# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_s5965l
_database_code_depnum_ccdc_archive 'CCDC 2260639'
loop_
_audit_author_name
_audit_author_address
'George Whitehead'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2023-05-04 deposited with the CCDC.	2023-09-12 downloaded from the CCDC.
;
_audit_creation_date             2021-11-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H25 B N2'
_chemical_formula_sum            'C18 H25 B N2'
_chemical_formula_weight         280.21
_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'

_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.52937(8)
_cell_length_b                   12.24923(11)
_cell_length_c                   13.53962(11)
_cell_angle_alpha                90
_cell_angle_beta                 93.9457(7)
_cell_angle_gamma                90
_cell_volume                     1576.70(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13045
_cell_measurement_temperature    99.9(4)
_cell_measurement_theta_max      75.9600
_cell_measurement_theta_min      4.6230
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.917
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.047
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19524
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.183
_diffrn_reflns_theta_min         4.651
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     46.00  84.00   1.00    1.00    --   46.08  28.00  72.00   38
  2  ω     88.00 169.00   1.00    1.00    --  108.20  28.00  72.00   81
  3  ω     40.00  65.00   1.00    1.00    --  108.20  28.00  72.00   25
  4  ω     19.00  44.00   1.00    1.00    --   43.52  28.00  72.00   25
  5  ω    -41.00  32.00   1.00    1.00    --   46.08  20.00-180.00   73
  6  ω    -40.00  69.00   1.00    1.00    --   46.08  40.00-150.00  109
  7  ω     85.00 111.00   1.00    1.00    --   46.08  40.00-150.00   26
  8  ω      9.00 134.00   1.00    1.00    --   46.08  20.00 -90.00  125
  9  ω    -42.00 131.00   1.00    1.00    --   46.08  60.00-120.00  173
 10  ω    -40.00 -15.00   1.00    1.00    --   46.08  60.00 150.00   25
 11  ω     22.00  48.00   1.00    1.00    --  108.20  50.00 120.00   26
 12  ω    152.00 179.00   1.00    1.00    --  108.20  40.00-150.00   27
 13  ω     19.00  45.00   1.00    1.00    --  108.20  50.00-180.00   26
 14  ω     20.00  45.00   1.00    1.00    --  108.20  40.00 120.00   25
 15  ω     20.00  45.00   1.00    1.00    --  108.20  30.00 150.00   25
 16  ω     20.00  45.00   1.00    1.00    --  108.20  50.00 150.00   25
 17  ω    130.00 188.00   1.00    1.00    --  108.20  50.00 150.00   58
 18  ω     99.00 125.00   1.00    1.00    --  108.20  40.00-150.00   26
 19  ω     19.00  46.00   1.00    1.00    --  108.20  40.00-150.00   27
 20  ω     68.00 197.00   1.00    1.00    --  108.20  20.00-120.00  129
 21  ω     21.00  55.00   1.00    1.00    --  108.20  41.00 165.86   34
 22  ω     19.00  45.00   1.00    1.00    --  108.20  56.00-159.94   26
 23  ω     20.00  47.00   1.00    1.00    --  108.20  40.00 150.00   27
 24  ω     19.00  91.00   1.00    1.00    --  108.20  42.00-128.35   72
 25  ω    108.00 198.00   1.00    1.00    --  108.20  42.00-128.35   90
 26  ω     75.00 198.00   1.00    1.00    --  108.20  40.00  90.00  123
 27  ω    173.00 198.00   1.00    1.00    --  108.20  50.00 120.00   25
 28  ω     19.00 162.00   1.00    1.00    --  108.20  50.00-120.00  143
 29  ω     20.00  87.00   1.00    1.00    --  108.20  40.00-180.00   67
 30  ω     20.00  45.00   1.00    1.00    --  108.20  50.00-150.00   25
 31  ω     25.00  81.00   1.00    1.00    --  108.20  30.00-150.00   56
 32  ω     19.00  88.00   1.00    1.00    --  108.20  30.00 120.00   69
 33  ω     51.00  76.00   1.00    1.00    --  108.20  20.00 150.00   25
 34  ω     82.00 109.00   1.00    1.00    --  108.20  50.00 120.00   27
 35  ω    111.00 136.00   1.00    1.00    --  108.20  50.00-180.00   25
 36  ω    172.00 198.00   1.00    1.00    --  108.20  28.00  72.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1418207000
_diffrn_orient_matrix_UB_12      -0.0561352000
_diffrn_orient_matrix_UB_13      -0.0282409000
_diffrn_orient_matrix_UB_21      -0.0446264000
_diffrn_orient_matrix_UB_22      0.0176384000
_diffrn_orient_matrix_UB_23      0.1060408000
_diffrn_orient_matrix_UB_31      -0.0646333000
_diffrn_orient_matrix_UB_32      0.1111230000
_diffrn_orient_matrix_UB_33      -0.0309979000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3014
_reflns_number_total             3244
_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 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.183
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.074
_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)+(0.0521P)²+0.3850P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.0992
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_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
N1 N 0.63243(9) 0.74439(7) 0.69208(6) 0.02322(19) Uani 1 1 d . . . . .
N2 N 0.73119(8) 0.64034(7) 0.55152(6) 0.02228(19) Uani 1 1 d . . . . .
C11 C 0.77507(11) 0.85862(8) 0.56527(7) 0.0233(2) Uani 1 1 d . . . . .
C10 C 0.77845(11) 0.53971(8) 0.57648(7) 0.0247(2) Uani 1 1 d . . . . .
C1 C 0.61862(11) 0.66274(8) 0.76268(7) 0.0242(2) Uani 1 1 d . . . . .
C5 C 0.50972(10) 0.80347(8) 0.66897(8) 0.0253(2) Uani 1 1 d . . . . .
C15 C 0.91099(10) 0.73084(8) 0.68985(7) 0.0235(2) Uani 1 1 d . . . . .
C2 C 0.50437(11) 0.64603(9) 0.81313(8) 0.0269(2) Uani 1 1 d . . . . .
C6 C 0.64944(11) 0.65182(9) 0.46710(7) 0.0254(2) Uani 1 1 d . . . . .
C7 C 0.61413(11) 0.56463(9) 0.40519(8) 0.0284(2) Uani 1 1 d . . . . .
C9 C 0.74670(11) 0.44938(9) 0.51820(8) 0.0281(2) Uani 1 1 d . . . . .
C14 C 1.02941(11) 0.71994(9) 0.61801(8) 0.0269(2) Uani 1 1 d . . . . .
C8 C 0.66321(11) 0.46167(9) 0.43067(8) 0.0294(2) Uani 1 1 d . . . . .
C18 C 0.79674(11) 0.95465(8) 0.63900(8) 0.0261(2) Uani 1 1 d . . . . .
C17 C 0.92072(11) 0.94183(9) 0.71691(8) 0.0279(2) Uani 1 1 d . . . . .
C12 C 0.89496(11) 0.84920(8) 0.49453(8) 0.0270(2) Uani 1 1 d . . . . .
C4 C 0.39140(11) 0.79524(9) 0.71650(8) 0.0288(2) Uani 1 1 d . . . . .
C13 C 1.03818(11) 0.81357(9) 0.54302(8) 0.0287(2) Uani 1 1 d . . . . .
C16 C 0.93254(11) 0.82732(9) 0.76294(8) 0.0279(2) Uani 1 1 d . . . . .
C3 C 0.37676(11) 0.71845(10) 0.80191(9) 0.0319(2) Uani 1 1 d . . . . .
B1 B 0.76035(12) 0.74692(9) 0.62805(8) 0.0219(2) Uani 1 1 d . . . . .
H11 H 0.6882(13) 0.8782(10) 0.5225(9) 0.025(3) Uiso 1 1 d . . . . .
H18A H 0.7077(14) 0.9652(10) 0.6751(9) 0.029(3) Uiso 1 1 d . . . . .
H10 H 0.8364(13) 0.5331(9) 0.6372(9) 0.023(3) Uiso 1 1 d . . . . .
