# Electronic Supplementary Material (ESI) for ChemComm.
# 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_bromoether
_database_code_depnum_ccdc_archive 'CCDC 2301629'
loop_
_audit_author_name
_audit_author_address
'Jamie Hicks'
;Australian National University
Australia
;
_audit_update_record             
;
2023-10-17 deposited with the CCDC.	2023-11-09 downloaded from the CCDC.
;
_audit_creation_date             2023-10-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H24 Br2 O'
_chemical_formula_sum            'C20 H24 Br2 O'
_chemical_formula_weight         440.21
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   8.75690(10)
_cell_length_b                   16.9749(2)
_cell_length_c                   12.7839(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.5310(10)
_cell_angle_gamma                90
_cell_volume                     1899.62(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5305
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      73.4870
_cell_measurement_theta_min      5.2130
_shelx_estimated_absorpt_T_max   0.813
_shelx_estimated_absorpt_T_min   0.737
_exptl_absorpt_coefficient_mu    5.415
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91818
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6801
_diffrn_reflns_point_group_measured_fraction_full 0.748
_diffrn_reflns_point_group_measured_fraction_max 0.737
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.842
_diffrn_reflns_theta_min         5.211
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     23.00 104.00   1.00    1.00    --   36.95  57.00-120.00   81
  2  ω     -9.00  47.00   1.00    1.00    --   36.95 -57.00   0.00   56
  3  ω     10.00  76.00   1.00    1.00    --   36.95 -99.00 -60.00   66
  4  ω     28.00  90.00   1.00    1.00    --   36.95-125.00-180.00   62
  5  ω     47.00  92.00   1.00    2.00    --  111.00 -64.00  30.00   45
  6  ω     91.00 137.00   1.00    2.00    --  111.00  64.00-180.00   46
  7  ω    107.00 161.00   1.00    2.00    --  111.00  77.00  90.00   54
  8  ω    152.00 178.00   1.00    2.00    --  111.00  64.00-180.00   26
  9  ω     81.00 134.00   1.00    2.00    --  111.00 -77.00  60.00   53
 10  ω     44.00 128.00   1.00    2.00    --  111.00 -25.00   0.00   84
 11  ω     99.00 124.00   1.00    2.00    --  111.00 -64.00  30.00   25
 12  ω     91.00 171.00   1.00    2.00    --  111.00  64.00 150.00   80
 13  ω     91.00 153.00   1.00    2.00    --  111.00  64.00-120.00   62
 14  ω    -83.00 -53.00   1.00    1.00    --  -36.95 125.00 -90.00   30
 15  ω    -42.00 -13.00   1.00    1.00    --  -36.95 125.00 -90.00   29
 16  ω    -53.00  30.00   1.00    1.00    --  -36.95  57.00 120.00   83
 17  ω     74.00 105.00   1.00    1.00    --   36.95  38.00   0.00   31
 18  ω     19.00  70.00   1.00    1.00    --   36.95  38.00   0.00   51
 19  ω    -30.00  42.00   1.00    1.00    --   36.95 -57.00-150.00   72
 20  ω     81.00 125.00   1.00    2.00    --  111.00  12.00 -90.00   44
 21  ω     59.00 122.00   1.00    2.00    --  111.00 -38.00  60.00   63
 22  ω     81.00 109.00   1.00    2.00    --  111.00-111.00 -90.00   28
 23  ω     42.00  68.00   1.00    2.00    --  111.00-111.00 -90.00   26
 24  ω    102.00 128.00   1.00    2.00    --  111.00 -38.00 -90.00   26
 25  ω     47.00  82.00   1.00    2.00    --  111.00 -38.00 -90.00   35
 26  ω     61.00 108.00   1.00    2.00    --  111.00-111.00-150.00   47
 27  ω     48.00 109.00   1.00    2.00    --  111.00-111.00  30.00   61
 28  ω     78.00 166.00   1.00    2.00    --  111.00  12.00 -30.00   88
 29  ω     47.00 109.00   1.00    2.00    --  111.00   0.00-180.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.482
_reflns_Friedel_fraction_full    0.494
_reflns_Friedel_fraction_max     0.480
_reflns_number_gt                2791
_reflns_number_total             2821
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 
;
 Flack x determined using 888 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.025(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         2821
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0212
_refine_ls_restrained_S_all      1.077
_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)+(0.0322P)²+0.7009P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0557
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C2(H2), C12(H12), C4(H4), C15(H15), C14(H14)
2.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C10(H10A,H10B,
 H10C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Br2 Br 0.23674(4) 0.36029(2) 0.26024(3) 0.03193(11) Uani 1 1 d . . . . .
Br1 Br 0.77994(3) 0.35037(2) 0.25524(3) 0.03315(11) Uani 1 1 d . . . . .
O1 O 0.5124(3) 0.31682(17) 0.3834(2) 0.0359(6) Uani 1 1 d . . . . .
C5 C 0.6306(5) 0.3341(2) 0.5577(3) 0.0287(8) Uani 1 1 d . . . . .
H5 H 0.540296 0.318668 0.591838 0.034 Uiso 1 1 calc R U . . .
C3 C 0.8919(4) 0.38135(18) 0.5704(3) 0.0213(6) Uani 1 1 d . . . . .
C13 C 0.1562(4) 0.15708(19) 0.4313(3) 0.0221(6) Uani 1 1 d . . . . .
C7 C 1.0349(4) 0.4056(2) 0.6348(3) 0.0262(7) Uani 1 1 d . . . . .
C2 C 0.8954(4) 0.37864(18) 0.4615(3) 0.0217(6) Uani 1 1 d . . . . .
H2 H 0.985665 0.393808 0.427192 0.026 Uiso 1 1 calc R U . . .
C1 C 0.7693(4) 0.35419(17) 0.4028(3) 0.0226(7) Uani 1 1 d . . . . .
C11 C 0.2603(4) 0.27414(18) 0.3540(3) 0.0225(6) Uani 1 1 d . . . . .
C16 C 0.4001(4) 0.2638(2) 0.4072(3) 0.0240(6) Uani 1 1 d . . . . .
C6 C 0.6346(4) 0.33233(19) 0.4496(3) 0.0252(7) Uani 1 1 d . . . . .
C17 C 0.0226(4) 0.09929(18) 0.4399(3) 0.0246(7) Uani 1 1 d . . . . .
C12 C 0.1410(4) 0.22238(18) 0.3661(3) 0.0223(6) Uani 1 1 d . . . . .
H12 H 0.046914 0.231398 0.329362 0.027 Uiso 1 1 calc R U . . .
C4 C 0.7577(5) 0.3583(2) 0.6168(3) 0.0276(8) Uani 1 1 d . . . . .
H4 H 0.752454 0.359044 0.690902 0.033 Uiso 1 1 calc R U . . .
C15 C 0.4172(4) 0.1993(2) 0.4723(3) 0.0268(7) Uani 1 1 d . . . . .
H15 H 0.511310 0.190800 0.509267 0.032 Uiso 1 1 calc R U . . .
C14 C 0.2960(4) 0.14654(18) 0.4841(3) 0.0232(7) Uani 1 1 d . . . . .
H14 H 0.309442 0.102443 0.529152 0.028 Uiso 1 1 calc R U . . .
C18 C 0.0493(5) 0.0395(2) 0.5279(4) 0.0399(10) Uani 1 1 d . . . . .
H18A H 0.140169 0.008010 0.513531 0.060 Uiso 1 1 calc R U . . .
H18B H -0.039725 0.004819 0.532128 0.060 Uiso 1 1 calc R U . . .
H18C H 0.064682 0.067401 0.594489 0.060 Uiso 1 1 calc R U . . .
C19 C -0.1252(6) 0.1437(2) 0.4599(5) 0.0386(12) Uani 1 1 d . . . . .
H19A H -0.115040 0.172453 0.526191 0.058 Uiso 1 1 calc R U . . .
H19B H -0.209849 0.106137 0.463609 0.058 Uiso 1 1 calc R U . . .
H19C H -0.145581 0.181009 0.402732 0.058 Uiso 1 1 calc R U . . .
C20 C 0.0062(6) 0.0537(2) 0.3361(4) 0.0417(10) Uani 1 1 d . . . . .
H20A H -0.022612 0.090296 0.279655 0.063 Uiso 1 1 calc R U . . .
H20B H -0.072917 0.013299 0.342228 0.063 Uiso 1 1 calc R U . . .
H20C H 0.103727 0.028617 0.320428 0.063 Uiso 1 1 calc R U . . .
C10 C 0.9941(7) 0.4360(3) 0.7427(4) 0.0507(12) Uani 1 1 d . . . . .
H10A H 0.917838 0.477972 0.735188 0.076 Uiso 1 1 calc R U . . .
H10B H 1.086031 0.456694 0.778372 0.076 Uiso 1 1 calc R U . . .
H10C H 0.952218 0.392737 0.783851 0.076 Uiso 1 1 calc R U . . .
C8 C 1.1233(7) 0.4700(4) 0.5807(4) 0.072(2) Uani 1 1 d . . . . .
H8A H 1.153283 0.451582 0.511590 0.108 Uiso 1 1 calc R U . . .
H8B H 1.214946 0.483134 0.622868 0.108 Uiso 1 1 calc R U . . .
H8C H 1.058857 0.516945 0.572771 0.108 Uiso 1 1 calc R U . . .
C9 C 1.1319(7) 0.3320(4) 0.6495(6) 0.071(2) Uani 1 1 d . . . . .
H9A H 1.080061 0.295158 0.695767 0.106 Uiso 1 1 calc R U . . .
H9B H 1.231355 0.346382 0.680879 0.106 Uiso 1 1 calc R U . . .
H9C H 1.146702 0.306987 0.581480 0.106 Uiso 1 1 calc R U . . .


_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
Br2 C11 1.899(3) . ?
Br1 C1 1.893(4) . ?
O1 C16 1.373(4) . ?
O1 C6 1.373(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(6) . ?
C5 C4 1.390(6) . ?
C3 C7 1.536(5) . ?
C3 C2 1.394(5) . ?
C3 C4 1.387(5) . ?
C13 C17 1.533(4) . ?
C13 C12 1.391(5) . ?
C13 C14 1.394(5) . ?
C7 C10 1.523(6) . ?
C7 C8 1.517(6) . ?
C7 C9 1.520(6) . ?
C2 H2 0.9500 . ?
C2 C1 1.382(5) . ?
C1 C6 1.387(5) . ?
C11 C16 1.395(5) . ?
C11 C12 1.377(5) . ?
C16 C15 1.381(5) . ?
C17 C18 1.528(5) . ?
C17 C19 1.525(6) . ?
C17 C20 1.539(5) . ?
C12 H12 0.9500 . ?
C4 H4 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.400(5) . ?
C14 H14 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 O1 C16 122.7(3) . . ?
C6 C5 H5 119.8 . . ?
C6 C5 C4 120.5(4) . . ?
C4 C5 H5 119.8 . . ?
C2 C3 C7 120.3(3) . . ?
C4 C3 C7 122.3(3) . . ?
C4 C3 C2 117.3(3) . . ?
C12 C13 C17 119.5(3) . . ?
C12 C13 C14 117.5(3) . . ?
C14 C13 C17 123.0(3) . . ?
C10 C7 C3 111.6(3) . . ?
C8 C7 C3 111.6(3) . . ?
C8 C7 C10 107.7(4) . . ?
C8 C7 C9 111.0(5) . . ?
C9 C7 C3 106.9(3) . . ?
C9 C7 C10 108.0(4) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 C3 120.9(3) . . ?
C1 C2 H2 119.5 . . ?
C2 C1 Br1 119.5(3) . . ?
C2 C1 C6 121.5(3) . . ?
C6 C1 Br1 119.1(3) . . ?
C16 C11 Br2 118.9(2) . . ?
C12 C11 Br2 119.5(2) . . ?
C12 C11 C16 121.6(3) . . ?
O1 C16 C11 115.7(3) . . ?
O1 C16 C15 125.9(3) . . ?
C15 C16 C11 118.2(3) . . ?
O1 C6 C5 125.4(3) . . ?
O1 C6 C1 116.3(3) . . ?
C5 C6 C1 118.0(3) . . ?
C13 C17 C20 108.2(3) . . ?
C18 C17 C13 112.1(3) . . ?
C18 C17 C20 108.1(3) . . ?
C19 C17 C13 110.4(3) . . ?
C19 C17 C18 108.6(4) . . ?
C19 C17 C20 109.4(4) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 C13 121.0(3) . . ?
C11 C12 H12 119.5 . . ?
C5 C4 H4 119.1 . . ?
C3 C4 C5 121.8(4) . . ?
C3 C4 H4 119.1 . . ?
C16 C15 H15 119.9 . . ?
C16 C15 C14 120.1(3) . . ?
C14 C15 H15 119.9 . . ?
C13 C14 C15 121.6(3) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

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
Br2 C11 C16 O1 -2.2(4) . . . . ?
Br2 C11 C16 C15 -177.8(3) . . . . ?
Br2 C11 C12 C13 177.7(3) . . . . ?
Br1 C1 C6 O1 -6.4(4) . . . . ?
Br1 C1 C6 C5 178.7(3) . . . . ?
O1 C16 C15 C14 -175.4(3) . . . . ?
C3 C2 C1 Br1 -179.3(2) . . . . ?
C3 C2 C1 C6 0.7(5) . . . . ?
C7 C3 C2 C1 177.7(3) . . . . ?
C7 C3 C4 C5 -178.0(3) . . . . ?
C2 C3 C7 C10 157.4(3) . . . . ?
C2 C3 C7 C8 36.9(5) . . . . ?
C2 C3 C7 C9 -84.6(5) . . . . ?
C2 C3 C4 C5 -0.6(5) . . . . ?
C2 C1 C6 O1 173.6(3) . . . . ?
C2 C1 C6 C5 -1.3(5) . . . . ?
C11 C16 C15 C14 -0.2(5) . . . . ?
C16 O1 C6 C5 -35.5(6) . . . . ?
C16 O1 C6 C1 150.0(3) . . . . ?
C16 C11 C12 C13 -0.7(5) . . . . ?
C16 C15 C14 C13 0.0(6) . . . . ?
C6 O1 C16 C11 157.7(3) . . . . ?
C6 O1 C16 C15 -27.0(6) . . . . ?
C6 C5 C4 C3 0.0(6) . . . . ?
C17 C13 C12 C11 -178.0(3) . . . . ?
C17 C13 C14 C15 178.3(3) . . . . ?
C12 C13 C17 C18 -170.4(3) . . . . ?
C12 C13 C17 C19 -49.2(5) . . . . ?
C12 C13 C17 C20 70.5(4) . . . . ?
C12 C13 C14 C15 -0.1(5) . . . . ?
C12 C11 C16 O1 176.2(3) . . . . ?
C12 C11 C16 C15 0.6(5) . . . . ?
C4 C5 C6 O1 -173.4(3) . . . . ?
C4 C5 C6 C1 0.9(5) . . . . ?
C4 C3 C7 C10 -25.3(5) . . . . ?
C4 C3 C7 C8 -145.9(4) . . . . ?
C4 C3 C7 C9 92.6(5) . . . . ?
C4 C3 C2 C1 0.3(5) . . . . ?
C14 C13 C17 C18 11.3(5) . . . . ?
C14 C13 C17 C19 132.5(4) . . . . ?
C14 C13 C17 C20 -107.8(4) . . . . ?
C14 C13 C12 C11 0.4(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_3-Br
_database_code_depnum_ccdc_archive 'CCDC 2301635'
loop_
_audit_author_name
_audit_author_address
'Jamie Hicks'
;Australian National University
Australia
;
_audit_update_record             
;
2023-10-17 deposited with the CCDC.	2023-11-09 downloaded from the CCDC.
;
_audit_creation_date             2021-10-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H58 B Br N2 O, C6 H6'
_chemical_formula_sum            'C50 H64 B Br N2 O'
_chemical_formula_weight         799.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         C40H40B1Br1N2O1
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'
Br Br -0.6763 1.2805 '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           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0832(8)
_cell_length_b                   12.2624(9)
_cell_length_c                   19.3619(17)
_cell_angle_alpha                74.717(7)
_cell_angle_beta                 74.915(7)
_cell_angle_gamma                64.183(7)
_cell_volume                     2252.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4529
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      72.8510
_cell_measurement_theta_min      4.7310
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.889
_exptl_absorpt_coefficient_mu    1.512
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
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    1.179
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9202
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.305
_diffrn_reflns_theta_min         4.066
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -98.00 -23.00   1.00    8.00    --  -36.13 -57.00-150.00   75
  2  ω   -103.00 -24.00   1.00    8.00    --  -36.13 -57.00 150.00   79
  3  ω     36.00  90.00   1.00    8.00    --   36.13-125.00   0.00   54
  4  ω    -21.00  55.00   1.00    8.00    --   36.13 -38.00-120.00   76
  5  ω    -31.00  52.00   1.00    8.00    --   36.13 -57.00   0.00   83
  6  ω     30.00 103.00   1.00    8.00    --   36.13  38.00 120.00   73
  7  ω     34.00  90.00   1.00    8.00    --   36.13-125.00-180.00   56
  8  ω    105.00 177.00   1.00   32.00    --  109.00  45.00  30.00   72
  9  ω    115.00 177.00   1.00   32.00    --  109.00  77.00 -60.00   62
 10  ω    112.00 162.00   1.00   32.00    --  109.00  77.00 -30.00   50
 11  ω     46.00 114.00   1.00   32.00    --  109.00 -45.00 -60.00   68
 12  ω     97.00 130.00   1.00   32.00    --  109.00  61.00   0.00   33
 13  ω    135.00 171.00   1.00   32.00    --  109.00  61.00   0.00   36
 14  ω    105.00 177.00   1.00   32.00    --  109.00  30.00  90.00   72
 15  ω     67.00 108.00   1.00   32.00    --  109.00-111.00  30.00   41
 16  ω     41.00  98.00   1.00   32.00    --  109.00 -95.00-150.00   57
 17  ω     39.00 126.00   1.00   32.00    --  109.00 -30.00-150.00   87
 18  ω    109.00 177.00   1.00   32.00    --  109.00 111.00 -90.00   68
 19  ω     42.00 128.00   1.00   32.00    --  109.00 -30.00   0.00   86
 20  ω     41.00 109.00   1.00   32.00    --  109.00-111.00 -90.00   68
 21  ω     53.00 104.00   1.00   32.00    --  109.00 -95.00 -60.00   51
 22  ω     48.00 106.00   1.00   32.00    --  109.00 -95.00  60.00   58
 23  ω     45.00 117.00   1.00   32.00    --  109.00 -61.00-120.00   72
 24  ω     42.00 106.00   1.00   32.00    --  109.00 -95.00 120.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1355684000
_diffrn_orient_matrix_UB_12      0.1130099000
_diffrn_orient_matrix_UB_13      -0.0037284000
_diffrn_orient_matrix_UB_21      -0.0707177000
_diffrn_orient_matrix_UB_22      -0.0684544000
_diffrn_orient_matrix_UB_23      0.0639918000
_diffrn_orient_matrix_UB_31      0.0339356000
_diffrn_orient_matrix_UB_32      0.0511913000
_diffrn_orient_matrix_UB_33      0.0537697000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7573
_reflns_number_total             9202
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         9202
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0614
_refine_ls_restrained_S_all      1.059
_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)+(0.0057P)²+8.7677P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1437
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.7010(13)
 0.2990(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
C50 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
C46A \\sim C47A \\sim C48A \\sim C49A \\sim C50A \\sim C45A: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C20 \\sim C17 \\sim C18 \\sim C19: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
Uanis(B1) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
4. Others
 Sof(C46A)=Sof(H46A)=Sof(C47A)=Sof(H47A)=Sof(C48A)=Sof(H48A)=Sof(C49A)=
 Sof(H49A)=Sof(C50A)=Sof(H50A)=Sof(C45A)=Sof(H45A)=1-FVAR(1)
 Sof(C50)=Sof(H50)=Sof(C45)=Sof(H45)=Sof(C46)=Sof(H46)=Sof(C47)=Sof(H47)=
 Sof(C48)=Sof(H48)=Sof(C49)=Sof(H49)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C27(H27), C39(H39), C30(H30), C42(H42)
5.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C25(H25), C6(H6), C23(H23), C3(H3), C12(H12), C5(H5), C24(H24),
 C37(H37), C36(H36), C11(H11), C35(H35), C50(H50), C45(H45), C46(H46), C47(H47),
  C48(H48), C49(H49), C46A(H46A), C47A(H47A), C48A(H48A), C49A(H49A),
 C50A(H50A), C45A(H45A)
5.c Fitted hexagon refined as free rotating group:
 C50(C45,C46,C47,C48,C49), C46A(C47A,C48A,C49A,C50A,C45A)
5.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C29(H29A,H29B,H29C), C16(H16A,H16B,H16C), C28(H28A,H28B,
 H28C), C15(H15A,H15B,H15C), C40(H40A,H40B,H40C), C32(H32A,H32B,H32C), C44(H44A,
 H44B,H44C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C), C18(H18A,H18B,H18C),
 C14(H14A,H14B,H14C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Br1 Br 0.56029(7) 0.36107(6) 0.07373(3) 0.03141(13) Uani 1 1 d . . . . .
O1 O 0.6595(4) 0.2948(3) 0.2975(2) 0.0294(8) Uani 1 1 d . . . . .
N1 N 0.5726(4) 0.1994(4) 0.2105(2) 0.0239(9) Uani 1 1 d . . . . .
N2 N 0.4501(4) 0.4362(4) 0.2129(2) 0.0225(9) Uani 1 1 d . . . . .
C31 C 0.3255(7) 0.1885(6) 0.0893(4) 0.0536(19) Uani 1 1 d . . . . .
H31A H 0.366071 0.245342 0.058277 0.080 Uiso 1 1 calc R U . . .
H31B H 0.227701 0.233849 0.103406 0.080 Uiso 1 1 calc R U . . .
H31C H 0.340361 0.124853 0.062544 0.080 Uiso 1 1 calc R U . . .
C8 C 0.4354(5) 0.4508(5) 0.2859(3) 0.0242(10) Uani 1 1 d . . . . .
C26 C 0.7726(5) 0.0595(5) 0.1390(3) 0.0267(11) Uani 1 1 d . . . . .
C7 C 0.5424(5) 0.3884(5) 0.3255(3) 0.0284(11) Uani 1 1 d . . . . .
C27 C 0.8665(5) 0.1008(5) 0.1604(3) 0.0299(12) Uani 1 1 d . . . . .
H27 H 0.808380 0.172702 0.185599 0.036 Uiso 1 1 calc R U . . .
C9 C 0.3193(6) 0.5408(5) 0.3166(3) 0.0272(11) Uani 1 1 d . . . . .
H9 H 0.244425 0.582950 0.291186 0.033 Uiso 1 1 calc R U . . .
C33 C 0.4094(5) 0.5565(4) 0.1657(3) 0.0235(11) Uani 1 1 d . . . . .
C2 C 0.5979(5) 0.1378(5) 0.2820(3) 0.0268(11) Uani 1 1 d . . . . .
C25 C 0.8283(5) -0.0312(5) 0.0956(3) 0.0314(12) Uani 1 1 d . . . . .
H25 H 0.923963 -0.066497 0.080656 0.038 Uiso 1 1 calc R U . . .
C21 C 0.6314(5) 0.1088(4) 0.1609(3) 0.0228(10) Uani 1 1 d . . . . .
C6 C 0.6888(6) 0.1148(5) 0.3889(3) 0.0349(13) Uani 1 1 d . . . . .
H6 H 0.721936 0.147438 0.415751 0.042 Uiso 1 1 calc R U . . .
C1 C 0.6475(5) 0.1810(5) 0.3239(3) 0.0296(12) Uani 1 1 d . . . . .
C4 C 0.6329(5) -0.0463(5) 0.3755(3) 0.0318(12) Uani 1 1 d . . . . .
C23 C 0.6077(6) -0.0180(5) 0.0946(3) 0.0314(12) Uani 1 1 d . . . . .
H23 H 0.552097 -0.043937 0.078427 0.038 Uiso 1 1 calc R U . . .
C3 C 0.5926(5) 0.0232(5) 0.3101(3) 0.0287(11) Uani 1 1 d . . . . .
H3 H 0.559756 -0.009335 0.283030 0.034 Uiso 1 1 calc R U . . .
C22 C 0.5466(5) 0.0723(5) 0.1385(3) 0.0269(11) Uani 1 1 d . . . . .
C38 C 0.2809(5) 0.6101(5) 0.1436(3) 0.0285(11) Uani 1 1 d . . . . .
C39 C 0.1826(5) 0.5479(6) 0.1613(3) 0.0363(14) Uani 1 1 d . . . . .
H39 H 0.220978 0.467997 0.194410 0.044 Uiso 1 1 calc R U . . .
C12 C 0.5345(6) 0.4188(5) 0.3906(3) 0.0347(13) Uani 1 1 d . . . . .
H12 H 0.608929 0.376247 0.416286 0.042 Uiso 1 1 calc R U . . .
C5 C 0.6821(6) 0.0010(5) 0.4153(3) 0.0362(13) Uani 1 1 d . . . . .
H5 H 0.710801 -0.044894 0.460202 0.043 Uiso 1 1 calc R U . . .
C24 C 0.7469(6) -0.0705(5) 0.0741(3) 0.0324(12) Uani 1 1 d . . . . .
H24 H 0.786439 -0.133375 0.045358 0.039 Uiso 1 1 calc R U . . .
C37 C 0.2464(6) 0.7273(5) 0.1004(3) 0.0360(14) Uani 1 1 d . . . . .
H37 H 0.161403 0.765236 0.083916 0.043 Uiso 1 1 calc R U . . .
C29 C 0.9534(6) -0.0008(6) 0.2139(3) 0.0421(15) Uani 1 1 d . . . . .
H29A H 0.894041 -0.023783 0.256951 0.063 Uiso 1 1 calc R U . . .
H29B H 1.010412 0.029211 0.228305 0.063 Uiso 1 1 calc R U . . .
H29C H 1.011492 -0.072788 0.190604 0.063 Uiso 1 1 calc R U . . .
C16 C 0.6640(7) -0.2331(6) 0.4771(3) 0.0468(16) Uani 1 1 d . . . . .
H16A H 0.755219 -0.241709 0.479053 0.070 Uiso 1 1 calc R U . . .
H16B H 0.659553 -0.314307 0.490549 0.070 Uiso 1 1 calc R U . . .
H16C H 0.596876 -0.179877 0.511034 0.070 Uiso 1 1 calc R U . . .
C34 C 0.4985(6) 0.6168(5) 0.1456(3) 0.0303(12) Uani 1 1 d . . . . .
B1 B 0.5254(6) 0.3274(6) 0.1795(3) 0.0239(11) Uani 1 1 d . U . . .
C30 C 0.3918(6) 0.1281(6) 0.1574(3) 0.0370(14) Uani 1 1 d . . . . .
H30 H 0.365404 0.193260 0.186901 0.044 Uiso 1 1 calc R U . . .
C13 C 0.6331(6) -0.1759(6) 0.3997(3) 0.0404(14) Uani 1 1 d . . . . .
C36 C 0.3317(6) 0.7896(5) 0.0808(3) 0.0414(14) Uani 1 1 d . . . . .
H36 H 0.304542 0.869981 0.052646 0.050 Uiso 1 1 calc R U . . .
C17 C 0.1751(6) 0.6681(6) 0.4157(4) 0.0423(14) Uani 1 1 d . U . . .
C10 C 0.3083(6) 0.5719(5) 0.3829(3) 0.0305(12) Uani 1 1 d . . . . .
C11 C 0.4183(6) 0.5113(5) 0.4188(3) 0.0356(13) Uani 1 1 d . . . . .
H11 H 0.414711 0.532918 0.463176 0.043 Uiso 1 1 calc R U . . .
C28 C 0.9562(7) 0.1434(7) 0.0937(4) 0.0486(17) Uani 1 1 d . . . . .
H28A H 1.023034 0.072252 0.071683 0.073 Uiso 1 1 calc R U . . .
H28B H 1.003646 0.182383 0.108702 0.073 Uiso 1 1 calc R U . . .
H28C H 0.899298 0.202643 0.058298 0.073 Uiso 1 1 calc R U . . .
C15 C 0.7436(7) -0.2587(6) 0.3463(4) 0.0503(17) Uani 1 1 d . . . . .
H15A H 0.720468 -0.227139 0.297315 0.075 Uiso 1 1 calc R U . . .
H15B H 0.748186 -0.343008 0.361929 0.075 Uiso 1 1 calc R U . . .
H15C H 0.832034 -0.258235 0.345814 0.075 Uiso 1 1 calc R U . . .
C42 C 0.6359(6) 0.5606(6) 0.1683(3) 0.0388(14) Uani 1 1 d . . . . .
H42 H 0.651931 0.474169 0.193273 0.047 Uiso 1 1 calc R U . . .
C40 C 0.0418(6) 0.6247(6) 0.2002(4) 0.0479(16) Uani 1 1 d . . . . .
H40A H 0.051184 0.638564 0.245741 0.072 Uiso 1 1 calc R U . . .
H40B H -0.017997 0.580436 0.210626 0.072 Uiso 1 1 calc R U . . .
H40C H 0.002513 0.704044 0.168879 0.072 Uiso 1 1 calc R U . . .
C32 C 0.3350(7) 0.0325(7) 0.2026(4) 0.0501(17) Uani 1 1 d . . . . .
H32A H 0.235763 0.072204 0.214115 0.075 Uiso 1 1 calc R U . . .
H32B H 0.372849 -0.003151 0.247741 0.075 Uiso 1 1 calc R U . . .
H32C H 0.360237 -0.032715 0.174820 0.075 Uiso 1 1 calc R U . . .
C44 C 0.7508(7) 0.5560(7) 0.1033(4) 0.0566(19) Uani 1 1 d . . . . .
H44A H 0.745535 0.514021 0.068205 0.085 Uiso 1 1 calc R U . . .
H44B H 0.838706 0.511023 0.120024 0.085 Uiso 1 1 calc R U . . .
H44C H 0.741659 0.639899 0.080062 0.085 Uiso 1 1 calc R U . . .
C41 C 0.1681(7) 0.5197(7) 0.0913(4) 0.0537(18) Uani 1 1 d . . . . .
H41A H 0.127389 0.596984 0.058742 0.081 Uiso 1 1 calc R U . . .
H41B H 0.109734 0.473645 0.103855 0.081 Uiso 1 1 calc R U . . .
H41C H 0.258029 0.470514 0.066999 0.081 Uiso 1 1 calc R U . . .
C35 C 0.4564(7) 0.7333(5) 0.1029(3) 0.0431(15) Uani 1 1 d . . . . .
H35 H 0.515914 0.775325 0.088475 0.052 Uiso 1 1 calc R U . . .
C43 C 0.6384(8) 0.6310(7) 0.2236(4) 0.0539(18) Uani 1 1 d . . . . .
H43A H 0.632424 0.713575 0.199094 0.081 Uiso 1 1 calc R U . . .
H43B H 0.723259 0.586253 0.243386 0.081 Uiso 1 1 calc R U . . .
H43C H 0.560963 0.637430 0.263195 0.081 Uiso 1 1 calc R U . . .
C18 C 0.1882(8) 0.7097(8) 0.4790(4) 0.071(2) Uani 1 1 d . U . . .
H18A H 0.228103 0.637716 0.515239 0.106 Uiso 1 1 calc R U . . .
H18B H 0.098107 0.762691 0.501020 0.106 Uiso 1 1 calc R U . . .
H18C H 0.246977 0.755623 0.462051 0.106 Uiso 1 1 calc R U . . .
C14 C 0.4935(7) -0.1744(6) 0.3984(4) 0.0549(19) Uani 1 1 d . . . . .
H14A H 0.423301 -0.122538 0.432160 0.082 Uiso 1 1 calc R U . . .
H14B H 0.496811 -0.258393 0.413081 0.082 Uiso 1 1 calc R U . . .
H14C H 0.471859 -0.141421 0.349197 0.082 Uiso 1 1 calc R U . . .
C19 C 0.1204(10) 0.7801(8) 0.3589(4) 0.087(3) Uani 1 1 d . U . . .
H19A H 0.185761 0.819228 0.340700 0.130 Uiso 1 1 calc R U . . .
H19B H 0.033752 0.838538 0.380488 0.130 Uiso 1 1 calc R U . . .
H19C H 0.106173 0.755035 0.318556 0.130 Uiso 1 1 calc R U . . .
C50 C 0.9786(8) 0.2389(13) 0.3258(5) 0.060(3) Uani 0.59(2) 1 d G U P A 1
H50 H 0.897436 0.263681 0.307216 0.072 Uiso 0.59(2) 1 calc R U P A 1
C45 C 1.0300(10) 0.1240(10) 0.3688(6) 0.057(3) Uani 0.59(2) 1 d G U P A 1
H45 H 0.984006 0.070271 0.379609 0.069 Uiso 0.59(2) 1 calc R U P A 1
C46 C 1.1487(10) 0.0878(7) 0.3959(6) 0.058(3) Uani 0.59(2) 1 d G U P A 1
H46 H 1.183823 0.009307 0.425309 0.069 Uiso 0.59(2) 1 calc R U P A 1
C47 C 1.2159(8) 0.1665(10) 0.3801(6) 0.061(3) Uani 0.59(2) 1 d G U P A 1
H47 H 1.297072 0.141751 0.398617 0.074 Uiso 0.59(2) 1 calc R U P A 1
C48 C 1.1645(10) 0.2814(9) 0.3371(7) 0.064(3) Uani 0.59(2) 1 d G U P A 1
H48 H 1.210504 0.335161 0.326224 0.077 Uiso 0.59(2) 1 calc R U P A 1
C49 C 1.0458(10) 0.3176(11) 0.3099(6) 0.070(4) Uani 0.59(2) 1 d G U P A 1
H49 H 1.010687 0.396128 0.280523 0.084 Uiso 0.59(2) 1 calc R U P A 1
C20 C 0.0721(8) 0.6090(8) 0.4429(5) 0.074(2) Uani 1 1 d . U . . .
H20A H 0.058850 0.584009 0.402265 0.111 Uiso 1 1 calc R U . . .
H20B H -0.014601 0.668315 0.463772 0.111 Uiso 1 1 calc R U . . .
H20C H 0.105729 0.536608 0.480089 0.111 Uiso 1 1 calc R U . . .
C46A C 1.127(2) 0.1057(14) 0.3704(10) 0.070(4) Uani 0.41(2) 1 d G U P A 2
H46A H 1.155142 0.018840 0.381773 0.084 Uiso 0.41(2) 1 calc R U P A 2
C47A C 1.2057(16) 0.1605(15) 0.3807(8) 0.070(5) Uani 0.41(2) 1 d G U P A 2
H47A H 1.288209 0.111037 0.399101 0.084 Uiso 0.41(2) 1 calc R U P A 2
C48A C 1.1641(16) 0.2876(16) 0.3641(10) 0.070(4) Uani 0.41(2) 1 d G U P A 2
H48A H 1.218134 0.325006 0.371171 0.084 Uiso 0.41(2) 1 calc R U P A 2
C49A C 1.0434(17) 0.3599(14) 0.3373(10) 0.075(5) Uani 0.41(2) 1 d G U P A 2
H49A H 1.014993 0.446779 0.325912 0.090 Uiso 0.41(2) 1 calc R U P A 2
C50A C 0.9644(13) 0.305(2) 0.3270(8) 0.073(5) Uani 0.41(2) 1 d G U P A 2
H50A H 0.881925 0.354584 0.308583 0.087 Uiso 0.41(2) 1 calc R U P A 2
C45A C 1.0060(17) 0.178(2) 0.3435(10) 0.066(4) Uani 0.41(2) 1 d G U P A 2
H45A H 0.951997 0.140615 0.336513 0.080 Uiso 0.41(2) 1 calc R U 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
Br1 B1 1.948(6) . ?
O1 C7 1.400(6) . ?
O1 C1 1.406(6) . ?
N1 C2 1.426(6) . ?
N1 C21 1.478(6) . ?
N1 B1 1.432(7) . ?
N2 C8 1.429(6) . ?
N2 C33 1.463(6) . ?
N2 B1 1.449(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C30 1.530(9) . ?
C8 C7 1.397(7) . ?
C8 C9 1.392(7) . ?
C26 C27 1.517(7) . ?
C26 C25 1.397(7) . ?
C26 C21 1.400(7) . ?
C7 C12 1.377(7) . ?
C27 H27 1.0000 . ?
C27 C29 1.532(8) . ?
C27 C28 1.535(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.395(7) . ?
C33 C38 1.414(7) . ?
C33 C34 1.399(7) . ?
C2 C1 1.398(7) . ?
C2 C3 1.387(7) . ?
C25 H25 0.9500 . ?
C25 C24 1.378(8) . ?
C21 C22 1.397(7) . ?
C6 H6 0.9500 . ?
C6 C1 1.375(7) . ?
C6 C5 1.382(8) . ?
C4 C3 1.388(8) . ?
C4 C5 1.399(8) . ?
C4 C13 1.533(8) . ?
C23 H23 0.9500 . ?
C23 C22 1.397(7) . ?
C23 C24 1.379(8) . ?
C3 H3 0.9500 . ?
C22 C30 1.526(7) . ?
C38 C39 1.509(8) . ?
C38 C37 1.402(7) . ?
C39 H39 1.0000 . ?
C39 C40 1.540(8) . ?
C39 C41 1.546(8) . ?
C12 H12 0.9500 . ?
C12 C11 1.390(8) . ?
C5 H5 0.9500 . ?
C24 H24 0.9500 . ?
C37 H37 0.9500 . ?
C37 C36 1.382(8) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C13 1.536(8) . ?
C34 C42 1.503(8) . ?
C34 C35 1.394(8) . ?
C30 H30 1.0000 . ?
C30 C32 1.534(9) . ?
C13 C15 1.553(8) . ?
C13 C14 1.546(8) . ?
C36 H36 0.9500 . ?
C36 C35 1.375(9) . ?
C17 C10 1.537(8) . ?
C17 C18 1.507(9) . ?
C17 C19 1.514(10) . ?
C17 C20 1.520(10) . ?
C10 C11 1.379(8) . ?
C11 H11 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C42 H42 1.0000 . ?
C42 C44 1.533(8) . ?
C42 C43 1.554(8) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C35 H35 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C50 H50 0.9500 . ?
C50 C45 1.3900 . ?
C50 C49 1.3900 . ?
C45 H45 0.9500 . ?
C45 C46 1.3900 . ?
C46 H46 0.9500 . ?
C46 C47 1.3900 . ?
C47 H47 0.9500 . ?
C47 C48 1.3900 . ?
C48 H48 0.9500 . ?
C48 C49 1.3900 . ?
C49 H49 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C46A H46A 0.9500 . ?
C46A C47A 1.3900 . ?
C46A C45A 1.3900 . ?
C47A H47A 0.9500 . ?
C47A C48A 1.3900 . ?
C48A H48A 0.9500 . ?
C48A C49A 1.3900 . ?
C49A H49A 0.9500 . ?
C49A C50A 1.3900 . ?
C50A H50A 0.9500 . ?
C50A C45A 1.3900 . ?
C45A H45A 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
C7 O1 C1 109.7(4) . . ?
C2 N1 C21 109.6(4) . . ?
C2 N1 B1 131.0(4) . . ?
B1 N1 C21 118.3(4) . . ?
C8 N2 C33 110.0(4) . . ?
C8 N2 B1 129.7(4) . . ?
B1 N2 C33 118.4(4) . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
C7 C8 N2 121.9(5) . . ?
C9 C8 N2 120.4(4) . . ?
C9 C8 C7 117.1(5) . . ?
C25 C26 C27 119.1(5) . . ?
C25 C26 C21 118.0(5) . . ?
C21 C26 C27 122.8(5) . . ?
C8 C7 O1 118.9(5) . . ?
C12 C7 O1 120.0(5) . . ?
C12 C7 C8 121.0(5) . . ?
C26 C27 H27 107.6 . . ?
C26 C27 C29 111.1(5) . . ?
C26 C27 C28 111.8(5) . . ?
C29 C27 H27 107.6 . . ?
C29 C27 C28 110.9(5) . . ?
C28 C27 H27 107.6 . . ?
C8 C9 H9 118.6 . . ?
C8 C9 C10 122.8(5) . . ?
C10 C9 H9 118.6 . . ?
C38 C33 N2 119.6(4) . . ?
C34 C33 N2 118.4(5) . . ?
C34 C33 C38 122.0(5) . . ?
C1 C2 N1 121.8(5) . . ?
C3 C2 N1 121.8(5) . . ?
C3 C2 C1 115.8(5) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 C26 121.2(5) . . ?
C24 C25 H25 119.4 . . ?
C26 C21 N1 118.3(4) . . ?
C22 C21 N1 119.9(4) . . ?
C22 C21 C26 121.8(5) . . ?
C1 C6 H6 119.9 . . ?
C1 C6 C5 120.2(5) . . ?
C5 C6 H6 119.9 . . ?
C2 C1 O1 118.7(5) . . ?
C6 C1 O1 118.7(5) . . ?
C6 C1 C2 122.5(5) . . ?
C3 C4 C5 118.5(5) . . ?
C3 C4 C13 119.8(5) . . ?
C5 C4 C13 121.5(5) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C24 C23 C22 121.6(5) . . ?
C2 C3 C4 123.5(5) . . ?
C2 C3 H3 118.3 . . ?
C4 C3 H3 118.3 . . ?
C21 C22 C30 123.7(5) . . ?
C23 C22 C21 117.7(5) . . ?
C23 C22 C30 118.5(5) . . ?
C33 C38 C39 124.4(5) . . ?
C37 C38 C33 116.7(5) . . ?
C37 C38 C39 118.8(5) . . ?
C38 C39 H39 108.0 . . ?
C38 C39 C40 112.6(5) . . ?
C38 C39 C41 110.2(5) . . ?
C40 C39 H39 108.0 . . ?
C40 C39 C41 109.9(5) . . ?
C41 C39 H39 108.0 . . ?
C7 C12 H12 119.8 . . ?
C7 C12 C11 120.4(5) . . ?
C11 C12 H12 119.8 . . ?
C6 C5 C4 119.5(5) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C25 C24 C23 119.7(5) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C38 C37 H37 118.8 . . ?
C36 C37 C38 122.4(6) . . ?
C36 C37 H37 118.8 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
C33 C34 C42 122.6(5) . . ?
C35 C34 C33 117.8(5) . . ?
C35 C34 C42 119.6(5) . . ?
N1 B1 Br1 114.3(4) . . ?
N1 B1 N2 131.3(5) . . ?
N2 B1 Br1 114.3(4) . . ?
C31 C30 H30 108.0 . . ?
C31 C30 C32 108.9(5) . . ?
C22 C30 C31 111.7(5) . . ?
C22 C30 H30 108.0 . . ?
C22 C30 C32 112.1(5) . . ?
C32 C30 H30 108.0 . . ?
C4 C13 C16 112.7(5) . . ?
C4 C13 C15 108.1(5) . . ?
C4 C13 C14 111.1(5) . . ?
C16 C13 C15 108.8(5) . . ?
C16 C13 C14 107.1(5) . . ?
C14 C13 C15 109.1(6) . . ?
C37 C36 H36 120.6 . . ?
C35 C36 C37 118.8(5) . . ?
C35 C36 H36 120.6 . . ?
C18 C17 C10 113.7(5) . . ?
C18 C17 C19 108.5(7) . . ?
C18 C17 C20 107.7(6) . . ?
C19 C17 C10 110.9(5) . . ?
C19 C17 C20 108.4(7) . . ?
C20 C17 C10 107.3(5) . . ?
C9 C10 C17 120.5(5) . . ?
C11 C10 C9 118.1(5) . . ?
C11 C10 C17 121.4(5) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 C12 120.5(5) . . ?
C10 C11 H11 119.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C34 C42 H42 107.8 . . ?
C34 C42 C44 112.3(5) . . ?
C34 C42 C43 110.4(5) . . ?
C44 C42 H42 107.8 . . ?
C44 C42 C43 110.7(5) . . ?
C43 C42 H42 107.8 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C34 C35 H35 118.9 . . ?
C36 C35 C34 122.3(6) . . ?
C36 C35 H35 118.9 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C45 C50 H50 120.0 . . ?
C45 C50 C49 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C45 H45 120.0 . . ?
C50 C45 C46 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.0 . . ?
C49 C48 H48 120.0 . . ?
C50 C49 H49 120.0 . . ?
C48 C49 C50 120.0 . . ?
C48 C49 H49 120.0 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C47A C46A H46A 120.0 . . ?
C47A C46A C45A 120.0 . . ?
C45A C46A H46A 120.0 . . ?
C46A C47A H47A 120.0 . . ?
C48A C47A C46A 120.0 . . ?
C48A C47A H47A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C49A C48A C47A 120.0 . . ?
C49A C48A H48A 120.0 . . ?
C48A C49A H49A 120.0 . . ?
C50A C49A C48A 120.0 . . ?
C50A C49A H49A 120.0 . . ?
C49A C50A H50A 120.0 . . ?
C49A C50A C45A 120.0 . . ?
C45A C50A H50A 120.0 . . ?
C46A C45A H45A 120.0 . . ?
C50A C45A C46A 120.0 . . ?
C50A C45A H45A 120.0 . . ?

