d . . . . .
H16C H 0.5716 0.6626 0.4482 0.058 Uiso 1 1 calc R . . . .
C20C C 1.0510(5) 0.5774(2) 0.3705(3) 0.0345(10) Uani 0.85 1 d . . P B 1
C21C C 1.1133(4) 0.6275(2) 0.3208(3) 0.0403(10) Uani 1 1 d D . . . .
C22C C 1.0693(4) 0.6607(2) 0.2533(3) 0.0407(9) Uani 1 1 d D . . . .
C23C C 1.1342(5) 0.7037(2) 0.2059(3) 0.0553(13) Uani 1 1 d D . . . .
H23C H 1.1042 0.7258 0.1589 0.066 Uiso 1 1 calc R . . . .
C24C C 1.2408(5) 0.7140(2) 0.2268(4) 0.0613(16) Uani 1 1 d D . . . .
H24C H 1.2843 0.7441 0.1949 0.074 Uiso 1 1 calc R . . . .
C25C C 1.2853(4) 0.6810(3) 0.2936(4) 0.0551(12) Uani 1 1 d D . . . .
H25C H 1.3597 0.6881 0.3074 0.066 Uiso 1 1 calc R . . . .
C26C C 1.2227(4) 0.6377(2) 0.3409(3) 0.0497(11) Uani 1 1 d D . . . .
H26C H 1.2539 0.6149 0.3869 0.060 Uiso 1 1 calc R . . . .
N1 N -0.1391(3) 0.39851(16) 0.4699(2) 0.0304(6) Uani 1 1 d . . . . .
N16 N 0.1251(3) 0.35129(16) 0.5653(2) 0.0319(7) Uani 1 1 d . . . . .
C31 C -0.2427(3) 0.4317(2) 0.4387(3) 0.0428(10) Uani 1 1 d . . . . .
H31A H -0.2761 0.4020 0.3960 0.051 Uiso 1 1 calc R . . . .
H31B H -0.2253 0.4766 0.4132 0.051 Uiso 1 1 calc R . . . .
C32 C -0.3233(4) 0.4427(2) 0.5075(4) 0.0520(12) Uani 1 1 d . . . . .
H32A H -0.2938 0.4772 0.5464 0.062 Uiso 1 1 calc R . . . .
H32B H -0.3921 0.4611 0.4843 0.062 Uiso 1 1 calc R . . . .
C33 C -0.3466(4) 0.3766(3) 0.5530(4) 0.0563(13) Uani 1 1 d . . . . .
H33A H -0.3847 0.3439 0.5161 0.068 Uiso 1 1 calc R . . . .
H33B H -0.3945 0.3863 0.6001 0.068 Uiso 1 1 calc R . . . .
C34 C -0.2395(4) 0.3442(3) 0.5840(3) 0.0451(10) Uani 1 1 d . . . . .
H34A H -0.2044 0.3754 0.6243 0.054 Uiso 1 1 calc R . . . .
H34B H -0.2552 0.3001 0.6118 0.054 Uiso 1 1 calc R . . . .
C35 C -0.1625(3) 0.33158(19) 0.5128(3) 0.0348(8) Uani 1 1 d . . . . .
H35 H -0.2011 0.3011 0.4726 0.042 Uiso 1 1 calc R . . . .
C36 C -0.0605(3) 0.39106(19) 0.4006(2) 0.0330(8) Uani 1 1 d . . . . .
H36A H -0.0386 0.4375 0.3818 0.040 Uiso 1 1 calc R . . . .
H36B H -0.0974 0.3676 0.3542 0.040 Uiso 1 1 calc R . . . .
C37 C 0.0413(3) 0.35035(19) 0.4242(2) 0.0312(8) Uani 1 1 d . . . . .
H37 H 0.0831 0.3416 0.3729 0.037 Uiso 1 1 calc R . . . .
C38 C 0.0081(3) 0.28108(19) 0.4589(2) 0.0338(8) Uani 1 1 d . . . . .
H38A H 0.0733 0.2530 0.4715 0.041 Uiso 1 1 calc R . . . .
H38B H -0.0376 0.2558 0.4187 0.041 Uiso 1 1 calc R . . . .
C39 C -0.0563(3) 0.29530(18) 0.5375(2) 0.0325(8) Uani 1 1 d . . . . .
H39 H -0.0751 0.2501 0.5632 0.039 Uiso 1 1 calc R . . . .
C40 C 0.0152(3) 0.3365(2) 0.5992(2) 0.0339(8) Uani 1 1 d . . . . .
H40A H -0.0214 0.3804 0.6126 0.041 Uiso 1 1 calc R . . . .
H40B H 0.0233 0.3097 0.6506 0.041 Uiso 1 1 calc R . . . .
C41 C 0.1962(4) 0.3894(2) 0.6254(3) 0.0437(10) Uani 1 1 d . . . . .
H41A H 0.1647 0.4354 0.6361 0.052 Uiso 1 1 calc R . . . .
H41B H 0.1990 0.3639 0.6779 0.052 Uiso 1 1 calc R . . . .
C42 C 0.3091(4) 0.3974(2) 0.5926(4) 0.0540(13) Uani 1 1 d . . . . .
H42A H 0.3425 0.3513 0.5854 0.065 Uiso 1 1 calc R . . . .
H42B H 0.3542 0.4236 0.6323 0.065 Uiso 1 1 calc R . . . .
C43 C 0.3065(4) 0.4351(2) 0.5103(4) 0.0565(13) Uani 1 1 d . . . . .
H43A H 0.2809 0.4830 0.5186 0.068 Uiso 1 1 calc R . . . .
H43B H 0.3808 0.4370 0.4874 0.068 Uiso 1 1 calc R . . . .
C44 C 0.2309(4) 0.3982(2) 0.4502(3) 0.0435(10) Uani 1 1 d . . . . .
H44A H 0.2268 0.4249 0.3985 0.052 Uiso 1 1 calc R . . . .
H44B H 0.2614 0.3523 0.4374 0.052 Uiso 1 1 calc R . . . .
C45 C 0.1169(3) 0.38951(18) 0.4844(2) 0.0297(7) Uani 1 1 d . . . . .
H45 H 0.0854 0.4362 0.4947 0.036 Uiso 1 1 calc R . . . .
N1A N 0.3687(3) 0.59581(18) 1.0267(2) 0.0359(7) Uani 1 1 d . . . . .
N16A N 0.6301(3) 0.64195(18) 0.9290(2) 0.0363(7) Uani 1 1 d . . . . .
C31A C 0.2659(4) 0.5635(3) 1.0593(3) 0.0491(11) Uani 1 1 d . . . . .
H31C H 0.2842 0.5198 1.0875 0.059 Uiso 1 1 calc R . . . .
H31D H 0.2328 0.5948 1.1001 0.059 Uiso 1 1 calc R . . . .
C32A C 0.1845(4) 0.5494(3) 0.9915(4) 0.0577(13) Uani 1 1 d . . . . .
H32C H 0.1165 0.5315 1.0156 0.069 Uiso 1 1 calc R . . . .
H32D H 0.2139 0.5136 0.9545 0.069 Uiso 1 1 calc R . . . .
C33A C 0.1594(4) 0.6139(3) 0.9421(4) 0.0658(15) Uani 1 1 d . . . . .
H33C H 0.1203 0.6473 0.9771 0.079 Uiso 1 1 calc R . . . .
H33D H 0.1115 0.6019 0.8951 0.079 Uiso 1 1 calc R . . . .
C34A C 0.2643(4) 0.6469(3) 0.9104(3) 0.0560(12) Uani 1 1 d . . . . .
H34C H 0.2467 0.6906 0.8819 0.067 Uiso 1 1 calc R . . . .
H34D H 0.2991 0.6156 0.8705 0.067 Uiso 1 1 calc R . . . .
C35A C 0.3432(4) 0.6612(2) 0.9818(3) 0.0460(10) Uani 1 1 d . . . . .
H35A H 0.3052 0.6925 1.0211 0.055 Uiso 1 1 calc R . . . .
C36A C 0.4484(4) 0.6057(2) 1.0953(2) 0.0397(9) Uani 1 1 d . . . . .
H36C H 0.4709 0.5600 1.1164 0.048 Uiso 1 1 calc R . . . .
H36D H 0.4123 0.6306 1.1405 0.048 Uiso 1 1 calc R . . . .
C37A C 0.5495(4) 0.6458(2) 1.0699(2) 0.0390(9) Uani 1 1 d . . . . .
H37A H 0.5925 0.6560 1.1209 0.047 Uiso 1 1 calc R . . . .
C38A C 0.5148(4) 0.7135(2) 1.0331(3) 0.0443(10) Uani 1 1 d . . . . .
H38C H 0.5794 0.7417 1.0197 0.053 Uiso 1 1 calc R . . . .
H38D H 0.4697 0.7395 1.0725 0.053 Uiso 1 1 calc R . . . .
C39A C 0.4489(4) 0.6979(2) 0.9550(3) 0.0436(10) Uani 1 1 d . . . . .
H39A H 0.4288 0.7425 0.9283 0.052 Uiso 1 1 calc R . . . .
C40A C 0.5206(4) 0.6557(2) 0.8940(3) 0.0403(9) Uani 1 1 d . . . . .
H40C H 0.4843 0.6114 0.8813 0.048 Uiso 1 1 calc R . . . .
H40D H 0.5280 0.6817 0.8421 0.048 Uiso 1 1 calc R . . . .
C41A C 0.6244(3) 0.6056(2) 1.0109(2) 0.0344(8) Uani 1 1 d . . . . .
H41C H 0.5928 0.5587 1.0019 0.041 Uiso 1 1 calc R . . . .
C42A C 0.7388(4) 0.5973(2) 1.0450(3) 0.0453(10) Uani 1 1 d . . . . .
H42C H 0.7359 0.5718 1.0975 0.054 Uiso 1 1 calc R . . . .
H42D H 0.7700 0.6434 1.0563 0.054 Uiso 1 1 calc R . . . .
C43A C 0.8120(4) 0.5590(2) 0.9858(3) 0.0539(12) Uani 1 1 d . . . . .
H43C H 0.8867 0.5567 1.0087 0.065 Uiso 1 1 calc R . . . .
H43D H 0.7850 0.5113 0.9784 0.065 Uiso 1 1 calc R . . . .
C44A C 0.8136(4) 0.5955(2) 0.9035(3) 0.0519(12) Uani 1 1 d . . . . .
H44C H 0.8467 0.6417 0.9100 0.062 Uiso 1 1 calc R . . . .
H44D H 0.8583 0.5688 0.8644 0.062 Uiso 1 1 calc R . . . .
C45A C 0.7000(4) 0.6026(2) 0.8702(3) 0.0461(11) Uani 1 1 d . . . . .
H45A H 0.6685 0.5563 0.8609 0.055 Uiso 1 1 calc R . . . .
H45B H 0.7018 0.6270 0.8169 0.055 Uiso 1 1 calc R . . . .
H1A H 0.404(4) 0.562(3) 0.988(3) 0.043(13) Uiso 1 1 d . . . . .
H16 H 0.155(4) 0.311(3) 0.554(3) 0.036(12) Uiso 1 1 d . . . . .
H1 H -0.113(3) 0.429(2) 0.508(3) 0.024(10) Uiso 1 1 d . . . . .
H16A H 0.667(4) 0.685(3) 0.936(3) 0.049(14) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 O11 1.503(5) . ?
B1 O12 1.448(5) . ?
B1 O21 1.473(5) . ?
B1 O22 1.437(5) . ?
O10 C10 1.219(5) . ?
O11 C10 1.315(5) . ?
O12 C12 1.352(5) . ?
O20 C20 1.214(5) . ?
O21 C20 1.327(5) . ?
O22 C22 1.354(5) . ?
C10 C11 1.482(5) . ?
C11 C12 1.397(5) . ?
C11 C16 1.389(5) . ?
C12 C13 1.385(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.379(6) . ?
C16 H16D 0.9500 . ?
C20 C21 1.465(6) . ?
C21 C22 1.395(5) . ?
C21 C26 1.391(6) . ?
C22 C23 1.379(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.378(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.367(8) . ?
C26 H26 0.9500 . ?
B2 O11A 1.506(5) . ?
B2 O12A 1.440(6) . ?
B2 O21A 1.475(6) . ?
B2 O22A 1.433(5) . ?
O10A C10A 1.215(5) . ?
O11A C10A 1.318(5) . ?
O12A C12A 1.351(5) . ?