H13A H 1.0872(13) 0.8778(11) 0.5761(9) 0.030(3) Uiso 1 1 d . . . . .
H12A H 0.9049(14) 0.9215(11) 0.4604(10) 0.033(3) Uiso 1 1 d . . . . .
H15 H 0.9162(12) 0.6629(10) 0.7322(8) 0.021(3) Uiso 1 1 d . . . . .
H6 H 0.6170(13) 0.7254(11) 0.4521(9) 0.026(3) Uiso 1 1 d . . . . .
H14A H 1.0144(13) 0.6480(10) 0.5813(9) 0.026(3) Uiso 1 1 d . . . . .
H14B H 1.1212(14) 0.7114(11) 0.6564(9) 0.031(3) Uiso 1 1 d . . . . .
H16A H 1.0235(14) 0.8205(11) 0.8001(9) 0.031(3) Uiso 1 1 d . . . . .
H18B H 0.8085(13) 1.0249(11) 0.6017(10) 0.032(3) Uiso 1 1 d . . . . .
H5 H 0.5122(13) 0.8567(10) 0.6138(10) 0.031(3) Uiso 1 1 d . . . . .
H12B H 0.8636(13) 0.7949(10) 0.4414(9) 0.027(3) Uiso 1 1 d . . . . .
H16B H 0.8595(13) 0.8195(10) 0.8142(9) 0.029(3) Uiso 1 1 d . . . . .
H4 H 0.3135(15) 0.8434(11) 0.6941(10) 0.037(3) Uiso 1 1 d . . . . .
H17A H 1.0114(14) 0.9607(10) 0.6885(9) 0.030(3) Uiso 1 1 d . . . . .
H3A H 0.2892(16) 0.6736(12) 0.7893(11) 0.044(4) Uiso 1 1 d . . . . .
H1 H 0.7008(14) 0.6142(11) 0.7735(9) 0.030(3) Uiso 1 1 d . . . . .
H17B H 0.9099(14) 0.9968(11) 0.7710(10) 0.033(3) Uiso 1 1 d . . . . .
H8 H 0.6402(14) 0.4004(12) 0.3889(10) 0.034(3) Uiso 1 1 d . . . . .
H2 H 0.5066(13) 0.5837(11) 0.8607(10) 0.032(3) Uiso 1 1 d . . . . .
H9 H 0.7840(13) 0.3796(11) 0.5405(9) 0.030(3) Uiso 1 1 d . . . . .
H7 H 0.5580(14) 0.5779(11) 0.3463(10) 0.032(3) Uiso 1 1 d . . . . .
H13B H 1.0999(14) 0.7908(11) 0.4906(10) 0.033(3) Uiso 1 1 d . . . . .
H3B H 0.3660(15) 0.7612(12) 0.8650(11) 0.046(4) 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
N1 C1 1.3960(13) . ?
N1 C5 1.3923(13) . ?
N1 B1 1.5440(13) . ?
N2 C10 1.3475(13) . ?
N2 C6 1.3456(13) . ?
N2 B1 1.6779(13) . ?
C11 C18 1.5474(13) . ?
C11 C12 1.5448(14) . ?
C11 B1 1.6220(14) . ?
C11 H11 1.006(12) . ?
C10 C9 1.3805(15) . ?
C10 H10 0.961(13) . ?
C1 C2 1.3402(14) . ?
C1 H1 0.986(13) . ?
C5 C4 1.3399(15) . ?
C5 H5 0.993(13) . ?
C15 C14 1.5455(14) . ?
C15 C16 1.5460(14) . ?
C15 B1 1.6231(14) . ?
C15 H15 1.010(12) . ?
C2 C3 1.5044(16) . ?
C2 H2 0.998(13) . ?
C6 C7 1.3847(14) . ?
C6 H6 0.969(13) . ?
C7 C8 1.3806(16) . ?
C7 H7 0.944(14) . ?
C9 C8 1.3894(16) . ?
C9 H9 0.967(14) . ?
C14 C13 1.5377(14) . ?
C14 H14A 1.017(12) . ?
C14 H14B 0.992(13) . ?
C8 H8 0.957(14) . ?
C18 C17 1.5368(15) . ?
C18 H18A 1.016(13) . ?
C18 H18B 1.008(14) . ?
C17 C16 1.5358(15) . ?
C17 H17A 0.997(13) . ?
C17 H17B 1.006(14) . ?
C12 C13 1.5365(15) . ?
C12 H12A 1.006(14) . ?
C12 H12B 1.010(13) . ?
C4 C3 1.5046(16) . ?
C4 H4 0.980(14) . ?
C13 H13A 1.004(13) . ?
C13 H13B 0.993(13) . ?
C16 H16A 0.976(13) . ?
C16 H16B 1.021(13) . ?
C3 H3A 1.004(15) . ?
C3 H3B 1.013(15) . ?

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
C1 N1 B1 120.94(8) . . ?
C5 N1 C1 114.14(8) . . ?
C5 N1 B1 123.14(8) . . ?
C10 N2 B1 121.24(8) . . ?
C6 N2 C10 118.20(9) . . ?
C6 N2 B1 120.32(8) . . ?
C18 C11 B1 108.40(8) . . ?
C18 C11 H11 104.9(7) . . ?
C12 C11 C18 112.66(8) . . ?
C12 C11 B1 110.87(8) . . ?
C12 C11 H11 106.0(7) . . ?
B1 C11 H11 113.9(7) . . ?
N2 C10 C9 122.25(9) . . ?
N2 C10 H10 117.0(7) . . ?
C9 C10 H10 120.8(7) . . ?
N1 C1 H1 115.0(7) . . ?
C2 C1 N1 125.21(9) . . ?
C2 C1 H1 119.8(7) . . ?
N1 C5 H5 116.6(8) . . ?
C4 C5 N1 125.06(10) . . ?
C4 C5 H5 118.3(7) . . ?
C14 C15 C16 113.47(8) . . ?
C14 C15 B1 110.14(8) . . ?
C14 C15 H15 106.1(7) . . ?
C16 C15 B1 108.12(8) . . ?
C16 C15 H15 105.5(7) . . ?
B1 C15 H15 113.6(7) . . ?
C1 C2 C3 122.54(10) . . ?
C1 C2 H2 117.6(8) . . ?
C3 C2 H2 119.8(8) . . ?
N2 C6 C7 122.41(10) . . ?
N2 C6 H6 115.6(7) . . ?
C7 C6 H6 122.0(7) . . ?
C6 C7 H7 118.6(8) . . ?
C8 C7 C6 119.29(10) . . ?
C8 C7 H7 122.1(8) . . ?
C10 C9 C8 119.39(10) . . ?
C10 C9 H9 118.0(8) . . ?
C8 C9 H9 122.6(8) . . ?
C15 C14 H14A 107.4(7) . . ?
C15 C14 H14B 109.6(7) . . ?
C13 C14 C15 115.23(8) . . ?
C13 C14 H14A 109.6(7) . . ?
C13 C14 H14B 109.8(8) . . ?
H14A C14 H14B 104.8(10) . . ?
C7 C8 C9 118.45(10) . . ?
C7 C8 H8 120.6(8) . . ?
C9 C8 H8 120.9(8) . . ?
C11 C18 H18A 109.2(7) . . ?
C11 C18 H18B 109.9(7) . . ?
C17 C18 C11 115.30(8) . . ?
C17 C18 H18A 108.1(7) . . ?
C17 C18 H18B 108.9(7) . . ?
H18A C18 H18B 104.9(10) . . ?
C18 C17 H17A 110.9(7) . . ?
C18 C17 H17B 108.6(8) . . ?
C16 C17 C18 113.78(8) . . ?
C16 C17 H17A 109.1(7) . . ?
C16 C17 H17B 108.9(8) . . ?
H17A C17 H17B 105.1(10) . . ?
C11 C12 H12A 108.4(8) . . ?
C11 C12 H12B 107.2(7) . . ?
C13 C12 C11 115.43(8) . . ?
C13 C12 H12A 109.7(8) . . ?