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 C7 C12 C11 -179.8(5) . . . . ?
N1 C2 C1 O1 6.5(7) . . . . ?
N1 C2 C1 C6 -171.5(5) . . . . ?
N1 C2 C3 C4 171.7(5) . . . . ?
N1 C21 C22 C23 -176.8(5) . . . . ?
N1 C21 C22 C30 5.0(8) . . . . ?
N2 C8 C7 O1 -10.3(7) . . . . ?
N2 C8 C7 C12 168.8(5) . . . . ?
N2 C8 C9 C10 -169.9(5) . . . . ?
N2 C33 C38 C39 -4.3(8) . . . . ?
N2 C33 C38 C37 178.0(4) . . . . ?
N2 C33 C34 C42 2.4(8) . . . . ?
N2 C33 C34 C35 -177.7(5) . . . . ?
C8 N2 C33 C38 -102.4(5) . . . . ?
C8 N2 C33 C34 75.7(5) . . . . ?
C8 N2 B1 Br1 -162.6(4) . . . . ?
C8 N2 B1 N1 21.1(10) . . . . ?
C8 C7 C12 C11 1.1(9) . . . . ?
C8 C9 C10 C17 -177.3(5) . . . . ?
C8 C9 C10 C11 0.9(8) . . . . ?
C26 C25 C24 C23 1.2(8) . . . . ?
C26 C21 C22 C23 1.5(8) . . . . ?
C26 C21 C22 C30 -176.6(5) . . . . ?
C7 O1 C1 C2 94.1(5) . . . . ?
C7 O1 C1 C6 -87.8(6) . . . . ?
C7 C8 C9 C10 1.6(8) . . . . ?
C7 C12 C11 C10 1.5(9) . . . . ?
C27 C26 C25 C24 -179.2(5) . . . . ?
C27 C26 C21 N1 -3.8(7) . . . . ?
C27 C26 C21 C22 177.8(5) . . . . ?
C9 C8 C7 O1 178.3(5) . . . . ?
C9 C8 C7 C12 -2.6(8) . . . . ?
C9 C10 C11 C12 -2.4(9) . . . . ?
C33 N2 C8 C7 -126.6(5) . . . . ?
C33 N2 C8 C9 44.5(6) . . . . ?
C33 N2 B1 Br1 -0.2(6) . . . . ?
C33 N2 B1 N1 -176.5(5) . . . . ?
C33 C38 C39 C40 124.4(6) . . . . ?
C33 C38 C39 C41 -112.5(6) . . . . ?
C33 C38 C37 C36 -1.1(8) . . . . ?
C33 C34 C42 C44 125.1(6) . . . . ?
C33 C34 C42 C43 -110.9(6) . . . . ?
C33 C34 C35 C36 0.4(9) . . . . ?
C2 N1 C21 C26 -74.7(6) . . . . ?
C2 N1 C21 C22 103.7(5) . . . . ?
C2 N1 B1 Br1 162.0(4) . . . . ?
C2 N1 B1 N2 -21.7(10) . . . . ?
C25 C26 C27 C29 -69.5(6) . . . . ?
C25 C26 C27 C28 54.9(7) . . . . ?
C25 C26 C21 N1 176.3(4) . . . . ?
C25 C26 C21 C22 -2.1(8) . . . . ?
C21 N1 C2 C1 133.1(5) . . . . ?
C21 N1 C2 C3 -37.9(6) . . . . ?
C21 N1 B1 Br1 -4.5(6) . . . . ?
C21 N1 B1 N2 171.8(5) . . . . ?
C21 C26 C27 C29 110.6(6) . . . . ?
C21 C26 C27 C28 -124.9(6) . . . . ?
C21 C26 C25 C24 0.7(8) . . . . ?
C21 C22 C30 C31 119.3(6) . . . . ?
C21 C22 C30 C32 -118.2(6) . . . . ?
C1 O1 C7 C8 -91.8(6) . . . . ?
C1 O1 C7 C12 89.0(6) . . . . ?
C1 C2 C3 C4 0.2(8) . . . . ?
C1 C6 C5 C4 -0.1(8) . . . . ?
C23 C22 C30 C31 -58.8(7) . . . . ?
C23 C22 C30 C32 63.7(7) . . . . ?
C3 C2 C1 O1 178.0(4) . . . . ?
C3 C2 C1 C6 0.0(8) . . . . ?
C3 C4 C5 C6 0.3(8) . . . . ?
C3 C4 C13 C16 -173.2(5) . . . . ?
C3 C4 C13 C15 66.5(7) . . . . ?
C3 C4 C13 C14 -53.1(7) . . . . ?
C22 C23 C24 C25 -1.7(9) . . . . ?
C38 C33 C34 C42 -179.6(5) . . . . ?
C38 C33 C34 C35 0.4(8) . . . . ?
C38 C37 C36 C35 1.9(9) . . . . ?
C39 C38 C37 C36 -179.0(5) . . . . ?
C5 C6 C1 O1 -178.0(5) . . . . ?
C5 C6 C1 C2 -0.1(9) . . . . ?
C5 C4 C3 C2 -0.4(8) . . . . ?
C5 C4 C13 C16 11.7(8) . . . . ?
C5 C4 C13 C15 -108.6(6) . . . . ?
C5 C4 C13 C14 131.8(6) . . . . ?
C24 C23 C22 C21 0.4(8) . . . . ?
C24 C23 C22 C30 178.6(5) . . . . ?
C37 C38 C39 C40 -57.9(7) . . . . ?
C37 C38 C39 C41 65.2(7) . . . . ?
C37 C36 C35 C34 -1.5(9) . . . . ?
C34 C33 C38 C39 177.7(5) . . . . ?
C34 C33 C38 C37 0.0(8) . . . . ?
B1 N1 C2 C1 -34.2(8) . . . . ?
B1 N1 C2 C3 154.7(6) . . . . ?
B1 N1 C21 C26 94.5(6) . . . . ?
B1 N1 C21 C22 -87.1(6) . . . . ?
B1 N2 C8 C7 36.9(8) . . . . ?
B1 N2 C8 C9 -152.0(6) . . . . ?
B1 N2 C33 C38 92.1(6) . . . . ?
B1 N2 C33 C34 -89.9(6) . . . . ?
C13 C4 C3 C2 -175.6(5) . . . . ?
C13 C4 C5 C6 175.5(5) . . . . ?
C17 C10 C11 C12 175.7(6) . . . . ?
C42 C34 C35 C36 -179.6(6) . . . . ?
C35 C34 C42 C44 -54.9(8) . . . . ?
C35 C34 C42 C43 69.2(7) . . . . ?
C18 C17 C10 C9 -168.3(6) . . . . ?
C18 C17 C10 C11 13.6(9) . . . . ?
C19 C17 C10 C9 -45.7(8) . . . . ?
C19 C17 C10 C11 136.3(7) . . . . ?
C50 C45 C46 C47 0.0 . . . . ?
C45 C50 C49 C48 0.0 . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
C49 C50 C45 C46 0.0 . . . . ?
C20 C17 C10 C9 72.6(7) . . . . ?
C20 C17 C10 C11 -105.4(7) . . . . ?
C46A C47A C48A C49A 0.0 . . . . ?
C47A C46A C45A C50A 0.0 . . . . ?
C47A C48A C49A C50A 0.0 . . . . ?
C48A C49A C50A C45A 0.0 . . . . ?
C49A C50A C45A C46A 0.0 . . . . ?
C45A C46A C47A C48A 0.0 . . . . ?

_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 1.513
_oxdiff_exptl_absorpt_empirical_full_min 0.680
_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 0.7010(13) 2668 13420 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.2990(13) 0 13420 nmt -1.0007 0.0007 0.0010 -0.0003 -1.0007 0.0008 -0.6298
-0.5731 1.0005