O20A C20A 1.200(6) . ?
O21A C20A 1.338(6) . ?
O22A C22A 1.355(5) . ?
C10A C11A 1.474(6) . ?
C11A C12A 1.392(6) . ?
C11A C16A 1.396(6) . ?
C12A C13A 1.383(6) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.385(7) . ?
C14A H14E 0.9500 . ?
C14A C15A 1.384(7) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.377(7) . ?
C16A H16E 0.9500 . ?
C20A C21A 1.461(6) . ?
C21A C22A 1.392(5) . ?
C21A C26A 1.386(6) . ?
C22A C23A 1.388(5) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.386(6) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.365(8) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.374(8) . ?
C26A H26A 0.9500 . ?
B3 O11B 1.506(5) . ?
B3 O12B 1.434(7) . ?
B3 O12D 1.577(10) . ?
B3 O21B 1.395(7) . ?
B3 O21D 1.314(10) . ?
B3 O22B 1.487(7) . ?
B3 O22D 1.576(12) . ?
O10B C10B 1.226(5) . ?
O11B C10B 1.312(5) . ?
O12B C12B 1.360(8) . ?
O12D C12D 1.350(17) . ?
O20B C20B 1.219(7) . ?
O20D C20D 1.209(18) . ?
O21B C20B 1.319(8) . ?
O21D C20D 1.340(16) . ?
O22B C22B 1.368(9) . ?
O22D C22D 1.40(3) . ?
C10B C11B 1.477(5) . ?
C11B C12B 1.351(7) . ?
C11B C12D 1.492(15) . ?
C11B C16B 1.374(6) . ?
C12B C13B 1.404(9) . ?
C12D C13D 1.42(2) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.364(10) . ?
C13D H13D 0.9500 . ?
C13D C14B 1.460(17) . ?
C14B H14B 0.9500 . ?
C14B H14A 0.9500 . ?
C14B C15B 1.380(8) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.387(7) . ?
C16B H16B 0.9500 . ?
C20B C21B 1.473(9) . ?
C20D C21D 1.47(2) . ?
C21B C22B 1.388(12) . ?
C21B C26B 1.370(14) . ?
C21D C22D 1.36(3) . ?
C21D C26D 1.39(3) . ?
C22B C23B 1.431(13) . ?
C22D C23D 1.37(3) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.409(16) . ?
C23D H23D 0.9500 . ?
C23D C24D 1.38(3) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.365(14) . ?
C24D H24D 0.9500 . ?
C24D C25D 1.30(3) . ?
C25B H25B 0.9500 . ?
C25B C26B 1.394(11) . ?
C25D H25D 0.9500 . ?
C25D C26D 1.36(3) . ?
C26B H26B 0.9500 . ?
C26D H26D 0.9500 . ?
B4 O11C 1.503(5) . ?
B4 O12C 1.443(7) . ?
B4 O12E 1.61(3) . ?
B4 O21C 1.445(6) . ?
B4 O21E 1.20(2) . ?
B4 O22C 1.453(6) . ?
B4 O22E 1.67(4) . ?
O10C C10C 1.221(5) . ?
O11C C10C 1.320(5) . ?
O12C C12C 1.357(7) . ?
O12E C12E 1.37(6) . ?
O20C C20C 1.212(7) . ?
O20E C10H 1.15(5) . ?
O21C C20C 1.337(7) . ?
O21E C10H 1.32(4) . ?
O22C C22C 1.365(6) . ?
O22E C21C 1.55(3) . ?
C10C C11C 1.479(5) . ?
C10H C22C 1.57(3) . ?
C11C C12C 1.379(6) . ?
C11C C12E 1.47(5) . ?
C11C C16C 1.388(6) . ?
C12C C13C 1.398(7) . ?
C12E C13E 1.45(7) . ?
C13C H13C 0.9500 . ?
C13C C14C 1.372(9) . ?
C13E H13E 0.9500 . ?
C13E C14C 1.53(5) . ?
C14C H14C 0.9500 . ?
C14C H14D 0.9500 . ?
C14C C15C 1.383(8) . ?
C15C H15C 0.9500 . ?
C15C C16C 1.386(7) . ?
C16C H16C 0.9500 . ?
C20C C21C 1.484(6) . ?
C21C C22C 1.382(6) . ?
C21C C26C 1.395(7) . ?
C22C C23C 1.391(7) . ?
C23C H23C 0.9500 . ?
C23C C24C 1.366(8) . ?
C24C H24C 0.9500 . ?
C24C C25C 1.373(8) . ?
C25C H25C 0.9500 . ?
C25C C26C 1.379(7) . ?
C26C H26C 0.9500 . ?
N1 C31 1.512(5) . ?
N1 C35 1.504(5) . ?
N1 C36 1.500(5) . ?
N1 H1 0.91(5) . ?
N16 C40 1.492(5) . ?
N16 C41 1.501(5) . ?
N16 C45 1.516(5) . ?
N16 H16 0.88(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.518(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.509(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.540(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.523(6) . ?
C35 H35 1.0000 . ?
C35 C39 1.534(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.526(5) . ?
C37 H37 1.0000 . ?
C37 C38 1.515(5) . ?
C37 C45 1.546(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.538(5) . ?
C39 H39 1.0000 . ?
C39 C40 1.551(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.500(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.528(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.523(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.522(5) . ?
C45 H45 1.0000 . ?
N1A C31A 1.511(6) . ?
N1A C35A 1.496(6) . ?
N1A C36A 1.492(5) . ?
N1A H1A 1.00(5) . ?
N16A C40A 1.481(5) . ?
N16A C41A 1.511(5) . ?
N16A C45A 1.501(5) . ?
N16A H16A 0.96(6) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C31A C32A 1.510(7) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C32A C33A 1.519(9) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C33A C34A 1.533(8) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C34A C35A 1.535(7) . ?
C35A H35A 1.0000 . ?
C35A C39A 1.549(7) . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C36A C37A 1.526(6) . ?
C37A H37A 1.0000 . ?
C37A C38A 1.506(7) . ?
C37A C41A 1.548(5) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C38A C39A 1.534(7) . ?
C39A H39A 1.0000 . ?
C39A C40A 1.565(6) . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C41A H41C 1.0000 . ?
C41A C42A 1.516(6) . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?
C42A C43A 1.519(7) . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C43A C44A 1.517(8) . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C44A C45A 1.499(7) . ?
C45A H45A 0.9900 . ?
C45A H45B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O12 B1 O11 111.5(3) . . ?
O12 B1 O21 109.2(3) . . ?
O21 B1 O11 106.7(3) . . ?
O22 B1 O11 106.5(3) . . ?
O22 B1 O12 108.1(3) . . ?
O22 B1 O21 114.9(3) . . ?
C10 O11 B1 121.4(3) . . ?
C12 O12 B1 117.2(3) . . ?
C20 O21 B1 124.6(3) . . ?
C22 O22 B1 120.3(3) . . ?
O10 C10 O11 121.3(3) . . ?
O10 C10 C11 121.7(3) . . ?
O11 C10 C11 116.9(3) . . ?
C12 C11 C10 119.3(3) . . ?
C16 C11 C10 120.7(3) . . ?
C16 C11 C12 119.9(3) . . ?
O12 C12 C11 120.8(3) . . ?
O12 C12 C13 119.4(3) . . ?
C13 C12 C11 119.7(4) . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.6(4) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.8(4) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(4) . . ?
C16 C15 H15 120.1 . . ?
C11 C16 H16D 119.9 . . ?
C15 C16 C11 120.2(4) . . ?
C15 C16 H16D 119.9 . . ?
O20 C20 O21 120.2(4) . . ?
O20 C20 C21 123.6(4) . . ?
O21 C20 C21 116.2(3) . . ?
C22 C21 C20 120.8(4) . . ?
C26 C21 C20 120.4(4) . . ?
C26 C21 C22 118.7(4) . . ?
O22 C22 C21 121.4(3) . . ?
O22 C22 C23 118.0(3) . . ?
C23 C22 C21 120.6(4) . . ?
C22 C23 H23 120.4 . . ?
C22 C23 C24 119.3(4) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.7(4) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.7(4) . . ?
C26 C25 H25 120.2 . . ?
C21 C26 H26 119.5 . . ?
C25 C26 C21 121.1(5) . . ?
C25 C26 H26 119.5 . . ?
O12A B2 O11A 111.5(4) . . ?
O12A B2 O21A 109.7(4) . . ?
O21A B2 O11A 106.1(4) . . ?
O22A B2 O11A 107.1(3) . . ?
O22A B2 O12A 107.8(4) . . ?
O22A B2 O21A 114.6(4) . . ?
C10A O11A B2 121.2(3) . . ?
C12A O12A B2 117.6(3) . . ?
C20A O21A B2 124.3(3) . . ?
C22A O22A B2 119.8(3) . . ?
O10A C10A O11A 121.6(4) . . ?
O10A C10A C11A 121.5(4) . . ?
O11A C10A C11A 116.8(3) . . ?
C12A C11A C10A 119.8(3) . . ?
C12A C11A C16A 119.3(4) . . ?
C16A C11A C10A 120.9(4) . . ?
O12A C12A C11A 120.7(4) . . ?
O12A C12A C13A 118.9(4) . . ?
C13A C12A C11A 120.4(4) . . ?
C12A C13A H13A 120.2 . . ?
C12A C13A C14A 119.6(4) . . ?
C14A C13A H13A 120.2 . . ?
C13A C14A H14E 119.8 . . ?
C15A C14A C13A 120.3(4) . . ?
C15A C14A H14E 119.8 . . ?
C14A C15A H15A 119.9 . . ?
C16A C15A C14A 120.2(4) . . ?
C16A C15A H15A 119.9 . . ?
C11A C16A H16E 120.0 . . ?
C15A C16A C11A 120.1(4) . . ?
C15A C16A H16E 120.0 . . ?
O20A C20A O21A 120.4(4) . . ?
O20A C20A C21A 123.7(5) . . ?
O21A C20A C21A 115.7(4) . . ?
C22A C21A C20A 121.0(4) . . ?
C26A C21A C20A 120.3(4) . . ?
C26A C21A C22A 118.7(4) . . ?
O22A C22A C21A 121.7(3) . . ?
O22A C22A C23A 117.7(3) . . ?
C23A C22A C21A 120.5(4) . . ?
C22A C23A H23A 120.4 . . ?
C24A C23A C22A 119.1(4) . . ?
C24A C23A H23A 120.4 . . ?
C23A C24A H24A 119.7 . . ?
C25A C24A C23A 120.7(4) . . ?
C25A C24A H24A 119.7 . . ?
C24A C25A H25A 119.9 . . ?
C24A C25A C26A 120.2(4) . . ?
C26A C25A H25A 119.9 . . ?
C21A C26A H26A 119.6 . . ?
C25A C26A C21A 120.8(4) . . ?
C25A C26A H26A 119.6 . . ?
O11B B3 O12D 114.9(5) . . ?
O11B B3 O22D 109.6(5) . . ?
O12B B3 O11B 111.0(4) . . ?
O12B B3 O22B 105.3(4) . . ?
O21B B3 O11B 106.0(4) . . ?
O21B B3 O12B 113.0(4) . . ?
O21B B3 O22B 116.0(4) . . ?
O21D B3 O11B 113.6(5) . . ?
O21D B3 O12D 108.8(6) . . ?
O21D B3 O22D 113.5(7) . . ?
O22B B3 O11B 105.3(4) . . ?
O22D B3 O12D 95.2(6) . . ?
C10B O11B B3 122.5(3) . . ?
C12B O12B B3 117.8(4) . . ?
C12D O12D B3 110.7(9) . . ?
C20B O21B B3 123.1(4) . . ?
B3 O21D C20D 121.3(10) . . ?
C22B O22B B3 114.0(6) . . ?
C22D O22D B3 108.9(13) . . ?
O10B C10B O11B 119.9(4) . . ?
O10B C10B C11B 122.9(4) . . ?
O11B C10B C11B 117.2(3) . . ?
C10B C11B C12D 119.9(6) . . ?
C12B C11B C10B 118.9(4) . . ?
C12B C11B C16B 119.7(4) . . ?
C16B C11B C10B 120.5(4) . . ?
C16B C11B C12D 116.9(6) . . ?
O12B C12B C13B 118.8(6) . . ?
C11B C12B O12B 122.2(5) . . ?
C11B C12B C13B 119.0(6) . . ?
O12D C12D C11B 121.9(11) . . ?