C13 C12 H12B 109.1(7) . . ?
H12A C12 H12B 106.5(10) . . ?
C5 C4 C3 122.80(10) . . ?
C5 C4 H4 116.8(8) . . ?
C3 C4 H4 120.4(8) . . ?
C14 C13 H13A 109.6(7) . . ?
C14 C13 H13B 109.0(8) . . ?
C12 C13 C14 114.01(8) . . ?
C12 C13 H13A 109.9(7) . . ?
C12 C13 H13B 109.0(8) . . ?
H13A C13 H13B 105.0(10) . . ?
C15 C16 H16A 109.8(8) . . ?
C15 C16 H16B 107.3(7) . . ?
C17 C16 C15 115.82(8) . . ?
C17 C16 H16A 109.0(8) . . ?
C17 C16 H16B 109.1(7) . . ?
H16A C16 H16B 105.4(10) . . ?
C2 C3 C4 109.22(9) . . ?
C2 C3 H3A 110.5(9) . . ?
C2 C3 H3B 110.3(8) . . ?
C4 C3 H3A 109.3(8) . . ?
C4 C3 H3B 110.2(9) . . ?
H3A C3 H3B 107.2(12) . . ?
N1 B1 N2 103.15(7) . . ?
N1 B1 C11 114.29(8) . . ?
N1 B1 C15 114.37(8) . . ?
C11 B1 N2 110.45(7) . . ?
C11 B1 C15 105.50(8) . . ?
C15 B1 N2 109.08(8) . . ?

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 C1 C2 C3 -2.64(16) . . . . ?
N1 C5 C4 C3 -0.59(17) . . . . ?
N2 C10 C9 C8 -0.02(16) . . . . ?
N2 C6 C7 C8 0.47(16) . . . . ?
C11 C18 C17 C16 -43.32(12) . . . . ?
C11 C12 C13 C14 42.89(12) . . . . ?
C10 N2 C6 C7 -0.77(14) . . . . ?
C10 N2 B1 N1 -89.04(10) . . . . ?
C10 N2 B1 C11 148.42(9) . . . . ?
C10 N2 B1 C15 32.91(11) . . . . ?
C10 C9 C8 C7 -0.28(15) . . . . ?
C1 N1 C5 C4 7.94(14) . . . . ?
C1 N1 B1 N2 71.07(10) . . . . ?
C1 N1 B1 C11 -168.99(8) . . . . ?
C1 N1 B1 C15 -47.24(12) . . . . ?
C1 C2 C3 C4 9.22(14) . . . . ?
C5 N1 C1 C2 -6.31(14) . . . . ?
C5 N1 B1 N2 -92.85(10) . . . . ?
C5 N1 B1 C11 27.09(13) . . . . ?
C5 N1 B1 C15 148.84(9) . . . . ?
C5 C4 C3 C2 -7.72(15) . . . . ?
C15 C14 C13 C12 -43.97(12) . . . . ?
C6 N2 C10 C9 0.54(14) . . . . ?
C6 N2 B1 N1 85.29(10) . . . . ?
C6 N2 B1 C11 -37.25(11) . . . . ?
C6 N2 B1 C15 -152.77(9) . . . . ?
C6 C7 C8 C9 0.07(15) . . . . ?
C14 C15 C16 C17 67.67(11) . . . . ?
C14 C15 B1 N1 172.81(8) . . . . ?
C14 C15 B1 N2 57.91(10) . . . . ?
C14 C15 B1 C11 -60.74(10) . . . . ?
C18 C11 C12 C13 68.88(11) . . . . ?
C18 C11 B1 N1 62.35(10) . . . . ?
C18 C11 B1 N2 178.11(7) . . . . ?
C18 C11 B1 C15 -64.15(10) . . . . ?
C18 C17 C16 C15 43.36(13) . . . . ?
C12 C11 C18 C17 -67.95(11) . . . . ?
C12 C11 B1 N1 -173.50(8) . . . . ?
C12 C11 B1 N2 -57.74(10) . . . . ?
C12 C11 B1 C15 60.00(10) . . . . ?
C16 C15 C14 C13 -66.70(11) . . . . ?
C16 C15 B1 N1 -62.69(10) . . . . ?
C16 C15 B1 N2 -177.59(7) . . . . ?
C16 C15 B1 C11 63.76(10) . . . . ?
B1 N1 C1 C2 -171.58(9) . . . . ?
B1 N1 C5 C4 172.85(10) . . . . ?
B1 N2 C10 C9 174.98(9) . . . . ?
B1 N2 C6 C7 -175.26(9) . . . . ?
B1 C11 C18 C17 55.12(11) . . . . ?
B1 C11 C12 C13 -52.80(11) . . . . ?
B1 C15 C14 C13 54.65(11) . . . . ?
B1 C15 C16 C17 -54.81(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 1.620
_oxdiff_exptl_absorpt_empirical_full_min 0.740
####################################################################### 
# 
# 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_s5707r
_database_code_depnum_ccdc_archive 'CCDC 2260640'
loop_
_audit_author_name
_audit_author_address
'George Whitehead'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2023-05-04 deposited with the CCDC.	2023-09-12 downloaded from the CCDC.
;
_audit_creation_date             2023-05-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H40 Na O8, C18 H26 B N2'
_chemical_formula_sum            'C38 H66 B N2 Na O8'
_chemical_formula_weight         712.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.9715(4)
_cell_length_b                   12.8581(3)
_cell_length_c                   21.3987(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.047(3)
_cell_angle_gamma                90
_cell_volume                     3978.10(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3469
_cell_measurement_temperature    100.03(13)
_cell_measurement_theta_max      73.2900
_cell_measurement_theta_min      3.0350
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.889
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1552
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 1 0.0104
1 0 -1 0.0054
-1 -1 -2 0.0540
1 1 2 0.0410
0 1 -2 0.0763
0 -1 2 0.0683
0 -8 5 0.0763
0 8 -5 0.0763

_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.016
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0000 0.0000 1.0000 0.0684 0.0858 0.0273
1.0000 -0.0000 -1.0000 -0.0684 -0.0858 -0.0273
-1.0000 -1.0000 -2.0000 -0.1624 0.1159 0.1277
1.0000 1.0000 2.0000 0.1624 -0.1159 -0.1277
0.0000 1.0000 -2.0000 -0.1292 0.0618 -0.1269
-0.0000 -1.0000 2.0000 0.1292 -0.0618 0.1269
-0.0000 -8.0000 5.0000 0.2413 -0.2921 0.9570
0.0000 8.0000 -5.0000 -0.2413 0.2921 -0.9570

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            18533
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.000
_diffrn_reflns_theta_min         3.057
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00   6.00   1.00    2.00    --    5.00 -18.00 -25.00   25
  2  ω   -133.00-104.00   1.00    2.00    --  -45.40 -18.00 -25.00   29
  3  ω    -89.00  38.00   1.00    2.00    --  -45.40  18.00 143.00  127
  4  ω    -94.00 -25.00   1.00    4.00    -- -107.20  18.00 143.00   69
  5  ω   -197.00-105.00   1.00    4.00    -- -107.20 -18.00 -25.00   92
  6  ω    -68.00   8.00   1.00    2.00    --  -45.40  57.00-150.00   76
  7  ω   -133.00 -18.00   1.00    4.00    -- -107.20  76.00 -30.00  115
  8  ω   -147.00 -36.00   1.00    4.00    -- -107.20  38.00 -30.00  111
  9  ω   -122.00 -27.00   1.00    4.00    -- -107.20  57.00 -30.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0035647000
_diffrn_orient_matrix_UB_12      0.0148437000
_diffrn_orient_matrix_UB_13      0.0720070000
_diffrn_orient_matrix_UB_21      -0.1041568000
_diffrn_orient_matrix_UB_22      0.0250169000
_diffrn_orient_matrix_UB_23      -0.0184012000
_diffrn_orient_matrix_UB_31      -0.0220131000
_diffrn_orient_matrix_UB_32      -0.1163193000
_diffrn_orient_matrix_UB_33      0.0052979000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5455
_reflns_number_total             7823
_reflns_odcompleteness_completeness 98.51
_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 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.00045(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         7823
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0443
_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)+(0.0439P)²+0.7860P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1115
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_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
Na1 Na 0.27591(5) 0.72939(6) 0.40929(3) 0.03658(19) Uani 1 1 d . . . . .