_twin_special_details            
;
Component 2 rotated by 179.9572° 
around [0.00 0.00 1.00] (reciprocal) or [-0.29 -0.26 0.92] (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_4
_database_code_depnum_ccdc_archive 'CCDC 2301636'
loop_
_audit_author_name
_audit_author_address
'Jamie Hicks'
;Australian National University
Australia
;
_audit_update_record             
;
2023-10-17 deposited with the CCDC.	2023-11-09 downloaded from the CCDC.
;
_audit_creation_date             2023-10-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H74 B Li N2 O3, C3 H7'
_chemical_formula_sum            'C55 H81 B Li N2 O3'
_chemical_formula_weight         835.96
_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'
Li Li 0.0008 0.0003 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.7476(2)
_cell_length_b                   17.0185(3)
_cell_length_c                   26.4191(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.504(2)
_cell_angle_gamma                90
_cell_volume                     5236.64(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5535
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      71.8400
_cell_measurement_theta_min      4.2500
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.897
_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81345
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.060
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1828
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            19495
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.778
_diffrn_reflns_theta_min         3.947
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     20.00  99.00   1.00   20.00    --   36.95  57.00 150.00   79
  2  ω     43.00 106.00   1.00   20.00    --   36.95  19.00  90.00   63
  3  ω    -27.00  63.00   1.00   20.00    --   36.95 -19.00-120.00   90
  4  ω      8.00  37.00   1.00   20.00    --   36.95  19.00  90.00   29
  5  ω     35.00  88.00   1.00   20.00    --   36.95-125.00  90.00   53
  6  ω     92.00 169.00   1.00  120.00    --  111.00  38.00  60.00   77
  7  ω     43.00 100.00   1.00  120.00    --  111.00 -92.00-120.00   57
  8  ω     87.00 178.00   1.00  120.00    --  111.00  25.00 120.00   91
  9  ω     43.00 100.00   1.00  120.00    --  111.00 -92.00  60.00   57
 10  ω    104.00 177.00   1.00  120.00    --  111.00 111.00 -60.00   73
 11  ω    104.00 172.00   1.00  120.00    --  111.00 111.00 150.00   68
 12  ω     45.00  90.00   1.00  120.00    --  111.00 -92.00 120.00   45
 13  ω    119.00 149.00   1.00  120.00    --  111.00 111.00  60.00   30
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7575
_reflns_number_total             10266
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         10266
_refine_ls_number_restraints     294
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0644
_refine_ls_restrained_S_all      1.054
_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)+(0.0960P)²+1.0606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1666
_refine_ls_wR_factor_ref         0.1838
_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. Restrained distances
 C46-C45 = C47-C46 = C48-C47 = C50-C49 = C51-C50 = C52-C51
 1.5 with sigma of 0.008
 O3-C52 = O3-C49 = O2-C48 = O2-C45
 1.4 with sigma of 0.008
 C49A-C50A = C50A-C51A = C51A-C52A
 1.5 with sigma of 0.008
 O3-C52A = O3-C49A
 1.4 with sigma of 0.02
 O2-C45A = O2-C48A
 1.4 with sigma of 0.008
 C48A-C47A = C46A-C45A = C47A-C46A
 1.5 with sigma of 0.008
 C54-C53 = C55-C54 = C54A-C53A = C55A-C54A = C55_$1-C55 = C55A_$1-C55A
 1.53 with sigma of 0.008
 C53-C55 = C53A-C55A = C54-C55_$1 = C54A-C55A_$1
 2.5 with sigma of 0.008
3. Uiso/Uaniso restraints and constraints
O2 \\sim C45A \\sim C45 \\sim C46A \\sim C46 \\sim C47A \\sim C47 \\sim C48A
\\sim C48: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
within 2A
C52 \\sim O3 \\sim C52A \\sim C51 \\sim C51A \\sim C50 \\sim C50A \\sim C49
\\sim C49A: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
within 2A
C53A \\sim C54A \\sim C55A: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
C53 \\sim C54 \\sim C55: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01 within 2A
4. Others
 Sof(C46A)=Sof(H46C)=Sof(H46D)=Sof(C47A)=Sof(H47C)=Sof(H47D)=Sof(C45A)=
 Sof(H45C)=Sof(H45D)=Sof(C48A)=Sof(H48C)=Sof(H48D)=1-FVAR(1)
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(C47)=Sof(H47A)=
 Sof(H47B)=Sof(C46)=Sof(H46A)=Sof(H46B)=FVAR(1)
 Sof(C50A)=Sof(H50C)=Sof(H50D)=Sof(C49A)=Sof(H49C)=Sof(H49D)=Sof(C52A)=
 Sof(H52C)=Sof(H52D)=Sof(C51A)=Sof(H51C)=Sof(H51D)=1-FVAR(2)
 Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(C51)=Sof(H51A)=
 Sof(H51B)=Sof(C50)=Sof(H50A)=Sof(H50B)=FVAR(2)
 Sof(C54A)=Sof(H54C)=Sof(H54D)=Sof(C55A)=Sof(H55C)=Sof(H55D)=Sof(C53A)=
 Sof(H53D)=Sof(H53E)=Sof(H53F)=1-FVAR(3)
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(C54)=
 Sof(H54A)=Sof(H54B)=FVAR(3)
5.a Ternary CH refined with riding coordinates:
 C30(H30), C27(H27), C39(H39), C42(H42)
5.b Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C48(H48A,H48B), C52(H52A,H52B), C49(H49A,H49B), C51(H51A,
 H51B), C50(H50A,H50B), C47(H47A,H47B), C46(H46A,H46B), C50A(H50C,H50D),
 C49A(H49C,H49D), C52A(H52C,H52D), C51A(H51C,H51D), C46A(H46C,H46D), C47A(H47C,
 H47D), C45A(H45C,H45D), C48A(H48C,H48D), C55(H55A,H55B), C54(H54A,H54B),
 C54A(H54C,H54D), C55A(H55C,H55D)
5.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C2(H2), C5(H5), C23(H23), C11(H11), C4(H4), C25(H25), C24(H24),
 C10(H10), C37(H37), C35(H35), C36(H36)
5.d Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C28(H28A,H28B,H28C), C31(H31A,H31B,H31C), C41(H41A,H41B,
 H41C), C32(H32A,H32B,H32C), C29(H29A,H29B,H29C), C14(H14A,H14B,H14C), C18(H18A,
 H18B,H18C), C44(H44A,H44B,H44C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C),
 C15(H15A,H15B,H15C), C43(H43A,H43B,H43C), C16(H16A,H16B,H16C), C53(H53A,H53B,
 H53C), C53A(H53D,H53E,H53F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.46266(11) 0.67627(8) 0.25894(5) 0.0340(3) Uani 1 1 d . . . . .
N1 N 0.51425(12) 0.54828(9) 0.19378(6) 0.0287(3) Uani 1 1 d . . . . .
N2 N 0.49319(13) 0.52048(9) 0.28934(6) 0.0324(3) Uani 1 1 d . . . . .
O3 O 0.34151(17) 0.55941(11) 0.38194(8) 0.0606(5) Uani 1 1 d D U . . .
O2 O 0.34894(17) 0.38603(11) 0.36711(7) 0.0596(4) Uani 1 1 d D U . . .
C1 C 0.53295(15) 0.62730(10) 0.18220(7) 0.0286(4) Uani 1 1 d . . . . .
C21 C 0.56189(16) 0.49382(10) 0.15993(7) 0.0296(4) Uani 1 1 d . . . . .
C7 C 0.56647(16) 0.57830(11) 0.31163(7) 0.0317(4) Uani 1 1 d . . . . .
C6 C 0.50420(16) 0.69037(11) 0.21291(8) 0.0322(4) Uani 1 1 d . . . . .
C12 C 0.55181(16) 0.65771(11) 0.29771(7) 0.0327(4) Uani 1 1 d . . . . .
C26 C 0.67761(16) 0.47166(11) 0.17252(8) 0.0327(4) Uani 1 1 d . . . . .
C8 C 0.65301(17) 0.56122(11) 0.35189(8) 0.0352(4) Uani 1 1 d . . . . .
H8 H 0.664561 0.508100 0.362356 0.042 Uiso 1 1 calc R U . . .
C2 C 0.58269(16) 0.64837(11) 0.13854(7) 0.0326(4) Uani 1 1 d . . . . .
H2 H 0.602484 0.607665 0.116680 0.039 Uiso 1 1 calc R U . . .
C22 C 0.49778(17) 0.46952(11) 0.11412(8) 0.0340(4) Uani 1 1 d . . . . .
C33 C 0.36648(16) 0.44310(11) 0.22243(8) 0.0330(4) Uani 1 1 d . . . . .
C3 C 0.60460(18) 0.72619(11) 0.12560(8) 0.0360(4) Uani 1 1 d . . . . .
C5 C 0.52126(18) 0.76743(11) 0.19936(8) 0.0386(4) Uani 1 1 d . . . . .
H5 H 0.498616 0.808521 0.220243 0.046 Uiso 1 1 calc R U . . .
C38 C 0.39376(18) 0.36232(12) 0.22391(8) 0.0369(4) Uani 1 1 d . . . . .
C9 C 0.72294(18) 0.61919(12) 0.37721(8) 0.0376(4) Uani 1 1 d . . . . .
C23 C 0.55201(19) 0.42352(12) 0.08042(8) 0.0396(4) Uani 1 1 d . . . . .
H23 H 0.509591 0.406062 0.049380 0.048 Uiso 1 1 calc R U . . .
C11 C 0.61846(18) 0.71607(11) 0.32268(8) 0.0382(4) Uani 1 1 d . . . . .
H11 H 0.606145 0.769353 0.312705 0.046 Uiso 1 1 calc R U . . .
C34 C 0.24998(17) 0.46541(12) 0.21156(9) 0.0380(4) Uani 1 1 d . . . . .
C30 C 0.37334(18) 0.49325(13) 0.09933(8) 0.0388(4) Uani 1 1 d . . . . .
H30 H 0.347300 0.520931 0.129170 0.047 Uiso 1 1 calc R U . . .
C27 C 0.74720(17) 0.49737(12) 0.22260(8) 0.0375(4) Uani 1 1 d . . . . .
H27 H 0.691460 0.510871 0.246805 0.045 Uiso 1 1 calc R U . . .
C4 C 0.5707(2) 0.78638(11) 0.15597(9) 0.0420(5) Uani 1 1 d . . . . .
H4 H 0.581156 0.839765 0.147147 0.050 Uiso 1 1 calc R U . . .
C25 C 0.72823(18) 0.42633(12) 0.13757(9) 0.0391(4) Uani 1 1 d . . . . .
H25 H 0.806347 0.411062 0.145315 0.047 Uiso 1 1 calc R U . . .
C39 C 0.51760(19) 0.33441(11) 0.23570(9) 0.0404(5) Uani 1 1 d . . . . .
H39 H 0.567839 0.381851 0.235729 0.048 Uiso 1 1 calc R U . . .
C24 C 0.6663(2) 0.40317(13) 0.09167(9) 0.0432(5) Uani 1 1 d . . . . .
H24 H 0.702534 0.373276 0.067952 0.052 Uiso 1 1 calc R U . . .
C10 C 0.70378(19) 0.69715(12) 0.36248(8) 0.0411(5) Uani 1 1 d . . . . .
H10 H 0.749188 0.737640 0.379672 0.049 Uiso 1 1 calc R U . . .
C37 C 0.3060(2) 0.30665(12) 0.21410(9) 0.0448(5) Uani 1 1 d . . . . .
H37 H 0.324832 0.252352 0.214708 0.054 Uiso 1 1 calc R U . . .
C35 C 0.16445(18) 0.40808(14) 0.20234(9) 0.0445(5) Uani 1 1 d . . . . .
H35 H 0.086326 0.423612 0.195177 0.053 Uiso 1 1 calc R U . . .
C17 C 0.8188(2) 0.59530(14) 0.41965(9) 0.0473(5) Uani 1 1 d . . . . .
C36 C 0.1922(2) 0.32921(14) 0.20353(10) 0.0483(5) Uani 1 1 d . . . . .
H36 H 0.133546 0.290690 0.197129 0.058 Uiso 1 1 calc R U . . .
C13 C 0.6666(2) 0.74088(13) 0.07855(9) 0.0456(5) Uani 1 1 d . . . . .
C40 C 0.5510(2) 0.27857(14) 0.19472(10) 0.0523(6) Uani 1 1 d . . . . .
H40A H 0.505386 0.230338 0.194523 0.079 Uiso 1 1 calc R U . . .
H40B H 0.632762 0.265600 0.202153 0.079 Uiso 1 1 calc R U . . .
H40C H 0.536284 0.304006 0.161221 0.079 Uiso 1 1 calc R U . . .
C42 C 0.21389(18) 0.55155(13) 0.21209(11) 0.0480(6) Uani 1 1 d . . . . .
H42 H 0.284807 0.584497 0.213987 0.058 Uiso 1 1 calc R U . . .
C28 C 0.8249(2) 0.43225(14) 0.24725(10) 0.0493(5) Uani 1 1 d . . . . .
H28A H 0.779266 0.384776 0.250598 0.074 Uiso 1 1 calc R U . . .
H28B H 0.860283 0.449294 0.281117 0.074 Uiso 1 1 calc R U . . .
H28C H 0.885043 0.420874 0.225853 0.074 Uiso 1 1 calc R U . . .
B1 B 0.46277(17) 0.51031(11) 0.23756(9) 0.0301(4) Uani 1 1 d . . . . .
C31 C 0.2966(2) 0.42078(15) 0.08758(10) 0.0497(5) Uani 1 1 d . . . . .
H31A H 0.314170 0.396105 0.055988 0.075 Uiso 1 1 calc R U . . .
H31B H 0.215829 0.436805 0.083480 0.075 Uiso 1 1 calc R U . . .
H31C H 0.310940 0.383163 0.115782 0.075 Uiso 1 1 calc R U . . .
C41 C 0.5417(2) 0.29713(16) 0.28850(10) 0.0561(6) Uani 1 1 d . . . . .
H41A H 0.525837 0.335373 0.314421 0.084 Uiso 1 1 calc R U . . .
H41B H 0.622374 0.281022 0.294882 0.084 Uiso 1 1 calc R U . . .
H41C H 0.492304 0.251028 0.290143 0.084 Uiso 1 1 calc R U . . .
C32 C 0.3582(2) 0.54983(16) 0.05388(10) 0.0539(6) Uani 1 1 d . . . . .
H32A H 0.399394 0.598842 0.063286 0.081 Uiso 1 1 calc R U . . .
H32B H 0.276394 0.561109 0.044390 0.081 Uiso 1 1 calc R U . . .
H32C H 0.389130 0.525733 0.024863 0.081 Uiso 1 1 calc R U . . .
C29 C 0.8188(2) 0.57080(14) 0.21616(12) 0.0563(6) Uani 1 1 d . . . . .
H29A H 0.871985 0.560270 0.191325 0.084 Uiso 1 1 calc R U . . .
H29B H 0.862434 0.584900 0.249079 0.084 Uiso 1 1 calc R U . . .
H29C H 0.767828 0.614316 0.203952 0.084 Uiso 1 1 calc R U . . .
C14 C 0.5943(3) 0.70871(15) 0.03058(9) 0.0577(7) Uani 1 1 d . . . . .
H14A H 0.586132 0.651678 0.033734 0.087 Uiso 1 1 calc R U . . .
H14B H 0.632269 0.720612 0.000584 0.087 Uiso 1 1 calc R U . . .
H14C H 0.518180 0.733269 0.026717 0.087 Uiso 1 1 calc R U . . .
C18 C 0.9059(2) 0.54387(17) 0.39628(12) 0.0601(7) Uani 1 1 d . . . . .
H18A H 0.866754 0.497821 0.379950 0.090 Uiso 1 1 calc R U . . .
H18B H 0.966083 0.526660 0.423224 0.090 Uiso 1 1 calc R U . . .
H18C H 0.940557 0.574328 0.370753 0.090 Uiso 1 1 calc R U . . .
C44 C 0.1331(2) 0.57621(17) 0.16407(12) 0.0610(7) Uani 1 1 d . . . . .
H44A H 0.171193 0.567213 0.133715 0.091 Uiso 1 1 calc R U . . .
H44B H 0.114254 0.632087 0.166364 0.091 Uiso 1 1 calc R U . . .
H44C H 0.062457 0.545034 0.161565 0.091 Uiso 1 1 calc R U . . .
C19 C 0.8823(3) 0.66633(17) 0.44555(12) 0.0648(8) Uani 1 1 d . . . . .
H19A H 0.917590 0.696592 0.420153 0.097 Uiso 1 1 calc R U . . .
H19B H 0.942021 0.648101 0.472342 0.097 Uiso 1 1 calc R U . . .
H19C H 0.827698 0.699685 0.460702 0.097 Uiso 1 1 calc R U . . .
C20 C 0.7683(3) 0.54788(18) 0.46077(10) 0.0626(7) Uani 1 1 d . . . . .
H20A H 0.711634 0.579978 0.475473 0.094 Uiso 1 1 calc R U . . .
H20B H 0.829959 0.532899 0.487682 0.094 Uiso 1 1 calc R U . . .
H20C H 0.731102 0.500464 0.445425 0.094 Uiso 1 1 calc R U . . .
C15 C 0.7837(2) 0.70004(18) 0.08553(11) 0.0614(7) Uani 1 1 d . . . . .
H15A H 0.829597 0.719731 0.116570 0.092 Uiso 1 1 calc R U . . .
H15B H 0.823588 0.711026 0.055965 0.092 Uiso 1 1 calc R U . . .
H15C H 0.772815 0.643213 0.088513 0.092 Uiso 1 1 calc R U . . .
C43 C 0.1565(2) 0.56816(18) 0.25984(12) 0.0657(8) Uani 1 1 d . . . . .
H43A H 0.091699 0.532197 0.260821 0.099 Uiso 1 1 calc R U . . .
H43B H 0.128786 0.622519 0.258883 0.099 Uiso 1 1 calc R U . . .
H43C H 0.212400 0.560395 0.290367 0.099 Uiso 1 1 calc R U . . .
C16 C 0.6885(3) 0.82901(16) 0.07074(12) 0.0737(10) Uani 1 1 d . . . . .
H16A H 0.614955 0.856764 0.064289 0.111 Uiso 1 1 calc R U . . .
H16B H 0.730968 0.835892 0.041483 0.111 Uiso 1 1 calc R U . . .
H16C H 0.733587 0.850451 0.101469 0.111 Uiso 1 1 calc R U . . .
C45 C 0.2436(11) 0.3488(7) 0.3490(8) 0.0703(15) Uani 0.326(9) 1 d D U P A 1
H45A H 0.232830 0.346543 0.311270 0.084 Uiso 0.326(9) 1 calc R U P A 1
H45B H 0.178551 0.378093 0.360250 0.084 Uiso 0.326(9) 1 calc R U P A 1
C48 C 0.406(2) 0.3469(10) 0.4107(7) 0.0760(16) Uani 0.326(9) 1 d D U P A 1
H48A H 0.396109 0.376041 0.442261 0.091 Uiso 0.326(9) 1 calc R U P A 1
H48B H 0.489151 0.342033 0.408314 0.091 Uiso 0.326(9) 1 calc R U P A 1
C52 C 0.3632(5) 0.6425(2) 0.3789(2) 0.0711(11) Uani 0.761(8) 1 d D U P B 1
H52A H 0.340336 0.661343 0.343612 0.085 Uiso 0.761(8) 1 calc R U P B 1
H52B H 0.446049 0.653223 0.388395 0.085 Uiso 0.761(8) 1 calc R U P B 1
C49 C 0.2376(4) 0.5517(3) 0.4056(2) 0.0727(10) Uani 0.761(8) 1 d D U P B 1
H49A H 0.253889 0.524404 0.438854 0.087 Uiso 0.761(8) 1 calc R U P B 1
H49B H 0.179203 0.521168 0.383357 0.087 Uiso 0.761(8) 1 calc R U P B 1
C51 C 0.2946(5) 0.6846(3) 0.4151(2) 0.0813(11) Uani 0.761(8) 1 d D U P B 1
H51A H 0.336897 0.687574 0.449987 0.098 Uiso 0.761(8) 1 calc R U P B 1
H51B H 0.272871 0.738278 0.402917 0.098 Uiso 0.761(8) 1 calc R U P B 1
C50 C 0.1954(4) 0.6335(3) 0.4130(2) 0.0781(11) Uani 0.761(8) 1 d D U P B 1
H50A H 0.136789 0.648540 0.384211 0.094 Uiso 0.761(8) 1 calc R U P B 1
H50B H 0.160683 0.637087 0.445097 0.094 Uiso 0.761(8) 1 calc R U P B 1
C47 C 0.3516(12) 0.2676(8) 0.4110(5) 0.0821(15) Uani 0.326(9) 1 d D U P A 1
H47A H 0.327862 0.256700 0.444867 0.099 Uiso 0.326(9) 1 calc R U P A 1
H47B H 0.406745 0.226563 0.403487 0.099 Uiso 0.326(9) 1 calc R U P A 1
C46 C 0.2494(10) 0.2676(6) 0.3709(5) 0.0776(14) Uani 0.326(9) 1 d D U P A 1
H46A H 0.178694 0.255313 0.386096 0.093 Uiso 0.326(9) 1 calc R U P A 1
H46B H 0.258585 0.228185 0.344185 0.093 Uiso 0.326(9) 1 calc R U P A 1
Li1 Li 0.3942(4) 0.4815(3) 0.33634(18) 0.0544(10) Uani 1 1 d . . . . .
C50A C 0.2326(13) 0.6118(8) 0.4389(7) 0.0752(14) Uani 0.239(8) 1 d D U P B 2
H50C H 0.162161 0.624694 0.415535 0.090 Uiso 0.239(8) 1 calc R U P B 2
H50D H 0.213933 0.607848 0.474269 0.090 Uiso 0.239(8) 1 calc R U P B 2
C49A C 0.2878(16) 0.5391(8) 0.4230(6) 0.0721(15) Uani 0.239(8) 1 d D U P B 2
H49C H 0.344131 0.519006 0.451162 0.086 Uiso 0.239(8) 1 calc R U P B 2
H49D H 0.229476 0.497914 0.413386 0.086 Uiso 0.239(8) 1 calc R U P B 2
C52A C 0.3912(15) 0.6340(9) 0.3958(7) 0.0727(16) Uani 0.239(8) 1 d D U P B 2
H52C H 0.387144 0.668623 0.365525 0.087 Uiso 0.239(8) 1 calc R U P B 2
H52D H 0.472804 0.627767 0.410274 0.087 Uiso 0.239(8) 1 calc R U P B 2
C51A C 0.3244(14) 0.6690(9) 0.4348(7) 0.0773(15) Uani 0.239(8) 1 d D U P B 2
H51C H 0.373374 0.675490 0.467992 0.093 Uiso 0.239(8) 1 calc R U P B 2
H51D H 0.292206 0.720717 0.423387 0.093 Uiso 0.239(8) 1 calc R U P B 2
C46A C 0.2326(5) 0.2892(4) 0.3959(3) 0.0797(12) Uani 0.674(9) 1 d D U P A 2
H46C H 0.173744 0.315433 0.413540 0.096 Uiso 0.674(9) 1 calc R U P A 2
H46D H 0.205844 0.235414 0.386183 0.096 Uiso 0.674(9) 1 calc R U P A 2
C47A C 0.3412(6) 0.2866(4) 0.4282(3) 0.0865(13) Uani 0.674(9) 1 d D U P A 2
H47C H 0.383281 0.237867 0.422131 0.104 Uiso 0.674(9) 1 calc R U P A 2
H47D H 0.329423 0.288437 0.464650 0.104 Uiso 0.674(9) 1 calc R U P A 2
C45A C 0.2540(6) 0.3348(4) 0.3498(3) 0.0681(11) Uani 0.674(9) 1 d D U P A 2
H45C H 0.273893 0.299252 0.322632 0.082 Uiso 0.674(9) 1 calc R U P A 2
H45D H 0.185299 0.365732 0.336314 0.082 Uiso 0.674(9) 1 calc R U P A 2
C48A C 0.4073(11) 0.3579(5) 0.4145(3) 0.0767(13) Uani 0.674(9) 1 d D U P A 2
H48C H 0.408339 0.398706 0.441229 0.092 Uiso 0.674(9) 1 calc R U P A 2
H48D H 0.487416 0.343500 0.410778 0.092 Uiso 0.674(9) 1 calc R U P A 2
C53 C 0.5290(12) 0.8404(4) 0.4411(4) 0.078(3) Uani 0.502(8) 1 d D U P C 1
H53A H 0.544623 0.826581 0.406649 0.117 Uiso 0.502(8) 1 calc R U P C 1
H53B H 0.450586 0.824594 0.445336 0.117 Uiso 0.502(8) 1 calc R U P C 1
H53C H 0.583604 0.813217 0.466358 0.117 Uiso 0.502(8) 1 calc R U P C 1
C55 C 0.5014(6) 0.9555(2) 0.4982(2) 0.0570(18) Uani 0.502(8) 1 d D U P C 1
H55A H 0.423590 0.934443 0.500282 0.068 Uiso 0.502(8) 1 calc R U P C 1
H55B H 0.553703 0.934335 0.527421 0.068 Uiso 0.502(8) 1 calc R U P C 1
C54 C 0.5415(5) 0.9283(3) 0.4486(2) 0.0615(17) Uani 0.502(8) 1 d D U P C 1
H54A H 0.496197 0.955619 0.419624 0.074 Uiso 0.502(8) 1 calc R U P C 1
H54B H 0.623089 0.943057 0.448800 0.074 Uiso 0.502(8) 1 calc R U P C 1
C54A C 0.4989(7) 0.8872(3) 0.4917(3) 0.103(3) Uani 0.498(8) 1 d D U P C 2
H54C H 0.415579 0.877825 0.490982 0.123 Uiso 0.498(8) 1 calc R U P C 2
H54D H 0.537060 0.874637 0.526386 0.123 Uiso 0.498(8) 1 calc R U P C 2
C55A C 0.5191(8) 0.9727(3) 0.4801(3) 0.099(3) Uani 0.498(8) 1 d D U P C 2
H55C H 0.476579 0.985929 0.446289 0.119 Uiso 0.498(8) 1 calc R U P C 2
H55D H 0.601833 0.981015 0.478265 0.119 Uiso 0.498(8) 1 calc R U P C 2
C53A C 0.5454(15) 0.8335(6) 0.4532(6) 0.119(5) Uani 0.498(8) 1 d D U P C 2
H53D H 0.516330 0.850801 0.418491 0.179 Uiso 0.498(8) 1 calc R U P C 2
H53E H 0.520370 0.779473 0.458158 0.179 Uiso 0.498(8) 1 calc R U P C 2
H53F H 0.629496 0.835722 0.458016 0.179 Uiso 0.498(8) 1 calc R U P C 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
O1 C6 1.389(2) . ?
O1 C12 1.402(2) . ?
N1 C1 1.403(2) . ?
N1 C21 1.450(2) . ?
N1 B1 1.518(3) . ?
N2 C7 1.387(2) . ?
N2 B1 1.379(3) . ?
N2 Li1 1.926(4) . ?
O3 C52 1.441(4) . ?
O3 C49 1.448(4) . ?
O3 Li1 1.946(5) . ?
O3 C49A 1.369(12) . ?
O3 C52A 1.426(14) . ?
O2 C45 1.417(8) . ?
O2 C48 1.421(8) . ?
O2 Li1 1.922(4) . ?
O2 C45A 1.442(5) . ?
O2 C48A 1.428(5) . ?
C1 C6 1.413(3) . ?
C1 C2 1.406(3) . ?
C21 C26 1.408(3) . ?
C21 C22 1.402(3) . ?
C7 C12 1.405(3) . ?
C7 C8 1.402(3) . ?
C7 Li1 2.753(4) . ?
C6 C5 1.381(3) . ?
C12 C11 1.378(3) . ?
C26 C27 1.526(3) . ?
C26 C25 1.395(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.397(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.400(3) . ?
C22 C23 1.400(3) . ?
C22 C30 1.518(3) . ?
C33 C38 1.411(3) . ?
C33 C34 1.413(3) . ?
C33 B1 1.621(3) . ?
C3 C4 1.391(3) . ?
C3 C13 1.541(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.389(3) . ?
C38 C39 1.523(3) . ?
C38 C37 1.400(3) . ?
C9 C10 1.393(3) . ?
C9 C17 1.537(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.392(3) . ?
C34 C35 1.399(3) . ?
C34 C42 1.527(3) . ?
C30 H30 1.0000 . ?
C30 C31 1.535(3) . ?
C30 C32 1.531(3) . ?
C27 H27 1.0000 . ?
C27 C28 1.526(3) . ?
C27 C29 1.528(3) . ?
C4 H4 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.387(3) . ?
C39 H39 1.0000 . ?
C39 C40 1.530(3) . ?
C39 C41 1.525(3) . ?
C24 H24 0.9500 . ?
C10 H10 0.9500 . ?
C37 H37 0.9500 . ?
C37 C36 1.384(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.381(3) . ?
C17 C18 1.536(4) . ?
C17 C19 1.533(3) . ?
C17 C20 1.534(4) . ?
C36 H36 0.9500 . ?
C13 C14 1.532(3) . ?
C13 C15 1.531(4) . ?
C13 C16 1.540(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C42 H42 1.0000 . ?
C42 C44 1.540(4) . ?
C42 C43 1.532(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.496(8) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C47 1.493(8) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C51 1.509(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.499(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C50 1.450(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C46 1.493(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C50A H50C 0.9900 . ?
C50A H50D 0.9900 . ?
C50A C49A 1.482(8) . ?
C50A C51A 1.467(8) . ?
C49A H49C 0.9900 . ?
C49A H49D 0.9900 . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C52A C51A 1.497(8) . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C46A H46C 0.9900 . ?
C46A H46D 0.9900 . ?
C46A C47A 1.441(6) . ?
C46A C45A 1.493(7) . ?
C47A H47C 0.9900 . ?
C47A H47D 0.9900 . ?
C47A C48A 1.510(6) . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 C54 1.514(7) . ?
C55 C55 1.518(7) 3_676 ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C54 1.520(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54A H54C 0.9900 . ?
C54A H54D 0.9900 . ?
C54A C55A 1.512(7) . ?
C54A C53A 1.521(7) . ?
C55A C55A 1.515(7) 3_676 ?
C55A H55C 0.9900 . ?
C55A H55D 0.9900 . ?
C53A H53D 0.9800 . ?
C53A H53E 0.9800 . ?
C53A H53F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 O1 C12 111.36(14) . . ?
C1 N1 C21 113.21(15) . . ?
C1 N1 B1 131.58(15) . . ?
C21 N1 B1 114.97(14) . . ?
C7 N2 Li1 111.34(19) . . ?
B1 N2 C7 125.19(16) . . ?
B1 N2 Li1 119.8(2) . . ?
C52 O3 C49 106.1(3) . . ?
C52 O3 Li1 124.2(2) . . ?
C49 O3 Li1 124.0(3) . . ?
C49A O3 Li1 122.4(6) . . ?
C49A O3 C52A 103.7(10) . . ?
C52A O3 Li1 127.9(6) . . ?
C45 O2 C48 111.2(9) . . ?
C45 O2 Li1 120.9(5) . . ?
C48 O2 Li1 127.7(7) . . ?
C45A O2 Li1 128.5(3) . . ?
C48A O2 Li1 121.7(4) . . ?
C48A O2 C45A 109.8(4) . . ?
N1 C1 C6 123.16(17) . . ?
N1 C1 C2 121.14(16) . . ?
C2 C1 C6 115.70(17) . . ?
C26 C21 N1 117.64(17) . . ?
C22 C21 N1 120.93(17) . . ?
C22 C21 C26 121.22(17) . . ?
N2 C7 C12 121.54(18) . . ?
N2 C7 C8 121.55(17) . . ?
N2 C7 Li1 40.67(13) . . ?
C12 C7 Li1 124.67(16) . . ?
C8 C7 C12 116.72(17) . . ?
C8 C7 Li1 100.29(16) . . ?
O1 C6 C1 120.61(17) . . ?
C5 C6 O1 118.07(17) . . ?
C5 C6 C1 121.26(19) . . ?
O1 C12 C7 117.52(17) . . ?
C11 C12 O1 120.71(18) . . ?
C11 C12 C7 121.69(19) . . ?
C21 C26 C27 121.31(17) . . ?
C25 C26 C21 118.27(19) . . ?
C25 C26 C27 120.42(18) . . ?
C7 C8 H8 118.7 . . ?
C9 C8 C7 122.65(18) . . ?
C9 C8 H8 118.7 . . ?
C1 C2 H2 118.3 . . ?
C3 C2 C1 123.43(18) . . ?
C3 C2 H2 118.3 . . ?
C21 C22 C30 122.32(18) . . ?
C23 C22 C21 118.44(18) . . ?
C23 C22 C30 119.21(19) . . ?
C38 C33 C34 118.54(18) . . ?
C38 C33 B1 122.12(17) . . ?
C34 C33 B1 119.12(16) . . ?
C2 C3 C13 118.15(18) . . ?
C4 C3 C2 118.68(19) . . ?
C4 C3 C13 123.16(18) . . ?
C6 C5 H5 119.2 . . ?
C6 C5 C4 121.67(19) . . ?
C4 C5 H5 119.2 . . ?
C33 C38 C39 121.12(17) . . ?
C37 C38 C33 119.7(2) . . ?
C37 C38 C39 119.20(19) . . ?
C8 C9 C17 119.46(19) . . ?
C10 C9 C8 118.38(19) . . ?
C10 C9 C17 122.16(19) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 120.9(2) . . ?
C24 C23 H23 119.5 . . ?
C12 C11 H11 119.9 . . ?
C12 C11 C10 120.17(19) . . ?
C10 C11 H11 119.9 . . ?
C33 C34 C42 121.25(17) . . ?
C35 C34 C33 120.18(19) . . ?
C35 C34 C42 118.51(19) . . ?
C22 C30 H30 107.8 . . ?
C22 C30 C31 111.01(18) . . ?
C22 C30 C32 112.24(18) . . ?
C31 C30 H30 107.8 . . ?
C32 C30 H30 107.8 . . ?
C32 C30 C31 109.98(19) . . ?
C26 C27 H27 107.4 . . ?
C26 C27 C28 112.62(18) . . ?
C26 C27 C29 112.23(19) . . ?
C28 C27 H27 107.4 . . ?
C28 C27 C29 109.52(18) . . ?
C29 C27 H27 107.4 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.16(18) . . ?
C5 C4 H4 120.4 . . ?
C26 C25 H25 119.5 . . ?
C24 C25 C26 121.04(19) . . ?
C24 C25 H25 119.5 . . ?
C38 C39 H39 107.2 . . ?
C38 C39 C40 112.05(19) . . ?
C38 C39 C41 112.01(19) . . ?
C40 C39 H39 107.2 . . ?
C41 C39 H39 107.2 . . ?
C41 C39 C40 110.79(19) . . ?
C23 C24 C25 120.07(19) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.37(19) . . ?
C11 C10 H10 119.8 . . ?
C38 C37 H37 119.4 . . ?
C36 C37 C38 121.2(2) . . ?
C36 C37 H37 119.4 . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.8(2) . . ?
C36 C35 H35 119.6 . . ?
C18 C17 C9 108.7(2) . . ?
C19 C17 C9 112.6(2) . . ?
C19 C17 C18 108.6(2) . . ?
C19 C17 C20 108.0(2) . . ?
C20 C17 C9 110.0(2) . . ?
C20 C17 C18 108.9(2) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 C37 119.56(19) . . ?
C35 C36 H36 120.2 . . ?
C14 C13 C3 109.9(2) . . ?
C14 C13 C16 108.8(2) . . ?
C15 C13 C3 109.94(19) . . ?
C15 C13 C14 109.3(2) . . ?
C15 C13 C16 107.1(2) . . ?
C16 C13 C3 111.8(2) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C34 C42 H42 108.0 . . ?
C34 C42 C44 113.3(2) . . ?
C34 C42 C43 109.7(2) . . ?
C44 C42 H42 108.0 . . ?
C43 C42 H42 108.0 . . ?
C43 C42 C44 109.8(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 B1 C33 116.55(17) . . ?
N2 B1 N1 128.69(17) . . ?
N2 B1 C33 114.53(16) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C45 H45A 110.4 . . ?
O2 C45 H45B 110.4 . . ?
O2 C45 C46 106.8(8) . . ?
H45A C45 H45B 108.6 . . ?
C46 C45 H45A 110.4 . . ?
C46 C45 H45B 110.4 . . ?
O2 C48 H48A 110.6 . . ?
O2 C48 H48B 110.6 . . ?
O2 C48 C47 105.7(10) . . ?
H48A C48 H48B 108.7 . . ?
C47 C48 H48A 110.6 . . ?
C47 C48 H48B 110.6 . . ?
O3 C52 H52A 110.0 . . ?
O3 C52 H52B 110.0 . . ?
O3 C52 C51 108.6(3) . . ?
H52A C52 H52B 108.4 . . ?
C51 C52 H52A 110.0 . . ?
C51 C52 H52B 110.0 . . ?
O3 C49 H49A 110.4 . . ?
O3 C49 H49B 110.4 . . ?
O3 C49 C50 106.5(3) . . ?
H49A C49 H49B 108.6 . . ?
C50 C49 H49A 110.4 . . ?
C50 C49 H49B 110.4 . . ?
C52 C51 H51A 111.7 . . ?
C52 C51 H51B 111.7 . . ?
H51A C51 H51B 109.4 . . ?
C50 C51 C52 100.6(4) . . ?
C50 C51 H51A 111.7 . . ?
C50 C51 H51B 111.7 . . ?
C49 C50 H50A 110.4 . . ?
C49 C50 H50B 110.4 . . ?
C51 C50 C49 106.5(4) . . ?
C51 C50 H50A 110.4 . . ?
C51 C50 H50B 110.4 . . ?
H50A C50 H50B 108.6 . . ?
C48 C47 H47A 110.2 . . ?
C48 C47 H47B 110.2 . . ?
C48 C47 C46 107.6(10) . . ?
H47A C47 H47B 108.5 . . ?
C46 C47 H47A 110.2 . . ?
C46 C47 H47B 110.2 . . ?
C45 C46 H46A 110.7 . . ?
C45 C46 H46B 110.7 . . ?
C47 C46 C45 105.4(9) . . ?
C47 C46 H46A 110.7 . . ?
C47 C46 H46B 110.7 . . ?
H46A C46 H46B 108.8 . . ?
N2 Li1 O3 115.6(2) . . ?
N2 Li1 C7 27.99(9) . . ?
O3 Li1 C7 92.42(17) . . ?
O2 Li1 N2 141.9(3) . . ?
O2 Li1 O3 100.7(2) . . ?
O2 Li1 C7 149.2(2) . . ?
H50C C50A H50D 109.5 . . ?
C49A C50A H50C 111.7 . . ?
C49A C50A H50D 111.7 . . ?
C51A C50A H50C 111.7 . . ?
C51A C50A H50D 111.7 . . ?
C51A C50A C49A 100.4(11) . . ?
O3 C49A C50A 106.1(10) . . ?
O3 C49A H49C 110.5 . . ?
O3 C49A H49D 110.5 . . ?
C50A C49A H49C 110.5 . . ?
C50A C49A H49D 110.5 . . ?
H49C C49A H49D 108.7 . . ?
O3 C52A H52C 110.3 . . ?
O3 C52A H52D 110.3 . . ?
O3 C52A C51A 107.3(11) . . ?
H52C C52A H52D 108.5 . . ?
C51A C52A H52C 110.3 . . ?
C51A C52A H52D 110.3 . . ?
C50A C51A C52A 104.1(11) . . ?
C50A C51A H51C 110.9 . . ?
C50A C51A H51D 110.9 . . ?
C52A C51A H51C 110.9 . . ?
C52A C51A H51D 110.9 . . ?
H51C C51A H51D 109.0 . . ?
H46C C46A H46D 108.7 . . ?
C47A C46A H46C 110.6 . . ?
C47A C46A H46D 110.6 . . ?
C47A C46A C45A 105.6(4) . . ?
C45A C46A H46C 110.6 . . ?
C45A C46A H46D 110.6 . . ?
C46A C47A H47C 110.5 . . ?
C46A C47A H47D 110.5 . . ?
C46A C47A C48A 106.0(5) . . ?
H47C C47A H47D 108.7 . . ?
C48A C47A H47C 110.5 . . ?
C48A C47A H47D 110.5 . . ?
O2 C45A C46A 105.2(5) . . ?
O2 C45A H45C 110.7 . . ?
O2 C45A H45D 110.7 . . ?
C46A C45A H45C 110.7 . . ?
C46A C45A H45D 110.7 . . ?
H45C C45A H45D 108.8 . . ?
O2 C48A C47A 106.1(5) . . ?
O2 C48A H48C 110.5 . . ?
O2 C48A H48D 110.5 . . ?
C47A C48A H48C 110.5 . . ?
C47A C48A H48D 110.5 . . ?
H48C C48A H48D 108.7 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
C55 C55 H55A 109.3 3_676 . ?
C55 C55 H55B 109.3 3_676 . ?
C55 C55 C54 111.7(5) 3_676 . ?
H55A C55 H55B 107.9 . . ?
C54 C55 H55A 109.3 . . ?
C54 C55 H55B 109.3 . . ?
C53 C54 C55 112.2(5) . . ?
C53 C54 H54A 109.2 . . ?
C53 C54 H54B 109.2 . . ?
C55 C54 H54A 109.2 . . ?
C55 C54 H54B 109.2 . . ?
H54A C54 H54B 107.9 . . ?
H54C C54A H54D 108.0 . . ?
C55A C54A H54C 109.4 . . ?
C55A C54A H54D 109.4 . . ?
C55A C54A C53A 111.3(6) . . ?
C53A C54A H54C 109.4 . . ?
C53A C54A H54D 109.4 . . ?
C54A C55A C55A 112.4(7) . 3_676 ?
C54A C55A H55C 109.1 . . ?
C54A C55A H55D 109.1 . . ?
C55A C55A H55C 109.1 3_676 . ?
C55A C55A H55D 109.1 3_676 . ?
H55C C55A H55D 107.9 . . ?
C54A C53A H53D 109.5 . . ?
C54A C53A H53E 109.5 . . ?
C54A C53A H53F 109.5 . . ?
H53D C53A H53E 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?