O12D C12D C13D 117.6(13) . . ?
C13D C12D C11B 120.4(12) . . ?
C12B C13B H13B 119.2 . . ?
C14B C13B C12B 121.5(6) . . ?
C14B C13B H13B 119.2 . . ?
C12D C13D H13D 122.9 . . ?
C12D C13D C14B 114.1(13) . . ?
C14B C13D H13D 122.9 . . ?
C13B C14B H14B 121.0 . . ?
C13B C14B C15B 118.1(5) . . ?
C13D C14B H14A 120.0 . . ?
C15B C14B C13D 120.0(7) . . ?
C15B C14B H14B 121.0 . . ?
C15B C14B H14A 120.0 . . ?
C14B C15B H15B 120.1 . . ?
C14B C15B C16B 119.8(5) . . ?
C16B C15B H15B 120.1 . . ?
C11B C16B C15B 120.6(5) . . ?
C11B C16B H16B 119.7 . . ?
C15B C16B H16B 119.7 . . ?
O20B C20B O21B 121.6(5) . . ?
O20B C20B C21B 122.3(7) . . ?
O21B C20B C21B 116.0(7) . . ?
O20D C20D O21D 121.0(11) . . ?
O20D C20D C21D 122.7(14) . . ?
O21D C20D C21D 116.3(14) . . ?
C22B C21B C20B 120.3(10) . . ?
C26B C21B C20B 120.3(9) . . ?
C26B C21B C22B 119.3(8) . . ?
C22D C21D C20D 121(2) . . ?
C22D C21D C26D 114(2) . . ?
C26D C21D C20D 125(2) . . ?
O22B C22B C21B 121.5(9) . . ?
O22B C22B C23B 117.6(10) . . ?
C21B C22B C23B 120.9(9) . . ?
C21D C22D O22D 120.9(19) . . ?
C21D C22D C23D 125(2) . . ?
C23D C22D O22D 114(3) . . ?
C22B C23B H23B 121.5 . . ?
C24B C23B C22B 117.0(9) . . ?
C24B C23B H23B 121.5 . . ?
C22D C23D H23D 122.1 . . ?
C22D C23D C24D 116(3) . . ?
C24D C23D H23D 122.1 . . ?
C23B C24B H24B 119.2 . . ?
C25B C24B C23B 121.7(7) . . ?
C25B C24B H24B 119.2 . . ?
C23D C24D H24D 118.3 . . ?
C25D C24D C23D 123(2) . . ?
C25D C24D H24D 118.3 . . ?
C24B C25B H25B 120.2 . . ?
C24B C25B C26B 119.6(8) . . ?
C26B C25B H25B 120.2 . . ?
C24D C25D H25D 120.6 . . ?
C24D C25D C26D 119(3) . . ?
C26D C25D H25D 120.6 . . ?
C21B C26B C25B 121.5(8) . . ?
C21B C26B H26B 119.3 . . ?
C25B C26B H26B 119.3 . . ?
C21D C26D H26D 118.4 . . ?
C25D C26D C21D 123(3) . . ?
C25D C26D H26D 118.4 . . ?
O11C B4 O12E 115.5(11) . . ?
O11C B4 O22E 107.0(11) . . ?
O12C B4 O11C 111.7(4) . . ?
O12C B4 O21C 109.5(4) . . ?
O12C B4 O22C 107.7(4) . . ?
O12E B4 O22E 89.3(16) . . ?
O21C B4 O11C 107.1(4) . . ?
O21C B4 O22C 114.6(4) . . ?
O21E B4 O11C 114.6(13) . . ?
O21E B4 O12E 111.1(18) . . ?
O21E B4 O22E 116.8(17) . . ?
O22C B4 O11C 106.4(4) . . ?
C10C O11C B4 122.4(3) . . ?
C12C O12C B4 118.0(4) . . ?
C12E O12E B4 106(3) . . ?
C20C O21C B4 122.1(4) . . ?
B4 O21E C10H 125(3) . . ?
C22C O22C B4 116.8(4) . . ?
C21C O22E B4 116(2) . . ?
O10C C10C O11C 120.5(3) . . ?
O10C C10C C11C 122.7(4) . . ?
O11C C10C C11C 116.8(3) . . ?
O20E C10H O21E 128(3) . . ?
O20E C10H C22C 131(3) . . ?
O21E C10H C22C 101(3) . . ?
C12C C11C C10C 119.6(4) . . ?
C12C C11C C16C 120.3(4) . . ?
C12E C11C C10C 119.3(19) . . ?
C16C C11C C10C 120.0(4) . . ?
C16C C11C C12E 117(2) . . ?
O12C C12C C11C 121.8(4) . . ?
O12C C12C C13C 118.9(5) . . ?
C11C C12C C13C 119.3(5) . . ?
O12E C12E C11C 124(4) . . ?
O12E C12E C13E 113(4) . . ?
C13E C12E C11C 122(4) . . ?
C12C C13C H13C 119.9 . . ?
C14C C13C C12C 120.3(5) . . ?
C14C C13C H13C 119.9 . . ?
C12E C13E H13E 125.1 . . ?
C12E C13E C14C 110(4) . . ?
C14C C13E H13E 125.1 . . ?
C13C C14C H14C 119.8 . . ?
C13C C14C C15C 120.4(4) . . ?
C13E C14C H14D 120.8 . . ?
C15C C14C C13E 118(2) . . ?
C15C C14C H14C 119.8 . . ?
C15C C14C H14D 120.8 . . ?
C14C C15C H15C 120.2 . . ?
C14C C15C C16C 119.6(5) . . ?
C16C C15C H15C 120.2 . . ?
C11C C16C H16C 120.0 . . ?
C15C C16C C11C 120.0(5) . . ?
C15C C16C H16C 120.0 . . ?
O20C C20C O21C 121.6(4) . . ?
O20C C20C C21C 124.0(5) . . ?
O21C C20C C21C 114.3(4) . . ?
C22C C21C O22E 92.9(13) . . ?
C22C C21C C20C 122.7(5) . . ?
C22C C21C C26C 119.4(4) . . ?
C26C C21C O22E 147.6(14) . . ?
C26C C21C C20C 117.8(4) . . ?
O22C C22C C21C 119.4(4) . . ?
O22C C22C C23C 120.7(4) . . ?
C21C C22C C10H 148.8(14) . . ?
C21C C22C C23C 119.9(5) . . ?
C23C C22C C10H 89.8(14) . . ?
C22C C23C H23C 119.9 . . ?
C24C C23C C22C 120.2(5) . . ?
C24C C23C H23C 119.9 . . ?
C23C C24C H24C 119.9 . . ?
C23C C24C C25C 120.3(5) . . ?
C25C C24C H24C 119.9 . . ?
C24C C25C H25C 119.8 . . ?
C24C C25C C26C 120.4(5) . . ?
C26C C25C H25C 119.8 . . ?
C21C C26C H26C 120.1 . . ?
C25C C26C C21C 119.8(5) . . ?
C25C C26C H26C 120.1 . . ?
C31 N1 H1 104(3) . . ?
C35 N1 C31 111.2(3) . . ?
C35 N1 H1 108(3) . . ?
C36 N1 C31 109.5(3) . . ?
C36 N1 C35 113.1(3) . . ?
C36 N1 H1 110(3) . . ?
C40 N16 C41 112.2(3) . . ?
C40 N16 C45 111.3(3) . . ?
C40 N16 H16 107(3) . . ?
C41 N16 C45 111.1(3) . . ?
C41 N16 H16 109(3) . . ?
C45 N16 H16 106(3) . . ?
N1 C31 H31A 109.4 . . ?
N1 C31 H31B 109.4 . . ?
N1 C31 C32 111.4(4) . . ?
H31A C31 H31B 108.0 . . ?
C32 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
C31 C32 H32A 109.3 . . ?
C31 C32 H32B 109.3 . . ?
H32A C32 H32B 107.9 . . ?
C33 C32 C31 111.8(4) . . ?
C33 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
C32 C33 H33A 109.6 . . ?
C32 C33 H33B 109.6 . . ?
C32 C33 C34 110.1(4) . . ?
H33A C33 H33B 108.2 . . ?
C34 C33 H33A 109.6 . . ?
C34 C33 H33B 109.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C35 C34 C33 110.6(4) . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
N1 C35 C34 109.7(3) . . ?
N1 C35 H35 107.4 . . ?
N1 C35 C39 110.7(3) . . ?
C34 C35 H35 107.4 . . ?
C34 C35 C39 114.0(4) . . ?
C39 C35 H35 107.4 . . ?
N1 C36 H36A 109.0 . . ?
N1 C36 H36B 109.0 . . ?
N1 C36 C37 113.1(3) . . ?
H36A C36 H36B 107.8 . . ?
C37 C36 H36A 109.0 . . ?
C37 C36 H36B 109.0 . . ?
C36 C37 H37 107.6 . . ?
C36 C37 C45 113.1(3) . . ?
C38 C37 C36 109.3(3) . . ?
C38 C37 H37 107.6 . . ?
C38 C37 C45 111.2(3) . . ?
C45 C37 H37 107.6 . . ?
C37 C38 H38A 110.3 . . ?
C37 C38 H38B 110.3 . . ?
C37 C38 C39 107.1(3) . . ?
H38A C38 H38B 108.6 . . ?
C39 C38 H38A 110.3 . . ?
C39 C38 H38B 110.3 . . ?
C35 C39 C38 107.8(3) . . ?
C35 C39 H39 108.3 . . ?
C35 C39 C40 114.2(3) . . ?
C38 C39 H39 108.3 . . ?
C38 C39 C40 109.8(3) . . ?
C40 C39 H39 108.3 . . ?
N16 C40 C39 111.7(3) . . ?
N16 C40 H40A 109.3 . . ?
N16 C40 H40B 109.3 . . ?
C39 C40 H40A 109.3 . . ?
C39 C40 H40B 109.3 . . ?
H40A C40 H40B 107.9 . . ?
N16 C41 H41A 109.5 . . ?
N16 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
C42 C41 N16 110.7(4) . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C41 C42 H42A 109.6 . . ?
C41 C42 H42B 109.6 . . ?
C41 C42 C43 110.4(4) . . ?
H42A C42 H42B 108.1 . . ?
C43 C42 H42A 109.6 . . ?
C43 C42 H42B 109.6 . . ?
C42 C43 H43A 109.6 . . ?
C42 C43 H43B 109.6 . . ?
H43A C43 H43B 108.1 . . ?
C44 C43 C42 110.3(4) . . ?
C44 C43 H43A 109.6 . . ?
C44 C43 H43B 109.6 . . ?
C43 C44 H44A 109.2 . . ?
C43 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
C45 C44 C43 112.1(4) . . ?
C45 C44 H44A 109.2 . . ?
C45 C44 H44B 109.2 . . ?
N16 C45 C37 110.3(3) . . ?
N16 C45 C44 108.6(3) . . ?
N16 C45 H45 108.7 . . ?
C37 C45 H45 108.7 . . ?
C44 C45 C37 112.0(3) . . ?
C44 C45 H45 108.7 . . ?
C31A N1A H1A 108(3) . . ?
C35A N1A C31A 110.6(4) . . ?
C35A N1A H1A 110(3) . . ?
C36A N1A C31A 109.7(3) . . ?
C36A N1A C35A 113.0(3) . . ?
C36A N1A H1A 105(3) . . ?
C40A N16A C41A 112.1(3) . . ?
C40A N16A C45A 111.7(3) . . ?
C40A N16A H16A 109(3) . . ?
C41A N16A H16A 109(3) . . ?
C45A N16A C41A 110.9(3) . . ?
C45A N16A H16A 104(3) . . ?
N1A C31A H31C 109.3 . . ?
N1A C31A H31D 109.3 . . ?
H31C C31A H31D 108.0 . . ?
C32A C31A N1A 111.6(4) . . ?
C32A C31A H31C 109.3 . . ?
C32A C31A H31D 109.3 . . ?
C31A C32A H32C 109.3 . . ?
C31A C32A H32D 109.3 . . ?
C31A C32A C33A 111.6(4) . . ?
H32C C32A H32D 108.0 . . ?
C33A C32A H32C 109.3 . . ?
C33A C32A H32D 109.3 . . ?
C32A C33A H33C 109.5 . . ?
C32A C33A H33D 109.5 . . ?
C32A C33A C34A 110.8(4) . . ?
H33C C33A H33D 108.1 . . ?
C34A C33A H33C 109.5 . . ?