O2 O 0.21015(9) 0.83648(10) 0.49484(6) 0.0331(3) Uani 1 1 d . . . . .
O1 O 0.32203(9) 0.93324(10) 0.42675(6) 0.0351(3) Uani 1 1 d . . . . .
O6 O 0.41943(9) 0.82079(10) 0.35741(6) 0.0341(3) Uani 1 1 d . . . . .
O5 O 0.34886(9) 0.61618(10) 0.32871(6) 0.0332(3) Uani 1 1 d . . . . .
O4 O 0.23025(9) 0.52223(10) 0.39251(6) 0.0338(3) Uani 1 1 d . . . . .
O3 O 0.13269(9) 0.64517(10) 0.45395(6) 0.0337(3) Uani 1 1 d . . . . .
O7 O 0.16475(10) 0.79467(11) 0.32198(6) 0.0399(3) Uani 1 1 d . . . . .
O8 O 0.40056(10) 0.66712(11) 0.48951(6) 0.0410(3) Uani 1 1 d . . . . .
C20 C 0.22039(15) 0.94699(15) 0.49452(10) 0.0347(4) Uani 1 1 d . . . . .
C19 C 0.31511(15) 0.97155(17) 0.48824(10) 0.0378(5) Uani 1 1 d . . . . .
C30 C 0.39684(16) 0.97804(17) 0.40739(11) 0.0398(5) Uani 1 1 d . . . . .
C29 C 0.40132(16) 0.92794(16) 0.34498(10) 0.0383(5) Uani 1 1 d . . . . .
C28 C 0.42359(15) 0.76483(16) 0.30103(9) 0.0352(4) Uani 1 1 d . . . . .
C27 C 0.43357(14) 0.65208(17) 0.31806(10) 0.0362(4) Uani 1 1 d . . . . .
C26 C 0.35159(16) 0.50723(16) 0.34124(10) 0.0382(5) Uani 1 1 d . . . . .
C25 C 0.25694(16) 0.47127(16) 0.34081(10) 0.0377(5) Uani 1 1 d . . . . .
C24 C 0.14032(14) 0.49133(17) 0.39569(10) 0.0371(5) Uani 1 1 d . . . . .
C23 C 0.12420(15) 0.53536(16) 0.45648(10) 0.0345(4) Uani 1 1 d . . . . .
C22 C 0.11661(15) 0.69465(16) 0.50928(10) 0.0362(4) Uani 1 1 d . . . . .
C21 C 0.11982(14) 0.80968(16) 0.49942(10) 0.0368(4) Uani 1 1 d . . . . .
C34 C 0.10980(18) 0.72637(19) 0.27482(11) 0.0462(5) Uani 1 1 d . . . . .
C33 C 0.06758(19) 0.7969(2) 0.21831(11) 0.0538(6) Uani 1 1 d . . . . .
C32 C 0.04862(17) 0.8954(2) 0.25170(11) 0.0463(5) Uani 1 1 d . . . . .
C31 C 0.11389(19) 0.8893(2) 0.31831(12) 0.0492(6) Uani 1 1 d . . . . .
C35 C 0.38398(17) 0.6039(2) 0.54045(10) 0.0461(6) Uani 1 1 d . . . . .
C36 C 0.41770(18) 0.6687(2) 0.60119(12) 0.0478(6) Uani 1 1 d . . . . .
C37 C 0.49241(16) 0.73791(18) 0.58639(10) 0.0402(5) Uani 1 1 d . . . . .
C38 C 0.48898(15) 0.71286(19) 0.51618(10) 0.0403(5) Uani 1 1 d . . . . .
N1 N 0.24020(11) 0.37893(12) 0.14984(7) 0.0285(3) Uani 1 1 d . . . . .
N2 N 0.20905(10) 0.25520(12) 0.05335(7) 0.0291(3) Uani 1 1 d . . . . .
C5 C 0.14589(13) 0.20655(15) 0.15479(8) 0.0289(4) Uani 1 1 d . . . . .
C6 C 0.13401(14) 0.09326(16) 0.13125(9) 0.0345(4) Uani 1 1 d . . . . .
C7 C 0.22047(15) 0.02568(16) 0.15358(10) 0.0373(5) Uani 1 1 d . . . . .
C8 C 0.30892(15) 0.07838(16) 0.14591(9) 0.0337(4) Uani 1 1 d . . . . .
C1 C 0.32045(13) 0.19372(15) 0.16516(8) 0.0285(4) Uani 1 1 d . . . . .
C13 C 0.16576(14) 0.44200(15) 0.15055(8) 0.0310(4) Uani 1 1 d . . . . .
C12 C 0.16781(15) 0.54607(16) 0.15700(9) 0.0365(4) Uani 1 1 d . . . . .
C11 C 0.25475(16) 0.60829(17) 0.16433(10) 0.0421(5) Uani 1 1 d . . . . .
C10 C 0.33227(15) 0.53615(17) 0.16030(9) 0.0371(5) Uani 1 1 d . . . . .
C9 C 0.32142(14) 0.43273(15) 0.15333(8) 0.0311(4) Uani 1 1 d . . . . .
C14 C 0.12463(13) 0.28775(16) 0.01466(9) 0.0328(4) Uani 1 1 d . . . . .
C15 C 0.10485(14) 0.30749(17) -0.04875(9) 0.0348(4) Uani 1 1 d . . . . .
C16 C 0.17579(14) 0.30040(16) -0.08705(9) 0.0317(4) Uani 1 1 d . . . . .
C17 C 0.26371(14) 0.25855(15) -0.04372(9) 0.0318(4) Uani 1 1 d . . . . .
C18 C 0.27593(13) 0.24195(15) 0.02013(8) 0.0297(4) Uani 1 1 d . . . . .
C2 C 0.34212(13) 0.20945(16) 0.23894(8) 0.0303(4) Uani 1 1 d . . . . .
C3 C 0.26226(14) 0.18005(16) 0.26851(9) 0.0313(4) Uani 1 1 d . . . . .
C4 C 0.16627(14) 0.21677(16) 0.22930(9) 0.0311(4) Uani 1 1 d . . . . .
B1 B 0.22897(15) 0.26047(17) 0.12957(9) 0.0281(4) Uani 1 1 d . . . . .
H2A H 0.3991(13) 0.1667(14) 0.2612(9) 0.026(5) Uiso 1 1 d . . . . .
H4A H 0.1199(13) 0.1771(14) 0.2466(9) 0.025(5) Uiso 1 1 d . . . . .
H13 H 0.1073(13) 0.4056(14) 0.1449(9) 0.023(5) Uiso 1 1 d . . . . .
H5 H 0.0827(14) 0.2417(15) 0.1376(9) 0.030(5) Uiso 1 1 d . . . . .
H24A H 0.0926(14) 0.5186(15) 0.3561(10) 0.033(5) Uiso 1 1 d . . . . .
H4B H 0.1602(13) 0.2930(15) 0.2386(9) 0.023(5) Uiso 1 1 d . . . . .
H1 H 0.3785(14) 0.2188(15) 0.1523(9) 0.031(5) Uiso 1 1 d . . . . .
H25A H 0.2096(15) 0.4914(16) 0.2980(11) 0.038(6) Uiso 1 1 d . . . . .
H16A H 0.1529(14) 0.2569(15) -0.1272(10) 0.032(5) Uiso 1 1 d . . . . .
H8A H 0.3631(14) 0.0366(16) 0.1704(10) 0.035(5) Uiso 1 1 d . . . . .
H21A H 0.0713(15) 0.8295(16) 0.4581(10) 0.035(5) Uiso 1 1 d . . . . .