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 C6 C5 C4 175.03(18) . . . . ?
O1 C12 C11 C10 177.46(18) . . . . ?
N1 C1 C6 O1 4.7(3) . . . . ?
N1 C1 C6 C5 -178.24(18) . . . . ?
N1 C1 C2 C3 -179.12(18) . . . . ?
N1 C21 C26 C27 5.9(3) . . . . ?
N1 C21 C26 C25 -173.07(17) . . . . ?
N1 C21 C22 C23 173.40(17) . . . . ?
N1 C21 C22 C30 -4.8(3) . . . . ?
N2 C7 C12 O1 -2.3(3) . . . . ?
N2 C7 C12 C11 174.56(18) . . . . ?
N2 C7 C8 C9 -175.65(18) . . . . ?
O3 C52 C51 C50 -31.7(6) . . . . ?
O3 C49 C50 C51 -24.4(6) . . . . ?
O3 C52A C51A C50A -3.2(19) . . . . ?
O2 C45 C46 C47 12(2) . . . . ?
O2 C48 C47 C46 -9(2) . . . . ?
C1 N1 C21 C26 86.6(2) . . . . ?
C1 N1 C21 C22 -88.1(2) . . . . ?
C1 N1 B1 N2 -53.6(3) . . . . ?
C1 N1 B1 C33 132.24(19) . . . . ?
C1 C6 C5 C4 -2.1(3) . . . . ?
C1 C2 C3 C4 -3.2(3) . . . . ?
C1 C2 C3 C13 176.15(18) . . . . ?
C21 N1 C1 C6 -173.64(17) . . . . ?
C21 N1 C1 C2 6.2(2) . . . . ?
C21 N1 B1 N2 120.3(2) . . . . ?
C21 N1 B1 C33 -53.8(2) . . . . ?
C21 C26 C27 C28 139.58(19) . . . . ?
C21 C26 C27 C29 -96.3(2) . . . . ?
C21 C26 C25 C24 -0.4(3) . . . . ?
C21 C22 C23 C24 -0.7(3) . . . . ?
C21 C22 C30 C31 -125.2(2) . . . . ?
C21 C22 C30 C32 111.2(2) . . . . ?
C7 N2 B1 N1 11.2(3) . . . . ?
C7 N2 B1 C33 -174.57(17) . . . . ?
C7 C12 C11 C10 0.7(3) . . . . ?
C7 C8 C9 C10 1.5(3) . . . . ?
C7 C8 C9 C17 -177.7(2) . . . . ?
C6 O1 C12 C7 -102.72(19) . . . . ?
C6 O1 C12 C11 80.4(2) . . . . ?
C6 C1 C2 C3 0.7(3) . . . . ?
C6 C5 C4 C3 -0.5(3) . . . . ?
C12 O1 C6 C1 79.3(2) . . . . ?
C12 O1 C6 C5 -97.8(2) . . . . ?
C12 C7 C8 C9 -0.5(3) . . . . ?
C12 C11 C10 C9 0.3(3) . . . . ?
C26 C21 C22 C23 -1.1(3) . . . . ?
C26 C21 C22 C30 -179.33(17) . . . . ?
C26 C25 C24 C23 -1.4(3) . . . . ?
C8 C7 C12 O1 -177.47(16) . . . . ?
C8 C7 C12 C11 -0.6(3) . . . . ?
C8 C9 C10 C11 -1.4(3) . . . . ?
C8 C9 C17 C18 63.2(3) . . . . ?
C8 C9 C17 C19 -176.5(2) . . . . ?
C8 C9 C17 C20 -56.0(3) . . . . ?
C2 C1 C6 O1 -175.10(16) . . . . ?
C2 C1 C6 C5 2.0(3) . . . . ?
C2 C3 C4 C5 3.0(3) . . . . ?
C2 C3 C13 C14 61.4(3) . . . . ?
C2 C3 C13 C15 -58.8(3) . . . . ?
C2 C3 C13 C16 -177.7(2) . . . . ?
C22 C21 C26 C27 -179.38(17) . . . . ?
C22 C21 C26 C25 1.6(3) . . . . ?
C22 C23 C24 C25 1.9(3) . . . . ?
C33 C38 C39 C40 -126.3(2) . . . . ?
C33 C38 C39 C41 108.5(2) . . . . ?
C33 C38 C37 C36 -0.8(3) . . . . ?
C33 C34 C35 C36 -0.2(4) . . . . ?
C33 C34 C42 C44 130.6(2) . . . . ?
C33 C34 C42 C43 -106.3(2) . . . . ?
C38 C33 C34 C35 -0.3(3) . . . . ?
C38 C33 C34 C42 176.8(2) . . . . ?
C38 C33 B1 N1 96.6(2) . . . . ?
C38 C33 B1 N2 -78.4(2) . . . . ?
C38 C37 C36 C35 0.3(4) . . . . ?
C23 C22 C30 C31 56.6(3) . . . . ?
C23 C22 C30 C32 -67.0(3) . . . . ?
C34 C33 C38 C39 -179.66(19) . . . . ?
C34 C33 C38 C37 0.8(3) . . . . ?
C34 C33 B1 N1 -88.9(2) . . . . ?
C34 C33 B1 N2 96.1(2) . . . . ?
C34 C35 C36 C37 0.2(4) . . . . ?
C30 C22 C23 C24 177.60(19) . . . . ?
C27 C26 C25 C24 -179.38(19) . . . . ?
C4 C3 C13 C14 -119.2(2) . . . . ?
C4 C3 C13 C15 120.5(2) . . . . ?
C4 C3 C13 C16 1.6(3) . . . . ?
C25 C26 C27 C28 -41.4(3) . . . . ?
C25 C26 C27 C29 82.7(2) . . . . ?
C39 C38 C37 C36 179.6(2) . . . . ?
C10 C9 C17 C18 -116.0(2) . . . . ?
C10 C9 C17 C19 4.3(3) . . . . ?
C10 C9 C17 C20 124.8(2) . . . . ?
C37 C38 C39 C40 53.3(3) . . . . ?
C37 C38 C39 C41 -71.9(3) . . . . ?
C35 C34 C42 C44 -52.3(3) . . . . ?
C35 C34 C42 C43 70.8(3) . . . . ?
C17 C9 C10 C11 177.8(2) . . . . ?
C13 C3 C4 C5 -176.3(2) . . . . ?
C42 C34 C35 C36 -177.3(2) . . . . ?
B1 N1 C1 C6 0.4(3) . . . . ?
B1 N1 C1 C2 -179.84(17) . . . . ?
B1 N1 C21 C26 -88.5(2) . . . . ?
B1 N1 C21 C22 96.8(2) . . . . ?
B1 N2 C7 C12 50.0(3) . . . . ?
B1 N2 C7 C8 -135.1(2) . . . . ?
B1 N2 C7 Li1 158.1(3) . . . . ?
B1 C33 C38 C39 -5.1(3) . . . . ?
B1 C33 C38 C37 175.31(19) . . . . ?
B1 C33 C34 C35 -175.0(2) . . . . ?
B1 C33 C34 C42 2.1(3) . . . . ?
C45 O2 C48 C47 17(2) . . . . ?
C48 O2 C45 C46 -19(2) . . . . ?
C48 C47 C46 C45 -2(2) . . . . ?
C52 O3 C49 C50 3.7(6) . . . . ?
C52 C51 C50 C49 33.2(5) . . . . ?
C49 O3 C52 C51 17.5(6) . . . . ?
Li1 N2 C7 C12 -108.0(2) . . . . ?
Li1 N2 C7 C8 66.9(3) . . . . ?
Li1 N2 B1 N1 167.6(2) . . . . ?
Li1 N2 B1 C33 -18.2(3) . . . . ?
Li1 O3 C52 C51 171.7(3) . . . . ?
Li1 O3 C49 C50 -150.5(3) . . . . ?
Li1 O3 C49A C50A -164.4(9) . . . . ?
Li1 O3 C52A C51A -175.7(9) . . . . ?
Li1 O2 C45 C46 165.2(11) . . . . ?
Li1 O2 C48 C47 -167.0(10) . . . . ?
Li1 O2 C45A C46A -159.4(4) . . . . ?
Li1 O2 C48A C47A 175.1(5) . . . . ?
Li1 C7 C12 O1 -51.2(3) . . . . ?
Li1 C7 C12 C11 125.7(2) . . . . ?
Li1 C7 C8 C9 -138.1(2) . . . . ?
C49A O3 C52A C51A -23.2(17) . . . . ?
C49A C50A C51A C52A 26.0(18) . . . . ?
C52A O3 C49A C50A 41.2(16) . . . . ?
C51A C50A C49A O3 -42.7(17) . . . . ?
C46A C47A C48A O2 -14.8(11) . . . . ?
C47A C46A C45A O2 -26.9(8) . . . . ?
C45A O2 C48A C47A -2.3(11) . . . . ?
C45A C46A C47A C48A 25.5(9) . . . . ?
C48A O2 C45A C46A 17.9(9) . . . . ?
C55 C55 C54 C53 -172.0(8) 3_676 . . . ?
C53A C54A C55A C55A -176.1(11) . . . 3_676 ?

_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
;
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2301631'
loop_
_audit_author_name
_audit_author_address
'Jamie Hicks'
;Australian National University
Australia
;
_audit_update_record             
;
2023-10-17 deposited with the CCDC.	2023-11-09 downloaded from the CCDC.
;
_audit_creation_date             2023-10-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H64 K2 N2 O, C6 H6'
_chemical_formula_sum            'C56 H70 K2 N2 O'
_chemical_formula_weight         865.34
_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'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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                   18.2232(2)
_cell_length_b                   9.80740(10)
_cell_length_c                   28.2050(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.342(2)
_cell_angle_gamma                90
_cell_volume                     4974.00(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8917
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      73.4700
_cell_measurement_theta_min      4.8800
_shelx_estimated_absorpt_T_max   0.908
_shelx_estimated_absorpt_T_min   0.682
_exptl_absorpt_coefficient_mu    1.973
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82849
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18657
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.736
_diffrn_reflns_theta_min         3.687
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     21.00  99.00   1.00    4.00    --   36.95  57.00  30.00   78
  2  ω    -26.00  58.00   1.00    4.00    --   36.95 -19.00  30.00   84
  3  ω     27.00  87.00   1.00    4.00    --   36.95-125.00 150.00   60
  4  ω     30.00 102.00   1.00    4.00    --   36.95  57.00-180.00   72
  5  ω     55.00 105.00   1.00   16.00    --  111.00 -92.00 120.00   50
  6  ω     44.00 122.00   1.00   16.00    --  111.00 -38.00  30.00   78
  7  ω    111.00 176.00   1.00   16.00    --  111.00  38.00 -30.00   65
  8  ω     48.00 108.00   1.00   16.00    --  111.00 -50.00 120.00   60
  9  ω    103.00 167.00   1.00   16.00    --  111.00  77.00  60.00   64
 10  ω     96.00 130.00   1.00   16.00    --  111.00 -38.00 -60.00   34
 11  ω     47.00  88.00   1.00   16.00    --  111.00 -38.00 -60.00   41
 12  ω    103.00 175.00   1.00   16.00    --  111.00  77.00-180.00   72
 13  ω     45.00 105.00   1.00   16.00    --  111.00 -92.00  60.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8403
_reflns_number_total             9738
_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         0.812
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         9738
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0478
_refine_ls_restrained_S_all      1.072
_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)+(0.0748P)²+2.5139P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1374
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C51: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
3.a Ternary CH refined with riding coordinates:
 C30(H30), C27(H27), C42(H42), C39(H39)
3.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C6(H6), C5(H5), C25(H25), C23(H23), C3(H3), C13(H13),
 C24(H24), C35(H35), C36(H36), C37(H37), C49(H49), C50(H50), C46(H46), C45(H45),
  C48(H48), C47(H47), C55(H55), C54(H54), C53(H53), C52(H52), C51(H51), C56(H56)
3.c Fitted hexagon refined as free rotating group:
 C55(C54,C53,C52,C51,C56)
3.d Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C31(H31A,H31B,H31C), C28(H28A,H28B,H28C), C32(H32A,H32B,
 H32C), C40(H40A,H40B,H40C), C43(H43A,H43B,H43C), C41(H41A,H41B,H41C), C29(H29A,
 H29B,H29C), C20(H20A,H20B,H20C), C19(H19A,H19B,H19C), C18(H18A,H18B,H18C),
 C10(H10A,H10B,H10C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
K1 K 0.62913(2) 0.52705(4) 0.51690(2) 0.02706(11) Uani 1 1 d . . . . .
K2 K 0.72439(2) 0.56597(5) 0.37985(2) 0.03464(12) Uani 1 1 d . . . . .
O1 O 0.63048(6) 0.76096(13) 0.47615(4) 0.0229(3) Uani 1 1 d . . . . .
N2 N 0.76474(8) 0.62348(15) 0.47531(5) 0.0226(3) Uani 1 1 d . . . . .
N1 N 0.54685(8) 0.57159(15) 0.42328(5) 0.0235(3) Uani 1 1 d . . . . .
C1 C 0.62682(9) 0.76791(18) 0.42687(6) 0.0219(3) Uani 1 1 d . . . . .
C26 C 0.41399(10) 0.5821(2) 0.38490(6) 0.0254(4) Uani 1 1 d . . . . .
C15 C 0.74831(11) 0.93835(19) 0.57450(7) 0.0275(4) Uani 1 1 d . . . . .
H15 H 0.743191 1.009793 0.596472 0.033 Uiso 1 1 calc R U . . .
C16 C 0.68921(10) 0.90501(18) 0.53866(7) 0.0251(4) Uani 1 1 d . . . . .
H16 H 0.643651 0.953459 0.536525 0.030 Uiso 1 1 calc R U . . .
C21 C 0.48092(10) 0.50859(19) 0.40292(6) 0.0223(3) Uani 1 1 d . . . . .
C6 C 0.66459(10) 0.86523(19) 0.40533(7) 0.0264(4) Uani 1 1 d . . . . .
H6 H 0.698110 0.924765 0.424634 0.032 Uiso 1 1 calc R U . . .
C2 C 0.57769(9) 0.67243(18) 0.39978(6) 0.0218(3) Uani 1 1 d . . . . .
C11 C 0.69595(9) 0.80268(18) 0.50624(6) 0.0215(3) Uani 1 1 d . . . . .
C22 C 0.47633(10) 0.36317(19) 0.40523(6) 0.0243(4) Uani 1 1 d . . . . .
C4 C 0.60473(11) 0.7918(2) 0.32669(7) 0.0290(4) Uani 1 1 d . . . . .
C33 C 0.83397(9) 0.57312(19) 0.46761(6) 0.0230(3) Uani 1 1 d . . . . .
C5 C 0.65413(11) 0.8775(2) 0.35510(7) 0.0305(4) Uani 1 1 d . . . . .
H5 H 0.680869 0.944562 0.340560 0.037 Uiso 1 1 calc R U . . .
C12 C 0.76271(9) 0.72789(18) 0.50691(6) 0.0218(3) Uani 1 1 d . . . . .
C14 C 0.81525(10) 0.86648(19) 0.57811(6) 0.0255(4) Uani 1 1 d . . . . .
C25 C 0.34772(10) 0.5098(2) 0.37058(7) 0.0301(4) Uani 1 1 d . . . . .
H25 H 0.303901 0.558868 0.358032 0.036 Uiso 1 1 calc R U . . .
C23 C 0.40871(11) 0.2975(2) 0.39139(7) 0.0293(4) Uani 1 1 d . . . . .
H23 H 0.406602 0.200992 0.393783 0.035 Uiso 1 1 calc R U . . .
C3 C 0.56910(10) 0.68910(19) 0.34906(6) 0.0253(4) Uani 1 1 d . . . . .
H3 H 0.537571 0.627421 0.329311 0.030 Uiso 1 1 calc R U . . .
C13 C 0.82152(10) 0.76546(19) 0.54448(6) 0.0246(3) Uani 1 1 d . . . . .
H13 H 0.867584 0.718680 0.546595 0.029 Uiso 1 1 calc R U . . .
C38 C 0.84809(10) 0.4307(2) 0.47332(6) 0.0266(4) Uani 1 1 d . . . . .
C24 C 0.34405(11) 0.3691(2) 0.37415(7) 0.0331(4) Uani 1 1 d . . . . .
H24 H 0.298246 0.322461 0.364981 0.040 Uiso 1 1 calc R U . . .
C34 C 0.88632(10) 0.6546(2) 0.44808(6) 0.0258(4) Uani 1 1 d . . . . .
C30 C 0.54675(10) 0.28191(19) 0.42237(7) 0.0278(4) Uani 1 1 d . . . . .
H30 H 0.574246 0.330030 0.451133 0.033 Uiso 1 1 calc R U . . .
C27 C 0.41308(11) 0.7370(2) 0.38576(7) 0.0319(4) Uani 1 1 d . . . . .
H27 H 0.458568 0.768416 0.373302 0.038 Uiso 1 1 calc R U . . .
C42 C 0.87337(11) 0.8056(2) 0.43666(7) 0.0308(4) Uani 1 1 d . . . . .
H42 H 0.824376 0.831655 0.445634 0.037 Uiso 1 1 calc R U . . .
C35 C 0.95131(10) 0.5943(2) 0.43763(7) 0.0320(4) Uani 1 1 d . . . . .
H35 H 0.986627 0.649408 0.425202 0.038 Uiso 1 1 calc R U . . .
C39 C 0.79213(11) 0.3429(2) 0.49407(7) 0.0311(4) Uani 1 1 d . . . . .
H39 H 0.741404 0.374805 0.479356 0.037 Uiso 1 1 calc R U . . .
C17 C 0.87830(11) 0.9006(2) 0.61978(7) 0.0315(4) Uani 1 1 d . . . . .
C36 C 0.96573(11) 0.4571(2) 0.44481(8) 0.0356(5) Uani 1 1 d . . . . .
H36 H 1.010777 0.418739 0.438064 0.043 Uiso 1 1 calc R U . . .
C37 C 0.91359(11) 0.3762(2) 0.46201(7) 0.0326(4) Uani 1 1 d . . . . .
H37 H 0.922743 0.281197 0.466175 0.039 Uiso 1 1 calc R U . . .
C44 C 0.93365(13) 0.8949(2) 0.46589(9) 0.0403(5) Uani 1 1 d . . . . .
H44A H 0.933861 0.879940 0.500269 0.060 Uiso 1 1 calc R U . . .
H44B H 0.923204 0.991085 0.458168 0.060 Uiso 1 1 calc R U . . .
H44C H 0.982357 0.870601 0.457890 0.060 Uiso 1 1 calc R U . . .
C31 C 0.59715(12) 0.2822(3) 0.38373(9) 0.0406(5) Uani 1 1 d . . . . .
H31A H 0.575904 0.222344 0.357194 0.061 Uiso 1 1 calc R U . . .
H31B H 0.646738 0.249217 0.397680 0.061 Uiso 1 1 calc R U . . .
H31C H 0.600998 0.375165 0.371644 0.061 Uiso 1 1 calc R U . . .
C7 C 0.58525(15) 0.8118(3) 0.27186(8) 0.0427(5) Uani 1 1 d . . . . .
C28 C 0.41967(13) 0.7887(2) 0.43726(8) 0.0389(5) Uani 1 1 d . . . . .
H28A H 0.372935 0.771672 0.449227 0.058 Uiso 1 1 calc R U . . .
H28B H 0.429994 0.886770 0.438054 0.058 Uiso 1 1 calc R U . . .
H28C H 0.460312 0.740742 0.457589 0.058 Uiso 1 1 calc R U . . .
C32 C 0.53387(14) 0.1353(2) 0.43753(9) 0.0412(5) Uani 1 1 d . . . . .
H32A H 0.500092 0.135201 0.461259 0.062 Uiso 1 1 calc R U . . .
H32B H 0.581461 0.094355 0.451720 0.062 Uiso 1 1 calc R U . . .
H32C H 0.511814 0.082242 0.409343 0.062 Uiso 1 1 calc R U . . .
C40 C 0.79994(13) 0.3674(2) 0.54835(8) 0.0396(5) Uani 1 1 d . . . . .
H40A H 0.849348 0.337880 0.564006 0.059 Uiso 1 1 calc R U . . .
H40B H 0.761794 0.315236 0.561277 0.059 Uiso 1 1 calc R U . . .
H40C H 0.793681 0.464746 0.554452 0.059 Uiso 1 1 calc R U . . .
C43 C 0.87011(13) 0.8350(3) 0.38304(8) 0.0443(5) Uani 1 1 d . . . . .
H43A H 0.917609 0.810078 0.373372 0.066 Uiso 1 1 calc R U . . .
H43B H 0.860631 0.932357 0.376988 0.066 Uiso 1 1 calc R U . . .
H43C H 0.829984 0.781521 0.364458 0.066 Uiso 1 1 calc R U . . .
C41 C 0.79624(15) 0.1904(2) 0.48340(9) 0.0442(5) Uani 1 1 d . . . . .
H41A H 0.793119 0.176735 0.448706 0.066 Uiso 1 1 calc R U . . .
H41B H 0.754803 0.143226 0.494556 0.066 Uiso 1 1 calc R U . . .
H41C H 0.843428 0.153518 0.500085 0.066 Uiso 1 1 calc R U . . .
C29 C 0.34617(14) 0.8010(3) 0.35355(9) 0.0484(6) Uani 1 1 d . . . . .
H29A H 0.342456 0.764338 0.320927 0.073 Uiso 1 1 calc R U . . .
H29B H 0.352620 0.900163 0.352763 0.073 Uiso 1 1 calc R U . . .
H29C H 0.300645 0.779549 0.366350 0.073 Uiso 1 1 calc R U . . .
C20 C 0.94891(13) 0.8179(3) 0.61853(9) 0.0468(6) Uani 1 1 d . . . . .
H20A H 0.938450 0.720882 0.622416 0.070 Uiso 1 1 calc R U . . .
H20B H 0.987729 0.847530 0.644703 0.070 Uiso 1 1 calc R U . . .
H20C H 0.965878 0.832188 0.587668 0.070 Uiso 1 1 calc R U . . .
C19 C 0.89875(15) 1.0522(3) 0.61724(11) 0.0525(6) Uani 1 1 d . . . . .
H19A H 0.915447 1.070730 0.586554 0.079 Uiso 1 1 calc R U . . .
H19B H 0.938782 1.074131 0.643743 0.079 Uiso 1 1 calc R U . . .
H19C H 0.855058 1.108236 0.619807 0.079 Uiso 1 1 calc R U . . .
C18 C 0.85162(15) 0.8721(4) 0.66759(8) 0.0554(7) Uani 1 1 d . . . . .
H18A H 0.808205 0.929088 0.670037 0.083 Uiso 1 1 calc R U . . .
H18B H 0.891596 0.893326 0.694219 0.083 Uiso 1 1 calc R U . . .
H18C H 0.837977 0.775754 0.669115 0.083 Uiso 1 1 calc R U . . .
C49 C 0.85439(15) 0.4080(4) 0.32901(10) 0.0640(9) Uani 1 1 d . . . . .
H49 H 0.901682 0.440233 0.343948 0.077 Uiso 1 1 calc R U . . .
C50 C 0.82529(19) 0.2968(4) 0.34658(11) 0.0655(8) Uani 1 1 d . . . . .
H50 H 0.852544 0.250390 0.373367 0.079 Uiso 1 1 calc R U . . .
C46 C 0.71825(16) 0.3148(5) 0.28847(14) 0.0783(12) Uani 1 1 d . . . . .
H46 H 0.670181 0.282416 0.275123 0.094 Uiso 1 1 calc R U . . .
C45 C 0.7578(2) 0.2503(4) 0.32655(13) 0.0743(10) Uani 1 1 d . . . . .
H45 H 0.737807 0.171490 0.339352 0.089 Uiso 1 1 calc R U . . .
C48 C 0.8172(2) 0.4755(4) 0.29003(12) 0.0738(10) Uani 1 1 d . . . . .
H48 H 0.838320 0.553634 0.277578 0.089 Uiso 1 1 calc R U . . .
C10 C 0.6163(2) 0.9428(3) 0.25460(10) 0.0650(8) Uani 1 1 d . . . . .
H10A H 0.601601 1.019793 0.273157 0.098 Uiso 1 1 calc R U . . .
H10B H 0.596590 0.956241 0.220470 0.098 Uiso 1 1 calc R U . . .
H10C H 0.670632 0.937177 0.259012 0.098 Uiso 1 1 calc R U . . .
C47 C 0.7473(2) 0.4273(4) 0.26883(11) 0.0765(11) Uani 1 1 d . . . . .
H47 H 0.720313 0.471325 0.241406 0.092 Uiso 1 1 calc R U . . .
C55 C 0.97408(12) 0.9403(3) 0.22661(10) 0.0840(10) Uani 1 1 d G U . . .
H55 H 1.018633 0.890049 0.226500 0.101 Uiso 1 1 calc R U . . .
C54 C 0.95364(17) 1.0412(3) 0.19243(10) 0.1052(12) Uani 1 1 d G U . . .
H54 H 0.984227 1.060048 0.168968 0.126 Uiso 1 1 calc R U . . .
C53 C 0.88845(19) 1.1147(3) 0.19259(11) 0.1144(13) Uani 1 1 d G U . . .
H53 H 0.874481 1.183711 0.169234 0.137 Uiso 1 1 calc R U . . .
C52 C 0.84369(16) 1.0872(4) 0.22692(11) 0.1135(13) Uani 1 1 d G U . . .
H52 H 0.799140 1.137378 0.227031 0.136 Uiso 1 1 calc R U . . .
C51 C 0.86413(15) 0.9862(4) 0.26110(9) 0.1072(12) Uani 1 1 d G U . . .
H51 H 0.833544 0.967380 0.284563 0.129 Uiso 1 1 calc R U . . .
C56 C 0.92932(15) 0.9127(3) 0.26094(9) 0.0864(10) Uani 1 1 d G U . . .
H56 H 0.943290 0.843715 0.284298 0.104 Uiso 1 1 calc R U . . .
C8 C 0.6060(4) 0.6898(4) 0.24600(11) 0.118(2) Uani 1 1 d . . . . .
H8A H 0.660299 0.683214 0.249780 0.177 Uiso 1 1 calc R U . . .
H8B H 0.585270 0.697533 0.211803 0.177 Uiso 1 1 calc R U . . .
H8C H 0.586150 0.607943 0.259314 0.177 Uiso 1 1 calc R U . . .
C9 C 0.49878(19) 0.8260(5) 0.25868(12) 0.0856(13) Uani 1 1 d . . . . .
H9A H 0.475298 0.738774 0.264111 0.128 Uiso 1 1 calc R U . . .
H9B H 0.485549 0.851825 0.224796 0.128 Uiso 1 1 calc R U . . .
H9C H 0.481353 0.896424 0.278869 0.128 Uiso 1 1 calc R U . . .


_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
K1 O1 2.5678(13) . ?
K1 N2 3.0527(15) . ?
K1 N1 2.8506(15) . ?
K1 C1 3.4635(18) . ?
K1 C26 3.1845(18) 3_666 ?
K1 C21 3.2756(17) 3_666 ?
K1 C11 2.9998(18) . ?
K1 C22 3.3237(17) 3_666 ?
K1 C12 3.1793(17) . ?
K1 C25 3.1535(19) 3_666 ?
K1 C23 3.2720(19) 3_666 ?
K1 C24 3.199(2) 3_666 ?
K2 N2 2.7322(15) . ?
K2 C1 3.0995(17) . ?
K2 C6 3.2515(19) . ?
K2 C2 3.0065(17) . ?
K2 C4 3.294(2) . ?
K2 C33 2.9179(17) . ?
K2 C5 3.343(2) . ?
K2 C3 3.0696(18) . ?
K2 C34 3.3650(18) . ?
K2 C49 3.343(3) . ?
K2 C50 3.434(3) . ?
K2 C48 3.385(3) . ?
O1 C1 1.382(2) . ?
O1 C11 1.408(2) . ?
N2 C33 1.404(2) . ?
N2 C12 1.362(2) . ?
N1 C21 1.390(2) . ?
N1 C2 1.362(2) . ?
C1 C6 1.375(3) . ?
C1 C2 1.428(2) . ?
C26 C21 1.437(2) . ?
C26 C25 1.402(3) . ?
C26 C27 1.519(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(3) . ?
C15 C14 1.398(3) . ?
C16 H16 0.9500 . ?
C16 C11 1.376(2) . ?
C21 C22 1.431(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.404(3) . ?
C2 C3 1.423(2) . ?
C11 C12 1.418(2) . ?
C22 C23 1.389(3) . ?
C22 C30 1.521(3) . ?
C4 C5 1.388(3) . ?
C4 C3 1.403(3) . ?
C4 C7 1.542(3) . ?
C33 C38 1.424(3) . ?
C33 C34 1.422(3) . ?
C5 H5 0.9500 . ?
C12 C13 1.428(2) . ?
C14 C13 1.389(3) . ?
C14 C17 1.541(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.387(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.390(3) . ?
C3 H3 0.9500 . ?
C13 H13 0.9500 . ?
C38 C39 1.522(3) . ?
C38 C37 1.392(3) . ?
C24 H24 0.9500 . ?
C34 C42 1.526(3) . ?
C34 C35 1.397(3) . ?
C30 H30 1.0000 . ?
C30 C31 1.535(3) . ?
C30 C32 1.529(3) . ?
C27 H27 1.0000 . ?
C27 C28 1.525(3) . ?
C27 C29 1.532(3) . ?
C42 H42 1.0000 . ?
C42 C44 1.536(3) . ?
C42 C43 1.531(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.379(3) . ?
C39 H39 1.0000 . ?
C39 C40 1.533(3) . ?
C39 C41 1.530(3) . ?
C17 C20 1.526(3) . ?
C17 C19 1.537(3) . ?
C17 C18 1.532(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(3) . ?
C37 H37 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C7 C10 1.515(4) . ?
C7 C8 1.482(4) . ?
C7 C9 1.565(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C49 H49 0.9500 . ?
C49 C50 1.342(5) . ?
C49 C48 1.366(5) . ?
C50 H50 0.9500 . ?
C50 C45 1.347(5) . ?
C46 H46 0.9500 . ?
C46 C45 1.350(6) . ?
C46 C47 1.379(6) . ?
C45 H45 0.9500 . ?
C48 H48 0.9500 . ?
C48 C47 1.399(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C47 H47 0.9500 . ?
C55 H55 0.9500 . ?
C55 C54 1.3900 . ?
C55 C56 1.3900 . ?
C54 H54 0.9500 . ?
C54 C53 1.3900 . ?
C53 H53 0.9500 . ?
C53 C52 1.3900 . ?
C52 H52 0.9500 . ?
C52 C51 1.3900 . ?
C51 H51 0.9500 . ?
C51 C56 1.3900 . ?
C56 H56 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?