C34A C33A H33D 109.5 . . ?
C33A C34A H34C 109.6 . . ?
C33A C34A H34D 109.6 . . ?
C33A C34A C35A 110.3(5) . . ?
H34C C34A H34D 108.1 . . ?
C35A C34A H34C 109.6 . . ?
C35A C34A H34D 109.6 . . ?
N1A C35A C34A 110.3(4) . . ?
N1A C35A H35A 107.4 . . ?
N1A C35A C39A 110.8(3) . . ?
C34A C35A H35A 107.4 . . ?
C34A C35A C39A 113.3(4) . . ?
C39A C35A H35A 107.4 . . ?
N1A C36A H36C 108.9 . . ?
N1A C36A H36D 108.9 . . ?
N1A C36A C37A 113.3(3) . . ?
H36C C36A H36D 107.7 . . ?
C37A C36A H36C 108.9 . . ?
C37A C36A H36D 108.9 . . ?
C36A C37A H37A 107.6 . . ?
C36A C37A C41A 113.7(3) . . ?
C38A C37A C36A 108.9(4) . . ?
C38A C37A H37A 107.6 . . ?
C38A C37A C41A 111.1(3) . . ?
C41A C37A H37A 107.6 . . ?
C37A C38A H38C 110.2 . . ?
C37A C38A H38D 110.2 . . ?
C37A C38A C39A 107.7(3) . . ?
H38C C38A H38D 108.5 . . ?
C39A C38A H38C 110.2 . . ?
C39A C38A H38D 110.2 . . ?
C35A C39A H39A 108.4 . . ?
C35A C39A C40A 114.7(4) . . ?
C38A C39A C35A 107.2(4) . . ?
C38A C39A H39A 108.4 . . ?
C38A C39A C40A 109.5(4) . . ?
C40A C39A H39A 108.4 . . ?
N16A C40A C39A 111.4(3) . . ?
N16A C40A H40C 109.3 . . ?
N16A C40A H40D 109.3 . . ?
C39A C40A H40C 109.3 . . ?
C39A C40A H40D 109.3 . . ?
H40C C40A H40D 108.0 . . ?
N16A C41A C37A 110.3(3) . . ?
N16A C41A H41C 108.4 . . ?
N16A C41A C42A 108.9(3) . . ?
C37A C41A H41C 108.4 . . ?
C42A C41A C37A 112.3(3) . . ?
C42A C41A H41C 108.4 . . ?
C41A C42A H42C 109.3 . . ?
C41A C42A H42D 109.3 . . ?
C41A C42A C43A 111.8(4) . . ?
H42C C42A H42D 107.9 . . ?
C43A C42A H42C 109.3 . . ?
C43A C42A H42D 109.3 . . ?
C42A C43A H43C 109.6 . . ?
C42A C43A H43D 109.6 . . ?
H43C C43A H43D 108.1 . . ?
C44A C43A C42A 110.2(4) . . ?
C44A C43A H43C 109.6 . . ?
C44A C43A H43D 109.6 . . ?
C43A C44A H44C 109.6 . . ?
C43A C44A H44D 109.6 . . ?
H44C C44A H44D 108.2 . . ?
C45A C44A C43A 110.1(4) . . ?
C45A C44A H44C 109.6 . . ?
C45A C44A H44D 109.6 . . ?
N16A C45A H45A 109.5 . . ?
N16A C45A H45B 109.5 . . ?
C44A C45A N16A 110.7(4) . . ?
C44A C45A H45A 109.5 . . ?
C44A C45A H45B 109.5 . . ?
H45A C45A H45B 108.1 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1A H1A O10A 1.00(5) 1.76(5) 2.687(4) 152(4) .
N16 H16 O10C 0.88(5) 1.94(5) 2.777(4) 159(4) 2_646
N1 H1 O10 0.91(5) 1.84(5) 2.700(4) 158(4) .
N16A H16A O10B 0.96(6) 1.85(6) 2.786(4) 167(5) 2_656

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B1 O11 C10 O10 176.3(4) . . . . ?
B1 O11 C10 C11 -8.1(5) . . . . ?
B1 O12 C12 C11 22.6(5) . . . . ?
B1 O12 C12 C13 -157.9(3) . . . . ?
B1 O21 C20 O20 176.1(4) . . . . ?
B1 O21 C20 C21 -5.0(5) . . . . ?
B1 O22 C22 C21 8.8(5) . . . . ?
B1 O22 C22 C23 -172.3(4) . . . . ?
O10 C10 C11 C12 162.6(3) . . . . ?
O10 C10 C11 C16 -13.4(5) . . . . ?
O11 B1 O12 C12 -40.8(5) . . . . ?
O11 B1 O21 C20 -104.1(4) . . . . ?
O11 B1 O22 C22 102.8(4) . . . . ?
O11 C10 C11 C12 -13.0(5) . . . . ?
O11 C10 C11 C16 171.0(3) . . . . ?
O12 B1 O11 C10 34.2(5) . . . . ?
O12 B1 O21 C20 135.3(4) . . . . ?
O12 B1 O22 C22 -137.3(3) . . . . ?
O12 C12 C13 C14 178.0(3) . . . . ?
O20 C20 C21 C22 176.3(4) . . . . ?
O20 C20 C21 C26 -0.9(6) . . . . ?
O21 B1 O11 C10 -84.9(4) . . . . ?
O21 B1 O12 C12 76.8(4) . . . . ?
O21 B1 O22 C22 -15.1(5) . . . . ?
O21 C20 C21 C22 -2.6(5) . . . . ?
O21 C20 C21 C26 -179.8(4) . . . . ?
O22 B1 O11 C10 151.9(3) . . . . ?
O22 B1 O12 C12 -157.5(3) . . . . ?
O22 B1 O21 C20 13.7(6) . . . . ?
O22 C22 C23 C24 -179.4(4) . . . . ?
C10 C11 C12 O12 5.8(5) . . . . ?
C10 C11 C12 C13 -173.8(3) . . . . ?
C10 C11 C16 C15 175.8(3) . . . . ?
C11 C12 C13 C14 -2.5(5) . . . . ?
C12 C11 C16 C15 -0.2(5) . . . . ?
C12 C13 C14 C15 0.6(6) . . . . ?
C13 C14 C15 C16 1.5(6) . . . . ?
C14 C15 C16 C11 -1.7(6) . . . . ?
C16 C11 C12 O12 -178.2(3) . . . . ?
C16 C11 C12 C13 2.2(5) . . . . ?
C20 C21 C22 O22 0.7(5) . . . . ?
C20 C21 C22 C23 -178.2(4) . . . . ?
C20 C21 C26 C25 179.6(4) . . . . ?
C21 C22 C23 C24 -0.5(6) . . . . ?
C22 C21 C26 C25 2.3(7) . . . . ?
C22 C23 C24 C25 0.6(7) . . . . ?
C23 C24 C25 C26 0.7(7) . . . . ?
C24 C25 C26 C21 -2.2(8) . . . . ?
C26 C21 C22 O22 177.9(4) . . . . ?
C26 C21 C22 C23 -1.0(6) . . . . ?
B2 O11A C10A O10A 176.4(4) . . . . ?
B2 O11A C10A C11A -8.6(6) . . . . ?
B2 O12A C12A C11A 22.2(5) . . . . ?
B2 O12A C12A C13A -158.9(4) . . . . ?
B2 O21A C20A O20A 176.8(4) . . . . ?
B2 O21A C20A C21A -6.6(6) . . . . ?
B2 O22A C22A C21A 11.5(6) . . . . ?
B2 O22A C22A C23A -169.9(4) . . . . ?
O10A C10A C11A C12A 162.8(4) . . . . ?
O10A C10A C11A C16A -13.6(6) . . . . ?
O11A B2 O12A C12A -40.1(5) . . . . ?
O11A B2 O21A C20A -100.2(4) . . . . ?
O11A B2 O22A C22A 97.8(4) . . . . ?
O11A C10A C11A C12A -12.3(6) . . . . ?
O11A C10A C11A C16A 171.4(4) . . . . ?
O12A B2 O11A C10A 33.9(6) . . . . ?
O12A B2 O21A C20A 139.3(4) . . . . ?
O12A B2 O22A C22A -142.1(4) . . . . ?
O12A C12A C13A C14A 178.0(4) . . . . ?
O20A C20A C21A C22A 173.3(4) . . . . ?
O20A C20A C21A C26A -4.5(7) . . . . ?
O21A B2 O11A C10A -85.5(5) . . . . ?
O21A B2 O12A C12A 77.2(4) . . . . ?
O21A B2 O22A C22A -19.6(6) . . . . ?
O21A C20A C21A C22A -3.2(6) . . . . ?
O21A C20A C21A C26A 179.1(4) . . . . ?
O22A B2 O11A C10A 151.6(4) . . . . ?
O22A B2 O12A C12A -157.4(3) . . . . ?
O22A B2 O21A C20A 17.8(6) . . . . ?
O22A C22A C23A C24A -178.9(4) . . . . ?
C10A C11A C12A O12A 5.6(5) . . . . ?
C10A C11A C12A C13A -173.3(4) . . . . ?
C10A C11A C16A C15A 175.8(4) . . . . ?
C11A C12A C13A C14A -3.1(6) . . . . ?
C12A C11A C16A C15A -0.6(6) . . . . ?
C12A C13A C14A C15A 0.5(6) . . . . ?
C13A C14A C15A C16A 2.0(6) . . . . ?
C14A C15A C16A C11A -2.0(6) . . . . ?
C16A C11A C12A O12A -178.0(4) . . . . ?
C16A C11A C12A C13A 3.1(6) . . . . ?
C20A C21A C22A O22A 0.7(6) . . . . ?
C20A C21A C22A C23A -177.8(4) . . . . ?
C20A C21A C26A C25A 178.5(5) . . . . ?
C21A C22A C23A C24A -0.3(6) . . . . ?
C22A C21A C26A C25A 0.7(7) . . . . ?
C22A C23A C24A C25A 0.0(7) . . . . ?
C23A C24A C25A C26A 0.6(8) . . . . ?
C24A C25A C26A C21A -1.0(8) . . . . ?
C26A C21A C22A O22A 178.5(4) . . . . ?
C26A C21A C22A C23A -0.1(6) . . . . ?
B3 O11B C10B O10B 177.9(4) . . . . ?
B3 O11B C10B C11B -2.7(5) . . . . ?
B3 O12B C12B C11B 23.5(9) . . . . ?
B3 O12B C12B C13B -155.5(6) . . . . ?
B3 O12D C12D C11B -30.0(16) . . . . ?
B3 O12D C12D C13D 154.7(13) . . . . ?
B3 O21B C20B O20B 175.1(5) . . . . ?
B3 O21B C20B C21B -8.6(7) . . . . ?
B3 O21D C20D O20D -165.8(10) . . . . ?
B3 O21D C20D C21D 16.1(17) . . . . ?
B3 O22B C22B C21B 19.3(8) . . . . ?
B3 O22B C22B C23B -163.6(6) . . . . ?
B3 O22D C22D C21D -27(2) . . . . ?
B3 O22D C22D C23D 154.5(17) . . . . ?
O10B C10B C11B C12B 165.6(5) . . . . ?
O10B C10B C11B C12D -164.7(8) . . . . ?
O10B C10B C11B C16B -3.8(6) . . . . ?
O11B B3 O12B C12B -36.8(7) . . . . ?
O11B B3 O12D C12D 40.9(10) . . . . ?
O11B B3 O21B C20B -85.9(5) . . . . ?
O11B B3 O21D C20D 81.6(10) . . . . ?
O11B B3 O22B C22B 82.0(5) . . . . ?
O11B B3 O22D C22D -79.4(11) . . . . ?
O11B C10B C11B C12B -13.8(6) . . . . ?
O11B C10B C11B C12D 15.9(9) . . . . ?
O11B C10B C11B C16B 176.8(4) . . . . ?
O12B B3 O11B C10B 27.1(6) . . . . ?
O12B B3 O21B C20B 152.3(5) . . . . ?
O12B B3 O22B C22B -160.5(5) . . . . ?
O12B C12B C13B C14B 177.4(6) . . . . ?
O12D B3 O11B C10B -25.6(7) . . . . ?
O12D B3 O21D C20D -149.1(9) . . . . ?
O12D B3 O22D C22D 161.8(10) . . . . ?
O12D C12D C13D C14B -178.0(12) . . . . ?
O20B C20B C21B C22B 167.6(6) . . . . ?