H22A H 0.0554(15) 0.6735(15) 0.5145(10) 0.033(5) Uiso 1 1 d . . . . .
H22B H 0.1681(15) 0.6730(16) 0.5497(11) 0.039(6) Uiso 1 1 d . . . . .
H21B H 0.1056(15) 0.8451(16) 0.5379(11) 0.039(6) Uiso 1 1 d . . . . .
H18 H 0.3381(14) 0.2160(15) 0.0455(9) 0.027(5) Uiso 1 1 d . . . . .
H26A H 0.3958(15) 0.4939(17) 0.3825(11) 0.043(6) Uiso 1 1 d . . . . .
H28A H 0.3642(16) 0.7777(17) 0.2656(11) 0.045(6) Uiso 1 1 d . . . . .
H8B H 0.3088(13) 0.0719(15) 0.0999(10) 0.033(5) Uiso 1 1 d . . . . .
H2B H 0.3594(14) 0.2861(16) 0.2491(9) 0.031(5) Uiso 1 1 d . . . . .
H23A H 0.1713(14) 0.5064(15) 0.4959(10) 0.034(5) Uiso 1 1 d . . . . .
H12 H 0.1113(15) 0.5818(16) 0.1565(10) 0.037(6) Uiso 1 1 d . . . . .
H6A H 0.0818(15) 0.0607(16) 0.1430(10) 0.038(6) Uiso 1 1 d . . . . .
H14 H 0.0759(15) 0.2963(16) 0.0361(10) 0.037(6) Uiso 1 1 d . . . . .
H38A H 0.4945(16) 0.7734(19) 0.4906(12) 0.049(7) Uiso 1 1 d . . . . .
H23B H 0.0600(15) 0.5151(16) 0.4587(10) 0.040(6) Uiso 1 1 d . . . . .
H9 H 0.3741(15) 0.3892(16) 0.1493(10) 0.037(6) Uiso 1 1 d . . . . .
H27A H 0.4862(16) 0.6409(17) 0.3581(11) 0.043(6) Uiso 1 1 d . . . . .
H10 H 0.3932(15) 0.5650(16) 0.1619(10) 0.037(6) Uiso 1 1 d . . . . .
H28B H 0.4772(15) 0.7892(15) 0.2868(10) 0.032(5) Uiso 1 1 d . . . . .
H15 H 0.0437(15) 0.3300(16) -0.0714(10) 0.037(6) Uiso 1 1 d . . . . .
H37A H 0.5535(19) 0.7225(19) 0.6138(12) 0.057(7) Uiso 1 1 d . . . . .
H3A H 0.2624(14) 0.1013(17) 0.2752(10) 0.036(5) Uiso 1 1 d . . . . .
H29A H 0.3390(15) 0.9347(16) 0.3104(10) 0.040(6) Uiso 1 1 d . . . . .
H26B H 0.3748(15) 0.4698(17) 0.3051(11) 0.042(6) Uiso 1 1 d . . . . .
H6B H 0.1160(14) 0.0945(16) 0.0835(11) 0.040(6) Uiso 1 1 d . . . . .
H30A H 0.4562(15) 0.9657(16) 0.4413(10) 0.036(5) Uiso 1 1 d . . . . .
H7A H 0.2256(14) 0.0039(16) 0.1989(11) 0.038(6) Uiso 1 1 d . . . . .
H16B H 0.1855(15) 0.3703(18) -0.1061(11) 0.043(6) Uiso 1 1 d . . . . .
H7B H 0.2100(14) -0.0402(16) 0.1288(10) 0.035(5) Uiso 1 1 d . . . . .
H20A H 0.2113(13) 0.9766(15) 0.5360(10) 0.032(5) Uiso 1 1 d . . . . .
H19A H 0.3664(15) 0.9368(17) 0.5253(11) 0.043(6) Uiso 1 1 d . . . . .
H17 H 0.3148(16) 0.2434(16) -0.0610(11) 0.042(6) Uiso 1 1 d . . . . .
H19B H 0.3246(15) 1.0487(18) 0.4909(10) 0.043(6) Uiso 1 1 d . . . . .
H30B H 0.3884(16) 1.0568(19) 0.4001(11) 0.051(7) Uiso 1 1 d . . . . .
H25B H 0.2575(15) 0.3953(18) 0.3477(10) 0.042(6) Uiso 1 1 d . . . . .
H35A H 0.4232(17) 0.538(2) 0.5423(11) 0.052(7) Uiso 1 1 d . . . . .
H3B H 0.2747(15) 0.2109(16) 0.3115(11) 0.038(6) Uiso 1 1 d . . . . .
H38B H 0.5387(17) 0.6572(18) 0.5139(11) 0.048(6) Uiso 1 1 d . . . . .
H29B H 0.4517(16) 0.9599(18) 0.3294(11) 0.047(6) Uiso 1 1 d . . . . .
H27B H 0.4491(16) 0.6106(18) 0.2816(12) 0.053(7) Uiso 1 1 d . . . . .
H24B H 0.1366(15) 0.4108(19) 0.3960(11) 0.047(6) Uiso 1 1 d . . . . .
H32A H -0.0137(18) 0.8978(18) 0.2548(11) 0.052(7) Uiso 1 1 d . . . . .
H37B H 0.4789(18) 0.815(2) 0.5915(12) 0.061(7) Uiso 1 1 d . . . . .
H20B H 0.1712(15) 0.9762(16) 0.4561(11) 0.039(6) Uiso 1 1 d . . . . .
H33A H 0.0108(19) 0.765(2) 0.1891(13) 0.067(8) Uiso 1 1 d . . . . .
H34A H 0.1521(18) 0.674(2) 0.2656(12) 0.057(7) Uiso 1 1 d . . . . .
H11A H 0.2452(16) 0.6643(19) 0.1315(12) 0.050(7) Uiso 1 1 d . . . . .
H36A H 0.4455(18) 0.624(2) 0.6394(13) 0.061(7) Uiso 1 1 d . . . . .
H11B H 0.2701(16) 0.6493(18) 0.2049(12) 0.051(7) Uiso 1 1 d . . . . .
H34B H 0.0588(17) 0.6940(18) 0.2928(12) 0.053(7) Uiso 1 1 d . . . . .
H35B H 0.3165(19) 0.5892(19) 0.5283(12) 0.057(7) Uiso 1 1 d . . . . .
H33B H 0.1157(18) 0.8087(19) 0.1940(13) 0.059(7) Uiso 1 1 d . . . . .
H31A H 0.077(2) 0.887(2) 0.3525(15) 0.082(9) Uiso 1 1 d . . . . .
H36B H 0.364(2) 0.708(2) 0.6065(13) 0.067(8) Uiso 1 1 d . . . . .
H32B H 0.059(2) 0.959(2) 0.2291(15) 0.080(9) Uiso 1 1 d . . . . .
H31B H 0.160(2) 0.944(2) 0.3295(14) 0.078(9) 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
Na1 O2 2.6744(15) . ?
Na1 O1 2.7116(15) . ?
Na1 O6 2.9101(16) . ?
Na1 O5 2.6948(15) . ?
Na1 O4 2.7503(15) . ?
Na1 O3 2.7835(15) . ?
Na1 O7 2.3131(14) . ?
Na1 O8 2.3254(15) . ?
O2 C20 1.429(2) . ?
O2 C21 1.423(2) . ?
O1 C19 1.434(2) . ?
O1 C30 1.414(2) . ?
O6 C29 1.416(2) . ?
O6 C28 1.420(2) . ?
O5 C27 1.422(2) . ?
O5 C26 1.425(2) . ?
O4 C25 1.429(2) . ?
O4 C24 1.422(2) . ?
O3 C23 1.420(2) . ?
O3 C22 1.419(2) . ?
O7 C34 1.427(3) . ?
O7 C31 1.427(3) . ?
O8 C35 1.432(2) . ?
O8 C38 1.425(2) . ?
C20 C19 1.493(3) . ?
C20 H20A 1.01(2) . ?
C20 H20B 1.02(2) . ?