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
O1 K1 N2 58.94(4) . . ?
O1 K1 N1 59.35(4) . . ?
O1 K1 C1 20.34(4) . . ?
O1 K1 C26 135.35(5) . 3_666 ?
O1 K1 C21 117.12(4) . 3_666 ?
O1 K1 C11 27.94(4) . . ?
O1 K1 C22 93.16(4) . 3_666 ?
O1 K1 C12 48.98(4) . . ?
O1 K1 C25 122.92(5) . 3_666 ?
O1 K1 C23 84.41(5) . 3_666 ?
O1 K1 C24 97.72(5) . 3_666 ?
N2 K1 C1 54.63(4) . . ?
N2 K1 C26 140.15(4) . 3_666 ?
N2 K1 C21 157.35(4) . 3_666 ?
N2 K1 C22 138.12(4) . 3_666 ?
N2 K1 C12 25.14(4) . . ?
N2 K1 C25 115.96(5) . 3_666 ?
N2 K1 C23 115.37(4) . 3_666 ?
N2 K1 C24 105.28(5) . 3_666 ?
N1 K1 N2 86.19(4) . . ?
N1 K1 C1 43.48(4) . . ?
N1 K1 C26 133.65(5) . 3_666 ?
N1 K1 C21 111.53(4) . 3_666 ?
N1 K1 C11 85.99(5) . . ?
N1 K1 C22 106.79(5) . 3_666 ?
N1 K1 C12 96.78(4) . . ?
N1 K1 C25 156.07(5) . 3_666 ?
N1 K1 C23 120.33(5) . 3_666 ?
N1 K1 C24 144.73(5) . 3_666 ?
C26 K1 C1 153.08(5) 3_666 . ?
C26 K1 C21 25.65(4) 3_666 3_666 ?
C26 K1 C22 44.23(5) 3_666 3_666 ?
C26 K1 C23 51.38(5) 3_666 3_666 ?
C26 K1 C24 44.96(5) 3_666 3_666 ?
C21 K1 C1 130.02(4) 3_666 . ?
C21 K1 C22 25.03(4) 3_666 3_666 ?
C11 K1 N2 46.78(4) . . ?
C11 K1 C1 43.01(4) . . ?
C11 K1 C26 123.48(5) . 3_666 ?
C11 K1 C21 117.99(5) . 3_666 ?
C11 K1 C22 93.56(5) . 3_666 ?
C11 K1 C12 26.33(4) . . ?
C11 K1 C25 102.36(5) . 3_666 ?
C11 K1 C23 75.31(5) . 3_666 ?
C11 K1 C24 78.93(5) . 3_666 ?
C22 K1 C1 108.91(4) 3_666 . ?
C12 K1 C1 55.30(4) . . ?
C12 K1 C26 125.87(5) . 3_666 ?
C12 K1 C21 133.69(5) . 3_666 ?
C12 K1 C22 113.02(5) . 3_666 ?
C12 K1 C23 90.40(5) . 3_666 ?
C12 K1 C24 83.57(5) . 3_666 ?
C25 K1 C1 143.11(5) 3_666 . ?
C25 K1 C26 25.56(5) 3_666 3_666 ?
C25 K1 C21 44.76(5) 3_666 3_666 ?
C25 K1 C22 50.91(5) 3_666 3_666 ?
C25 K1 C12 100.42(5) 3_666 . ?
C25 K1 C23 43.59(5) 3_666 3_666 ?
C25 K1 C24 25.20(6) 3_666 3_666 ?
C23 K1 C1 104.00(5) 3_666 . ?
C23 K1 C21 43.88(5) 3_666 3_666 ?
C23 K1 C22 24.30(5) 3_666 3_666 ?
C24 K1 C1 117.96(5) 3_666 . ?
C24 K1 C21 52.12(5) 3_666 3_666 ?
C24 K1 C22 43.66(5) 3_666 3_666 ?
C24 K1 C23 24.77(5) 3_666 3_666 ?
N2 K2 C1 61.83(4) . . ?
N2 K2 C6 69.03(5) . . ?
N2 K2 C2 81.34(5) . . ?
N2 K2 C4 111.24(5) . . ?
N2 K2 C33 28.54(4) . . ?
N2 K2 C5 92.85(5) . . ?
N2 K2 C3 106.61(5) . . ?
N2 K2 C34 46.56(4) . . ?
N2 K2 C49 114.98(6) . . ?
N2 K2 C50 110.95(6) . . ?
N2 K2 C48 134.79(8) . . ?
C1 K2 C6 24.85(5) . . ?
C1 K2 C4 51.81(5) . . ?
C1 K2 C5 43.81(5) . . ?
C1 K2 C34 95.80(5) . . ?
C1 K2 C49 167.28(7) . . ?
C1 K2 C50 167.94(7) . . ?
C1 K2 C48 151.48(8) . . ?
C6 K2 C4 43.34(5) . . ?
C6 K2 C5 24.53(5) . . ?
C6 K2 C34 86.26(5) . . ?
C6 K2 C49 143.09(8) . . ?
C6 K2 C50 165.45(7) . . ?
C6 K2 C48 128.91(7) . . ?
C2 K2 C1 27.00(5) . . ?
C2 K2 C6 45.99(5) . . ?
C2 K2 C4 46.25(5) . . ?
C2 K2 C5 53.10(5) . . ?
C2 K2 C3 27.06(5) . . ?
C2 K2 C34 121.82(5) . . ?
C2 K2 C49 162.70(6) . . ?
C2 K2 C50 148.19(7) . . ?
C2 K2 C48 142.97(8) . . ?
C4 K2 C5 24.12(5) . . ?
C4 K2 C34 122.75(5) . . ?
C4 K2 C49 125.41(7) . . ?
C4 K2 C50 137.47(6) . . ?
C4 K2 C48 102.11(8) . . ?
C33 K2 C1 89.02(5) . . ?
C33 K2 C6 89.92(5) . . ?
C33 K2 C2 109.87(5) . . ?
C33 K2 C4 132.95(5) . . ?
C33 K2 C5 109.96(5) . . ?
C33 K2 C3 134.68(5) . . ?
C33 K2 C34 24.88(5) . . ?
C33 K2 C49 86.56(6) . . ?
C33 K2 C50 85.83(7) . . ?
C33 K2 C48 106.56(8) . . ?
C5 K2 C34 98.85(5) . . ?
C5 K2 C50 148.17(7) . . ?
C5 K2 C48 107.71(8) . . ?
C3 K2 C1 45.83(5) . . ?
C3 K2 C6 51.74(5) . . ?
C3 K2 C4 25.15(5) . . ?
C3 K2 C5 43.70(5) . . ?
C3 K2 C34 137.97(5) . . ?
C3 K2 C49 138.25(6) . . ?
C3 K2 C50 137.31(7) . . ?
C3 K2 C48 116.16(8) . . ?
C34 K2 C50 84.04(7) . . ?
C34 K2 C48 89.85(8) . . ?
C49 K2 C5 127.47(8) . . ?
C49 K2 C34 75.42(6) . . ?
C49 K2 C50 22.80(8) . . ?
C49 K2 C48 23.42(9) . . ?
C48 K2 C50 40.47(9) . . ?
C1 O1 K1 119.46(10) . . ?
C1 O1 C11 119.32(13) . . ?
C11 O1 K1 93.35(9) . . ?
K2 N2 K1 102.09(5) . . ?
C33 N2 K1 138.95(12) . . ?
C33 N2 K2 83.09(9) . . ?
C12 N2 K1 82.64(9) . . ?
C12 N2 K2 140.22(12) . . ?
C12 N2 C33 119.09(14) . . ?
C21 N1 K1 127.17(11) . . ?
C2 N1 K1 111.45(11) . . ?
C2 N1 C21 121.27(15) . . ?
K2 C1 K1 86.46(4) . . ?
O1 C1 K1 40.21(8) . . ?
O1 C1 K2 117.46(10) . . ?
O1 C1 C2 115.42(15) . . ?
C6 C1 K1 148.24(12) . . ?
C6 C1 K2 83.77(11) . . ?
C6 C1 O1 122.19(16) . . ?
C6 C1 C2 122.29(16) . . ?
C2 C1 K1 82.93(10) . . ?
C2 C1 K2 72.87(9) . . ?
C21 C26 K1 80.72(10) . 3_666 ?
C21 C26 C27 120.46(17) . . ?
C25 C26 K1 75.99(10) . 3_666 ?
C25 C26 C21 119.33(18) . . ?
C25 C26 C27 119.95(17) . . ?
C27 C26 K1 108.51(11) . 3_666 ?
C16 C15 H15 120.1 . . ?
C16 C15 C14 119.86(17) . . ?
C14 C15 H15 120.1 . . ?
C15 C16 H16 119.6 . . ?
C11 C16 C15 120.80(16) . . ?
C11 C16 H16 119.6 . . ?
N1 C21 K1 110.31(10) . 3_666 ?
N1 C21 C26 123.39(17) . . ?
N1 C21 C22 118.51(16) . . ?
C26 C21 K1 73.63(9) . 3_666 ?
C22 C21 K1 79.35(10) . 3_666 ?
C22 C21 C26 117.64(16) . . ?
K2 C6 H6 118.3 . . ?
C1 C6 K2 71.38(10) . . ?
C1 C6 H6 119.7 . . ?
C1 C6 C5 120.67(17) . . ?
C5 C6 K2 81.38(12) . . ?
C5 C6 H6 119.7 . . ?
N1 C2 K2 106.77(11) . . ?
N1 C2 C1 119.21(15) . . ?
N1 C2 C3 125.89(16) . . ?
C1 C2 K2 80.13(9) . . ?
C3 C2 K2 78.94(10) . . ?
C3 C2 C1 114.81(16) . . ?
O1 C11 K1 58.71(8) . . ?
O1 C11 C12 119.92(15) . . ?
C16 C11 K1 120.60(12) . . ?
C16 C11 O1 117.01(15) . . ?
C16 C11 C12 122.49(16) . . ?
C12 C11 K1 83.91(10) . . ?
C21 C22 K1 75.62(10) . 3_666 ?
C21 C22 C30 118.97(16) . . ?
C23 C22 K1 75.77(10) . 3_666 ?
C23 C22 C21 120.34(17) . . ?
C23 C22 C30 120.69(17) . . ?
C30 C22 K1 120.54(11) . 3_666 ?
C5 C4 K2 79.92(12) . . ?
C5 C4 C3 118.67(17) . . ?
C5 C4 C7 121.61(18) . . ?
C3 C4 K2 68.46(10) . . ?
C3 C4 C7 119.64(18) . . ?
C7 C4 K2 124.73(14) . . ?
N2 C33 K2 68.37(9) . . ?
N2 C33 C38 118.54(17) . . ?
N2 C33 C34 122.57(17) . . ?
C38 C33 K2 99.12(11) . . ?
C34 C33 K2 95.44(11) . . ?
C34 C33 C38 118.32(16) . . ?
K2 C5 H5 121.1 . . ?
C6 C5 K2 74.09(11) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 K2 75.95(12) . . ?
C4 C5 C6 119.98(17) . . ?
C4 C5 H5 120.0 . . ?
N2 C12 K1 72.22(9) . . ?
N2 C12 C11 119.64(15) . . ?
N2 C12 C13 125.65(16) . . ?
C11 C12 K1 69.76(10) . . ?
C11 C12 C13 114.54(15) . . ?
C13 C12 K1 125.97(11) . . ?
C15 C14 C17 118.67(16) . . ?
C13 C14 C15 118.50(17) . . ?
C13 C14 C17 122.81(17) . . ?
K1 C25 H25 113.6 3_666 . ?
C26 C25 K1 78.46(11) . 3_666 ?
C26 C25 H25 118.9 . . ?
C24 C25 K1 79.22(11) . 3_666 ?
C24 C25 C26 122.14(18) . . ?
C24 C25 H25 118.9 . . ?
K1 C23 H23 116.9 3_666 . ?
C22 C23 K1 79.93(11) . 3_666 ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.81(19) . . ?
C24 C23 K1 74.67(11) . 3_666 ?
C24 C23 H23 119.1 . . ?
K2 C3 H3 110.9 . . ?
C2 C3 K2 74.00(10) . . ?
C2 C3 H3 118.3 . . ?
C4 C3 K2 86.39(11) . . ?
C4 C3 C2 123.46(17) . . ?
C4 C3 H3 118.3 . . ?
C12 C13 H13 118.1 . . ?
C14 C13 C12 123.78(16) . . ?
C14 C13 H13 118.1 . . ?
C33 C38 K2 56.78(9) . . ?
C33 C38 C39 118.56(16) . . ?
C39 C38 K2 96.67(11) . . ?
C37 C38 K2 116.86(13) . . ?
C37 C38 C33 119.81(18) . . ?
C37 C38 C39 121.57(18) . . ?
K1 C24 H24 113.9 3_666 . ?
C25 C24 K1 75.58(11) . 3_666 ?
C25 C24 C23 118.70(18) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 K1 80.56(11) . 3_666 ?
C23 C24 H24 120.7 . . ?
C33 C34 K2 59.68(9) . . ?
C33 C34 C42 122.45(16) . . ?
C42 C34 K2 92.22(11) . . ?
C35 C34 K2 117.69(12) . . ?
C35 C34 C33 119.25(18) . . ?
C35 C34 C42 118.27(17) . . ?
C22 C30 H30 107.2 . . ?
C22 C30 C31 110.16(16) . . ?
C22 C30 C32 114.95(17) . . ?
C31 C30 H30 107.2 . . ?
C32 C30 H30 107.2 . . ?
C32 C30 C31 109.68(17) . . ?
C26 C27 H27 106.9 . . ?
C26 C27 C28 110.37(16) . . ?
C26 C27 C29 114.21(19) . . ?
C28 C27 H27 106.9 . . ?
C28 C27 C29 111.15(18) . . ?
C29 C27 H27 106.9 . . ?
C34 C42 H42 108.0 . . ?
C34 C42 C44 111.56(17) . . ?
C34 C42 C43 111.80(18) . . ?
C44 C42 H42 108.0 . . ?
C43 C42 H42 108.0 . . ?
C43 C42 C44 109.41(17) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 C34 121.98(19) . . ?
C36 C35 H35 119.0 . . ?
C38 C39 H39 107.2 . . ?
C38 C39 C40 109.63(17) . . ?
C38 C39 C41 114.84(17) . . ?
C40 C39 H39 107.2 . . ?
C41 C39 H39 107.2 . . ?
C41 C39 C40 110.49(18) . . ?
C20 C17 C14 113.21(16) . . ?
C20 C17 C19 107.5(2) . . ?
C20 C17 C18 108.2(2) . . ?
C19 C17 C14 109.32(17) . . ?
C18 C17 C14 109.15(17) . . ?
C18 C17 C19 109.3(2) . . ?
C35 C36 H36 120.5 . . ?
C35 C36 C37 119.04(18) . . ?
C37 C36 H36 120.5 . . ?
C38 C37 H37 119.3 . . ?
C36 C37 C38 121.50(19) . . ?
C36 C37 H37 119.3 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C4 C7 C9 108.0(2) . . ?
C10 C7 C4 113.1(2) . . ?
C10 C7 C9 105.2(2) . . ?
C8 C7 C4 110.8(2) . . ?
C8 C7 C10 112.9(3) . . ?
C8 C7 C9 106.4(3) . . ?
K1 C28 H28A 55.9 3_666 . ?
K1 C28 H28B 155.9 3_666 . ?
K1 C28 H28C 64.9 3_666 . ?
C27 C28 K1 94.13(12) . 3_666 ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
K1 C40 H40A 165.8 . . ?
K1 C40 H40B 70.7 . . ?
K1 C40 H40C 58.7 . . ?
C39 C40 K1 83.18(12) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
K2 C49 H49 108.1 . . ?
C50 C49 K2 82.44(18) . . ?
C50 C49 H49 119.4 . . ?
C50 C49 C48 121.1(3) . . ?
C48 C49 K2 80.0(2) . . ?
C48 C49 H49 119.4 . . ?
K2 C50 H50 112.6 . . ?
C49 C50 K2 74.77(19) . . ?
C49 C50 H50 119.7 . . ?
C49 C50 C45 120.6(3) . . ?
C45 C50 K2 83.2(2) . . ?
C45 C50 H50 119.7 . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.3(3) . . ?
C47 C46 H46 119.8 . . ?
K2 C45 H45 116.6 . . ?
C50 C45 K2 74.6(2) . . ?
C50 C45 C46 120.6(3) . . ?
C50 C45 H45 119.7 . . ?
C46 C45 K2 79.7(2) . . ?
C46 C45 H45 119.7 . . ?
K2 C48 H48 110.3 . . ?
C49 C48 K2 76.57(17) . . ?
C49 C48 H48 120.7 . . ?
C49 C48 C47 118.6(3) . . ?
C47 C48 K2 83.0(2) . . ?
C47 C48 H48 120.7 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
K2 C47 H47 115.5 . . ?
C46 C47 K2 80.93(19) . . ?
C46 C47 C48 118.8(3) . . ?
C46 C47 H47 120.6 . . ?
C48 C47 K2 73.66(18) . . ?
C48 C47 H47 120.6 . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C54 H54 120.0 . . ?
C55 C54 C53 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C53 H53 120.0 . . ?
C52 C53 C54 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C52 H52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C51 H51 120.0 . . ?
C56 C51 C52 120.0 . . ?
C56 C51 H51 120.0 . . ?
C55 C56 H56 120.0 . . ?
C51 C56 C55 120.0 . . ?
C51 C56 H56 120.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

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
K1 O1 C1 K2 -43.73(13) . . . . ?
K1 O1 C1 C6 -144.26(14) . . . . ?
K1 O1 C1 C2 39.35(17) . . . . ?
K1 O1 C11 C16 -111.03(15) . . . . ?
K1 O1 C11 C12 60.46(15) . . . . ?
K1 N2 C33 K2 100.50(14) . . . . ?
K1 N2 C33 C38 11.7(3) . . . . ?
K1 N2 C33 C34 -177.10(12) . . . . ?
K1 N2 C12 C11 -53.09(15) . . . . ?
K1 N2 C12 C13 121.95(17) . . . . ?
K1 N1 C21 K1 39.48(16) . . . 3_666 ?
K1 N1 C21 C26 122.82(15) . . . . ?
K1 N1 C21 C22 -49.2(2) . . . . ?
K1 N1 C2 K2 67.88(10) . . . . ?
K1 N1 C2 C1 -20.02(19) . . . . ?
K1 N1 C2 C3 156.20(14) . . . . ?
K1 C1 C6 K2 72.9(2) . . . . ?
K1 C1 C6 C5 140.33(19) . . . . ?
K1 C1 C2 K2 -88.46(3) . . . . ?
K1 C1 C2 N1 15.32(14) . . . . ?
K1 C1 C2 C3 -161.31(14) . . . . ?
K1 C26 C21 N1 -103.87(15) 3_666 . . . ?
K1 C26 C21 C22 68.21(14) 3_666 . . . ?
K1 C26 C25 C24 -69.28(17) 3_666 . . . ?
K1 C26 C27 C28 20.07(18) 3_666 . . . ?
K1 C26 C27 C29 -106.01(16) 3_666 . . . ?
K1 C21 C22 C23 63.63(15) 3_666 . . . ?
K1 C21 C22 C30 -117.23(15) 3_666 . . . ?
K1 C11 C12 N2 54.25(15) . . . . ?
K1 C11 C12 C13 -121.32(14) . . . . ?
K1 C22 C23 C24 64.78(17) 3_666 . . . ?
K1 C22 C30 C31 -162.31(13) 3_666 . . . ?
K1 C22 C30 C32 73.18(19) 3_666 . . . ?
K1 C12 C13 C14 -81.9(2) . . . . ?
K1 C25 C24 C23 -70.50(17) 3_666 . . . ?
K1 C23 C24 C25 67.74(16) 3_666 . . . ?
K2 N2 C33 C38 -88.77(15) . . . . ?
K2 N2 C33 C34 82.39(16) . . . . ?
K2 N2 C12 K1 100.07(15) . . . . ?
K2 N2 C12 C11 47.0(3) . . . . ?
K2 N2 C12 C13 -137.98(16) . . . . ?
K2 C1 C6 C5 67.43(17) . . . . ?
K2 C1 C2 N1 103.79(15) . . . . ?
K2 C1 C2 C3 -72.85(13) . . . . ?
K2 C6 C5 C4 62.88(18) . . . . ?
K2 C2 C3 C4 -74.46(17) . . . . ?
K2 C4 C5 C6 -61.93(18) . . . . ?
K2 C4 C3 C2 68.12(16) . . . . ?
K2 C4 C7 C10 -108.4(2) . . . . ?
K2 C4 C7 C8 19.5(4) . . . . ?
K2 C4 C7 C9 135.6(2) . . . . ?
K2 C33 C38 C39 -78.56(16) . . . . ?
K2 C33 C38 C37 104.32(16) . . . . ?
K2 C33 C34 C42 71.42(17) . . . . ?
K2 C33 C34 C35 -106.82(16) . . . . ?
K2 C38 C39 C40 -130.55(14) . . . . ?
K2 C38 C39 C41 104.38(17) . . . . ?
K2 C38 C37 C36 64.8(2) . . . . ?
K2 C34 C42 C44 174.06(14) . . . . ?
K2 C34 C42 C43 -63.06(15) . . . . ?
K2 C34 C35 C36 -67.7(2) . . . . ?
K2 C49 C50 C45 72.3(3) . . . . ?
K2 C49 C48 C47 -74.1(3) . . . . ?
K2 C50 C45 C46 67.8(3) . . . . ?
K2 C48 C47 C46 -69.6(3) . . . . ?
O1 C1 C6 K2 118.65(15) . . . . ?
O1 C1 C6 C5 -173.91(16) . . . . ?
O1 C1 C2 K2 -112.82(13) . . . . ?
O1 C1 C2 N1 -9.0(2) . . . . ?
O1 C1 C2 C3 174.33(14) . . . . ?
O1 C11 C12 K1 -48.39(13) . . . . ?
O1 C11 C12 N2 5.9(2) . . . . ?
O1 C11 C12 C13 -169.71(15) . . . . ?
N2 C33 C38 K2 70.27(13) . . . . ?
N2 C33 C38 C39 -8.3(2) . . . . ?
N2 C33 C38 C37 174.58(16) . . . . ?
N2 C33 C34 K2 -67.75(14) . . . . ?
N2 C33 C34 C42 3.7(3) . . . . ?
N2 C33 C34 C35 -174.57(16) . . . . ?
N2 C12 C13 C14 -175.18(17) . . . . ?
N1 C21 C22 K1 107.45(14) . . . 3_666 ?
N1 C21 C22 C23 171.08(16) . . . . ?
N1 C21 C22 C30 -9.8(2) . . . . ?
N1 C2 C3 K2 -102.80(17) . . . . ?
N1 C2 C3 C4 -177.25(18) . . . . ?
C1 O1 C11 K1 -126.72(14) . . . . ?
C1 O1 C11 C16 122.25(17) . . . . ?
C1 O1 C11 C12 -66.3(2) . . . . ?
C1 C6 C5 K2 -62.26(16) . . . . ?
C1 C6 C5 C4 0.6(3) . . . . ?
C1 C2 C3 K2 73.57(13) . . . . ?
C1 C2 C3 C4 -0.9(3) . . . . ?
C26 C21 C22 K1 -65.03(14) . . . 3_666 ?
C26 C21 C22 C23 -1.4(2) . . . . ?
C26 C21 C22 C30 177.74(15) . . . . ?
C26 C25 C24 K1 68.89(17) . . . 3_666 ?
C26 C25 C24 C23 -1.6(3) . . . . ?
C26 C27 C28 K1 -17.15(16) . . . 3_666 ?
C15 C16 C11 K1 102.28(18) . . . . ?
C15 C16 C11 O1 170.20(16) . . . . ?
C15 C16 C11 C12 -1.0(3) . . . . ?
C15 C14 C13 C12 -1.7(3) . . . . ?
C15 C14 C17 C20 -178.2(2) . . . . ?
C15 C14 C17 C19 -58.4(2) . . . . ?
C15 C14 C17 C18 61.2(3) . . . . ?
C16 C15 C14 C13 1.9(3) . . . . ?
C16 C15 C14 C17 -176.82(17) . . . . ?
C16 C11 C12 K1 122.62(17) . . . . ?
C16 C11 C12 N2 176.87(16) . . . . ?
C16 C11 C12 C13 1.3(3) . . . . ?
C21 N1 C2 K2 -115.62(15) . . . . ?
C21 N1 C2 C1 156.48(16) . . . . ?
C21 N1 C2 C3 -27.3(3) . . . . ?
C21 C26 C25 K1 70.67(15) . . . 3_666 ?
C21 C26 C25 C24 1.4(3) . . . . ?
C21 C26 C27 C28 -69.9(2) . . . . ?
C21 C26 C27 C29 164.02(17) . . . . ?
C21 C22 C23 K1 -63.55(15) . . . 3_666 ?
C21 C22 C23 C24 1.2(3) . . . . ?
C21 C22 C30 C31 -72.5(2) . . . . ?
C21 C22 C30 C32 163.01(17) . . . . ?
C6 C1 C2 K2 70.79(16) . . . . ?
C6 C1 C2 N1 174.58(16) . . . . ?
C6 C1 C2 C3 -2.1(2) . . . . ?
C2 N1 C21 K1 -136.43(14) . . . 3_666 ?
C2 N1 C21 C26 -53.1(2) . . . . ?
C2 N1 C21 C22 134.89(17) . . . . ?
C2 C1 C6 K2 -65.20(15) . . . . ?
C2 C1 C6 C5 2.2(3) . . . . ?
C11 O1 C1 K1 113.22(16) . . . . ?
C11 O1 C1 K2 69.50(17) . . . . ?
C11 O1 C1 C6 -31.0(2) . . . . ?
C11 O1 C1 C2 152.58(15) . . . . ?
C11 C12 C13 C14 0.1(3) . . . . ?
C22 C23 C24 K1 -67.46(17) . . . 3_666 ?
C22 C23 C24 C25 0.3(3) . . . . ?
C33 N2 C12 K1 -142.97(16) . . . . ?
C33 N2 C12 C11 163.93(16) . . . . ?
C33 N2 C12 C13 -21.0(3) . . . . ?
C33 C38 C39 C40 -74.9(2) . . . . ?
C33 C38 C39 C41 160.02(18) . . . . ?
C33 C38 C37 C36 -0.5(3) . . . . ?
C33 C34 C42 C44 119.09(19) . . . . ?
C33 C34 C42 C43 -118.03(19) . . . . ?
C33 C34 C35 C36 1.3(3) . . . . ?
C5 C4 C3 K2 -64.52(18) . . . . ?
C5 C4 C3 C2 3.6(3) . . . . ?
C5 C4 C7 C10 -8.2(3) . . . . ?
C5 C4 C7 C8 119.7(3) . . . . ?
C5 C4 C7 C9 -124.2(3) . . . . ?
C12 N2 C33 K2 -144.93(16) . . . . ?
C12 N2 C33 C38 126.30(18) . . . . ?
C12 N2 C33 C34 -62.5(2) . . . . ?
C14 C15 C16 C11 -0.6(3) . . . . ?
C25 C26 C21 K1 -68.08(15) . . . 3_666 ?
C25 C26 C21 N1 -171.95(16) . . . . ?
C25 C26 C21 C22 0.1(2) . . . . ?
C25 C26 C27 C28 104.2(2) . . . . ?
C25 C26 C27 C29 -21.9(3) . . . . ?
C23 C22 C30 C31 106.6(2) . . . . ?
C23 C22 C30 C32 -17.9(3) . . . . ?
C3 C4 C5 K2 58.52(16) . . . . ?
C3 C4 C5 C6 -3.4(3) . . . . ?
C3 C4 C7 C10 168.5(2) . . . . ?
C3 C4 C7 C8 -63.7(4) . . . . ?
C3 C4 C7 C9 52.5(3) . . . . ?
C13 C14 C17 C20 3.1(3) . . . . ?
C13 C14 C17 C19 122.9(2) . . . . ?
C13 C14 C17 C18 -117.5(2) . . . . ?
C38 C33 C34 K2 103.43(16) . . . . ?
C38 C33 C34 C42 174.85(16) . . . . ?
C38 C33 C34 C35 -3.4(3) . . . . ?
C38 C39 C40 K1 109.72(14) . . . . ?
C34 C33 C38 K2 -101.28(16) . . . . ?
C34 C33 C38 C39 -179.83(16) . . . . ?
C34 C33 C38 C37 3.0(3) . . . . ?
C34 C35 C36 C37 1.3(3) . . . . ?
C30 C22 C23 K1 117.33(15) . . . 3_666 ?
C30 C22 C23 C24 -177.90(17) . . . . ?
C27 C26 C21 K1 106.09(16) . . . 3_666 ?
C27 C26 C21 N1 2.2(3) . . . . ?
C27 C26 C21 C22 174.30(16) . . . . ?
C27 C26 C25 K1 -103.52(16) . . . 3_666 ?
C27 C26 C25 C24 -172.81(18) . . . . ?
C42 C34 C35 C36 -177.04(18) . . . . ?
C35 C34 C42 C44 -62.7(2) . . . . ?
C35 C34 C42 C43 60.2(2) . . . . ?
C35 C36 C37 C38 -1.7(3) . . . . ?
C39 C38 C37 C36 -177.55(18) . . . . ?
C17 C14 C13 C12 177.03(17) . . . . ?
C37 C38 C39 C40 102.2(2) . . . . ?
C37 C38 C39 C41 -22.9(3) . . . . ?
C7 C4 C5 K2 -124.8(2) . . . . ?
C7 C4 C5 C6 173.31(19) . . . . ?
C7 C4 C3 K2 118.69(18) . . . . ?
C7 C4 C3 C2 -173.19(19) . . . . ?
C41 C39 C40 K1 -122.74(16) . . . . ?
C29 C27 C28 K1 110.63(16) . . . 3_666 ?
C49 C50 C45 K2 -67.8(3) . . . . ?
C49 C50 C45 C46 0.0(5) . . . . ?
C49 C48 C47 K2 70.5(3) . . . . ?
C49 C48 C47 C46 0.9(5) . . . . ?
C50 C49 C48 K2 74.8(3) . . . . ?
C50 C49 C48 C47 0.7(5) . . . . ?
C45 C46 C47 K2 -67.6(3) . . . . ?
C45 C46 C47 C48 -2.0(5) . . . . ?
C48 C49 C50 K2 -73.5(3) . . . . ?
C48 C49 C50 C45 -1.1(5) . . . . ?
C47 C46 C45 K2 66.7(3) . . . . ?
C47 C46 C45 C50 1.5(5) . . . . ?
C55 C54 C53 C52 0.0 . . . . ?
C54 C55 C56 C51 0.0 . . . . ?
C54 C53 C52 C51 0.0 . . . . ?
C53 C52 C51 C56 0.0 . . . . ?
C52 C51 C56 C55 0.0 . . . . ?
C56 C55 C54 C53 0.0 . . . . ?