O20B C20B C21B C26B -9.1(9) . . . . ?
O20D C20D C21D C22D -170.1(16) . . . . ?
O20D C20D C21D C26D 12(3) . . . . ?
O21B B3 O11B C10B -95.9(5) . . . . ?
O21B B3 O12B C12B 82.2(6) . . . . ?
O21B B3 O22B C22B -34.9(6) . . . . ?
O21B C20B C21B C22B -8.7(8) . . . . ?
O21B C20B C21B C26B 174.6(6) . . . . ?
O21D B3 O11B C10B 100.5(6) . . . . ?
O21D B3 O12D C12D -87.7(10) . . . . ?
O21D B3 O22D C22D 48.8(12) . . . . ?
O21D C20D C21D C22D 8(2) . . . . ?
O21D C20D C21D C26D -170(2) . . . . ?
O22B B3 O11B C10B 140.6(4) . . . . ?
O22B B3 O12B C12B -150.3(5) . . . . ?
O22B B3 O21B C20B 30.6(7) . . . . ?
O22B C22B C23B C24B -179.7(7) . . . . ?
O22D B3 O11B C10B -131.4(6) . . . . ?
O22D B3 O12D C12D 155.3(9) . . . . ?
O22D B3 O21D C20D -44.5(12) . . . . ?
O22D C22D C23D C24D -179.5(16) . . . . ?
C10B C11B C12B O12B 3.5(9) . . . . ?
C10B C11B C12B C13B -177.5(6) . . . . ?
C10B C11B C12D O12D 3.0(17) . . . . ?
C10B C11B C12D C13D 178.1(12) . . . . ?
C10B C11B C16B C15B 178.3(5) . . . . ?
C11B C12B C13B C14B -1.6(11) . . . . ?
C11B C12D C13D C14B 7(2) . . . . ?
C12B C11B C16B C15B 9.1(8) . . . . ?
C12B C13B C14B C15B 10.2(11) . . . . ?
C12D C11B C16B C15B -20.2(10) . . . . ?
C12D C13D C14B C15B -27.7(18) . . . . ?
C13B C14B C15B C16B -9.1(9) . . . . ?
C13D C14B C15B C16B 25.7(12) . . . . ?
C14B C15B C16B C11B -0.3(8) . . . . ?
C16B C11B C12B O12B 172.9(5) . . . . ?
C16B C11B C12B C13B -8.1(9) . . . . ?
C16B C11B C12D O12D -158.6(11) . . . . ?
C16B C11B C12D C13D 16.5(18) . . . . ?
C20B C21B C22B O22B 2.0(10) . . . . ?
C20B C21B C22B C23B -175.0(6) . . . . ?
C20B C21B C26B C25B 176.3(6) . . . . ?
C20D C21D C22D O22D 1(3) . . . . ?
C20D C21D C22D C23D 179(2) . . . . ?
C20D C21D C26D C25D 180(2) . . . . ?
C21B C22B C23B C24B -2.6(11) . . . . ?
C21D C22D C23D C24D 2(3) . . . . ?
C22B C21B C26B C25B -0.4(10) . . . . ?
C22B C23B C24B C25B 2.2(11) . . . . ?
C22D C21D C26D C25D 1(4) . . . . ?
C22D C23D C24D C25D -2(4) . . . . ?
C23B C24B C25B C26B -0.9(11) . . . . ?
C23D C24D C25D C26D 1(4) . . . . ?
C24B C25B C26B C21B 0.0(10) . . . . ?
C24D C25D C26D C21D -1(5) . . . . ?
C26B C21B C22B O22B 178.7(6) . . . . ?
C26B C21B C22B C23B 1.7(10) . . . . ?
C26D C21D C22D O22D 179.8(19) . . . . ?
C26D C21D C22D C23D -2(3) . . . . ?
B4 O11C C10C O10C 173.8(4) . . . . ?
B4 O11C C10C C11C -8.9(5) . . . . ?
B4 O12C C12C C11C 21.1(8) . . . . ?
B4 O12C C12C C13C -158.8(5) . . . . ?
B4 O12E C12E C11C -37(5) . . . . ?
B4 O12E C12E C13E 156(4) . . . . ?
B4 O21C C20C O20C 172.6(4) . . . . ?
B4 O21C C20C C21C -11.5(6) . . . . ?
B4 O21E C10H O20E -164(3) . . . . ?
B4 O21E C10H C22C 15(4) . . . . ?
B4 O22C C22C C21C 19.0(5) . . . . ?
B4 O22C C22C C23C -161.8(4) . . . . ?
B4 O22E C21C C22C -19.2(18) . . . . ?
B4 O22E C21C C26C 164.5(8) . . . . ?
O10C C10C C11C C12C 168.3(4) . . . . ?
O10C C10C C11C C12E -165(3) . . . . ?
O10C C10C C11C C16C -6.6(6) . . . . ?
O11C B4 O12C C12C -35.8(6) . . . . ?
O11C B4 O12E C12E 43(3) . . . . ?
O11C B4 O21C C20C -84.4(5) . . . . ?
O11C B4 O21E C10H 81(3) . . . . ?
O11C B4 O22C C22C 81.8(5) . . . . ?
O11C B4 O22E C21C -79.3(18) . . . . ?
O11C C10C C11C C12C -8.9(6) . . . . ?
O11C C10C C11C C12E 18(3) . . . . ?
O11C C10C C11C C16C 176.1(4) . . . . ?
O12C B4 O11C C10C 30.7(5) . . . . ?
O12C B4 O21C C20C 154.4(4) . . . . ?
O12C B4 O22C C22C -158.3(4) . . . . ?
O12C C12C C13C C14C 178.9(5) . . . . ?
O12E B4 O11C C10C -22.4(13) . . . . ?
O12E B4 O21E C10H -146(3) . . . . ?
O12E B4 O22E C21C 164(2) . . . . ?
O12E C12E C13E C14C 180(4) . . . . ?
O20C C20C C21C C22C 167.9(4) . . . . ?
O20C C20C C21C C26C -8.0(7) . . . . ?
O20E C10H C22C C21C -156(3) . . . . ?
O20E C10H C22C C23C 7(4) . . . . ?
O21C B4 O11C C10C -89.1(5) . . . . ?
O21C B4 O12C C12C 82.5(5) . . . . ?
O21C B4 O22C C22C -36.3(5) . . . . ?
O21C C20C C21C C22C -7.8(6) . . . . ?
O21C C20C C21C C26C 176.2(4) . . . . ?
O21E B4 O11C C10C 108.9(16) . . . . ?
O21E B4 O12E C12E -90(3) . . . . ?
O21E B4 O22E C21C 51(3) . . . . ?
O21E C10H C22C C21C 25(4) . . . . ?
O21E C10H C22C C23C -171(2) . . . . ?
O22C B4 O11C C10C 147.9(4) . . . . ?
O22C B4 O12C C12C -152.3(4) . . . . ?
O22C B4 O21C C20C 33.3(6) . . . . ?
O22C C22C C23C C24C 179.6(4) . . . . ?
O22E B4 O11C C10C -120.0(13) . . . . ?
O22E B4 O12E C12E 152(3) . . . . ?
O22E B4 O21E C10H -46(3) . . . . ?
O22E C21C C22C C10H -17(3) . . . . ?
O22E C21C C22C C23C -177.4(12) . . . . ?
O22E C21C C26C C25C 176(2) . . . . ?
C10C C11C C12C O12C 2.9(8) . . . . ?
C10C C11C C12C C13C -177.2(5) . . . . ?
C10C C11C C12E O12E 9(6) . . . . ?
C10C C11C C12E C13E 175(4) . . . . ?
C10C C11C C16C C15C 178.0(4) . . . . ?
C10H C22C C23C C24C -171.3(13) . . . . ?
C11C C12C C13C C14C -1.0(9) . . . . ?
C11C C12E C13E C14C 12(7) . . . . ?
C12C C11C C16C C15C 3.1(7) . . . . ?
C12C C13C C14C C15C 3.5(9) . . . . ?
C12E C11C C16C C15C -24(3) . . . . ?
C12E C13E C14C C15C -37(5) . . . . ?
C13C C14C C15C C16C -2.7(9) . . . . ?
C13E C14C C15C C16C 33(3) . . . . ?
C14C C15C C16C C11C -0.6(8) . . . . ?
C16C C11C C12C O12C 177.8(5) . . . . ?
C16C C11C C12C C13C -2.3(8) . . . . ?
C16C C11C C12E O12E -150(4) . . . . ?
C16C C11C C12E C13E 16(6) . . . . ?
C20C C21C C22C O22C 3.6(6) . . . . ?
C20C C21C C22C C23C -175.6(4) . . . . ?
C20C C21C C26C C25C 176.5(4) . . . . ?
C21C C22C C23C C24C -1.1(7) . . . . ?
C22C C21C C26C C25C 0.4(6) . . . . ?
C22C C23C C24C C25C 1.3(7) . . . . ?
C23C C24C C25C C26C -0.7(7) . . . . ?
C24C C25C C26C C21C -0.2(7) . . . . ?
C26C C21C C22C O22C 179.5(4) . . . . ?
C26C C21C C22C C10H 161(2) . . . . ?
C26C C21C C22C C23C 0.2(6) . . . . ?
N1 C31 C32 C33 -54.6(5) . . . . ?
N1 C35 C39 C38 -60.2(4) . . . . ?
N1 C35 C39 C40 62.2(4) . . . . ?
N1 C36 C37 C38 54.7(4) . . . . ?
N1 C36 C37 C45 -69.9(4) . . . . ?
N16 C41 C42 C43 57.8(5) . . . . ?
C31 N1 C35 C34 -58.3(4) . . . . ?
C31 N1 C35 C39 175.0(3) . . . . ?
C31 N1 C36 C37 -173.2(3) . . . . ?
C31 C32 C33 C34 54.7(6) . . . . ?
C32 C33 C34 C35 -57.0(5) . . . . ?
C33 C34 C35 N1 58.8(5) . . . . ?
C33 C34 C35 C39 -176.5(4) . . . . ?
C34 C35 C39 C38 175.6(3) . . . . ?
C34 C35 C39 C40 -62.0(4) . . . . ?
C35 N1 C31 C32 56.3(4) . . . . ?
C35 N1 C36 C37 -48.6(4) . . . . ?
C35 C39 C40 N16 -120.8(3) . . . . ?
C36 N1 C31 C32 -177.9(3) . . . . ?
C36 N1 C35 C34 177.9(3) . . . . ?
C36 N1 C35 C39 51.3(4) . . . . ?
C36 C37 C38 C39 -63.2(4) . . . . ?
C36 C37 C45 N16 116.5(3) . . . . ?
C36 C37 C45 C44 -122.6(4) . . . . ?
C37 C38 C39 C35 66.4(4) . . . . ?
C37 C38 C39 C40 -58.7(4) . . . . ?
C38 C37 C45 N16 -7.0(4) . . . . ?
C38 C37 C45 C44 114.0(4) . . . . ?
C38 C39 C40 N16 0.5(4) . . . . ?
C40 N16 C41 C42 174.5(3) . . . . ?
C40 N16 C45 C37 -52.9(4) . . . . ?
C40 N16 C45 C44 -175.9(3) . . . . ?
C41 N16 C40 C39 -178.4(3) . . . . ?
C41 N16 C45 C37 -178.6(3) . . . . ?
C41 N16 C45 C44 58.4(4) . . . . ?
C41 C42 C43 C44 -55.2(5) . . . . ?
C42 C43 C44 C45 55.5(5) . . . . ?
C43 C44 C45 N16 -56.5(4) . . . . ?
C43 C44 C45 C37 -178.5(4) . . . . ?
C45 N16 C40 C39 56.4(4) . . . . ?
C45 N16 C41 C42 -60.2(4) . . . . ?
C45 C37 C38 C39 62.5(4) . . . . ?
N1A C31A C32A C33A -54.9(6) . . . . ?
N1A C35A C39A C38A -59.8(4) . . . . ?
N1A C35A C39A C40A 62.0(5) . . . . ?
N1A C36A C37A C38A 55.2(4) . . . . ?
N1A C36A C37A C41A -69.2(5) . . . . ?
N16A C41A C42A C43A -56.5(5) . . . . ?
C31A N1A C35A C34A -58.8(5) . . . . ?
C31A N1A C35A C39A 175.0(4) . . . . ?
C31A N1A C36A C37A -173.2(3) . . . . ?
C31A C32A C33A C34A 53.8(6) . . . . ?