C19 H19A 1.05(2) . ?
C19 H19B 1.00(2) . ?
C30 C29 1.500(3) . ?
C30 H30A 1.00(2) . ?
C30 H30B 1.03(2) . ?
C29 H29A 1.03(2) . ?
C29 H29B 0.99(2) . ?
C28 C27 1.493(3) . ?
C28 H28A 1.02(2) . ?
C28 H28B 0.98(2) . ?
C27 H27A 1.01(2) . ?
C27 H27B 1.02(2) . ?
C26 C25 1.488(3) . ?
C26 H26A 0.97(2) . ?
C26 H26B 1.04(2) . ?
C25 H25A 1.03(2) . ?
C25 H25B 0.99(2) . ?
C24 C23 1.494(3) . ?
C24 H24A 1.02(2) . ?
C24 H24B 1.04(2) . ?
C23 H23A 1.02(2) . ?
C23 H23B 1.01(2) . ?
C22 C21 1.497(3) . ?
C22 H22A 0.99(2) . ?
C22 H22B 1.04(2) . ?
C21 H21A 1.02(2) . ?
C21 H21B 1.01(2) . ?
C34 C33 1.512(3) . ?
C34 H34A 0.98(3) . ?
C34 H34B 1.03(3) . ?
C33 C32 1.517(4) . ?
C33 H33A 1.00(3) . ?
C33 H33B 1.00(3) . ?
C32 C31 1.506(3) . ?
C32 H32A 0.95(3) . ?
C32 H32B 0.99(3) . ?
C31 H31A 1.03(3) . ?
C31 H31B 0.97(3) . ?
C35 C36 1.516(3) . ?
C35 H35A 1.03(2) . ?
C35 H35B 0.99(3) . ?
C36 C37 1.525(3) . ?
C36 H36A 1.00(3) . ?
C36 H36B 0.97(3) . ?
C37 C38 1.524(3) . ?
C37 H37A 0.97(3) . ?
C37 H37B 1.02(3) . ?
C38 H38A 0.97(2) . ?
C38 H38B 1.04(2) . ?
N1 C13 1.382(2) . ?
N1 C9 1.384(2) . ?
N1 B1 1.581(3) . ?
N2 C14 1.384(2) . ?
N2 C18 1.381(2) . ?
N2 B1 1.582(2) . ?
C5 C6 1.537(3) . ?
C5 C4 1.549(2) . ?
C5 B1 1.633(3) . ?
C5 H5 1.03(2) . ?
C6 C7 1.529(3) . ?
C6 H6A 0.98(2) . ?
C6 H6B 0.99(2) . ?
C7 C8 1.534(3) . ?
C7 H7A 0.99(2) . ?
C7 H7B 0.99(2) . ?
C8 C1 1.537(3) . ?
C8 H8A 1.00(2) . ?
C8 H8B 0.99(2) . ?
C1 C2 1.540(2) . ?
C1 B1 1.628(3) . ?
C1 H1 1.03(2) . ?
C13 C12 1.345(3) . ?
C13 H13 0.972(19) . ?
C12 C11 1.501(3) . ?
C12 H12 0.96(2) . ?
C11 C10 1.506(3) . ?
C11 H11A 0.99(2) . ?
C11 H11B 0.99(2) . ?
C10 C9 1.343(3) . ?
C10 H10 0.98(2) . ?
C9 H9 0.99(2) . ?
C14 C15 1.336(3) . ?
C14 H14 0.96(2) . ?
C15 C16 1.503(3) . ?
C15 H15 0.96(2) . ?
C16 C17 1.499(3) . ?
C16 H16A 1.01(2) . ?
C16 H16B 1.01(2) . ?
C17 C18 1.348(2) . ?
C17 H17 0.95(2) . ?
C18 H18 1.01(2) . ?
C2 C3 1.538(3) . ?
C2 H2A 1.022(19) . ?
C2 H2B 1.03(2) . ?
C3 C4 1.538(3) . ?
C3 H3A 1.02(2) . ?
C3 H3B 0.97(2) . ?
C4 H4A 1.01(2) . ?
C4 H4B 1.009(19) . ?

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
O2 Na1 O1 62.21(4) . . ?
O2 Na1 O6 119.52(5) . . ?
O2 Na1 O5 176.78(5) . . ?
O2 Na1 O4 117.70(5) . . ?
O2 Na1 O3 60.79(4) . . ?
O1 Na1 O6 58.36(4) . . ?
O1 Na1 O4 179.52(5) . . ?
O1 Na1 O3 121.33(5) . . ?
O5 Na1 O1 118.64(5) . . ?
O5 Na1 O6 60.79(4) . . ?
O5 Na1 O4 61.42(4) . . ?
O5 Na1 O3 119.07(5) . . ?
O4 Na1 O6 121.63(5) . . ?
O4 Na1 O3 58.70(4) . . ?
O3 Na1 O6 177.40(5) . . ?
O7 Na1 O2 92.90(5) . . ?
O7 Na1 O1 82.22(5) . . ?
O7 Na1 O6 89.60(5) . . ?
O7 Na1 O5 90.31(5) . . ?
O7 Na1 O4 98.26(5) . . ?
O7 Na1 O3 87.80(5) . . ?
O7 Na1 O8 172.96(6) . . ?
O8 Na1 O2 92.26(5) . . ?
O8 Na1 O1 95.98(5) . . ?
O8 Na1 O6 83.69(5) . . ?
O8 Na1 O5 84.58(5) . . ?
O8 Na1 O4 83.54(5) . . ?
O8 Na1 O3 98.90(5) . . ?
C20 O2 Na1 116.72(11) . . ?
C21 O2 Na1 116.59(11) . . ?
C21 O2 C20 110.25(15) . . ?
C19 O1 Na1 112.47(11) . . ?
C30 O1 Na1 123.10(12) . . ?
C30 O1 C19 112.36(15) . . ?
C29 O6 Na1 109.89(11) . . ?
C29 O6 C28 112.46(14) . . ?
C28 O6 Na1 108.61(11) . . ?
C27 O5 Na1 116.97(11) . . ?
C27 O5 C26 111.47(15) . . ?
C26 O5 Na1 114.03(11) . . ?
C25 O4 Na1 115.79(11) . . ?
C24 O4 Na1 118.07(11) . . ?
C24 O4 C25 111.55(15) . . ?
C23 O3 Na1 118.98(11) . . ?
C22 O3 Na1 115.14(11) . . ?
C22 O3 C23 112.20(14) . . ?
C34 O7 Na1 120.65(13) . . ?
C34 O7 C31 106.53(17) . . ?
C31 O7 Na1 128.01(13) . . ?
C35 O8 Na1 119.53(13) . . ?
C38 O8 Na1 129.59(12) . . ?
C38 O8 C35 104.83(15) . . ?
O2 C20 C19 108.44(16) . . ?
O2 C20 H20A 109.4(11) . . ?
O2 C20 H20B 108.2(12) . . ?
C19 C20 H20A 110.4(11) . . ?
C19 C20 H20B 110.7(12) . . ?
H20A C20 H20B 109.7(16) . . ?
O1 C19 C20 107.85(16) . . ?
O1 C19 H19A 109.5(12) . . ?
O1 C19 H19B 110.5(13) . . ?
C20 C19 H19A 111.6(12) . . ?
C20 C19 H19B 109.1(13) . . ?
H19A C19 H19B 108.2(17) . . ?
O1 C30 C29 107.94(17) . . ?
O1 C30 H30A 110.2(12) . . ?
O1 C30 H30B 111.7(13) . . ?
C29 C30 H30A 109.9(12) . . ?
C29 C30 H30B 108.7(13) . . ?
H30A C30 H30B 108.4(17) . . ?
O6 C29 C30 107.54(16) . . ?
O6 C29 H29A 108.0(12) . . ?
O6 C29 H29B 110.0(14) . . ?
C30 C29 H29A 111.2(12) . . ?
C30 C29 H29B 109.6(13) . . ?
H29A C29 H29B 110.5(18) . . ?