_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
;
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2301637'
loop_
_audit_author_name
_audit_author_address
'Jamie Hicks'
;Australian National University
Australia
;
_audit_update_record             
;
2023-10-17 deposited with the CCDC.	2023-11-09 downloaded from the CCDC.
;
_audit_creation_date             2023-10-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C100 H126 B2 Fe2 N4 O4, 3(C6 H6)'
_chemical_formula_sum            'C118 H144 B2 Fe2 N4 O4'
_chemical_formula_weight         1815.68
_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'
Fe Fe -1.1336 3.1974 '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           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.85390(10)
_cell_length_b                   12.9432(2)
_cell_length_c                   18.7438(2)
_cell_angle_alpha                106.5440(10)
_cell_angle_beta                 99.3330(10)
_cell_angle_gamma                105.4520(10)
_cell_volume                     2567.41(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    15747
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      77.7740
_cell_measurement_theta_min      2.5490
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.690
_exptl_absorpt_coefficient_mu    2.676
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023)
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    1.174
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             974
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.025
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32383
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.099
_diffrn_reflns_theta_min         2.545
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#---------
  1  ω   -114.00 -88.00   0.50    1.50    ---------  -46.57-132.00  90.00   52
  2  ω    -89.00 -48.00   0.50    1.50    ---------  -46.57 138.00 -23.00   82
  3  ω    -92.00 -50.00   0.50    1.50    ---------  -46.57 132.00 160.00   84
  4  ω   -106.00 -68.00   0.50    1.50    ---------  -46.57-138.00 -85.00   76
  5  ω     47.00  72.00   0.50    1.50    ---------   46.57-138.00 -85.00   50
  6  ω     43.00  68.00   0.50    1.50    ---------   46.57-132.00  90.00   50
  7  ω     88.00 122.00   0.50    6.00    ---------  107.75-138.00 -85.00   68
  8  ω     77.00 117.00   0.50    6.00    ---------  107.75-132.00  90.00   80
  9  ω     93.00 120.00   0.50    6.00    ---------  107.75 132.00 160.00   54
 10  ω    127.00 152.00   0.50    6.00    ---------  107.75 138.00 -23.00   50
 11  ω     -8.00  29.00   0.50    1.50    ---------  -46.57  19.00-180.00   74
 12  ω     -5.00  30.00   0.50    1.50    ---------  -46.57  19.00 -30.00   70
 13  ω     -8.00  28.00   0.50    1.50    ---------  -46.57  19.00-150.00   72
 14  ω   -117.00 -29.00   0.50    1.50    ---------  -46.57 -77.00 -90.00  176
 15  ω     -8.00  29.00   0.50    1.50    ---------  -46.57  19.00  60.00   74
 16  ω     -5.00  27.00   0.50    1.50    ---------  -46.57  19.00   0.00   64
 17  ω     -6.00  30.00   0.50    1.50    ---------  -46.57  19.00 120.00   72
 18  ω    -85.00 -31.00   0.50    1.50    ---------  -46.57 125.00 -60.00  108
 19  ω     33.00  59.00   0.50    6.00    ---------  107.75 -30.00 -30.00   52
 20  ω     34.00  59.00   0.50    6.00    ---------  107.75 -30.00 150.00   50
 21  ω     32.00  58.00   0.50    6.00    ---------  107.75 -30.00 -60.00   52
 22  ω    104.00 141.00   0.50    6.00    ---------  107.75  30.00 -30.00   74
 23  ω    153.00 178.00   0.50    6.00    ---------  107.75  30.00 -30.00   50
 24  ω     33.00  59.00   0.50    6.00    ---------  107.75 -30.00   0.00   52
 25  ω     38.00  64.00   0.50    6.00    ---------  107.75 -45.00  60.00   52
 26  ω     39.00  97.00   0.50    6.00    ---------  107.75 -77.00 -90.00  116
 27  ω     35.00  68.00   0.50    6.00    ---------  107.75 -45.00 120.00   66
 28  ω     85.00 117.00   0.50    6.00    ---------  107.75 -77.00  60.00   64
 29  ω     32.00  59.00   0.50    6.00    ---------  107.75 -30.00-150.00   54
 30  ω     39.00  69.00   0.50    6.00    ---------  107.75 -45.00-180.00   60
 31  ω     76.00 102.00   0.50    6.00    ---------  107.75 -95.00  60.00   52
 32  ω    145.00 177.00   0.50    6.00    ---------  107.75 125.00   0.00   64
 33  ω     34.00  78.00   0.50    6.00    ---------  107.75 -77.00 120.00   88
 34  ω     94.00 123.00   0.50    6.00    ---------  107.75 -77.00 120.00   58
 35  ω     95.00 120.00   0.50    6.00    ---------  107.75  61.00-120.00   50
 36  ω    139.00 165.00   0.50    6.00    ---------  107.75  61.00-120.00   52
 37  ω     79.00 106.00   0.50    6.00    ---------  107.75 -95.00 -60.00   54
 38  ω     40.00  66.00   0.50    6.00    ---------  107.75 -77.00  60.00   52
 39  ω     40.00  66.00   0.50    6.00    ---------  107.75 -45.00 -30.00   52
 40  ω     40.00  73.00   0.50    6.00    ---------  107.75 -45.00 150.00   66
 41  ω     75.00 101.00   0.50    6.00    ---------  107.75 -95.00 150.00   52
 42  ω     36.00  62.00   0.50    6.00    ---------  107.75 -95.00 150.00   52
 43  ω     96.00 124.00   0.50    6.00    ---------  107.75 125.00   0.00   56
 44  ω     59.00 108.00   0.50    6.00    ---------  107.75-104.00 101.92   98
 45  ω     35.00 106.00   0.50    6.00    ---------  107.75 -95.00   0.00  142
 46  ω     34.00  59.00   0.50    6.00    ---------  107.75 -30.00 120.00   50
 47  ω     36.00  93.00   0.50    6.00    ---------  107.75 -61.00 -90.00  114
 48  ω     42.00  67.00   0.50    6.00    ---------  107.75 -45.00   0.00   50
 49  ω     39.00  72.00   0.50    6.00    ---------  107.75 -45.00  30.00   66
 50  ω    103.00 139.00   0.50    6.00    ---------  107.75 125.00 -90.00   72
 51  ω    100.00 173.00   0.50    6.00    ---------  107.75  15.00 -60.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9809
_reflns_number_total             10683
_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 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         10683
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      1.070
_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)+(0.0446P)²+0.3858P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.0972
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C30(H30), C39(H39), C27(H27), C42(H42)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C46(H46), C50(H50), C48(H48), C37(H37), C36(H36), C16(H16),
 C25(H25), C47(H47), C3(H3), C6(H6), C23(H23), C49(H49), C35(H35), C15(H15),
 C5(H5), C24(H24), C54(H54), C53(H53), C55(H55), C52(H52), C58(H58), C51(H51),
 C59(H59), C57(H57), C56(H56)
2.c Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C), C28(H28A,H28B,
 H28C), C20(H20A,H20B,H20C), C29(H29A,H29B,H29C), C40(H40A,H40B,H40C), C32(H32A,
 H32B,H32C), C31(H31A,H31B,H31C), C19(H19A,H19B,H19C), C8(H8A,H8B,H8C),
 C18(H18A,H18B,H18C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Fe1 Fe 0.56791(2) 0.49862(2) 0.46073(2) 0.02116(7) Uani 1 1 d . . . . .
O2 O 0.32579(9) 0.50022(9) 0.38830(6) 0.0275(2) Uani 1 1 d . . . . .
O1 O 0.34484(9) 0.33184(8) 0.19599(6) 0.0262(2) Uani 1 1 d . . . . .
N2 N 0.17840(11) 0.38084(10) 0.27353(7) 0.0227(2) Uani 1 1 d . . . . .
N1 N 0.34750(10) 0.55119(9) 0.27010(7) 0.0223(2) Uani 1 1 d . . . . .
C12 C 0.13851(13) 0.31582(11) 0.19385(8) 0.0241(3) Uani 1 1 d . . . . .
C13 C 0.01640(13) 0.26640(12) 0.15512(9) 0.0266(3) Uani 1 1 d . . . . .
H13 H -0.042247 0.278373 0.182683 0.032 Uiso 1 1 calc R U . . .
C33 C 0.10271(12) 0.34057(11) 0.32004(8) 0.0228(3) Uani 1 1 d . . . . .
C22 C 0.22151(13) 0.65146(12) 0.21871(9) 0.0273(3) Uani 1 1 d . . . . .
C46 C 0.63181(13) 0.55193(14) 0.37431(9) 0.0293(3) Uani 1 1 d . . . . .
H46 H 0.600956 0.595617 0.348209 0.035 Uiso 1 1 calc R U . . .
C38 C 0.02422(13) 0.39896(12) 0.34490(8) 0.0255(3) Uani 1 1 d . . . . .
C11 C 0.22398(13) 0.29450(11) 0.15398(8) 0.0255(3) Uani 1 1 d . . . . .
C45 C 0.41490(12) 0.49981(11) 0.44113(8) 0.0226(3) Uani 1 1 d . . . . .
C50 C 0.72539(14) 0.59630(14) 0.44301(9) 0.0331(3) Uani 1 1 d . . . . .
H50 H 0.767614 0.674854 0.471516 0.040 Uiso 1 1 calc R U . . .
C21 C 0.30905(12) 0.65149(11) 0.27990(8) 0.0239(3) Uani 1 1 d . . . . .
C48 C 0.66195(15) 0.40097(15) 0.40515(10) 0.0344(3) Uani 1 1 d . . . . .
H48 H 0.654474 0.325422 0.403677 0.041 Uiso 1 1 calc R U . . .
C1 C 0.42171(13) 0.42308(12) 0.18246(8) 0.0260(3) Uani 1 1 d . . . . .
C26 C 0.35730(13) 0.74615(12) 0.34876(9) 0.0269(3) Uani 1 1 d . . . . .
C30 C 0.17294(15) 0.55624(13) 0.14072(9) 0.0320(3) Uani 1 1 d . . . . .
H30 H 0.196451 0.489558 0.145993 0.038 Uiso 1 1 calc R U . . .
C2 C 0.42233(13) 0.53328(12) 0.22038(8) 0.0244(3) Uani 1 1 d . . . . .
C37 C -0.04632(13) 0.35989(14) 0.39067(9) 0.0303(3) Uani 1 1 d . . . . .
H37 H -0.098291 0.399387 0.409638 0.036 Uiso 1 1 calc R U . . .
C14 C -0.02287(14) 0.19971(12) 0.07699(9) 0.0304(3) Uani 1 1 d . . . . .
C36 C -0.04173(14) 0.26430(14) 0.40890(9) 0.0319(3) Uani 1 1 d . . . . .
H36 H -0.090294 0.239033 0.440254 0.038 Uiso 1 1 calc R U . . .
C39 C 0.01409(14) 0.50147(13) 0.32329(9) 0.0298(3) Uani 1 1 d . . . . .
H39 H 0.064981 0.511435 0.286504 0.036 Uiso 1 1 calc R U . . .
C16 C 0.18839(15) 0.23075(13) 0.07644(9) 0.0330(3) Uani 1 1 d . . . . .
H16 H 0.247293 0.218154 0.049252 0.040 Uiso 1 1 calc R U . . .
C34 C 0.10741(13) 0.24268(12) 0.33710(8) 0.0258(3) Uani 1 1 d . . . . .
C27 C 0.45791(14) 0.75677(12) 0.41482(9) 0.0290(3) Uani 1 1 d . . . . .
H27 H 0.469218 0.680536 0.404780 0.035 Uiso 1 1 calc R U . . .
C25 C 0.31258(15) 0.83746(13) 0.35659(10) 0.0329(3) Uani 1 1 d . . . . .
H25 H 0.343829 0.901527 0.402997 0.039 Uiso 1 1 calc R U . . .
C47 C 0.59194(14) 0.43165(14) 0.35102(9) 0.0297(3) Uani 1 1 d . . . . .
H47 H 0.529250 0.380343 0.306881 0.036 Uiso 1 1 calc R U . . .
C3 C 0.50137(13) 0.62291(13) 0.20647(9) 0.0282(3) Uani 1 1 d . . . . .
H3 H 0.502614 0.698633 0.230520 0.034 Uiso 1 1 calc R U . . .
C6 C 0.49713(15) 0.40298(14) 0.13532(10) 0.0332(3) Uani 1 1 d . . . . .
H6 H 0.495612 0.327216 0.111100 0.040 Uiso 1 1 calc R U . . .
C23 C 0.18057(15) 0.74483(13) 0.22980(10) 0.0348(3) Uani 1 1 d . . . . .
H23 H 0.121416 0.745511 0.189304 0.042 Uiso 1 1 calc R U . . .
C44 C 0.26836(15) 0.15793(14) 0.37177(10) 0.0345(3) Uani 1 1 d . . . . .
H44A H 0.316423 0.232109 0.411195 0.052 Uiso 1 1 calc R U . . .
H44B H 0.322701 0.119386 0.350771 0.052 Uiso 1 1 calc R U . . .
H44C H 0.217533 0.110827 0.394836 0.052 Uiso 1 1 calc R U . . .
C49 C 0.74520(14) 0.50293(17) 0.46193(9) 0.0358(4) Uani 1 1 d . . . . .
H49 H 0.803761 0.507750 0.504939 0.043 Uiso 1 1 calc R U . . .
C42 C 0.18781(14) 0.17583(12) 0.30698(9) 0.0291(3) Uani 1 1 d . . . . .
H42 H 0.241950 0.221405 0.283177 0.035 Uiso 1 1 calc R U . . .
C35 C 0.03309(14) 0.20554(13) 0.38173(9) 0.0302(3) Uani 1 1 d . . . . .
H35 H 0.033967 0.139063 0.393571 0.036 Uiso 1 1 calc R U . . .
C17 C -0.15928(16) 0.14237(14) 0.03844(10) 0.0374(4) Uani 1 1 d . . . . .
C41 C -0.11626(15) 0.48423(16) 0.28346(11) 0.0384(4) Uani 1 1 d . . . . .
H41A H -0.147099 0.413996 0.238331 0.058 Uiso 1 1 calc R U . . .
H41B H -0.118056 0.549406 0.267124 0.058 Uiso 1 1 calc R U . . .
H41C H -0.167099 0.478266 0.319437 0.058 Uiso 1 1 calc R U . . .
C15 C 0.06592(16) 0.18501(14) 0.03824(9) 0.0355(3) Uani 1 1 d . . . . .
H15 H 0.042177 0.142822 -0.015418 0.043 Uiso 1 1 calc R U . . .
C43 C 0.10991(18) 0.06182(14) 0.24374(10) 0.0410(4) Uani 1 1 d . . . . .
H43A H 0.056376 0.015026 0.265683 0.062 Uiso 1 1 calc R U . . .
H43B H 0.162630 0.021286 0.222518 0.062 Uiso 1 1 calc R U . . .
H43C H 0.061022 0.076376 0.202659 0.062 Uiso 1 1 calc R U . . .
C4 C 0.57851(15) 0.60517(14) 0.15854(9) 0.0336(3) Uani 1 1 d . . . . .
C5 C 0.57551(16) 0.49380(15) 0.12323(10) 0.0377(4) Uani 1 1 d . . . . .
H5 H 0.627390 0.479752 0.090638 0.045 Uiso 1 1 calc R U . . .
C28 C 0.42642(16) 0.78938(15) 0.49198(10) 0.0381(4) Uani 1 1 d . . . . .
H28A H 0.425465 0.868057 0.506521 0.057 Uiso 1 1 calc R U . . .
H28B H 0.487159 0.783386 0.531411 0.057 Uiso 1 1 calc R U . . .
H28C H 0.346380 0.737685 0.487661 0.057 Uiso 1 1 calc R U . . .
C7 C 0.66360(18) 0.70794(17) 0.14636(11) 0.0448(4) Uani 1 1 d . . . . .
C24 C 0.22379(16) 0.83645(13) 0.29817(11) 0.0370(4) Uani 1 1 d . . . . .
H24 H 0.192871 0.898196 0.305047 0.044 Uiso 1 1 calc R U . . .
C20 C -0.20774(17) 0.04530(16) 0.06912(12) 0.0461(4) Uani 1 1 d . . . . .
H20A H -0.164729 -0.009874 0.057057 0.069 Uiso 1 1 calc R U . . .
H20B H -0.294560 0.006945 0.044760 0.069 Uiso 1 1 calc R U . . .
H20C H -0.194743 0.077076 0.125053 0.069 Uiso 1 1 calc R U . . .
C29 C 0.57797(16) 0.84306(15) 0.41871(11) 0.0405(4) Uani 1 1 d . . . . .
H29A H 0.599281 0.819510 0.369608 0.061 Uiso 1 1 calc R U . . .
H29B H 0.641930 0.846041 0.460327 0.061 Uiso 1 1 calc R U . . .
H29C H 0.569419 0.918777 0.428671 0.061 Uiso 1 1 calc R U . . .
B1 B 0.28990(14) 0.47297(13) 0.30864(9) 0.0216(3) Uani 1 1 d . . . . .
C40 C 0.06279(18) 0.61042(15) 0.39443(12) 0.0425(4) Uani 1 1 d . . . . .
H40A H 0.012174 0.603836 0.430461 0.064 Uiso 1 1 calc R U . . .
H40B H 0.061064 0.676168 0.378763 0.064 Uiso 1 1 calc R U . . .
H40C H 0.146281 0.620975 0.419575 0.064 Uiso 1 1 calc R U . . .
C32 C 0.23004(17) 0.59372(17) 0.08048(10) 0.0437(4) Uani 1 1 d . . . . .
H32A H 0.209794 0.660258 0.075171 0.066 Uiso 1 1 calc R U . . .
H32B H 0.198583 0.531010 0.030812 0.066 Uiso 1 1 calc R U . . .
H32C H 0.318227 0.613843 0.096980 0.066 Uiso 1 1 calc R U . . .
C31 C 0.03462(16) 0.51662(16) 0.11223(11) 0.0414(4) Uani 1 1 d . . . . .
H31A H -0.001741 0.498514 0.152420 0.062 Uiso 1 1 calc R U . . .
H31B H 0.007138 0.448421 0.065776 0.062 Uiso 1 1 calc R U . . .
H31C H 0.010020 0.577592 0.100257 0.062 Uiso 1 1 calc R U . . .
C19 C -0.22750(16) 0.22784(16) 0.05796(11) 0.0436(4) Uani 1 1 d . . . . .
H19A H -0.217819 0.256036 0.113728 0.065 Uiso 1 1 calc R U . . .
H19B H -0.313699 0.189979 0.031518 0.065 Uiso 1 1 calc R U . . .
H19C H -0.194573 0.292098 0.041116 0.065 Uiso 1 1 calc R U . . .
C54 C 0.47550(19) 0.11615(17) 0.20231(13) 0.0502(5) Uani 1 1 d . . . . .
H54 H 0.413575 0.133862 0.174175 0.060 Uiso 1 1 calc R U . . .
C53 C 0.5950(2) 0.17860(17) 0.21501(12) 0.0500(5) Uani 1 1 d . . . . .
H53 H 0.615529 0.239611 0.195705 0.060 Uiso 1 1 calc R U . . .
C8 C 0.7450(2) 0.7924(2) 0.22477(13) 0.0583(6) Uani 1 1 d . . . . .
H8A H 0.694684 0.818607 0.257709 0.087 Uiso 1 1 calc R U . . .
H8B H 0.799703 0.857958 0.217529 0.087 Uiso 1 1 calc R U . . .
H8C H 0.792677 0.754518 0.249198 0.087 Uiso 1 1 calc R U . . .
C18 C -0.18463(19) 0.0913(2) -0.04924(11) 0.0539(5) Uani 1 1 d . . . . .
H18A H -0.148401 0.150980 -0.069197 0.081 Uiso 1 1 calc R U . . .
H18B H -0.272323 0.060125 -0.072087 0.081 Uiso 1 1 calc R U . . .
H18C H -0.149403 0.030183 -0.062580 0.081 Uiso 1 1 calc R U . . .
C55 C 0.44546(19) 0.02761(18) 0.23048(13) 0.0508(5) Uani 1 1 d . . . . .
H55 H 0.362943 -0.016223 0.221324 0.061 Uiso 1 1 calc R U . . .
C52 C 0.68457(19) 0.15320(18) 0.25541(13) 0.0524(5) Uani 1 1 d . . . . .
H52 H 0.767165 0.195614 0.263261 0.063 Uiso 1 1 calc R U . . .
C58 C 0.9039(2) 1.0392(2) 0.50681(15) 0.0570(5) Uani 1 1 d . . . . .
H58 H 0.837260 1.065991 0.511369 0.068 Uiso 1 1 calc R U . . .
C51 C 0.6550(2) 0.0665(2) 0.28454(15) 0.0609(6) Uani 1 1 d . . . . .
H51 H 0.716996 0.049963 0.313574 0.073 Uiso 1 1 calc R U . . .
C59 C 1.0072(2) 1.08570(19) 0.56550(15) 0.0588(6) Uani 1 1 d . . . . .
H59 H 1.012814 1.145113 0.610932 0.071 Uiso 1 1 calc R U . . .
C9 C 0.5876(2) 0.7661(2) 0.10818(14) 0.0595(6) Uani 1 1 d . . . . .
H9A H 0.536066 0.711868 0.057954 0.089 Uiso 1 1 calc R U . . .
H9B H 0.641389 0.832327 0.101143 0.089 Uiso 1 1 calc R U . . .
H9C H 0.536637 0.791130 0.141044 0.089 Uiso 1 1 calc R U . . .
C57 C 0.8966(2) 0.9539(2) 0.44144(15) 0.0627(6) Uani 1 1 d . . . . .
H57 H 0.824797 0.921753 0.400577 0.075 Uiso 1 1 calc R U . . .
C10 C 0.7440(2) 0.6722(2) 0.09469(16) 0.0671(7) Uani 1 1 d . . . . .
H10A H 0.794132 0.635608 0.118482 0.101 Uiso 1 1 calc R U . . .
H10B H 0.796350 0.739772 0.088234 0.101 Uiso 1 1 calc R U . . .
H10C H 0.693017 0.618262 0.044244 0.101 Uiso 1 1 calc R U . . .
C56 C 0.5350(2) 0.0032(2) 0.27162(14) 0.0597(6) Uani 1 1 d . . . . .
H56 H 0.514602 -0.057320 0.291335 0.072 Uiso 1 1 calc R U . . .


_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
Fe1 Fe1 2.3516(4) 2_666 ?
Fe1 C46 2.1048(15) . ?
Fe1 C45 1.8112(14) 2_666 ?
Fe1 C45 1.7965(14) . ?
Fe1 C50 2.0919(15) . ?
Fe1 C48 2.0743(15) . ?
Fe1 C47 2.0898(15) . ?
Fe1 C49 2.0837(15) . ?
O2 C45 1.3277(17) . ?
O2 B1 1.3960(18) . ?
O1 C11 1.3981(18) . ?
O1 C1 1.4004(17) . ?
N2 C12 1.4162(18) . ?
N2 C33 1.4491(18) . ?
N2 B1 1.4259(19) . ?
N1 C21 1.4606(17) . ?
N1 C2 1.4014(19) . ?
N1 B1 1.4904(18) . ?
C12 C13 1.390(2) . ?
C12 C11 1.392(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.397(2) . ?
C33 C38 1.403(2) . ?
C33 C34 1.405(2) . ?
C22 C21 1.416(2) . ?
C22 C30 1.520(2) . ?
C22 C23 1.393(2) . ?
C46 H46 0.9500 . ?
C46 C50 1.412(2) . ?
C46 C47 1.411(2) . ?
C38 C37 1.395(2) . ?
C38 C39 1.521(2) . ?
C11 C16 1.380(2) . ?
C50 H50 0.9500 . ?
C50 C49 1.418(3) . ?
C21 C26 1.407(2) . ?
C48 H48 0.9500 . ?
C48 C47 1.417(2) . ?
C48 C49 1.419(3) . ?
C1 C2 1.398(2) . ?
C1 C6 1.377(2) . ?
C26 C27 1.520(2) . ?
C26 C25 1.400(2) . ?
C30 H30 1.0000 . ?
C30 C32 1.534(2) . ?
C30 C31 1.532(2) . ?
C2 C3 1.401(2) . ?
C37 H37 0.9500 . ?
C37 C36 1.386(2) . ?
C14 C17 1.537(2) . ?
C14 C15 1.395(2) . ?
C36 H36 0.9500 . ?
C36 C35 1.382(2) . ?
C39 H39 1.0000 . ?
C39 C41 1.530(2) . ?
C39 C40 1.532(2) . ?
C16 H16 0.9500 . ?
C16 C15 1.391(2) . ?
C34 C42 1.520(2) . ?
C34 C35 1.396(2) . ?
C27 H27 1.0000 . ?
C27 C28 1.524(2) . ?
C27 C29 1.533(2) . ?
C25 H25 0.9500 . ?
C25 C24 1.385(2) . ?
C47 H47 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.399(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.391(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(2) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C44 C42 1.530(2) . ?
C49 H49 0.9500 . ?
C42 H42 1.0000 . ?
C42 C43 1.536(2) . ?
C35 H35 0.9500 . ?
C17 C20 1.541(2) . ?
C17 C19 1.534(3) . ?
C17 C18 1.531(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C15 H15 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C4 C5 1.392(3) . ?
C4 C7 1.540(2) . ?
C5 H5 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C7 C8 1.533(3) . ?
C7 C9 1.532(3) . ?
C7 C10 1.530(3) . ?
C24 H24 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C54 H54 0.9500 . ?
C54 C53 1.374(3) . ?
C54 C55 1.381(3) . ?
C53 H53 0.9500 . ?
C53 C52 1.370(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C55 H55 0.9500 . ?
C55 C56 1.368(3) . ?
C52 H52 0.9500 . ?
C52 C51 1.372(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.366(3) . ?
C58 C57 1.368(4) . ?
C51 H51 0.9500 . ?
C51 C56 1.381(3) . ?
C59 H59 0.9500 . ?
C59 C57 1.379(4) 2_776 ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C57 H57 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C56 H56 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
C46 Fe1 Fe1 147.34(4) . 2_666 ?
C45 Fe1 Fe1 49.05(4) 2_666 2_666 ?
C45 Fe1 Fe1 49.59(4) . 2_666 ?
C45 Fe1 C46 152.37(6) 2_666 . ?
C45 Fe1 C46 102.05(6) . . ?
C45 Fe1 C45 98.64(6) . 2_666 ?
C45 Fe1 C50 113.15(6) 2_666 . ?
C45 Fe1 C50 131.57(7) . . ?
C45 Fe1 C48 135.15(7) . . ?
C45 Fe1 C48 109.96(6) 2_666 . ?
C45 Fe1 C47 149.10(6) 2_666 . ?
C45 Fe1 C47 103.30(6) . . ?
C45 Fe1 C49 168.14(6) . . ?
C45 Fe1 C49 93.05(6) 2_666 . ?
C50 Fe1 Fe1 144.07(5) . 2_666 ?
C50 Fe1 C46 39.33(6) . . ?
C48 Fe1 Fe1 143.56(5) . 2_666 ?
C48 Fe1 C46 66.33(6) . . ?
C48 Fe1 C50 66.75(7) . . ?
C48 Fe1 C47 39.78(6) . . ?
C48 Fe1 C49 39.91(7) . . ?
C47 Fe1 Fe1 146.79(4) . 2_666 ?
C47 Fe1 C46 39.32(6) . . ?
C47 Fe1 C50 66.40(6) . . ?
C49 Fe1 Fe1 142.06(5) . 2_666 ?
C49 Fe1 C46 66.24(6) . . ?
C49 Fe1 C50 39.69(7) . . ?
C49 Fe1 C47 66.69(6) . . ?
C45 O2 B1 139.34(12) . . ?
C11 O1 C1 114.79(11) . . ?
C12 N2 C33 115.06(11) . . ?
C12 N2 B1 124.01(12) . . ?
B1 N2 C33 120.69(12) . . ?
C21 N1 B1 114.35(11) . . ?
C2 N1 C21 117.66(11) . . ?
C2 N1 B1 127.63(11) . . ?
C13 C12 N2 122.21(13) . . ?
C13 C12 C11 118.74(13) . . ?
C11 C12 N2 118.92(13) . . ?
C12 C13 H13 118.9 . . ?
C12 C13 C14 122.14(14) . . ?
C14 C13 H13 118.9 . . ?
C38 C33 N2 118.79(12) . . ?
C38 C33 C34 121.93(13) . . ?
C34 C33 N2 119.25(13) . . ?
C21 C22 C30 123.17(13) . . ?
C23 C22 C21 118.39(14) . . ?
C23 C22 C30 118.41(14) . . ?
Fe1 C46 H46 126.2 . . ?
C50 C46 Fe1 69.84(9) . . ?
C50 C46 H46 125.8 . . ?
C47 C46 Fe1 69.77(8) . . ?
C47 C46 H46 125.8 . . ?
C47 C46 C50 108.38(14) . . ?
C33 C38 C39 122.22(13) . . ?
C37 C38 C33 117.83(14) . . ?
C37 C38 C39 119.95(14) . . ?
C12 C11 O1 117.99(13) . . ?
C16 C11 O1 121.29(14) . . ?
C16 C11 C12 120.53(14) . . ?
Fe1 C45 Fe1 81.36(6) . 2_666 ?
O2 C45 Fe1 144.32(11) . . ?
O2 C45 Fe1 134.32(10) . 2_666 ?
Fe1 C50 H50 124.9 . . ?
C46 C50 Fe1 70.82(8) . . ?
C46 C50 H50 126.0 . . ?
C46 C50 C49 107.94(14) . . ?
C49 C50 Fe1 69.84(9) . . ?
C49 C50 H50 126.0 . . ?
C22 C21 N1 118.62(12) . . ?
C26 C21 N1 120.88(12) . . ?
C26 C21 C22 120.50(13) . . ?
Fe1 C48 H48 124.5 . . ?
C47 C48 Fe1 70.70(9) . . ?
C47 C48 H48 126.0 . . ?
C47 C48 C49 107.99(15) . . ?
C49 C48 Fe1 70.40(9) . . ?
C49 C48 H48 126.0 . . ?
C2 C1 O1 118.07(13) . . ?
C6 C1 O1 119.82(13) . . ?
C6 C1 C2 122.06(14) . . ?
C21 C26 C27 123.84(13) . . ?
C25 C26 C21 118.46(14) . . ?
C25 C26 C27 117.68(13) . . ?
C22 C30 H30 108.0 . . ?
C22 C30 C32 110.60(13) . . ?
C22 C30 C31 112.73(14) . . ?
C32 C30 H30 108.0 . . ?
C31 C30 H30 108.0 . . ?
C31 C30 C32 109.47(14) . . ?
C1 C2 N1 120.65(13) . . ?
C1 C2 C3 116.73(13) . . ?
C3 C2 N1 122.61(13) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 C38 120.99(15) . . ?
C36 C37 H37 119.5 . . ?
C13 C14 C17 119.63(15) . . ?
C15 C14 C13 117.29(14) . . ?
C15 C14 C17 123.03(14) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 C37 120.37(14) . . ?
C35 C36 H36 119.8 . . ?
C38 C39 H39 108.0 . . ?
C38 C39 C41 111.98(13) . . ?
C38 C39 C40 110.75(13) . . ?
C41 C39 H39 108.0 . . ?
C41 C39 C40 109.92(14) . . ?
C40 C39 H39 108.0 . . ?
C11 C16 H16 120.1 . . ?
C11 C16 C15 119.72(15) . . ?
C15 C16 H16 120.1 . . ?
C33 C34 C42 122.08(13) . . ?
C35 C34 C33 118.00(14) . . ?
C35 C34 C42 119.90(13) . . ?
C26 C27 H27 107.8 . . ?
C26 C27 C28 112.14(13) . . ?
C26 C27 C29 111.06(13) . . ?
C28 C27 H27 107.8 . . ?
C28 C27 C29 110.07(13) . . ?
C29 C27 H27 107.8 . . ?
C26 C25 H25 119.3 . . ?
C24 C25 C26 121.45(15) . . ?
C24 C25 H25 119.3 . . ?
Fe1 C47 H47 125.1 . . ?
C46 C47 Fe1 70.91(8) . . ?
C46 C47 C48 107.89(14) . . ?
C46 C47 H47 126.1 . . ?
C48 C47 Fe1 69.52(9) . . ?
C48 C47 H47 126.1 . . ?
C2 C3 H3 118.7 . . ?
C4 C3 C2 122.52(14) . . ?
C4 C3 H3 118.7 . . ?
C1 C6 H6 120.1 . . ?
C1 C6 C5 119.89(15) . . ?
C5 C6 H6 120.1 . . ?
C22 C23 H23 119.1 . . ?
C24 C23 C22 121.70(15) . . ?
C24 C23 H23 119.1 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
Fe1 C49 H49 125.3 . . ?
C50 C49 Fe1 70.47(9) . . ?
C50 C49 C48 107.80(14) . . ?
C50 C49 H49 126.1 . . ?
C48 C49 Fe1 69.69(9) . . ?
C48 C49 H49 126.1 . . ?
C34 C42 C44 111.84(13) . . ?
C34 C42 H42 107.8 . . ?
C34 C42 C43 109.97(13) . . ?
C44 C42 H42 107.8 . . ?
C44 C42 C43 111.55(13) . . ?
C43 C42 H42 107.8 . . ?
C36 C35 C34 120.81(14) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C14 C17 C20 108.14(14) . . ?
C19 C17 C14 110.99(13) . . ?
C19 C17 C20 108.68(16) . . ?
C18 C17 C14 111.70(15) . . ?
C18 C17 C20 108.52(15) . . ?
C18 C17 C19 108.73(16) . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.46(14) . . ?
C16 C15 H15 119.3 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C3 C4 C7 119.65(15) . . ?
C5 C4 C3 118.29(14) . . ?
C5 C4 C7 122.05(15) . . ?
C6 C5 C4 120.48(15) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C8 C7 C4 108.92(15) . . ?
C9 C7 C4 109.19(16) . . ?
C9 C7 C8 109.80(19) . . ?
C10 C7 C4 112.04(17) . . ?
C10 C7 C8 108.62(18) . . ?
C10 C7 C9 108.25(19) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 C25 119.41(15) . . ?
C23 C24 H24 120.3 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O2 B1 N2 112.69(12) . . ?
O2 B1 N1 121.38(12) . . ?
N2 B1 N1 124.32(13) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.0(2) . . ?
C55 C54 H54 120.0 . . ?
C54 C53 H53 119.9 . . ?
C52 C53 C54 120.2(2) . . ?
C52 C53 H53 119.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C54 C55 H55 120.1 . . ?
C56 C55 C54 119.7(2) . . ?
C56 C55 H55 120.1 . . ?
C53 C52 H52 120.0 . . ?
C53 C52 C51 120.0(2) . . ?
C51 C52 H52 120.0 . . ?
C59 C58 H58 120.1 . . ?
C59 C58 C57 119.8(2) . . ?
C57 C58 H58 120.1 . . ?
C52 C51 H51 120.0 . . ?
C52 C51 C56 119.9(2) . . ?
C56 C51 H51 120.0 . . ?
C58 C59 H59 120.1 . . ?
C58 C59 C57 119.7(2) . 2_776 ?
C57 C59 H59 120.1 2_776 . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C58 C57 C59 120.4(2) . 2_776 ?
C58 C57 H57 119.8 . . ?
C59 C57 H57 119.8 2_776 . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C55 C56 C51 120.1(2) . . ?
C55 C56 H56 119.9 . . ?
C51 C56 H56 119.9 . . ?

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
Fe1 Fe1 C45 O2 179.6(2) 2_666 . . . ?
Fe1 C46 C50 C49 60.26(11) . . . . ?
Fe1 C46 C47 C48 -59.95(10) . . . . ?
Fe1 C50 C49 C48 59.96(11) . . . . ?
Fe1 C48 C47 C46 60.83(10) . . . . ?
Fe1 C48 C49 C50 -60.45(11) . . . . ?
O1 C11 C16 C15 173.32(14) . . . . ?
O1 C1 C2 N1 -0.3(2) . . . . ?
O1 C1 C2 C3 179.17(12) . . . . ?
O1 C1 C6 C5 -178.53(15) . . . . ?
N2 C12 C13 C14 -178.22(13) . . . . ?
N2 C12 C11 O1 4.39(19) . . . . ?
N2 C12 C11 C16 179.51(13) . . . . ?
N2 C33 C38 C37 -178.95(12) . . . . ?
N2 C33 C38 C39 1.3(2) . . . . ?
N2 C33 C34 C42 -1.2(2) . . . . ?
N2 C33 C34 C35 -179.72(12) . . . . ?
N1 C21 C26 C27 4.9(2) . . . . ?
N1 C21 C26 C25 -176.69(13) . . . . ?
N1 C2 C3 C4 178.13(14) . . . . ?
C12 N2 C33 C38 -103.07(14) . . . . ?
C12 N2 C33 C34 75.16(16) . . . . ?
C12 N2 B1 O2 -161.79(12) . . . . ?
C12 N2 B1 N1 32.6(2) . . . . ?
C12 C13 C14 C17 176.90(14) . . . . ?
C12 C13 C14 C15 -0.6(2) . . . . ?
C12 C11 C16 C15 -1.6(2) . . . . ?
C13 C12 C11 O1 -171.56(12) . . . . ?
C13 C12 C11 C16 3.6(2) . . . . ?
C13 C14 C17 C20 -70.79(19) . . . . ?
C13 C14 C17 C19 48.3(2) . . . . ?
C13 C14 C17 C18 169.87(16) . . . . ?
C13 C14 C15 C16 2.7(2) . . . . ?
C33 N2 C12 C13 35.93(18) . . . . ?
C33 N2 C12 C11 -139.87(13) . . . . ?
C33 N2 B1 O2 12.22(18) . . . . ?
C33 N2 B1 N1 -153.44(13) . . . . ?
C33 C38 C37 C36 -2.0(2) . . . . ?
C33 C38 C39 C41 124.04(15) . . . . ?
C33 C38 C39 C40 -112.88(16) . . . . ?
C33 C34 C42 C44 127.74(15) . . . . ?
C33 C34 C42 C43 -107.74(16) . . . . ?
C33 C34 C35 C36 -0.7(2) . . . . ?
C22 C21 C26 C27 -175.39(14) . . . . ?
C22 C21 C26 C25 3.0(2) . . . . ?
C22 C23 C24 C25 1.9(3) . . . . ?
C46 Fe1 C45 Fe1 -161.59(5) . . . 2_666 ?
C46 Fe1 C45 O2 18.02(19) . . . . ?
C46 C50 C49 Fe1 -60.88(10) . . . . ?
C46 C50 C49 C48 -0.92(17) . . . . ?
C38 C33 C34 C42 176.95(13) . . . . ?
C38 C33 C34 C35 -1.6(2) . . . . ?
C38 C37 C36 C35 -0.1(2) . . . . ?
C11 O1 C1 C2 80.61(16) . . . . ?
C11 O1 C1 C6 -101.91(16) . . . . ?
C11 C12 C13 C14 -2.4(2) . . . . ?
C11 C16 C15 C14 -1.6(3) . . . . ?
C45 Fe1 C45 Fe1 0.000(0) 2_666 . . 2_666 ?
C45 Fe1 C45 O2 179.6(2) 2_666 . . . ?
C45 O2 B1 N2 115.70(17) . . . . ?
C45 O2 B1 N1 -78.2(2) . . . . ?
C50 Fe1 C45 Fe1 -131.79(7) . . . 2_666 ?
C50 Fe1 C45 O2 47.8(2) . . . . ?
C50 C46 C47 Fe1 59.37(11) . . . . ?
C50 C46 C47 C48 -0.58(17) . . . . ?
C21 N1 C2 C1 -152.57(13) . . . . ?
C21 N1 C2 C3 27.98(19) . . . . ?
C21 N1 B1 O2 -75.42(16) . . . . ?
C21 N1 B1 N2 89.04(16) . . . . ?
C21 C22 C30 C32 -103.68(17) . . . . ?
C21 C22 C30 C31 133.39(15) . . . . ?
C21 C22 C23 C24 0.5(2) . . . . ?
C21 C26 C27 C28 -130.09(15) . . . . ?
C21 C26 C27 C29 106.29(17) . . . . ?
C21 C26 C25 C24 -0.6(2) . . . . ?
C48 Fe1 C45 Fe1 129.97(8) . . . 2_666 ?
C48 Fe1 C45 O2 -50.4(2) . . . . ?
C1 O1 C11 C12 -110.01(14) . . . . ?
C1 O1 C11 C16 74.91(17) . . . . ?
C1 C2 C3 C4 -1.3(2) . . . . ?
C1 C6 C5 C4 0.1(3) . . . . ?
C26 C25 C24 C23 -1.8(3) . . . . ?
C30 C22 C21 N1 -5.2(2) . . . . ?
C30 C22 C21 C26 175.14(13) . . . . ?
C30 C22 C23 C24 -177.69(15) . . . . ?
C2 N1 C21 C22 72.74(16) . . . . ?
C2 N1 C21 C26 -107.58(15) . . . . ?
C2 N1 B1 O2 111.71(16) . . . . ?
C2 N1 B1 N2 -83.83(18) . . . . ?
C2 C1 C6 C5 -1.2(2) . . . . ?
C2 C3 C4 C5 0.4(2) . . . . ?
C2 C3 C4 C7 -179.59(15) . . . . ?
C37 C38 C39 C41 -55.71(19) . . . . ?
C37 C38 C39 C40 67.37(18) . . . . ?
C37 C36 C35 C34 1.5(2) . . . . ?
C39 C38 C37 C36 177.76(14) . . . . ?
C34 C33 C38 C37 2.9(2) . . . . ?
C34 C33 C38 C39 -176.88(13) . . . . ?
C27 C26 C25 C24 177.85(15) . . . . ?
C25 C26 C27 C28 51.52(19) . . . . ?
C25 C26 C27 C29 -72.10(18) . . . . ?
C47 Fe1 C45 Fe1 158.09(6) . . . 2_666 ?
C47 Fe1 C45 O2 -22.30(19) . . . . ?
C47 C46 C50 Fe1 -59.33(10) . . . . ?
C47 C46 C50 C49 0.93(17) . . . . ?
C47 C48 C49 Fe1 61.02(10) . . . . ?
C47 C48 C49 C50 0.57(17) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
C3 C4 C7 C8 57.7(2) . . . . ?
C3 C4 C7 C9 -62.2(2) . . . . ?
C3 C4 C7 C10 177.89(18) . . . . ?
C6 C1 C2 N1 -177.74(14) . . . . ?
C6 C1 C2 C3 1.7(2) . . . . ?
C23 C22 C21 N1 176.77(13) . . . . ?
C23 C22 C21 C26 -2.9(2) . . . . ?
C23 C22 C30 C32 74.38(19) . . . . ?
C23 C22 C30 C31 -48.55(19) . . . . ?
C49 Fe1 C45 Fe1 -170.4(3) . . . 2_666 ?
C49 Fe1 C45 O2 9.2(5) . . . . ?
C49 C48 C47 Fe1 -60.83(11) . . . . ?
C49 C48 C47 C46 0.00(17) . . . . ?
C42 C34 C35 C36 -179.23(13) . . . . ?
C35 C34 C42 C44 -53.79(18) . . . . ?
C35 C34 C42 C43 70.73(18) . . . . ?
C17 C14 C15 C16 -174.80(15) . . . . ?
C15 C14 C17 C20 106.61(19) . . . . ?
C15 C14 C17 C19 -134.26(17) . . . . ?
C15 C14 C17 C18 -12.7(2) . . . . ?
C5 C4 C7 C8 -122.2(2) . . . . ?
C5 C4 C7 C9 117.9(2) . . . . ?
C5 C4 C7 C10 -2.0(3) . . . . ?
C7 C4 C5 C6 -179.75(17) . . . . ?
B1 O2 C45 Fe1 20.3(3) . . . . ?
B1 O2 C45 Fe1 -160.22(14) . . . 2_666 ?
B1 N2 C12 C13 -149.76(14) . . . . ?
B1 N2 C12 C11 34.44(19) . . . . ?
B1 N2 C33 C38 82.41(17) . . . . ?
B1 N2 C33 C34 -99.36(15) . . . . ?
B1 N1 C21 C22 -100.89(15) . . . . ?
B1 N1 C21 C26 78.80(16) . . . . ?
B1 N1 C2 C1 20.1(2) . . . . ?
B1 N1 C2 C3 -159.36(14) . . . . ?
C54 C53 C52 C51 -1.2(3) . . . . ?
C54 C55 C56 C51 -0.4(4) . . . . ?
C53 C54 C55 C56 0.6(3) . . . . ?
C53 C52 C51 C56 1.4(4) . . . . ?
C55 C54 C53 C52 0.1(3) . . . . ?
C52 C51 C56 C55 -0.7(4) . . . . ?
C59 C58 C57 C59 0.2(4) . . . 2_776 ?
C57 C58 C59 C57 -0.2(4) . . . 2_776 ?