C32A C33A C34A C35A -55.2(6) . . . . ?
C33A C34A C35A N1A 58.0(5) . . . . ?
C33A C34A C35A C39A -177.2(4) . . . . ?
C34A C35A C39A C38A 175.7(4) . . . . ?
C34A C35A C39A C40A -62.5(5) . . . . ?
C35A N1A C31A C32A 57.4(5) . . . . ?
C35A N1A C36A C37A -49.4(5) . . . . ?
C35A C39A C40A N16A -119.6(4) . . . . ?
C36A N1A C31A C32A -177.3(4) . . . . ?
C36A N1A C35A C34A 177.9(4) . . . . ?
C36A N1A C35A C39A 51.6(5) . . . . ?
C36A C37A C38A C39A -63.6(4) . . . . ?
C36A C37A C41A N16A 116.3(4) . . . . ?
C36A C37A C41A C42A -122.0(4) . . . . ?
C37A C38A C39A C35A 66.2(4) . . . . ?
C37A C38A C39A C40A -58.8(5) . . . . ?
C37A C41A C42A C43A -179.0(4) . . . . ?
C38A C37A C41A N16A -7.0(5) . . . . ?
C38A C37A C41A C42A 114.7(4) . . . . ?
C38A C39A C40A N16A 0.9(5) . . . . ?
C40A N16A C41A C37A -52.9(4) . . . . ?
C40A N16A C41A C42A -176.6(3) . . . . ?
C40A N16A C45A C44A 174.4(4) . . . . ?
C41A N16A C40A C39A 55.9(4) . . . . ?
C41A N16A C45A C44A -59.8(5) . . . . ?
C41A C37A C38A C39A 62.4(5) . . . . ?
C41A C42A C43A C44A 56.3(5) . . . . ?
C42A C43A C44A C45A -56.3(5) . . . . ?
C43A C44A C45A N16A 58.4(5) . . . . ?
C45A N16A C40A C39A -178.9(3) . . . . ?
C45A N16A C41A C37A -178.5(3) . . . . ?
C45A N16A C41A C42A 57.8(4) . . . . ?

_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 1.539
_oxdiff_exptl_absorpt_empirical_full_min 0.829
####################################################################### 
# 
# 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_lawr13curt3
_database_code_depnum_ccdc_archive 'CCDC 1581659'
_audit_update_record             
;
2017-10-24 deposited with the CCDC.
2017-12-18 downloaded from the CCDC.
;
_audit_creation_date             2017-10-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C14 H8 B O6, C15 H27 N2'
_chemical_formula_sum            'C29 H35 B N2 O6'
_chemical_formula_weight         518.40
_chemical_absolute_configuration ad
_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'
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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   11.70439(17)
_cell_length_b                   11.96490(18)
_cell_length_c                   18.9233(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2650.06(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7803
_cell_measurement_temperature    281(12)
_cell_measurement_theta_max      75.4890
_cell_measurement_theta_min      4.3660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0157
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14561
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.486
_diffrn_reflns_theta_min         4.372
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      281(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3577
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     57.00 138.00   1.00   15.00    --  110.57 -77.00-150.00   81
  2  ω    -26.00  74.00   1.00    5.00    --   40.57 -77.00-120.00  100
  3  ω    -62.00  25.00   1.00    5.00    --  -40.57  57.00 150.00   87
  4  ω   -115.00 -12.00   1.00    5.00    --  -40.57 -57.00   0.00  103
  5  ω    108.00 141.00   1.00   15.00    --  110.57 -30.00 -90.00   33
  6  ω     87.00 170.00   1.00   15.00    --  110.57  45.00 -90.00   83
  7  ω    101.00 178.00   1.00   15.00    --  110.57 125.00-150.00   77
  8  ω     82.00 177.00   1.00   15.00    --  110.57  30.00-180.00   95
  9  ω     86.00 133.00   1.00   15.00    --  110.57 -45.00-180.00   47
 10  ω     85.00 121.00   1.00   15.00    --  110.57-125.00-150.00   36
 11  ω     40.00  67.00   1.00   15.00    --  110.57 -45.00-180.00   27
 12  ω     34.00  71.00   1.00   15.00    --  110.57 -30.00 -90.00   37
 13  ω     36.00 122.00   1.00   15.00    --  110.57-125.00  60.00   86
 14  ω     40.00 138.00   1.00   15.00    --  110.57 -61.00  90.00   98
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1223332000
_diffrn_orient_matrix_UB_12      -0.0009641000
_diffrn_orient_matrix_UB_13      0.0300509000
_diffrn_orient_matrix_UB_21      0.0063374000
_diffrn_orient_matrix_UB_22      0.1273983000
_diffrn_orient_matrix_UB_23      0.0113059000
_diffrn_orient_matrix_UB_31      -0.0481797000
_diffrn_orient_matrix_UB_32      0.0188048000
_diffrn_orient_matrix_UB_33      -0.0747885000
_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_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.765
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4437
_reflns_number_total             4763
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.110
_refine_diff_density_min         -0.099
_refine_diff_density_rms         0.024
_refine_ls_abs_structure_details 
;
 Flack x determined using 1827 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         4763
_refine_ls_number_restraints     213
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0285
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0490P)²+0.0770P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0770
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid body (RIGU) restrains
 C31, C32A, C33, C34, C35A, C36A, C37A, C38A, C39A, C40A, C41A, C42A, C43A,
 C44A, C45A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.002
 N1, N16, C31A, C32, C33A, C34A, C35, C36, C37, C38, C39, C40, C41, C42, C43,
 C44, C45
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.002
3. Others
 Fixed Sof: C31(0.5) H31A(0.5) H31B(0.5) C31A(0.5) H31C(0.5) H31D(0.5)
 C32(0.5) H32A(0.5) H32B(0.5) C32A(0.5) H32C(0.5) H32D(0.5) C33(0.5) H33A(0.5)
 H33B(0.5) C33A(0.5) H33C(0.5) H33D(0.5) C34(0.5) H34A(0.5) H34B(0.5) C34A(0.5)
 H34C(0.5) H34D(0.5) C35(0.5) H35(0.5) C35A(0.5) H35A(0.5) C36(0.5) H36A(0.5)
 H36B(0.5) C36A(0.5) H36C(0.5) H36D(0.5) C37(0.5) H37(0.5) C37A(0.5) H37A(0.5)
 C38(0.5) H38A(0.5) H38B(0.5) C38A(0.5) H38C(0.5) H38D(0.5) C39(0.5) H39(0.5)
 C39A(0.5) H39A(0.5) C40(0.5) H40A(0.5) H40B(0.5) C40A(0.5) H40C(0.5) H40D(0.5)
 C41(0.5) H41A(0.5) H41B(0.5) C41A(0.5) H41C(0.5) H41D(0.5) C42(0.5) H42A(0.5)
 H42B(0.5) C42A(0.5) H42C(0.5) H42D(0.5) C43(0.5) H43A(0.5) H43B(0.5) C43A(0.5)
 H43C(0.5) H43D(0.5) C44(0.5) H44A(0.5) H44B(0.5) C44A(0.5) H44C(0.5) H44D(0.5)
 C45(0.5) H45(0.5) C45A(0.5) H45A(0.5)
4.a Ternary CH refined with riding coordinates:
 C35(H35), C35A(H35A), C37(H37), C37A(H37A), C39(H39), C39A(H39A), C45(H45),
 C45A(H45A)
4.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C31A(H31C,H31D), C32(H32A,H32B), C32A(H32C,H32D), C33(H33A,
 H33B), C33A(H33C,H33D), C34(H34A,H34B), C34A(H34C,H34D), C36(H36A,H36B),
 C36A(H36C,H36D), C38(H38A,H38B), C38A(H38C,H38D), C40(H40A,H40B), C40A(H40C,
 H40D), C41(H41A,H41B), C41A(H41C,H41D), C42(H42A,H42B), C42A(H42C,H42D),
 C43(H43A,H43B), C43A(H43C,H43D), C44(H44A,H44B), C44A(H44C,H44D)
4.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C23(H23), C24(H24), C25(H25), C26(H26)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
B1 B 0.30559(18) 0.6384(2) 0.12166(11) 0.0546(4) Uani 1 1 d . . . . .
O10 O 0.50616(13) 0.50477(13) 0.23524(6) 0.0643(3) Uani 1 1 d . . . . .
O11 O 0.35580(11) 0.56312(12) 0.17613(6) 0.0585(3) Uani 1 1 d . . . . .
O12 O 0.37254(12) 0.64357(14) 0.05787(7) 0.0647(4) Uani 1 1 d . . . . .
O20 O 0.01146(14) 0.56916(17) 0.12627(9) 0.0847(5) Uani 1 1 d . . . . .
O21 O 0.19394(12) 0.59243(13) 0.10279(7) 0.0631(3) Uani 1 1 d . . . . .
O22 O 0.29730(11) 0.75038(11) 0.15159(7) 0.0569(3) Uani 1 1 d . . . . .
C10 C 0.46698(15) 0.55042(14) 0.18316(8) 0.0490(4) Uani 1 1 d . . . . .
C11 C 0.53801(15) 0.59075(14) 0.12377(8) 0.0478(4) Uani 1 1 d . . . . .
C12 C 0.48653(16) 0.63618(15) 0.06401(8) 0.0502(4) Uani 1 1 d . . . . .
C13 C 0.55463(19) 0.67261(18) 0.00822(10) 0.0613(5) Uani 1 1 d . . . . .
H13 H 0.5209 0.7034 -0.0318 0.074 Uiso 1 1 calc R . . . .
C14 C 0.6713(2) 0.66324(19) 0.01214(11) 0.0683(5) Uani 1 1 d . . . . .
H14 H 0.7161 0.6880 -0.0253 0.082 Uiso 1 1 calc R . . . .
C15 C 0.72316(18) 0.6173(2) 0.07115(12) 0.0695(5) Uani 1 1 d . . . . .
H15 H 0.8022 0.6104 0.0733 0.083 Uiso 1 1 calc R . . . .
C16 C 0.65633(17) 0.58192(18) 0.12661(11) 0.0604(4) Uani 1 1 d . . . . .
H16 H 0.6908 0.5517 0.1666 0.073 Uiso 1 1 calc R . . . .
C20 C 0.10073(16) 0.61561(17) 0.13938(10) 0.0577(4) Uani 1 1 d . . . . .
C21 C 0.11193(15) 0.70256(16) 0.19405(10) 0.0554(4) Uani 1 1 d . . . . .
C22 C 0.21030(15) 0.76902(15) 0.19636(10) 0.0520(4) Uani 1 1 d . . . . .
C23 C 0.2177(2) 0.85651(19) 0.24443(12) 0.0678(5) Uani 1 1 d . . . . .
H23 H 0.2824 0.9016 0.2457 0.081 Uiso 1 1 calc R . . . .
C24 C 0.1283(2) 0.8759(2) 0.29015(15) 0.0857(7) Uani 1 1 d . . . . .
H24 H 0.1330 0.9346 0.3222 0.103 Uiso 1 1 calc R . . . .
C25 C 0.0321(2) 0.8096(3) 0.28915(17) 0.0934(8) Uani 1 1 d . . . . .
H25 H -0.0271 0.8230 0.3208 0.112 Uiso 1 1 calc R . . . .
C26 C 0.02371(19) 0.7236(2) 0.24124(13) 0.0751(6) Uani 1 1 d . . . . .
H26 H -0.0415 0.6792 0.2404 0.090 Uiso 1 1 calc R . . . .
N1 N 0.35755(18) 0.51819(15) 0.37050(9) 0.0656(4) Uani 1 1 d . U . . .
H1 H 0.416(2) 0.541(2) 0.3442(13) 0.067(6) Uiso 1 1 d . . . . .
N16 N 0.52461(18) 0.68524(15) 0.37070(9) 0.0691(5) Uani 1 1 d . U . . .