O6 C28 C27 107.96(16) . . ?
O6 C28 H28A 109.1(13) . . ?
O6 C28 H28B 108.7(12) . . ?
C27 C28 H28A 110.6(13) . . ?
C27 C28 H28B 110.4(12) . . ?
H28A C28 H28B 110.0(18) . . ?
O5 C27 C28 108.50(16) . . ?
O5 C27 H27A 110.4(13) . . ?
O5 C27 H27B 110.0(13) . . ?
C28 C27 H27A 110.5(13) . . ?
C28 C27 H27B 110.5(13) . . ?
H27A C27 H27B 106.9(18) . . ?
O5 C26 C25 108.88(17) . . ?
O5 C26 H26A 108.9(13) . . ?
O5 C26 H26B 108.2(12) . . ?
C25 C26 H26A 112.0(13) . . ?
C25 C26 H26B 110.6(12) . . ?
H26A C26 H26B 108.2(18) . . ?
O4 C25 C26 108.04(16) . . ?
O4 C25 H25A 107.8(12) . . ?
O4 C25 H25B 109.3(13) . . ?
C26 C25 H25A 111.1(12) . . ?
C26 C25 H25B 109.6(13) . . ?
H25A C25 H25B 110.9(17) . . ?
O4 C24 C23 107.73(16) . . ?
O4 C24 H24A 109.4(11) . . ?
O4 C24 H24B 109.4(13) . . ?
C23 C24 H24A 110.9(11) . . ?
C23 C24 H24B 110.6(13) . . ?
H24A C24 H24B 108.8(17) . . ?
O3 C23 C24 107.89(16) . . ?
O3 C23 H23A 110.2(11) . . ?
O3 C23 H23B 110.8(12) . . ?
C24 C23 H23A 110.4(12) . . ?
C24 C23 H23B 108.3(12) . . ?
H23A C23 H23B 109.3(17) . . ?
O3 C22 C21 107.87(16) . . ?
O3 C22 H22A 109.5(12) . . ?
O3 C22 H22B 109.0(12) . . ?
C21 C22 H22A 110.6(12) . . ?
C21 C22 H22B 109.8(12) . . ?
H22A C22 H22B 109.9(16) . . ?
O2 C21 C22 108.35(16) . . ?
O2 C21 H21A 110.9(12) . . ?
O2 C21 H21B 110.6(12) . . ?
C22 C21 H21A 109.1(12) . . ?
C22 C21 H21B 108.0(12) . . ?
H21A C21 H21B 109.9(17) . . ?
O7 C34 C33 103.94(19) . . ?
O7 C34 H34A 106.5(15) . . ?
O7 C34 H34B 109.4(14) . . ?
C33 C34 H34A 114.2(15) . . ?
C33 C34 H34B 110.2(14) . . ?
H34A C34 H34B 112(2) . . ?
C34 C33 C32 102.40(18) . . ?
C34 C33 H33A 111.5(15) . . ?
C34 C33 H33B 107.4(15) . . ?
C32 C33 H33A 113.6(16) . . ?
C32 C33 H33B 111.4(15) . . ?
H33A C33 H33B 110(2) . . ?
C33 C32 H32A 111.5(15) . . ?
C33 C32 H32B 112.8(17) . . ?
C31 C32 C33 104.31(19) . . ?
C31 C32 H32A 110.0(15) . . ?
C31 C32 H32B 111.0(17) . . ?
H32A C32 H32B 107(2) . . ?
O7 C31 C32 107.61(19) . . ?
O7 C31 H31A 108.6(17) . . ?
O7 C31 H31B 105.5(18) . . ?
C32 C31 H31A 109.6(17) . . ?
C32 C31 H31B 116.2(18) . . ?
H31A C31 H31B 109(2) . . ?
O8 C35 C36 104.84(18) . . ?
O8 C35 H35A 106.7(14) . . ?
O8 C35 H35B 105.9(14) . . ?
C36 C35 H35A 111.3(13) . . ?
C36 C35 H35B 114.7(14) . . ?
H35A C35 H35B 113(2) . . ?
C35 C36 C37 103.97(18) . . ?
C35 C36 H36A 111.4(15) . . ?
C35 C36 H36B 106.4(17) . . ?
C37 C36 H36A 109.4(15) . . ?
C37 C36 H36B 113.0(16) . . ?
H36A C36 H36B 112(2) . . ?
C36 C37 H37A 112.4(15) . . ?
C36 C37 H37B 111.4(15) . . ?
C38 C37 C36 104.03(18) . . ?
C38 C37 H37A 109.8(15) . . ?
C38 C37 H37B 110.7(14) . . ?
H37A C37 H37B 108(2) . . ?
O8 C38 C37 105.78(17) . . ?
O8 C38 H38A 108.2(14) . . ?
O8 C38 H38B 107.3(13) . . ?
C37 C38 H38A 113.7(14) . . ?
C37 C38 H38B 110.4(13) . . ?
H38A C38 H38B 111.0(19) . . ?
C13 N1 C9 113.95(16) . . ?
C13 N1 B1 122.68(16) . . ?
C9 N1 B1 121.72(15) . . ?
C14 N2 B1 120.16(15) . . ?
C18 N2 C14 113.65(15) . . ?
C18 N2 B1 124.64(15) . . ?
C6 C5 C4 113.15(16) . . ?
C6 C5 B1 109.10(15) . . ?
C6 C5 H5 106.4(11) . . ?
C4 C5 B1 109.92(15) . . ?
C4 C5 H5 104.4(11) . . ?
B1 C5 H5 113.9(11) . . ?
C5 C6 H6A 110.8(12) . . ?
C5 C6 H6B 107.5(12) . . ?
C7 C6 C5 114.82(16) . . ?
C7 C6 H6A 110.2(12) . . ?
C7 C6 H6B 108.3(12) . . ?
H6A C6 H6B 104.6(17) . . ?
C6 C7 C8 113.57(17) . . ?
C6 C7 H7A 108.1(12) . . ?
C6 C7 H7B 108.4(12) . . ?
C8 C7 H7A 112.3(12) . . ?
C8 C7 H7B 110.0(12) . . ?
H7A C7 H7B 104.1(17) . . ?
C7 C8 C1 115.95(16) . . ?
C7 C8 H8A 108.2(12) . . ?
C7 C8 H8B 106.9(12) . . ?
C1 C8 H8A 111.0(12) . . ?
C1 C8 H8B 108.7(12) . . ?
H8A C8 H8B 105.6(16) . . ?
C8 C1 C2 112.37(16) . . ?
C8 C1 B1 111.16(15) . . ?
C8 C1 H1 106.0(11) . . ?
C2 C1 B1 109.76(15) . . ?
C2 C1 H1 105.3(11) . . ?
B1 C1 H1 112.1(11) . . ?
N1 C13 H13 114.8(11) . . ?
C12 C13 N1 126.03(19) . . ?
C12 C13 H13 119.2(11) . . ?
C13 C12 C11 122.5(2) . . ?
C13 C12 H12 118.6(13) . . ?
C11 C12 H12 118.9(13) . . ?
C12 C11 C10 109.04(18) . . ?
C12 C11 H11A 110.6(14) . . ?
C12 C11 H11B 111.8(14) . . ?
C10 C11 H11A 112.2(14) . . ?
C10 C11 H11B 111.8(14) . . ?
H11A C11 H11B 101.2(19) . . ?
C11 C10 H10 119.4(12) . . ?
C9 C10 C11 122.9(2) . . ?
C9 C10 H10 117.7(12) . . ?
N1 C9 H9 114.9(12) . . ?
C10 C9 N1 125.45(19) . . ?
C10 C9 H9 119.6(12) . . ?
N2 C14 H14 115.8(13) . . ?
C15 C14 N2 126.33(18) . . ?
C15 C14 H14 117.9(13) . . ?
C14 C15 C16 122.71(18) . . ?
C14 C15 H15 120.0(13) . . ?
C16 C15 H15 117.2(12) . . ?
C15 C16 H16A 111.5(12) . . ?