_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
;
####################################################################### 
# 
# 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_2-THF
_database_code_depnum_ccdc_archive 'CCDC 2301633'
loop_
_audit_author_name
_audit_author_address
'Jamie Hicks'
;Australian National University
Australia
;
_audit_update_record             
;
2023-10-17 deposited with the CCDC.	2023-11-09 downloaded from the CCDC.
;
_audit_creation_date             2023-03-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C52 H74 Mg N2 O3)'
_chemical_formula_sum            'C104 H148 Mg2 N4 O6'
_chemical_formula_weight         1598.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         C70H70O3N2Mg
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'
Mg Mg 0.1719 0.1771 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.18110(10)
_cell_length_b                   11.81750(10)
_cell_length_c                   27.6540(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.4550(10)
_cell_angle_gamma                90
_cell_volume                     4825.03(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    36957
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      77.7350
_cell_measurement_theta_min      3.7310
_shelx_estimated_absorpt_T_max   0.940
_shelx_estimated_absorpt_T_min   0.810
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.74a (Rigaku Oxford Diffraction, 2022)
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    1.101
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            65697
_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         78.077
_diffrn_reflns_theta_min         3.735
_diffrn_ambient_temperature      150.00
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_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   -114.00 -67.00   0.50    0.28    --  -46.57-135.00  49.00   94
  2  ω    -93.00 -55.00   0.50    0.28    --  -46.57 135.00 114.00   76
  3  ω    -74.00 -20.00   0.50    0.28    --  -46.57 134.00 -64.00  108
  4  ω   -117.00 -92.00   0.50    0.28    --  -46.57-134.00-131.00   50
  5  ω     61.00  86.00   0.50    0.28    --   46.57-135.00  49.00   50
  6  ω     40.00  97.00   0.50    0.28    --   46.57-134.00-131.00  114
  7  ω    109.00 134.00   0.50    1.11    --  107.75 134.00 -64.00   50
  8  ω     60.00 119.00   0.50    1.11    --  107.75-134.00-131.00  118
  9  ω     59.00  85.00   0.50    1.11    --  107.75-135.00  49.00   52
 10  ω     91.00 130.00   0.50    1.11    --  107.75 135.00 114.00   78
 11  ω   -118.00 -24.00   0.50    0.28    --  -46.57 -77.00  60.00  188
 12  ω   -119.00 -32.00   0.50    0.28    --  -46.57 -57.00 -60.00  174
 13  ω     43.00 119.00   0.50    0.28    --   46.57  77.00-120.00  152
 14  ω     35.00  81.00   0.50    0.28    --   46.57-125.00-180.00   92
 15  ω    -12.00  60.00   0.50    0.28    --   46.57 -38.00  90.00  144
 16  ω     95.00 175.00   0.50    1.11    --  107.75  45.00  30.00  160
 17  ω    119.00 178.00   0.50    1.11    --  107.75  45.00 150.00  118
 18  ω     39.00  68.00   0.50    1.11    --  107.75 -45.00   0.00   58
 19  ω     69.00 107.00   0.50    1.11    --  107.75-102.00 -33.50   76
 20  ω     53.00  81.00   0.50    1.11    --  107.75 -95.00-150.00   56
 21  ω     92.00 126.00   0.50    1.11    --  107.75-144.00  98.33   68
 22  ω     35.00 105.00   0.50    1.11    --  107.75 -95.00  60.00  140
 23  ω     95.00 161.00   0.50    1.11    --  107.75  15.00 -60.00  132
 24  ω    115.00 161.00   0.50    1.11    --  107.75  45.00 -60.00   92
 25  ω     41.00  79.00   0.50    1.11    --  107.75-125.00   0.00   76
 26  ω     59.00 119.00   0.50    1.11    --  107.75 -61.00 -90.00  120
 27  ω     36.00  96.00   0.50    1.11    --  107.75 -45.00  90.00  120
 28  ω     35.00 116.00   0.50    1.11    --  107.75 -77.00  60.00  162
 29  ω     95.00 177.00   0.50    1.11    --  107.75  15.00-150.00  164
 30  ω     70.00 100.00   0.50    1.11    --  107.75 -95.00 -90.00   60
 31  ω     56.00  95.00   0.50    1.11    --  107.75-125.00 150.00   78
 32  ω     53.00 121.00   0.50    1.11    --  107.75 -30.00  30.00  136
 33  ω     92.00 118.00   0.50    1.11    --  107.75 -45.00   0.00   52
 34  ω     35.00 114.00   0.50    1.11    --  107.75 -61.00-180.00  158
 35  ω     80.00 105.00   0.50    1.11    --  107.75 -95.00 120.00   50
 36  ω     36.00  74.00   0.50    1.11    --  107.75 -95.00 -60.00   76
 37  ω     62.00 107.00   0.50    1.11    --  107.75-102.00-111.47   90
 38  ω     70.00 107.00   0.50    1.11    --  107.75-104.00   4.21   74
 39  ω    105.00 178.00   0.50    1.11    --  107.75  30.00-120.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0171356000
_diffrn_orient_matrix_UB_12      -0.1278374000
_diffrn_orient_matrix_UB_13      -0.0082830000
_diffrn_orient_matrix_UB_21      -0.0225843000
_diffrn_orient_matrix_UB_22      0.0187485000
_diffrn_orient_matrix_UB_23      -0.0566741000
_diffrn_orient_matrix_UB_31      0.1003984000
_diffrn_orient_matrix_UB_32      -0.0175505000
_diffrn_orient_matrix_UB_33      -0.0003192000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8994
_reflns_number_total             10166
_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 1.171.42.74a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.74a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.74a (Rigaku OD, 2022)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         10166
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.073
_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)+(0.0522P)²+1.1537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1078
_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. Restrained distances
 C7-C9A = C9-C7 = C7-C10A = C7-C10 = C7-C8A = C8-C7
 1.53 with sigma of 0.008
 C8-C9 = C9-C10 = C10-C8 = C8A-C9A = C9A-C10A = C10A-C8A
 2.5 with sigma of 0.008
3. Uiso/Uaniso restraints and constraints
C7 \\sim C10 \\sim C10A \\sim C9 \\sim C9A \\sim C8 \\sim C8A: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
4. Others
 Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=
 Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=1-FVAR(1)
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C27(H27), C42(H42), C39(H39), C30(H30)
5.b Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C49(H49A,
 H49B), C52(H52A,H52B), C51(H51A,H51B), C50(H50A,H50B)
5.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C15(H15), C13(H13), C6(H6), C5(H5), C3(H3), C23(H23), C25(H25),
 C24(H24), C35(H35), C37(H37), C36(H36)
5.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C19(H19A,H19B,H19C), C28(H28A,H28B,H28C), C44(H44A,H44B,
 H44C), C41(H41A,H41B,H41C), C20(H20A,H20B,H20C), C40(H40A,H40B,H40C), C18(H18A,
 H18B,H18C), C43(H43A,H43B,H43C), C31(H31A,H31B,H31C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C32(H32A,H32B,H32C), C10(H10A,H10B,H10C), C10A(H10D,H10E,H10F),
 C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Mg1 Mg 0.78097(2) 0.73680(3) 0.48329(2) 0.02498(9) Uani 1 1 d . . . . .
O1 O 0.79491(5) 0.55840(6) 0.48969(3) 0.02577(16) Uani 1 1 d . . . . .
O2 O 0.76879(6) 0.91105(7) 0.47886(3) 0.03471(18) Uani 1 1 d . . . . .
O3 O 0.90481(6) 0.74245(7) 0.46056(3) 0.03563(19) Uani 1 1 d . . . . .
N1 N 0.67624(6) 0.68419(7) 0.42689(3) 0.02632(18) Uani 1 1 d . . . . .
N2 N 0.80748(6) 0.71447(8) 0.55822(3) 0.02727(19) Uani 1 1 d . . . . .
C11 C 0.79588(7) 0.51703(9) 0.53782(4) 0.0242(2) Uani 1 1 d . . . . .
C2 C 0.68481(7) 0.57302(9) 0.41395(4) 0.0256(2) Uani 1 1 d . . . . .
C12 C 0.80835(7) 0.60394(9) 0.57408(4) 0.0258(2) Uani 1 1 d . . . . .
C1 C 0.74830(7) 0.50346(9) 0.44590(4) 0.0251(2) Uani 1 1 d . . . . .
C16 C 0.78819(7) 0.40527(9) 0.54936(4) 0.0271(2) Uani 1 1 d . . . . .
H16 H 0.777390 0.349874 0.523760 0.033 Uiso 1 1 calc R U . . .
C15 C 0.79627(7) 0.37267(9) 0.59893(4) 0.0282(2) Uani 1 1 d . . . . .
H15 H 0.790702 0.295176 0.606852 0.034 Uiso 1 1 calc R U . . .
C14 C 0.81240(7) 0.45336(9) 0.63654(4) 0.0280(2) Uani 1 1 d . . . . .
C21 C 0.60034(7) 0.73961(9) 0.39564(4) 0.0281(2) Uani 1 1 d . . . . .
C33 C 0.82646(8) 0.79942(9) 0.59582(4) 0.0291(2) Uani 1 1 d . . . . .
C13 C 0.81844(7) 0.56713(9) 0.62340(4) 0.0291(2) Uani 1 1 d . . . . .
H13 H 0.829954 0.622191 0.649137 0.035 Uiso 1 1 calc R U . . .
C6 C 0.76998(8) 0.39689(9) 0.43262(4) 0.0304(2) Uani 1 1 d . . . . .
H6 H 0.817352 0.355624 0.453821 0.036 Uiso 1 1 calc R U . . .
C5 C 0.72242(8) 0.34914(10) 0.38796(4) 0.0324(2) Uani 1 1 d . . . . .
H5 H 0.736848 0.274993 0.378998 0.039 Uiso 1 1 calc R U . . .
C3 C 0.63665(8) 0.52049(10) 0.36985(4) 0.0305(2) Uani 1 1 d . . . . .
H3 H 0.590285 0.562277 0.348170 0.037 Uiso 1 1 calc R U . . .
C26 C 0.51381(8) 0.72644(10) 0.40523(4) 0.0309(2) Uani 1 1 d . . . . .
C22 C 0.61069(8) 0.80423(10) 0.35441(4) 0.0338(2) Uani 1 1 d . . . . .
C27 C 0.49894(8) 0.65643(10) 0.44881(4) 0.0338(2) Uani 1 1 d . . . . .
H27 H 0.559705 0.637674 0.470392 0.041 Uiso 1 1 calc R U . . .
C38 C 0.75535(8) 0.86589(10) 0.60602(4) 0.0332(2) Uani 1 1 d . . . . .
C4 C 0.65378(8) 0.41031(10) 0.35656(4) 0.0310(2) Uani 1 1 d . . . . .
C34 C 0.91673(8) 0.82237(10) 0.62082(4) 0.0344(2) Uani 1 1 d . . . . .
C17 C 0.82166(8) 0.42273(10) 0.69151(4) 0.0344(2) Uani 1 1 d . . . . .
C42 C 0.99574(8) 0.75612(11) 0.60996(5) 0.0376(3) Uani 1 1 d . . . . .
H42 H 0.970164 0.693306 0.586681 0.045 Uiso 1 1 calc R U . . .
C48 C 0.68396(8) 0.97313(10) 0.46233(5) 0.0363(3) Uani 1 1 d . . . . .
H48A H 0.641990 0.956375 0.483956 0.044 Uiso 1 1 calc R U . . .
H48B H 0.654072 0.953104 0.427632 0.044 Uiso 1 1 calc R U . . .
C23 C 0.53437(9) 0.85261(12) 0.32332(5) 0.0421(3) Uani 1 1 d . . . . .
H23 H 0.541083 0.896487 0.295617 0.051 Uiso 1 1 calc R U . . .
C39 C 0.65695(8) 0.83995(10) 0.58159(5) 0.0361(3) Uani 1 1 d . . . . .
H39 H 0.654403 0.812144 0.547135 0.043 Uiso 1 1 calc R U . . .
C25 C 0.43941(9) 0.77587(11) 0.37295(5) 0.0392(3) Uani 1 1 d . . . . .
H25 H 0.380841 0.766773 0.379141 0.047 Uiso 1 1 calc R U . . .
C7 C 0.59976(9) 0.36229(11) 0.30678(4) 0.0404(3) Uani 1 1 d D U . . .
C30 C 0.70260(9) 0.81766(12) 0.34209(5) 0.0410(3) Uani 1 1 d . . . . .
H30 H 0.749216 0.791757 0.371827 0.049 Uiso 1 1 calc R U . . .
C24 C 0.44915(9) 0.83783(12) 0.33210(5) 0.0445(3) Uani 1 1 d . . . . .
H24 H 0.397609 0.870017 0.310232 0.053 Uiso 1 1 calc R U . . .
C45 C 0.83871(9) 0.98842(10) 0.50530(5) 0.0408(3) Uani 1 1 d . . . . .
H45A H 0.884747 1.002043 0.485810 0.049 Uiso 1 1 calc R U . . .
H45B H 0.869181 0.956763 0.538072 0.049 Uiso 1 1 calc R U . . .
C35 C 0.93415(10) 0.91064(12) 0.65539(5) 0.0442(3) Uani 1 1 d . . . . .
H35 H 0.994834 0.926095 0.672453 0.053 Uiso 1 1 calc R U . . .
C37 C 0.77663(10) 0.95367(11) 0.64057(5) 0.0432(3) Uani 1 1 d . . . . .
H37 H 0.729276 0.999207 0.647259 0.052 Uiso 1 1 calc R U . . .
C29 C 0.45056(9) 0.54497(11) 0.43114(5) 0.0416(3) Uani 1 1 d . . . . .
H29A H 0.441079 0.502336 0.459903 0.062 Uiso 1 1 calc R U . . .
H29B H 0.487750 0.500184 0.413642 0.062 Uiso 1 1 calc R U . . .
H29C H 0.391881 0.561094 0.408580 0.062 Uiso 1 1 calc R U . . .
C19 C 0.81810(11) 0.29485(12) 0.69968(5) 0.0457(3) Uani 1 1 d . . . . .
H19A H 0.866846 0.258016 0.687720 0.069 Uiso 1 1 calc R U . . .
H19B H 0.759489 0.265388 0.681332 0.069 Uiso 1 1 calc R U . . .
H19C H 0.825694 0.279294 0.735222 0.069 Uiso 1 1 calc R U . . .
C28 C 0.44613(9) 0.72300(12) 0.48028(5) 0.0417(3) Uani 1 1 d . . . . .
H28A H 0.385316 0.739891 0.460286 0.063 Uiso 1 1 calc R U . . .
H28B H 0.477910 0.793894 0.491412 0.063 Uiso 1 1 calc R U . . .
H28C H 0.441368 0.677815 0.509275 0.063 Uiso 1 1 calc R U . . .
C46 C 0.79003(10) 1.09678(11) 0.51162(6) 0.0480(3) Uani 1 1 d . . . . .
H46A H 0.829469 1.163501 0.511632 0.058 Uiso 1 1 calc R U . . .
H46B H 0.768455 1.096060 0.542755 0.058 Uiso 1 1 calc R U . . .
C36 C 0.86490(11) 0.97572(12) 0.66519(5) 0.0499(3) Uani 1 1 d . . . . .
H36 H 0.877943 1.035424 0.688776 0.060 Uiso 1 1 calc R U . . .
C44 C 1.05274(10) 0.83059(13) 0.58405(6) 0.0481(3) Uani 1 1 d . . . . .
H44A H 1.014634 0.860320 0.553090 0.072 Uiso 1 1 calc R U . . .
H44B H 1.102114 0.785656 0.576491 0.072 Uiso 1 1 calc R U . . .
H44C H 1.078087 0.893646 0.605899 0.072 Uiso 1 1 calc R U . . .
C47 C 0.71130(10) 1.09616(11) 0.46618(6) 0.0483(3) Uani 1 1 d . . . . .
H47A H 0.661180 1.144950 0.471219 0.058 Uiso 1 1 calc R U . . .
H47B H 0.730600 1.121570 0.436127 0.058 Uiso 1 1 calc R U . . .
C49 C 0.93150(9) 0.81888(13) 0.42592(5) 0.0460(3) Uani 1 1 d . . . . .
H49A H 0.982035 0.867703 0.443254 0.055 Uiso 1 1 calc R U . . .
H49B H 0.880012 0.867721 0.409833 0.055 Uiso 1 1 calc R U . . .
C41 C 0.62201(10) 0.74544(13) 0.60981(6) 0.0487(3) Uani 1 1 d . . . . .
H41A H 0.657287 0.676482 0.608610 0.073 Uiso 1 1 calc R U . . .
H41B H 0.558071 0.730895 0.594435 0.073 Uiso 1 1 calc R U . . .
H41C H 0.628232 0.768285 0.644512 0.073 Uiso 1 1 calc R U . . .
C20 C 0.91308(11) 0.46531(13) 0.72202(5) 0.0504(4) Uani 1 1 d . . . . .
H20A H 0.920179 0.443385 0.756896 0.076 Uiso 1 1 calc R U . . .
H20B H 0.915508 0.547935 0.719603 0.076 Uiso 1 1 calc R U . . .
H20C H 0.962042 0.431850 0.709092 0.076 Uiso 1 1 calc R U . . .
C52 C 0.96479(9) 0.64658(13) 0.46209(7) 0.0517(4) Uani 1 1 d . . . . .
H52A H 0.942056 0.579619 0.476953 0.062 Uiso 1 1 calc R U . . .
H52B H 1.026720 0.664523 0.481383 0.062 Uiso 1 1 calc R U . . .
C40 C 0.59400(10) 0.94254(12) 0.57757(6) 0.0484(3) Uani 1 1 d . . . . .
H40A H 0.586879 0.963327 0.610752 0.073 Uiso 1 1 calc R U . . .
H40B H 0.534687 0.923598 0.556292 0.073 Uiso 1 1 calc R U . . .
H40C H 0.620148 1.006334 0.563082 0.073 Uiso 1 1 calc R U . . .
C18 C 0.74476(12) 0.47771(16) 0.71022(5) 0.0594(4) Uani 1 1 d . . . . .
H18A H 0.686536 0.448605 0.691173 0.089 Uiso 1 1 calc R U . . .
H18B H 0.746794 0.559929 0.705993 0.089 Uiso 1 1 calc R U . . .
H18C H 0.751613 0.459860 0.745514 0.089 Uiso 1 1 calc R U . . .
C43 C 1.05525(11) 0.70301(16) 0.65661(6) 0.0598(4) Uani 1 1 d . . . . .
H43A H 1.084106 0.762930 0.679350 0.090 Uiso 1 1 calc R U . . .
H43B H 1.101980 0.656143 0.647348 0.090 Uiso 1 1 calc R U . . .
H43C H 1.017842 0.655886 0.673083 0.090 Uiso 1 1 calc R U . . .
C31 C 0.72519(13) 0.93964(14) 0.33196(6) 0.0585(4) Uani 1 1 d . . . . .
H31A H 0.787276 0.943635 0.327476 0.088 Uiso 1 1 calc R U . . .
H31B H 0.719834 0.987248 0.360154 0.088 Uiso 1 1 calc R U . . .
H31C H 0.683004 0.966530 0.301748 0.088 Uiso 1 1 calc R U . . .
C8 C 0.6266(3) 0.4303(3) 0.26378(15) 0.0402(8) Uani 0.647(11) 1 d D U P A 1
H8A H 0.692267 0.425870 0.267383 0.060 Uiso 0.647(11) 1 calc R U P A 1
H8B H 0.608677 0.509666 0.265362 0.060 Uiso 0.647(11) 1 calc R U P A 1
H8C H 0.595635 0.398046 0.231676 0.060 Uiso 0.647(11) 1 calc R U P A 1
C9 C 0.4987(3) 0.3757(6) 0.3005(3) 0.0586(13) Uani 0.647(11) 1 d D U P A 1
H9A H 0.484018 0.456005 0.302783 0.088 Uiso 0.647(11) 1 calc R U P A 1
H9B H 0.479272 0.333532 0.326740 0.088 Uiso 0.647(11) 1 calc R U P A 1
H9C H 0.467157 0.346258 0.267943 0.088 Uiso 0.647(11) 1 calc R U P A 1
C32 C 0.71113(13) 0.74238(15) 0.29882(7) 0.0627(4) Uani 1 1 d . . . . .
H32A H 0.666315 0.765382 0.268875 0.094 Uiso 1 1 calc R U . . .
H32B H 0.700425 0.663448 0.306696 0.094 Uiso 1 1 calc R U . . .
H32C H 0.772131 0.749801 0.293017 0.094 Uiso 1 1 calc R U . . .
C51 C 0.96340(11) 0.62664(17) 0.40821(8) 0.0713(6) Uani 1 1 d . . . . .
H51A H 0.909072 0.583164 0.391506 0.086 Uiso 1 1 calc R U . . .
H51B H 1.018306 0.585649 0.404483 0.086 Uiso 1 1 calc R U . . .
C50 C 0.96102(13) 0.7457(2) 0.38757(7) 0.0743(6) Uani 1 1 d . . . . .
H50A H 1.021626 0.768710 0.383557 0.089 Uiso 1 1 calc R U . . .
H50B H 0.917283 0.751169 0.354946 0.089 Uiso 1 1 calc R U . . .
C10 C 0.6238(4) 0.2381(3) 0.29895(13) 0.0608(12) Uani 0.647(11) 1 d D U P A 1
H10A H 0.586420 0.210639 0.267344 0.091 Uiso 0.647(11) 1 calc R U P A 1
H10B H 0.612450 0.191777 0.326264 0.091 Uiso 0.647(11) 1 calc R U P A 1
H10C H 0.687946 0.232718 0.298249 0.091 Uiso 0.647(11) 1 calc R U P A 1
C10A C 0.5907(7) 0.2326(4) 0.3124(4) 0.078(3) Uani 0.353(11) 1 d D U P A 2
H10D H 0.549716 0.202126 0.282474 0.117 Uiso 0.353(11) 1 calc R U P A 2
H10E H 0.566164 0.216520 0.341443 0.117 Uiso 0.353(11) 1 calc R U P A 2
H10F H 0.650365 0.197190 0.316705 0.117 Uiso 0.353(11) 1 calc R U P A 2
C8A C 0.6421(7) 0.3958(11) 0.2664(3) 0.070(2) Uani 0.353(11) 1 d D U P A 2
H8AA H 0.603489 0.372357 0.234443 0.106 Uiso 0.353(11) 1 calc R U P A 2
H8AB H 0.701486 0.359364 0.271057 0.106 Uiso 0.353(11) 1 calc R U P A 2
H8AC H 0.649700 0.478213 0.266688 0.106 Uiso 0.353(11) 1 calc R U P A 2
C9A C 0.5009(4) 0.4080(7) 0.2981(4) 0.0425(16) Uani 0.353(11) 1 d D U P A 2
H9AA H 0.499610 0.487874 0.288499 0.064 Uiso 0.353(11) 1 calc R U P A 2
H9AB H 0.479770 0.400432 0.328865 0.064 Uiso 0.353(11) 1 calc R U P A 2
H9AC H 0.461328 0.364332 0.271609 0.064 Uiso 0.353(11) 1 calc R U 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
Mg1 O1 2.1221(8) . ?
Mg1 O2 2.0685(9) . ?
Mg1 O3 2.1176(9) . ?
Mg1 N1 2.0477(9) . ?
Mg1 N2 2.0339(9) . ?
O1 C11 1.4146(12) . ?
O1 C1 1.4106(12) . ?
O2 C48 1.4601(14) . ?
O2 C45 1.4616(15) . ?
O3 C49 1.4415(15) . ?
O3 C52 1.4479(16) . ?
N1 C2 1.3757(14) . ?
N1 C21 1.4282(13) . ?
N2 C12 1.3770(14) . ?
N2 C33 1.4258(13) . ?
C11 C12 1.4170(14) . ?
C11 C16 1.3701(15) . ?
C2 C1 1.4104(14) . ?
C2 C3 1.4114(15) . ?
C12 C13 1.4056(14) . ?
C1 C6 1.3732(15) . ?
C16 H16 0.9500 . ?
C16 C15 1.4016(15) . ?
C15 H15 0.9500 . ?
C15 C14 1.3902(15) . ?
C14 C13 1.4013(16) . ?
C14 C17 1.5369(15) . ?
C21 C26 1.4080(17) . ?
C21 C22 1.4110(16) . ?
C33 C38 1.4156(16) . ?
C33 C34 1.4101(17) . ?
C13 H13 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.3964(15) . ?
C5 H5 0.9500 . ?
C5 C4 1.3933(16) . ?
C3 H3 0.9500 . ?
C3 C4 1.3937(16) . ?
C26 C27 1.5213(16) . ?
C26 C25 1.3945(16) . ?
C22 C23 1.3947(17) . ?
C22 C30 1.5197(18) . ?
C27 H27 1.0000 . ?
C27 C29 1.5317(18) . ?
C27 C28 1.5308(18) . ?
C38 C39 1.5207(17) . ?
C38 C37 1.3961(17) . ?
C4 C7 1.5376(15) . ?
C34 C42 1.5197(18) . ?
C34 C35 1.3979(17) . ?
C17 C19 1.5308(18) . ?
C17 C20 1.5317(18) . ?
C17 C18 1.5278(19) . ?
C42 H42 1.0000 . ?
C42 C44 1.5249(19) . ?
C42 C43 1.5271(19) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C47 1.5089(18) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(2) . ?
C39 H39 1.0000 . ?
C39 C41 1.5266(19) . ?
C39 C40 1.5317(18) . ?
C25 H25 0.9500 . ?
C25 C24 1.3824(19) . ?
C7 C8 1.566(3) . ?
C7 C9 1.512(4) . ?
C7 C10 1.540(3) . ?
C7 C10A 1.550(5) . ?
C7 C8A 1.467(6) . ?
C7 C9A 1.560(5) . ?
C30 H30 1.0000 . ?
C30 C31 1.523(2) . ?
C30 C32 1.520(2) . ?
C24 H24 0.9500 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.5089(18) . ?
C35 H35 0.9500 . ?
C35 C36 1.379(2) . ?
C37 H37 0.9500 . ?
C37 C36 1.379(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.519(2) . ?
C36 H36 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.515(2) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C51 1.504(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C50 1.516(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?