C31 C 0.2986(18) 0.4248(16) 0.3278(9) 0.116(6) Uani 0.5 1 d . U P A 1
H31A H 0.3479 0.3597 0.3253 0.139 Uiso 0.5 1 calc R . P A 1
H31B H 0.2834 0.4503 0.2801 0.139 Uiso 0.5 1 calc R . P A 1
C31A C 0.3065(11) 0.4219(8) 0.3334(5) 0.065(2) Uani 0.5 1 d . U P A 2
H31C H 0.2935 0.4436 0.2846 0.077 Uiso 0.5 1 calc R . P A 2
H31D H 0.3624 0.3621 0.3329 0.077 Uiso 0.5 1 calc R . P A 2
C32 C 0.1843(14) 0.3940(14) 0.3656(10) 0.078(3) Uani 0.5 1 d . U P A 1
H32A H 0.1417 0.3425 0.3361 0.093 Uiso 0.5 1 calc R . P A 1
H32B H 0.2014 0.3563 0.4097 0.093 Uiso 0.5 1 calc R . P A 1
C32A C 0.1996(19) 0.3767(18) 0.3612(14) 0.106(6) Uani 0.5 1 d . U P A 2
H32C H 0.2093 0.3547 0.4102 0.128 Uiso 0.5 1 calc R . P A 2
H32D H 0.1767 0.3115 0.3342 0.128 Uiso 0.5 1 calc R . P A 2
C33 C 0.1028(12) 0.4743(12) 0.3550(6) 0.096(3) Uani 0.5 1 d . U P A 2
H33A H 0.0917 0.4961 0.3061 0.115 Uiso 0.5 1 calc R . P A 2
H33B H 0.0305 0.4490 0.3742 0.115 Uiso 0.5 1 calc R . P A 2
C33A C 0.1163(12) 0.4890(12) 0.3796(6) 0.091(3) Uani 0.5 1 d . U P A 1
H33C H 0.0478 0.4649 0.4042 0.109 Uiso 0.5 1 calc R . P A 1
H33D H 0.0926 0.5212 0.3349 0.109 Uiso 0.5 1 calc R . P A 1
C34 C 0.1503(10) 0.5703(12) 0.3978(6) 0.097(3) Uani 0.5 1 d . U P A 2
H34A H 0.1572 0.5469 0.4467 0.116 Uiso 0.5 1 calc R . P A 2
H34B H 0.0966 0.6320 0.3961 0.116 Uiso 0.5 1 calc R . P A 2
C34A C 0.1743(10) 0.5798(10) 0.4234(5) 0.087(2) Uani 0.5 1 d . U P A 1
H34C H 0.1228 0.6429 0.4285 0.105 Uiso 0.5 1 calc R . P A 1
H34D H 0.1909 0.5510 0.4702 0.105 Uiso 0.5 1 calc R . P A 1
C35 C 0.2836(13) 0.6185(13) 0.3892(7) 0.072(2) Uani 0.5 1 d . U P A 1
H35 H 0.2629 0.6555 0.3448 0.086 Uiso 0.5 1 calc R . P A 1
C35A C 0.2684(13) 0.6116(13) 0.3715(7) 0.076(3) Uani 0.5 1 d . U P A 2
H35A H 0.2584 0.6367 0.3226 0.091 Uiso 0.5 1 calc R . P A 2
C36 C 0.4316(11) 0.4804(12) 0.4382(7) 0.071(2) Uani 0.5 1 d . U P A 1
H36A H 0.3815 0.4431 0.4716 0.085 Uiso 0.5 1 calc R . P A 1
H36B H 0.4886 0.4267 0.4231 0.085 Uiso 0.5 1 calc R . P A 1
C36A C 0.3978(11) 0.4819(15) 0.4359(9) 0.078(3) Uani 0.5 1 d . U P A 2
H36C H 0.4563 0.4254 0.4292 0.094 Uiso 0.5 1 calc R . P A 2
H36D H 0.3358 0.4489 0.4628 0.094 Uiso 0.5 1 calc R . P A 2
C37 C 0.4892(8) 0.5730(8) 0.4745(6) 0.0691(19) Uani 0.5 1 d . U P A 1
H37 H 0.5268 0.5414 0.5163 0.083 Uiso 0.5 1 calc R . P A 1
C37A C 0.4487(9) 0.5836(11) 0.4772(6) 0.086(3) Uani 0.5 1 d . U P A 2
H37A H 0.4731 0.5576 0.5239 0.103 Uiso 0.5 1 calc R . P A 2
C38 C 0.3993(8) 0.6527(9) 0.5006(5) 0.083(2) Uani 0.5 1 d . U P A 1
H38A H 0.4335 0.7098 0.5302 0.099 Uiso 0.5 1 calc R . P A 1
H38B H 0.3423 0.6131 0.5281 0.099 Uiso 0.5 1 calc R . P A 1
C38A C 0.3618(10) 0.6714(10) 0.4869(6) 0.100(3) Uani 0.5 1 d . U P A 2
H38C H 0.3936 0.7339 0.5129 0.120 Uiso 0.5 1 calc R . P A 2
H38D H 0.2970 0.6423 0.5131 0.120 Uiso 0.5 1 calc R . P A 2
C39 C 0.3446(10) 0.7056(10) 0.4355(5) 0.075(2) Uani 0.5 1 d . U P A 1
H39 H 0.2875 0.7598 0.4517 0.090 Uiso 0.5 1 calc R . P A 1
C39A C 0.3241(12) 0.7090(12) 0.4125(6) 0.094(3) Uani 0.5 1 d . U P A 2
H39A H 0.2671 0.7685 0.4178 0.113 Uiso 0.5 1 calc R . P A 2
C40 C 0.4349(13) 0.7680(13) 0.3951(5) 0.072(2) Uani 0.5 1 d . U P A 1
H40A H 0.4697 0.8243 0.4252 0.086 Uiso 0.5 1 calc R . P A 1
H40B H 0.4011 0.8052 0.3547 0.086 Uiso 0.5 1 calc R . P A 1
C40A C 0.4294(15) 0.7585(14) 0.3732(6) 0.091(3) Uani 0.5 1 d . U P A 2
H40C H 0.4072 0.7773 0.3253 0.109 Uiso 0.5 1 calc R . P A 2
H40D H 0.4522 0.8271 0.3966 0.109 Uiso 0.5 1 calc R . P A 2
C41 C 0.6095(14) 0.7549(13) 0.3364(9) 0.083(3) Uani 0.5 1 d . U P A 1
H41A H 0.6399 0.8082 0.3701 0.099 Uiso 0.5 1 calc R . P A 1
H41B H 0.5739 0.7965 0.2982 0.099 Uiso 0.5 1 calc R . P A 1
C41A C 0.6212(13) 0.7351(13) 0.3279(11) 0.098(4) Uani 0.5 1 d . U P A 2
H41C H 0.5953 0.7509 0.2803 0.118 Uiso 0.5 1 calc R . P A 2
H41D H 0.6461 0.8047 0.3493 0.118 Uiso 0.5 1 calc R . P A 2
C42 C 0.7089(10) 0.6821(10) 0.3062(6) 0.0764(19) Uani 0.5 1 d . U P A 1
H42A H 0.6788 0.6268 0.2737 0.092 Uiso 0.5 1 calc R . P A 1
H42B H 0.7626 0.7290 0.2808 0.092 Uiso 0.5 1 calc R . P A 1
C42A C 0.7176(13) 0.6545(13) 0.3259(7) 0.109(4) Uani 0.5 1 d . U P A 2
H42C H 0.6982 0.5956 0.2927 0.131 Uiso 0.5 1 calc R . P A 2
H42D H 0.7841 0.6929 0.3073 0.131 Uiso 0.5 1 calc R . P A 2
C43 C 0.7683(8) 0.6250(8) 0.3670(5) 0.0745(17) Uani 0.5 1 d . U P A 1
H43A H 0.8058 0.6800 0.3966 0.089 Uiso 0.5 1 calc R . P A 1
H43B H 0.8258 0.5738 0.3492 0.089 Uiso 0.5 1 calc R . P A 1
C43A C 0.7496(11) 0.6025(11) 0.3925(6) 0.107(3) Uani 0.5 1 d . U P A 2
H43C H 0.7827 0.6584 0.4235 0.129 Uiso 0.5 1 calc R . P A 2
H43D H 0.8069 0.5456 0.3839 0.129 Uiso 0.5 1 calc R . P A 2
C44 C 0.6790(9) 0.5608(9) 0.4100(5) 0.075(2) Uani 0.5 1 d . U P A 1
H44A H 0.6492 0.4998 0.3818 0.090 Uiso 0.5 1 calc R . P A 1
H44B H 0.7150 0.5292 0.4516 0.090 Uiso 0.5 1 calc R . P A 1
C44A C 0.6474(10) 0.5501(14) 0.4283(7) 0.105(3) Uani 0.5 1 d . U P A 2
H44C H 0.6202 0.4883 0.3998 0.125 Uiso 0.5 1 calc R . P A 2
H44D H 0.6708 0.5203 0.4738 0.125 Uiso 0.5 1 calc R . P A 2
C45 C 0.5809(9) 0.6365(12) 0.4326(8) 0.062(2) Uani 0.5 1 d . U P A 1
H45 H 0.6113 0.6969 0.4621 0.075 Uiso 0.5 1 calc R . P A 1
C45A C 0.5514(11) 0.6315(15) 0.4394(9) 0.079(3) Uani 0.5 1 d . U P A 2
H45A H 0.5816 0.6906 0.4700 0.095 Uiso 0.5 1 calc R . P 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.
;
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
B1 O11 1.490(2) . ?
B1 O12 1.441(2) . ?
B1 O21 1.462(3) . ?
B1 O22 1.457(3) . ?
O10 C10 1.216(2) . ?
O11 C10 1.317(2) . ?
O12 C12 1.342(2) . ?
O20 C20 1.209(2) . ?
O21 C20 1.322(2) . ?
O22 C22 1.343(2) . ?
C10 C11 1.479(2) . ?
C11 C12 1.392(2) . ?
C11 C16 1.390(3) . ?
C12 C13 1.393(3) . ?
C13 C14 1.372(3) . ?
C14 C15 1.385(3) . ?
C15 C16 1.376(3) . ?
C20 C21 1.473(3) . ?
C21 C22 1.400(3) . ?
C21 C26 1.388(3) . ?
C22 C23 1.390(3) . ?
C23 C24 1.377(4) . ?
C24 C25 1.377(4) . ?
C25 C26 1.375(4) . ?
N1 C31 1.541(19) . ?
N1 C31A 1.475(13) . ?
N1 C35 1.521(17) . ?
N1 C35A 1.529(15) . ?
N1 C36 1.612(13) . ?
N1 C36A 1.394(16) . ?
N16 C40 1.516(16) . ?
N16 C40A 1.419(18) . ?
N16 C41 1.450(17) . ?
N16 C41A 1.513(16) . ?
N16 C45 1.466(15) . ?
N16 C45A 1.484(17) . ?
C31 C32 1.56(3) . ?
C31A C32A 1.46(3) . ?
C32 C33A 1.41(2) . ?
C32A C33 1.63(3) . ?
C33 C34 1.511(15) . ?
C33A C34A 1.527(14) . ?
C34 C35A 1.55(2) . ?
C34A C35 1.506(17) . ?
C35 C39 1.539(16) . ?
C35A C39A 1.545(18) . ?
C36 C37 1.467(17) . ?
C36A C37A 1.56(2) . ?
C37 C38 1.504(10) . ?
C37 C45 1.536(13) . ?
C37A C38A 1.474(12) . ?
C37A C45A 1.512(15) . ?
C38 C39 1.525(10) . ?
C38A C39A 1.542(12) . ?
C39 C40 1.503(17) . ?
C39A C40A 1.56(2) . ?
C41 C42 1.561(19) . ?
C41A C42A 1.49(2) . ?
C42 C43 1.508(10) . ?
C42A C43A 1.455(14) . ?
C43 C44 1.531(11) . ?
C43A C44A 1.511(13) . ?
C44 C45 1.523(13) . ?
C44A C45A 1.501(17) . ?

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
O12 B1 O11 113.01(17) . . ?
O12 B1 O21 107.31(15) . . ?
O12 B1 O22 108.82(17) . . ?
O21 B1 O11 107.09(16) . . ?
O22 B1 O11 108.26(15) . . ?
O22 B1 O21 112.42(17) . . ?
C10 O11 B1 121.97(14) . . ?
C12 O12 B1 117.74(14) . . ?
C20 O21 B1 122.06(15) . . ?
C22 O22 B1 116.62(15) . . ?
O10 C10 O11 120.41(16) . . ?
O10 C10 C11 123.39(17) . . ?
O11 C10 C11 116.17(15) . . ?
C12 C11 C10 120.10(16) . . ?
C16 C11 C10 120.39(16) . . ?
C16 C11 C12 119.50(16) . . ?
O12 C12 C11 121.76(15) . . ?
O12 C12 C13 118.86(16) . . ?