C15 C16 H16B 111.2(13) . . ?
C17 C16 C15 108.40(15) . . ?
C17 C16 H16A 112.2(11) . . ?
C17 C16 H16B 111.9(12) . . ?
H16A C16 H16B 101.6(16) . . ?
C16 C17 H17 119.8(13) . . ?
C18 C17 C16 123.38(18) . . ?
C18 C17 H17 116.8(13) . . ?
N2 C18 H18 117.3(11) . . ?
C17 C18 N2 125.22(18) . . ?
C17 C18 H18 117.5(11) . . ?
C1 C2 H2A 109.5(10) . . ?
C1 C2 H2B 108.5(11) . . ?
C3 C2 C1 114.21(16) . . ?
C3 C2 H2A 108.7(11) . . ?
C3 C2 H2B 109.2(11) . . ?
H2A C2 H2B 106.4(15) . . ?
C2 C3 C4 114.59(15) . . ?
C2 C3 H3A 109.1(12) . . ?
C2 C3 H3B 108.0(13) . . ?
C4 C3 H3A 110.4(12) . . ?
C4 C3 H3B 108.2(12) . . ?
H3A C3 H3B 106.2(16) . . ?
C5 C4 H4A 111.4(11) . . ?
C5 C4 H4B 106.4(10) . . ?
C3 C4 C5 116.22(16) . . ?
C3 C4 H4A 106.3(11) . . ?
C3 C4 H4B 108.1(10) . . ?
H4A C4 H4B 108.2(15) . . ?
N1 B1 N2 107.61(15) . . ?
N1 B1 C5 110.74(15) . . ?
N1 B1 C1 111.27(15) . . ?
N2 B1 C5 111.52(15) . . ?
N2 B1 C1 111.74(15) . . ?
C1 B1 C5 104.00(15) . . ?

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
Na1 O2 C20 C19 -42.76(18) . . . . ?
Na1 O2 C21 C22 52.02(18) . . . . ?
Na1 O1 C19 C20 -53.51(18) . . . . ?
Na1 O1 C30 C29 36.9(2) . . . . ?
Na1 O6 C29 C30 57.87(18) . . . . ?
Na1 O6 C28 C27 -52.66(17) . . . . ?
Na1 O5 C27 C28 -49.95(18) . . . . ?
Na1 O5 C26 C25 54.38(18) . . . . ?
Na1 O4 C25 C26 41.57(19) . . . . ?
Na1 O4 C24 C23 -50.64(19) . . . . ?
Na1 O3 C23 C24 -42.57(18) . . . . ?
Na1 O3 C22 C21 44.06(18) . . . . ?
Na1 O7 C34 C33 -164.42(15) . . . . ?
Na1 O7 C31 C32 -178.81(14) . . . . ?
Na1 O8 C35 C36 -114.03(17) . . . . ?
Na1 O8 C38 C37 113.60(17) . . . . ?
O2 C20 C19 O1 63.7(2) . . . . ?
O1 C30 C29 O6 -62.7(2) . . . . ?
O6 C28 C27 O5 70.1(2) . . . . ?
O5 C26 C25 O4 -63.2(2) . . . . ?
O4 C24 C23 O3 58.9(2) . . . . ?
O3 C22 C21 O2 -62.6(2) . . . . ?
O7 C34 C33 C32 -37.2(3) . . . . ?
O8 C35 C36 C37 -27.5(3) . . . . ?
C20 O2 C21 C22 -171.88(15) . . . . ?
C19 O1 C30 C29 176.49(17) . . . . ?
C30 O1 C19 C20 162.48(17) . . . . ?
C29 O6 C28 C27 -174.51(16) . . . . ?
C28 O6 C29 C30 178.99(17) . . . . ?
C27 O5 C26 C25 -170.47(16) . . . . ?
C26 O5 C27 C28 176.34(16) . . . . ?
C25 O4 C24 C23 171.55(16) . . . . ?
C24 O4 C25 C26 -179.60(16) . . . . ?
C23 O3 C22 C21 -175.62(16) . . . . ?
C22 O3 C23 C24 178.79(16) . . . . ?
C21 O2 C20 C19 -178.80(16) . . . . ?
C34 O7 C31 C32 -23.7(3) . . . . ?
C34 C33 C32 C31 22.5(3) . . . . ?
C33 C32 C31 O7 -0.4(3) . . . . ?
C31 O7 C34 C33 38.3(3) . . . . ?
C35 O8 C38 C37 -38.1(2) . . . . ?
C35 C36 C37 C38 4.6(3) . . . . ?
C36 C37 C38 O8 19.8(2) . . . . ?
C38 O8 C35 C36 41.2(2) . . . . ?
N1 C13 C12 C11 0.1(3) . . . . ?
N2 C14 C15 C16 -2.5(3) . . . . ?
C5 C6 C7 C8 -45.7(2) . . . . ?
C6 C5 C4 C3 70.6(2) . . . . ?
C6 C5 B1 N1 177.20(14) . . . . ?
C6 C5 B1 N2 57.4(2) . . . . ?
C6 C5 B1 C1 -63.17(18) . . . . ?
C6 C7 C8 C1 42.0(2) . . . . ?
C7 C8 C1 C2 71.8(2) . . . . ?
C7 C8 C1 B1 -51.7(2) . . . . ?
C8 C1 C2 C3 -67.1(2) . . . . ?
C8 C1 B1 N1 179.41(14) . . . . ?
C8 C1 B1 N2 -60.3(2) . . . . ?
C8 C1 B1 C5 60.14(18) . . . . ?
C1 C2 C3 C4 -42.9(2) . . . . ?
C13 N1 C9 C10 3.4(3) . . . . ?
C13 N1 B1 N2 85.46(19) . . . . ?
C13 N1 B1 C5 -36.7(2) . . . . ?
C13 N1 B1 C1 -151.82(16) . . . . ?
C13 C12 C11 C10 2.3(3) . . . . ?
C12 C11 C10 C9 -2.0(3) . . . . ?
C11 C10 C9 N1 -0.9(3) . . . . ?
C9 N1 C13 C12 -3.1(3) . . . . ?
C9 N1 B1 N2 -79.03(19) . . . . ?
C9 N1 B1 C5 158.84(15) . . . . ?
C9 N1 B1 C1 43.7(2) . . . . ?
C14 N2 C18 C17 0.3(3) . . . . ?
C14 N2 B1 N1 -71.3(2) . . . . ?
C14 N2 B1 C5 50.3(2) . . . . ?
C14 N2 B1 C1 166.22(16) . . . . ?
C14 C15 C16 C17 5.6(3) . . . . ?
C15 C16 C17 C18 -6.3(3) . . . . ?
C16 C17 C18 N2 3.8(3) . . . . ?
C18 N2 C14 C15 -0.9(3) . . . . ?
C18 N2 B1 N1 93.5(2) . . . . ?
C18 N2 B1 C5 -144.81(17) . . . . ?
C18 N2 B1 C1 -28.9(2) . . . . ?
C2 C1 B1 N1 54.5(2) . . . . ?
C2 C1 B1 N2 174.79(15) . . . . ?
C2 C1 B1 C5 -64.79(18) . . . . ?
C2 C3 C4 C5 40.5(2) . . . . ?
C4 C5 C6 C7 -64.2(2) . . . . ?
C4 C5 B1 N1 -58.2(2) . . . . ?
C4 C5 B1 N2 -177.99(15) . . . . ?
C4 C5 B1 C1 61.44(18) . . . . ?
B1 N1 C13 C12 -168.65(17) . . . . ?
B1 N1 C9 C10 169.18(17) . . . . ?
B1 N2 C14 C15 165.5(2) . . . . ?
B1 N2 C18 C17 -165.47(19) . . . . ?
B1 C5 C6 C7 58.5(2) . . . . ?
B1 C5 C4 C3 -51.6(2) . . . . ?
B1 C1 C2 C3 57.1(2) . . . . ?

_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 1.299
_oxdiff_exptl_absorpt_empirical_full_min 0.875