C11 C12 C13 119.36(17) . . ?
C14 C13 C12 120.20(19) . . ?
C13 C14 C15 120.81(19) . . ?
C16 C15 C14 119.22(19) . . ?
C15 C16 C11 120.9(2) . . ?
O20 C20 O21 120.62(19) . . ?
O20 C20 C21 123.07(19) . . ?
O21 C20 C21 116.28(16) . . ?
C22 C21 C20 119.75(17) . . ?
C26 C21 C20 120.90(18) . . ?
C26 C21 C22 119.26(19) . . ?
O22 C22 C21 120.63(17) . . ?
O22 C22 C23 119.39(17) . . ?
C23 C22 C21 119.97(18) . . ?
C24 C23 C22 119.4(2) . . ?
C23 C24 C25 121.0(2) . . ?
C26 C25 C24 119.9(2) . . ?
C25 C26 C21 120.4(2) . . ?
C31 N1 C36 117.0(9) . . ?
C31A N1 C35A 107.5(7) . . ?
C35 N1 C31 116.0(9) . . ?
C35 N1 C36 110.0(7) . . ?
C36A N1 C31A 108.4(8) . . ?
C36A N1 C35A 116.6(9) . . ?
C40A N16 C41A 111.2(9) . . ?
C40A N16 C45A 113.9(8) . . ?
C41 N16 C40 103.6(8) . . ?
C41 N16 C45 106.2(7) . . ?
C45 N16 C40 109.1(7) . . ?
C45A N16 C41A 118.8(8) . . ?
N1 C31 C32 108.4(12) . . ?
C32A C31A N1 117.6(11) . . ?
C33A C32 C31 112.3(12) . . ?
C31A C32A C33 107.7(15) . . ?
C34 C33 C32A 104.5(12) . . ?
C32 C33A C34A 115.1(12) . . ?
C33 C34 C35A 113.4(10) . . ?
C35 C34A C33A 111.3(9) . . ?
N1 C35 C39 113.7(10) . . ?
C34A C35 N1 109.9(10) . . ?
C34A C35 C39 110.9(10) . . ?
N1 C35A C34 112.3(11) . . ?
N1 C35A C39A 105.7(9) . . ?
C39A C35A C34 117.1(12) . . ?
C37 C36 N1 114.1(10) . . ?
N1 C36A C37A 109.2(12) . . ?
C36 C37 C38 108.1(9) . . ?
C36 C37 C45 117.0(10) . . ?
C38 C37 C45 110.2(8) . . ?
C38A C37A C36A 110.8(9) . . ?
C38A C37A C45A 109.8(11) . . ?
C45A C37A C36A 111.2(11) . . ?
C37 C38 C39 107.0(8) . . ?
C37A C38A C39A 106.9(9) . . ?
C38 C39 C35 112.0(9) . . ?
C40 C39 C35 111.9(9) . . ?
C40 C39 C38 108.8(9) . . ?
C35A C39A C40A 112.4(11) . . ?
C38A C39A C35A 111.0(10) . . ?
C38A C39A C40A 108.7(10) . . ?
C39 C40 N16 108.5(10) . . ?
N16 C40A C39A 113.8(11) . . ?
N16 C41 C42 110.7(10) . . ?
C42A C41A N16 109.0(11) . . ?
C43 C42 C41 108.5(9) . . ?
C43A C42A C41A 116.8(13) . . ?
C42 C43 C44 108.5(7) . . ?
C42A C43A C44A 111.2(10) . . ?
C45 C44 C43 111.5(8) . . ?
C45A C44A C43A 112.7(12) . . ?
N16 C45 C37 107.2(8) . . ?
N16 C45 C44 110.5(10) . . ?
C44 C45 C37 112.2(9) . . ?
N16 C45A C37A 114.2(10) . . ?
N16 C45A C44A 108.5(11) . . ?
C44A C45A C37A 114.6(12) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 N16 0.89(3) 2.20(2) 2.796(3) 124(2) .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B1 O11 C10 O10 166.94(17) . . . . ?
B1 O11 C10 C11 -15.2(2) . . . . ?
B1 O12 C12 C11 20.0(3) . . . . ?
B1 O12 C12 C13 -161.53(18) . . . . ?
B1 O21 C20 O20 -173.7(2) . . . . ?
B1 O21 C20 C21 8.3(3) . . . . ?
B1 O22 C22 C21 -23.1(2) . . . . ?
B1 O22 C22 C23 158.09(18) . . . . ?
O10 C10 C11 C12 176.14(17) . . . . ?
O10 C10 C11 C16 -2.8(3) . . . . ?
O11 B1 O12 C12 -34.2(3) . . . . ?
O11 B1 O21 C20 85.3(2) . . . . ?
O11 B1 O22 C22 -77.95(19) . . . . ?
O11 C10 C11 C12 -1.7(2) . . . . ?
O11 C10 C11 C16 179.40(17) . . . . ?
O12 B1 O11 C10 33.0(3) . . . . ?
O12 B1 O21 C20 -153.05(18) . . . . ?
O12 B1 O22 C22 158.87(14) . . . . ?
O12 C12 C13 C14 -178.18(19) . . . . ?
O20 C20 C21 C22 -166.5(2) . . . . ?
O20 C20 C21 C26 10.2(3) . . . . ?
O21 B1 O11 C10 150.94(16) . . . . ?
O21 B1 O12 C12 -152.01(17) . . . . ?
O21 B1 O22 C22 40.1(2) . . . . ?
O21 C20 C21 C22 11.4(3) . . . . ?
O21 C20 C21 C26 -171.94(19) . . . . ?
O22 B1 O11 C10 -87.6(2) . . . . ?
O22 B1 O12 C12 86.1(2) . . . . ?
O22 B1 O21 C20 -33.4(2) . . . . ?
O22 C22 C23 C24 179.8(2) . . . . ?
C10 C11 C12 O12 -0.8(3) . . . . ?
C10 C11 C12 C13 -179.28(16) . . . . ?
C10 C11 C16 C15 178.81(18) . . . . ?
C11 C12 C13 C14 0.3(3) . . . . ?
C12 C11 C16 C15 -0.1(3) . . . . ?
C12 C13 C14 C15 0.2(3) . . . . ?
C13 C14 C15 C16 -0.7(4) . . . . ?
C14 C15 C16 C11 0.6(3) . . . . ?
C16 C11 C12 O12 178.07(18) . . . . ?
C16 C11 C12 C13 -0.4(3) . . . . ?
C20 C21 C22 O22 -3.6(3) . . . . ?
C20 C21 C22 C23 175.23(18) . . . . ?
C20 C21 C26 C25 -175.9(2) . . . . ?
C21 C22 C23 C24 0.9(3) . . . . ?
C22 C21 C26 C25 0.8(4) . . . . ?
C22 C23 C24 C25 0.3(4) . . . . ?
C23 C24 C25 C26 -1.0(5) . . . . ?
C24 C25 C26 C21 0.4(5) . . . . ?
C26 C21 C22 O22 179.70(18) . . . . ?
C26 C21 C22 C23 -1.5(3) . . . . ?
N1 C31 C32 C33A 51.4(17) . . . . ?
N1 C31A C32A C33 63.0(19) . . . . ?
N1 C35 C39 C38 -51.4(13) . . . . ?
N1 C35 C39 C40 71.0(12) . . . . ?
N1 C35A C39A C38A -56.7(13) . . . . ?
N1 C35A C39A C40A 65.4(13) . . . . ?
N1 C36 C37 C38 61.1(11) . . . . ?
N1 C36 C37 C45 -63.9(12) . . . . ?
N1 C36A C37A C38A 58.5(13) . . . . ?
N1 C36A C37A C45A -63.9(13) . . . . ?
N16 C41 C42 C43 -63.3(13) . . . . ?
N16 C41A C42A C43A -46.0(18) . . . . ?
C31 N1 C35 C34A 51.4(11) . . . . ?
C31 N1 C35 C39 176.5(9) . . . . ?
C31 N1 C36 C37 177.5(10) . . . . ?
C31 C32 C33A C34A -56.6(17) . . . . ?
C31A N1 C35A C34 49.7(10) . . . . ?
C31A N1 C35A C39A 178.5(8) . . . . ?
C31A N1 C36A C37A -178.2(8) . . . . ?
C31A C32A C33 C34 -58.8(18) . . . . ?
C32 C33A C34A C35 56.5(15) . . . . ?
C32A C33 C34 C35A 58.3(15) . . . . ?
C33 C34 C35A N1 -57.0(13) . . . . ?
C33 C34 C35A C39A -179.5(10) . . . . ?
C33A C34A C35 N1 -50.4(12) . . . . ?
C33A C34A C35 C39 -177.0(10) . . . . ?
C34 C35A C39A C38A 69.2(14) . . . . ?
C34 C35A C39A C40A -168.8(11) . . . . ?
C34A C35 C39 C38 73.1(13) . . . . ?
C34A C35 C39 C40 -164.5(11) . . . . ?
C35 N1 C31 C32 -50.2(14) . . . . ?
C35 N1 C36 C37 -47.3(12) . . . . ?
C35 C39 C40 N16 -62.0(12) . . . . ?
C35A N1 C31A C32A -57.2(14) . . . . ?
C35A N1 C36A C37A -56.8(13) . . . . ?
C35A C39A C40A N16 -68.8(12) . . . . ?
C36 N1 C31 C32 82.4(14) . . . . ?
C36 N1 C35 C34A -84.3(9) . . . . ?
C36 N1 C35 C39 40.8(11) . . . . ?
C36 C37 C38 C39 -67.5(11) . . . . ?
C36 C37 C45 N16 60.9(12) . . . . ?
C36 C37 C45 C44 -60.6(14) . . . . ?
C36A N1 C31A C32A 69.6(14) . . . . ?
C36A N1 C35A C34 -72.2(12) . . . . ?
C36A N1 C35A C39A 56.6(13) . . . . ?
C36A C37A C38A C39A -60.5(14) . . . . ?
C36A C37A C45A N16 67.3(14) . . . . ?
C36A C37A C45A C44A -58.8(16) . . . . ?
C37 C38 C39 C35 63.1(12) . . . . ?
C37 C38 C39 C40 -61.1(12) . . . . ?
C37A C38A C39A C35A 62.4(14) . . . . ?
C37A C38A C39A C40A -61.8(14) . . . . ?
C38 C37 C45 N16 -63.0(12) . . . . ?
C38 C37 C45 C44 175.5(10) . . . . ?
C38 C39 C40 N16 62.3(10) . . . . ?
C38A C37A C45A N16 -55.6(15) . . . . ?
C38A C37A C45A C44A 178.3(11) . . . . ?
C38A C39A C40A N16 54.5(13) . . . . ?
C40 N16 C41 C42 -178.9(10) . . . . ?
C40 N16 C45 C37 62.6(11) . . . . ?
C40 N16 C45 C44 -174.8(9) . . . . ?
C40A N16 C41A C42A -179.0(11) . . . . ?
C40A N16 C45A C37A 46.6(15) . . . . ?
C40A N16 C45A C44A 175.8(11) . . . . ?
C41 N16 C40 C39 -176.9(9) . . . . ?
C41 N16 C45 C37 173.8(10) . . . . ?
C41 N16 C45 C44 -63.7(12) . . . . ?
C41 C42 C43 C44 54.3(12) . . . . ?
C41A N16 C40A C39A 176.4(10) . . . . ?
C41A N16 C45A C37A -179.4(11) . . . . ?
C41A N16 C45A C44A -50.3(15) . . . . ?
C41A C42A C43A C44A 52.5(18) . . . . ?
C42 C43 C44 C45 -54.0(13) . . . . ?
C42A C43A C44A C45A -55.4(17) . . . . ?
C43 C44 C45 N16 59.2(12) . . . . ?
C43 C44 C45 C37 178.8(9) . . . . ?
C43A C44A C45A N16 52.9(15) . . . . ?
C43A C44A C45A C37A -178.2(11) . . . . ?
C45 N16 C40 C39 -64.1(10) . . . . ?
C45 N16 C41 C42 66.1(13) . . . . ?
C45 C37 C38 C39 61.4(12) . . . . ?
C45A N16 C40A C39A -46.3(12) . . . . ?
C45A N16 C41A C42A 46.0(17) . . . . ?
C45A C37A C38A C39A 62.7(14) . . . . ?

_olex2_date_sample_data_collection 2017-10-11
_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 1.230
_oxdiff_exptl_absorpt_empirical_full_min 0.891