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 Mg1 O1 178.62(4) . . ?
O2 Mg1 O3 91.39(4) . . ?
O3 Mg1 O1 88.73(3) . . ?
N1 Mg1 O1 78.85(3) . . ?
N1 Mg1 O2 102.37(4) . . ?
N1 Mg1 O3 111.66(4) . . ?
N2 Mg1 O1 78.10(3) . . ?
N2 Mg1 O2 100.56(4) . . ?
N2 Mg1 O3 109.12(4) . . ?
N2 Mg1 N1 132.15(4) . . ?
C11 O1 Mg1 113.63(6) . . ?
C1 O1 Mg1 111.42(6) . . ?
C1 O1 C11 122.81(8) . . ?
C48 O2 Mg1 125.37(7) . . ?
C48 O2 C45 109.10(9) . . ?
C45 O2 Mg1 123.27(7) . . ?
C49 O3 Mg1 128.55(8) . . ?
C49 O3 C52 103.75(10) . . ?
C52 O3 Mg1 124.21(8) . . ?
C2 N1 Mg1 112.60(7) . . ?
C2 N1 C21 113.11(8) . . ?
C21 N1 Mg1 134.08(7) . . ?
C12 N2 Mg1 115.64(7) . . ?
C12 N2 C33 116.75(9) . . ?
C33 N2 Mg1 127.60(7) . . ?
O1 C11 C12 112.69(9) . . ?
C16 C11 O1 124.71(9) . . ?
C16 C11 C12 122.57(9) . . ?
N1 C2 C1 119.07(9) . . ?
N1 C2 C3 125.69(10) . . ?
C1 C2 C3 115.22(10) . . ?
N2 C12 C11 118.18(9) . . ?
N2 C12 C13 126.41(10) . . ?
C13 C12 C11 115.40(10) . . ?
C2 C1 O1 113.75(9) . . ?
C6 C1 O1 123.25(9) . . ?
C6 C1 C2 122.57(9) . . ?
C11 C16 H16 120.0 . . ?
C11 C16 C15 120.00(10) . . ?
C15 C16 H16 120.0 . . ?
C16 C15 H15 119.9 . . ?
C14 C15 C16 120.22(10) . . ?
C14 C15 H15 119.9 . . ?
C15 C14 C13 118.35(10) . . ?
C15 C14 C17 122.56(10) . . ?
C13 C14 C17 119.08(10) . . ?
C26 C21 N1 119.48(10) . . ?
C26 C21 C22 119.75(10) . . ?
C22 C21 N1 120.74(10) . . ?
C38 C33 N2 120.13(10) . . ?
C34 C33 N2 120.10(10) . . ?
C34 C33 C38 119.65(10) . . ?
C12 C13 H13 118.3 . . ?
C14 C13 C12 123.34(10) . . ?
C14 C13 H13 118.3 . . ?
C1 C6 H6 120.0 . . ?
C1 C6 C5 120.03(10) . . ?
C5 C6 H6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 119.96(10) . . ?
C4 C5 H5 120.0 . . ?
C2 C3 H3 118.4 . . ?
C4 C3 C2 123.22(10) . . ?
C4 C3 H3 118.4 . . ?
C21 C26 C27 121.75(10) . . ?
C25 C26 C21 119.02(11) . . ?
C25 C26 C27 119.19(11) . . ?
C21 C22 C30 121.23(10) . . ?
C23 C22 C21 119.16(11) . . ?
C23 C22 C30 119.56(11) . . ?
C26 C27 H27 107.9 . . ?
C26 C27 C29 111.32(10) . . ?
C26 C27 C28 111.39(10) . . ?
C29 C27 H27 107.9 . . ?
C28 C27 H27 107.9 . . ?
C28 C27 C29 110.33(10) . . ?
C33 C38 C39 121.03(10) . . ?
C37 C38 C33 118.87(11) . . ?
C37 C38 C39 120.06(11) . . ?
C5 C4 C3 118.60(10) . . ?
C5 C4 C7 122.16(10) . . ?
C3 C4 C7 119.18(10) . . ?
C33 C34 C42 121.72(10) . . ?
C35 C34 C33 119.11(12) . . ?
C35 C34 C42 119.15(11) . . ?
C19 C17 C14 112.35(10) . . ?
C19 C17 C20 107.55(11) . . ?
C20 C17 C14 109.28(10) . . ?
C18 C17 C14 109.49(10) . . ?
C18 C17 C19 108.29(12) . . ?
C18 C17 C20 109.85(12) . . ?
C34 C42 H42 107.7 . . ?
C34 C42 C44 110.84(11) . . ?
C34 C42 C43 112.57(12) . . ?
C44 C42 H42 107.7 . . ?
C44 C42 C43 110.21(12) . . ?
C43 C42 H42 107.7 . . ?
O2 C48 H48A 110.8 . . ?
O2 C48 H48B 110.8 . . ?
O2 C48 C47 104.71(10) . . ?
H48A C48 H48B 108.9 . . ?
C47 C48 H48A 110.8 . . ?
C47 C48 H48B 110.8 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.15(12) . . ?
C24 C23 H23 119.4 . . ?
C38 C39 H39 107.8 . . ?
C38 C39 C41 110.03(11) . . ?
C38 C39 C40 113.86(11) . . ?
C41 C39 H39 107.8 . . ?
C41 C39 C40 109.33(11) . . ?
C40 C39 H39 107.8 . . ?
C26 C25 H25 119.3 . . ?
C24 C25 C26 121.36(12) . . ?
C24 C25 H25 119.3 . . ?
C4 C7 C8 108.16(19) . . ?
C4 C7 C10 112.53(18) . . ?
C4 C7 C10A 108.5(3) . . ?
C4 C7 C9A 107.6(4) . . ?
C9 C7 C4 112.3(3) . . ?
C9 C7 C8 107.2(3) . . ?
C9 C7 C10 110.6(3) . . ?
C10 C7 C8 105.69(19) . . ?
C10A C7 C9A 104.6(4) . . ?
C8A C7 C4 110.2(4) . . ?
C8A C7 C10A 114.1(4) . . ?
C8A C7 C9A 111.5(5) . . ?
C22 C30 H30 107.1 . . ?
C22 C30 C31 113.45(12) . . ?
C22 C30 C32 111.47(12) . . ?
C31 C30 H30 107.1 . . ?
C32 C30 H30 107.1 . . ?
C32 C30 C31 110.19(12) . . ?
C23 C24 C25 119.54(11) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
O2 C45 H45A 110.6 . . ?
O2 C45 H45B 110.6 . . ?
O2 C45 C46 105.70(10) . . ?
H45A C45 H45B 108.7 . . ?
C46 C45 H45A 110.6 . . ?
C46 C45 H45B 110.6 . . ?
C34 C35 H35 119.4 . . ?
C36 C35 C34 121.25(13) . . ?
C36 C35 H35 119.4 . . ?
C38 C37 H37 119.3 . . ?
C36 C37 C38 121.44(12) . . ?
C36 C37 H37 119.3 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C45 C46 H46A 111.3 . . ?
C45 C46 H46B 111.3 . . ?
C45 C46 C47 102.27(11) . . ?
H46A C46 H46B 109.2 . . ?
C47 C46 H46A 111.3 . . ?
C47 C46 H46B 111.3 . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.67(12) . . ?
C37 C36 H36 120.2 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C48 C47 C46 102.33(11) . . ?
C48 C47 H47A 111.3 . . ?
C48 C47 H47B 111.3 . . ?
C46 C47 H47A 111.3 . . ?
C46 C47 H47B 111.3 . . ?
H47A C47 H47B 109.2 . . ?
O3 C49 H49A 110.4 . . ?
O3 C49 H49B 110.4 . . ?
O3 C49 C50 106.40(13) . . ?
H49A C49 H49B 108.6 . . ?
C50 C49 H49A 110.4 . . ?
C50 C49 H49B 110.4 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 C52 H52A 111.1 . . ?
O3 C52 H52B 111.1 . . ?
O3 C52 C51 103.29(13) . . ?
H52A C52 H52B 109.1 . . ?
C51 C52 H52A 111.1 . . ?
C51 C52 H52B 111.1 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C52 C51 H51A 111.2 . . ?
C52 C51 H51B 111.2 . . ?
C52 C51 C50 102.78(13) . . ?
H51A C51 H51B 109.1 . . ?
C50 C51 H51A 111.2 . . ?
C50 C51 H51B 111.2 . . ?
C49 C50 C51 104.55(14) . . ?
C49 C50 H50A 110.8 . . ?
C49 C50 H50B 110.8 . . ?
C51 C50 H50A 110.8 . . ?
C51 C50 H50B 110.8 . . ?
H50A C50 H50B 108.9 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C10A H10D 109.5 . . ?
C7 C10A H10E 109.5 . . ?
C7 C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C7 C8A H8AA 109.5 . . ?
C7 C8A H8AB 109.5 . . ?
C7 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7 C9A H9AA 109.5 . . ?
C7 C9A H9AB 109.5 . . ?
C7 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?

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
Mg1 O1 C11 C12 -13.67(10) . . . . ?
Mg1 O1 C11 C16 167.99(8) . . . . ?
Mg1 O1 C1 C2 -16.08(10) . . . . ?
Mg1 O1 C1 C6 156.52(9) . . . . ?
Mg1 O2 C48 C47 179.67(8) . . . . ?
Mg1 O2 C45 C46 -154.92(9) . . . . ?
Mg1 O3 C49 C50 -126.06(11) . . . . ?
Mg1 O3 C52 C51 115.87(11) . . . . ?
Mg1 N1 C2 C1 13.88(12) . . . . ?
Mg1 N1 C2 C3 -164.27(9) . . . . ?
Mg1 N1 C21 C26 -103.02(12) . . . . ?
Mg1 N1 C21 C22 79.06(13) . . . . ?
Mg1 N2 C12 C11 3.31(12) . . . . ?
Mg1 N2 C12 C13 -175.11(9) . . . . ?
Mg1 N2 C33 C38 76.96(13) . . . . ?
Mg1 N2 C33 C34 -99.05(12) . . . . ?
O1 C11 C12 N2 7.14(13) . . . . ?
O1 C11 C12 C13 -174.27(9) . . . . ?
O1 C11 C16 C15 175.58(9) . . . . ?
O1 C1 C6 C5 -178.18(10) . . . . ?
O2 C48 C47 C46 -34.63(13) . . . . ?
O2 C45 C46 C47 -30.06(14) . . . . ?
O3 C49 C50 C51 -9.03(17) . . . . ?
O3 C52 C51 C50 37.99(15) . . . . ?
N1 C2 C1 O1 1.93(14) . . . . ?
N1 C2 C1 C6 -170.72(10) . . . . ?
N1 C2 C3 C4 174.10(11) . . . . ?
N1 C21 C26 C27 1.28(16) . . . . ?
N1 C21 C26 C25 -176.57(10) . . . . ?
N1 C21 C22 C23 176.90(11) . . . . ?
N1 C21 C22 C30 -0.41(17) . . . . ?
N2 C12 C13 C14 175.40(10) . . . . ?
N2 C33 C38 C39 6.90(16) . . . . ?
N2 C33 C38 C37 -175.56(11) . . . . ?
N2 C33 C34 C42 -1.89(17) . . . . ?
N2 C33 C34 C35 176.13(11) . . . . ?
C11 O1 C1 C2 123.86(10) . . . . ?
C11 O1 C1 C6 -63.55(14) . . . . ?
C11 C12 C13 C14 -3.06(16) . . . . ?
C11 C16 C15 C14 -0.23(16) . . . . ?
C2 N1 C21 C26 82.77(12) . . . . ?
C2 N1 C21 C22 -95.15(12) . . . . ?
C2 C1 C6 C5 -6.23(17) . . . . ?
C2 C3 C4 C5 -0.72(18) . . . . ?
C2 C3 C4 C7 -177.85(11) . . . . ?
C12 N2 C33 C38 -104.10(12) . . . . ?
C12 N2 C33 C34 79.90(13) . . . . ?
C12 C11 C16 C15 -2.60(16) . . . . ?
C1 O1 C11 C12 -152.82(9) . . . . ?
C1 O1 C11 C16 28.84(15) . . . . ?
C1 C2 C3 C4 -4.12(16) . . . . ?
C1 C6 C5 C4 0.88(18) . . . . ?
C16 C11 C12 N2 -174.48(10) . . . . ?
C16 C11 C12 C13 4.11(15) . . . . ?
C16 C15 C14 C13 1.24(16) . . . . ?
C16 C15 C14 C17 179.86(10) . . . . ?
C15 C14 C13 C12 0.50(17) . . . . ?
C15 C14 C17 C19 4.21(16) . . . . ?
C15 C14 C17 C20 123.50(13) . . . . ?
C15 C14 C17 C18 -116.15(14) . . . . ?
C21 N1 C2 C1 -170.62(9) . . . . ?
C21 N1 C2 C3 11.23(15) . . . . ?
C21 C26 C27 C29 -107.85(12) . . . . ?
C21 C26 C27 C28 128.55(11) . . . . ?
C21 C26 C25 C24 -0.43(19) . . . . ?
C21 C22 C23 C24 -0.3(2) . . . . ?
C21 C22 C30 C31 -132.18(13) . . . . ?
C21 C22 C30 C32 102.72(14) . . . . ?
C33 N2 C12 C11 -175.77(9) . . . . ?
C33 N2 C12 C13 5.81(16) . . . . ?
C33 C38 C39 C41 82.23(14) . . . . ?
C33 C38 C39 C40 -154.64(12) . . . . ?
C33 C38 C37 C36 -0.8(2) . . . . ?
C33 C34 C42 C44 111.13(13) . . . . ?
C33 C34 C42 C43 -124.92(13) . . . . ?
C33 C34 C35 C36 -0.4(2) . . . . ?
C13 C14 C17 C19 -177.19(11) . . . . ?
C13 C14 C17 C20 -57.90(14) . . . . ?
C13 C14 C17 C18 62.46(15) . . . . ?
C6 C5 C4 C3 2.47(17) . . . . ?
C6 C5 C4 C7 179.50(11) . . . . ?
C5 C4 C7 C8 -110.7(2) . . . . ?
C5 C4 C7 C9 131.2(3) . . . . ?
C5 C4 C7 C10 5.6(3) . . . . ?
C5 C4 C7 C10A 33.1(5) . . . . ?
C5 C4 C7 C8A -92.5(5) . . . . ?
C5 C4 C7 C9A 145.8(4) . . . . ?
C3 C2 C1 O1 -179.73(9) . . . . ?
C3 C2 C1 C6 7.62(16) . . . . ?
C3 C4 C7 C8 66.3(2) . . . . ?
C3 C4 C7 C9 -51.8(3) . . . . ?
C3 C4 C7 C10 -177.4(3) . . . . ?
C3 C4 C7 C10A -149.9(5) . . . . ?
C3 C4 C7 C8A 84.5(6) . . . . ?
C3 C4 C7 C9A -37.2(4) . . . . ?
C26 C21 C22 C23 -1.01(17) . . . . ?
C26 C21 C22 C30 -178.33(11) . . . . ?
C26 C25 C24 C23 -0.9(2) . . . . ?
C22 C21 C26 C27 179.23(11) . . . . ?
C22 C21 C26 C25 1.37(17) . . . . ?
C22 C23 C24 C25 1.3(2) . . . . ?
C27 C26 C25 C24 -178.34(12) . . . . ?
C38 C33 C34 C42 -177.92(11) . . . . ?
C38 C33 C34 C35 0.11(17) . . . . ?
C38 C37 C36 C35 0.6(2) . . . . ?
C34 C33 C38 C39 -177.07(11) . . . . ?
C34 C33 C38 C37 0.47(17) . . . . ?
C34 C35 C36 C37 0.0(2) . . . . ?
C17 C14 C13 C12 -178.16(10) . . . . ?
C42 C34 C35 C36 177.70(13) . . . . ?
C48 O2 C45 C46 8.83(13) . . . . ?
C23 C22 C30 C31 50.52(17) . . . . ?
C23 C22 C30 C32 -74.58(16) . . . . ?
C39 C38 C37 C36 176.76(13) . . . . ?
C25 C26 C27 C29 70.00(14) . . . . ?
C25 C26 C27 C28 -53.60(15) . . . . ?
C30 C22 C23 C24 177.05(13) . . . . ?
C45 O2 C48 C47 16.35(13) . . . . ?
C45 C46 C47 C48 39.45(14) . . . . ?
C35 C34 C42 C44 -66.90(15) . . . . ?
C35 C34 C42 C43 57.06(17) . . . . ?
C37 C38 C39 C41 -95.27(14) . . . . ?
C37 C38 C39 C40 27.85(17) . . . . ?
C49 O3 C52 C51 -44.56(14) . . . . ?
C52 O3 C49 C50 33.20(15) . . . . ?
C52 C51 C50 C49 -17.44(17) . . . . ?

_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 1.426
_oxdiff_exptl_absorpt_empirical_full_min 0.601
####################################################################### 
# 
# 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_H2FNON
_database_code_depnum_ccdc_archive 'CCDC 2301630'
loop_
_audit_author_name
_audit_author_address
'Jamie Hicks'
;Australian National University
Australia
;
_audit_update_record             
;
2023-10-17 deposited with the CCDC.	2023-11-09 downloaded from the CCDC.
;
_vrf_PLAT910_H2FNON              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         24 Note 
RESPONSE: This is not unexpected with this huge unit cell. Even with 
reducing the size of beamstop, a considerable number of refections
were still masked by the beamstop. This is unavoidable. However, 
due to the large number of reflections collected (over 31,000), 
the quality and completeness of this data are not significantly 
affected.
;
_audit_creation_date             2021-04-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H60 N2 O'
_chemical_formula_sum            'C44 H60 N2 O'
_chemical_formula_weight         632.94
_chemical_melting_point          ?
_chemical_oxdiff_formula         C44H44N2O1
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'
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   70.8297(10)
_cell_length_b                   10.40514(14)
_cell_length_c                   44.9198(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.4574(14)
_cell_angle_gamma                90
_cell_volume                     31908.1(8)
_cell_formula_units_Z            32
_cell_measurement_reflns_used    25907
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.6590
_cell_measurement_theta_min      3.7760
_shelx_estimated_absorpt_T_max   0.933
_shelx_estimated_absorpt_T_min   0.892
_exptl_absorpt_coefficient_mu    0.466
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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    1.054
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             11072
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1069
_diffrn_reflns_av_unetI/netI     0.0846
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       86
_diffrn_reflns_limit_h_min       -77
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            107772
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.975
_diffrn_reflns_theta_min         5.039
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     20.00 102.50   0.75    2.50    --   36.95  57.00-120.00  110
  2  ω     33.00  84.00   0.75    2.50    --   36.95-125.00 150.00   68
  3  ω     20.00 102.50   0.75    2.50    --   36.95  57.00 -30.00  110
  4  ω     36.00  85.50   0.75    2.50    --   36.95-125.00 -60.00   66
  5  ω     13.00 106.00   0.75    2.50    --   36.95  19.00  90.00  124
  6  ω    -32.00  55.00   0.75    2.50    --   36.95 -38.00  90.00  116
  7  ω     20.00  74.00   0.75    2.50    --   36.95 -99.00  30.00   72
  8  ω    116.00 161.00   0.75   10.00    --  111.00  77.00  60.00   60
  9  ω     42.00 108.00   0.75   10.00    --  111.00-111.00 150.00   88
 10  ω     42.00 105.00   0.75   10.00    --  111.00 -92.00 -90.00   84
 11  ω     97.00 178.00   0.75   10.00    --  111.00  50.00-180.00  108
 12  ω     43.00 108.25   0.75   10.00    --  111.00-111.00  90.00   87
 13  ω     92.00 171.50   0.75   10.00    --  111.00  38.00 -90.00  106
 14  ω     63.50 131.00   0.75   10.00    --  111.00 -64.00 120.00   90
 15  ω     50.00 108.50   0.75   10.00    --  111.00-111.00-120.00   78
 16  ω     41.00  74.00   0.75   10.00    --  111.00-111.00  60.00   44
 17  ω     42.00 128.25   0.75   10.00    --  111.00 -38.00-120.00  115
 18  ω     42.00 108.00   0.75   10.00    --  111.00-111.00  30.00   88
 19  ω    103.00 178.00   0.75   10.00    --  111.00  77.00 -60.00  100
 20  ω     53.00  87.50   0.75   10.00    --  111.00 -50.00  30.00   46
 21  ω    102.00 127.50   0.75   10.00    --  111.00 -50.00  30.00   34
 22  ω     95.00 167.75   0.75   10.00    --  111.00  50.00-150.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0148090000
_diffrn_orient_matrix_UB_12      0.0655145000
_diffrn_orient_matrix_UB_13      0.0271970000
_diffrn_orient_matrix_UB_21      -0.0010551000
_diffrn_orient_matrix_UB_22      -0.1162713000
_diffrn_orient_matrix_UB_23      0.0207433000
_diffrn_orient_matrix_UB_31      0.0169973000
_diffrn_orient_matrix_UB_32      -0.0643155000
_diffrn_orient_matrix_UB_33      -0.0098161000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                23219
_reflns_number_total             31872
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1910
_refine_ls_number_reflns         31872
_refine_ls_number_restraints     437
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0686
_refine_ls_restrained_S_all      1.243
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0900P)²+12.3772P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1782
_refine_ls_wR_factor_ref         0.2086
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C17-C18 = C17-C19 = C17-C20
 1.53 with sigma of 0.008
 C38-C39 = C39-C40 = C39-C41 = C39-C40A
 1.53 with sigma of 0.005
 C166-C274 = C274-C275 = C274-C276
 1.53 with sigma of 0.008
 C17-C18A = C17-C19A = C17-C20A
 1.53 with sigma of 0.008
 C70-C71 = C71-C72 = C71-C73
 1.53 with sigma of 0.008
 C70-C71A = C71A-C72A = C71A-C73A
 1.53 with sigma of 0.008
 C122-C130 = C130-C131 = C130-C132
 1.53 with sigma of 0.008
 C122-C230 = C230-C231 = C230-C232
 1.53 with sigma of 0.008
 C170-C171 = C171-C172 = C171-C173
 1.53 with sigma of 0.008
 C170-C271 = C271-C272 = C271-C273
 1.53 with sigma of 0.008
 C166-C174 = C174-C175 = C174-C176
 1.53 with sigma of 0.008
 C39-C40
 2.5 with sigma of 0.008
 C18-C19 = C19-C20 = C20-C18
 2.5 with sigma of 0.008
 C175-C176 = C275-C276
 2.5 with sigma of 0.008
 C18A-C19A = C19A-C20A = C20A-C18A
 2.5 with sigma of 0.008
 C72-C73 = C72A-C73A
 2.5 with sigma of 0.008
 C131-C132 = C231-C232
 2.5 with sigma of 0.008
3. Uiso/Uaniso restraints and constraints
C39 \\sim C40 \\sim C41 \\sim C40A: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
C17 \\sim C18 \\sim C19 \\sim C20 \\sim C18A \\sim C19A \\sim C20A: within 2A
with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C174 \\sim C175 \\sim C176 \\sim C274 \\sim C275 \\sim C276: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.006 within 2A
C71 \\sim C72 \\sim C73 \\sim C71A \\sim C72A \\sim C73A: within 2A with sigma
of 0.005 and sigma for terminal atoms of 0.01 within 2A
C130 \\sim C131 \\sim C132 \\sim C230 \\sim C231 \\sim C232: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C171 \\sim C172 \\sim C173 \\sim C271 \\sim C272 \\sim C273: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
Uanis(C75) \\sim Ueq, Uanis(C116) \\sim Ueq, Uanis(C275) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C19A)=Sof(H19D)=Sof(H19E)=
 Sof(H19F)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(1)
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(1)
 Sof(H39A)=Sof(C71A)=Sof(H71A)=Sof(C72A)=Sof(H72D)=Sof(H72E)=Sof(H72F)=
 Sof(C73A)=Sof(H73D)=Sof(H73E)=Sof(H73F)=Sof(C40A)=Sof(H40D)=Sof(H40E)=
 Sof(H40F)=1-FVAR(2)
 Sof(H39)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C71)=Sof(H71)=Sof(C72)=
 Sof(H72A)=Sof(H72B)=Sof(H72C)=Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=FVAR(2)
 Sof(C230)=Sof(H230)=Sof(C231)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C232)=
 Sof(H23D)=Sof(H23E)=Sof(H23F)=1-FVAR(3)
 Sof(C130)=Sof(H130)=Sof(C131)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C132)=
 Sof(H13D)=Sof(H13E)=Sof(H13F)=FVAR(3)
 Sof(C271)=Sof(H271)=Sof(C272)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C273)=
 Sof(H27D)=Sof(H27E)=Sof(H27F)=1-FVAR(4)
 Sof(C171)=Sof(H171)=Sof(C172)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C173)=
 Sof(H17D)=Sof(H17E)=Sof(H17F)=FVAR(4)
 Sof(C274)=Sof(H274)=Sof(C275)=Sof(H27G)=Sof(H27H)=Sof(H27I)=Sof(C276)=
 Sof(H27J)=Sof(H27K)=Sof(H27L)=1-FVAR(5)
 Sof(C174)=Sof(H174)=Sof(C175)=Sof(H17G)=Sof(H17H)=Sof(H17I)=Sof(C176)=
 Sof(H17J)=Sof(H17K)=Sof(H17L)=FVAR(5)
5.a Ternary CH refined with riding coordinates:
 C27(H27), C30(H30), C39(H39), C39(H39A), C42(H42), C71(H71), C74(H74),
 C83(H83), C86(H86), C115(H115), C118(H118), C127(H127), C130(H130), C159(H159),
  C162(H162), C171(H171), C174(H174), C230(H230), C271(H271), C274(H274),
 C71A(H71A)
5.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3A), C3(H3), N4(H4), N5(H5A), C5(H5), N6(H6A), C6(H6),
 N7(H7), N8(H8), C13(H13), C15(H15), C16(H16), C23(H23), C24(H24), C25(H25),
 C35(H35), C36(H36), C37(H37), C47(H47), C49(H49), C50(H50), C57(H57), C59(H59),
  C60(H60), C67(H67), C68(H68), C69(H69), C79(H79), C80(H80), C81(H81),
 C91(H91), C93(H93), C94(H94), C101(H101), C103(H103), C104(H104), C111(H111),
 C112(H112), C113(H113), C123(H123), C124(H124), C125(H125), C135(H135),
 C137(H137), C138(H138), C145(H145), C147(H147), C148(H148), C155(H155),
 C156(H156), C157(H157), C167(H167), C168(H168), C169(H169)
5.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C40(H40A,H40B,H40C), C41(H41A,
 H41B,H41C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C52(H52A,H52B,H52C),
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C62(H62A,H62B,H62C), C63(H63A,H63B,
 H63C), C64(H64A,H64B,H64C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C75(H75A,
 H75B,H75C), C76(H76A,H76B,H76C), C84(H84A,H84B,H84C), C85(H85A,H85B,H85C),
 C87(H87A,H87B,H87C), C88(H88A,H88B,H88C), C96(H96A,H96B,H96C), C97(H97A,H97B,
 H97C), C98(H98A,H98B,H98C), C106(H10D,H10E,H10F), C107(H10G,H10H,H10I),
 C108(H10J,H10K,H10L), C116(H11A,H11B,H11C), C117(H11D,H11E,H11F), C119(H11G,
 H11H,H11I), C120(H12A,H12B,H12C), C128(H12D,H12E,H12F), C129(H12G,H12H,H12I),
 C131(H13A,H13B,H13C), C132(H13D,H13E,H13F), C140(H14A,H14B,H14C), C141(H14D,
 H14E,H14F), C142(H14G,H14H,H14I), C150(H15A,H15B,H15C), C151(H15D,H15E,H15F),
 C152(H15G,H15H,H15I), C160(H16A,H16B,H16C), C161(H16D,H16E,H16F), C163(H16G,
 H16H,H16I), C164(H16J,H16K,H16L), C172(H17A,H17B,H17C), C173(H17D,H17E,H17F),
 C175(H17G,H17H,H17I), C176(H17J,H17K,H17L), C231(H23A,H23B,H23C), C232(H23D,
 H23E,H23F), C272(H27A,H27B,H27C), C273(H27D,H27E,H27F), C275(H27G,H27H,H27I),
 C276(H27J,H27K,H27L), C18A(H18D,H18E,H18F), C19A(H19D,H19E,H19F), C20A(H20D,
 H20E,H20F), C72A(H72D,H72E,H72F), C73A(H73D,H73E,H73F), C40A(H40D,H40E,H40F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.53883(2) 1.02662(13) 0.41150(3) 0.0319(3) Uani 1 1 d . . . . .
N1 N 0.54021(2) 1.09149(15) 0.46865(3) 0.0301(3) Uani 1 1 d . . . . .
H1 H 0.529466 1.092672 0.453326 0.036 Uiso 1 1 calc R U . . .
C1 C 0.55758(3) 1.04504(17) 0.43099(4) 0.0296(3) Uani 1 1 d . . . . .
O2 O 0.40683(2) 0.07778(16) 0.27660(3) 0.0450(3) Uani 1 1 d . . . . .
N2 N 0.54317(3) 0.76571(16) 0.40837(3) 0.0366(3) Uani 1 1 d . . . . .
H2 H 0.542344 0.804606 0.425372 0.044 Uiso 1 1 calc R U . . .
C2 C 0.55808(2) 1.07926(17) 0.46136(4) 0.0282(3) Uani 1 1 d . . . . .
O3 O 0.71447(2) 0.13993(15) 0.40778(3) 0.0450(3) Uani 1 1 d . . . . .
N3 N 0.42598(3) 0.1848(2) 0.23918(5) 0.0489(4) Uani 1 1 d . . . . .
H3A H 0.426687 0.101924 0.243276 0.059 Uiso 1 1 calc R U . . .
C3 C 0.57620(3) 1.10183(18) 0.48218(4) 0.0307(3) Uani 1 1 d . . . . .
H3 H 0.576744 1.122486 0.502992 0.037 Uiso 1 1 calc R U . . .
O4 O 0.32580(2) -0.04176(15) 0.39023(3) 0.0393(3) Uani 1 1 d . . . . .
N4 N 0.43659(2) 0.1169(2) 0.32838(4) 0.0461(4) Uani 1 1 d . . . . .
H4 H 0.436044 0.155660 0.310764 0.055 Uiso 1 1 calc R U . . .
C4 C 0.59371(3) 1.09480(19) 0.47316(4) 0.0332(4) Uani 1 1 d . . . . .
N5 N 0.70367(3) 0.25428(17) 0.45223(4) 0.0405(4) Uani 1 1 d . . . . .
H5A H 0.704242 0.170184 0.450584 0.049 Uiso 1 1 calc R U . . .
C5 C 0.59254(3) 1.0616(2) 0.44281(5) 0.0368(4) Uani 1 1 d . . . . .
H5 H 0.604201 1.055953 0.436246 0.044 Uiso 1 1 calc R U . . .
N6 N 0.68184(3) 0.08490(19) 0.36309(4) 0.0443(4) Uani 1 1 d . . . . .
H6A H 0.681543 0.119863 0.380794 0.053 Uiso 1 1 calc R U . . .
C6 C 0.57449(3) 1.03614(19) 0.42171(4) 0.0341(4) Uani 1 1 d . . . . .
H6 H 0.573946 1.012820 0.401052 0.041 Uiso 1 1 calc R U . . .
N7 N 0.32760(2) -0.13603(18) 0.33715(4) 0.0395(4) Uani 1 1 d . . . . .
H7 H 0.337808 -0.145830 0.353179 0.047 Uiso 1 1 calc R U . . .
C7 C 0.61335(3) 1.1196(2) 0.49679(5) 0.0383(4) Uani 1 1 d . . . . .
N8 N 0.33558(2) 0.21131(17) 0.40139(4) 0.0382(4) Uani 1 1 d . . . . .
H8 H 0.336819 0.172032 0.384659 0.046 Uiso 1 1 calc R U . . .
C8 C 0.61841(3) 1.0056(2) 0.51897(5) 0.0489(5) Uani 1 1 d . . . . .
H8A H 0.607994 0.993502 0.529331 0.073 Uiso 1 1 calc R U . . .
H8B H 0.630826 1.022436 0.534428 0.073 Uiso 1 1 calc R U . . .
H8C H 0.619671 0.927749 0.507362 0.073 Uiso 1 1 calc R U . . .
C9 C 0.61241(3) 1.2432(2) 0.51503(6) 0.0510(5) Uani 1 1 d . . . . .
H9A H 0.609357 1.316187 0.500755 0.077 Uiso 1 1 calc R U . . .
H9B H 0.625090 1.257646 0.530032 0.077 Uiso 1 1 calc R U . . .
H9C H 0.602197 1.234690 0.525932 0.077 Uiso 1 1 calc R U . . .
C10 C 0.62996(3) 1.1369(3) 0.48110(6) 0.0551(6) Uani 1 1 d . . . . .
H10A H 0.631586 1.057552 0.470304 0.083 Uiso 1 1 calc R U . . .
H10B H 0.642178 1.156600 0.496749 0.083 Uiso 1 1 calc R U . . .
H10C H 0.626734 1.207764 0.466220 0.083 Uiso 1 1 calc R U . . .
C11 C 0.53827(3) 0.97028(18) 0.38304(4) 0.0316(4) Uani 1 1 d . . . . .
C12 C 0.54068(3) 0.83800(18) 0.38170(4) 0.0321(4) Uani 1 1 d . . . . .
C13 C 0.54035(3) 0.7836(2) 0.35315(4) 0.0392(4) Uani 1 1 d . . . . .
H13 H 0.542034 0.693402 0.351756 0.047 Uiso 1 1 calc R U . . .
C14 C 0.53761(3) 0.8591(2) 0.32656(5) 0.0448(5) Uani 1 1 d . . . . .
C15 C 0.53491(4) 0.9903(2) 0.32877(5) 0.0471(5) Uani 1 1 d . . . . .
H15 H 0.532816 1.042598 0.310844 0.057 Uiso 1 1 calc R U . . .
C16 C 0.53524(3) 1.0461(2) 0.35712(5) 0.0401(4) Uani 1 1 d . . . . .
H16 H 0.533386 1.136104 0.358531 0.048 Uiso 1 1 calc R U . . .
C17 C 0.53778(5) 0.7925(3) 0.29605(5) 0.0700(8) Uani 1 1 d D U . . .
C18 C 0.55562(6) 0.7062(4) 0.30076(8) 0.0758(11) Uani 0.774(4) 1 d D U P A 1
H18A H 0.567538 0.758021 0.307711 0.114 Uiso 0.774(4) 1 calc R U P A 1
H18B H 0.555509 0.663844 0.281228 0.114 Uiso 0.774(4) 1 calc R U P A 1
H18C H 0.555328 0.641030 0.316383 0.114 Uiso 0.774(4) 1 calc R U P A 1
C19 C 0.53484(8) 0.8822(4) 0.26959(7) 0.0880(14) Uani 0.774(4) 1 d D U P A 1
H19A H 0.522765 0.931339 0.267612 0.132 Uiso 0.774(4) 1 calc R U P A 1
H19B H 0.533846 0.833323 0.250585 0.132 Uiso 0.774(4) 1 calc R U P A 1
H19C H 0.545985 0.941419 0.273064 0.132 Uiso 0.774(4) 1 calc R U P A 1
C20 C 0.51942(5) 0.6938(4) 0.28756(7) 0.0674(10) Uani 0.774(4) 1 d D U P A 1
H20A H 0.520715 0.631524 0.304354 0.101 Uiso 0.774(4) 1 calc R U P A 1
H20B H 0.519259 0.648311 0.268398 0.101 Uiso 0.774(4) 1 calc R U P A 1
H20C H 0.507179 0.741939 0.284811 0.101 Uiso 0.774(4) 1 calc R U P A 1
C21 C 0.53822(2) 1.10219(18) 0.49934(4) 0.0303(3) Uani 1 1 d . . . . .
C22 C 0.53174(3) 0.9942(2) 0.51293(4) 0.0354(4) Uani 1 1 d . . . . .
C23 C 0.52860(3) 1.0103(2) 0.54198(5) 0.0438(5) Uani 1 1 d . . . . .
H23 H 0.524084 0.939528 0.551557 0.053 Uiso 1 1 calc R U . . .
C24 C 0.53191(3) 1.1265(3) 0.55719(5) 0.0497(5) Uani 1 1 d . . . . .
H24 H 0.529658 1.135024 0.577020 0.060 Uiso 1 1 calc R U . . .
C25 C 0.53848(3) 1.2310(2) 0.54370(5) 0.0433(5) Uani 1 1 d . . . . .
H25 H 0.540836 1.310476 0.554452 0.052 Uiso 1 1 calc R U . . .
C26 C 0.54168(3) 1.2205(2) 0.51444(4) 0.0345(4) Uani 1 1 d . . . . .
C27 C 0.54728(3) 1.3386(2) 0.49857(5) 0.0392(4) Uani 1 1 d . . . . .
H27 H 0.553579 1.306974 0.482489 0.047 Uiso 1 1 calc R U . . .
C28 C 0.56200(4) 1.4261(3) 0.52011(6) 0.0576(6) Uani 1 1 d . . . . .
H28A H 0.555777 1.467440 0.534670 0.086 Uiso 1 1 calc R U . . .
H28B H 0.566461 1.492119 0.507967 0.086 Uiso 1 1 calc R U . . .
H28C H 0.573240 1.375267 0.531564 0.086 Uiso 1 1 calc R U . . .
C29 C 0.52897(4) 1.4123(3) 0.48183(7) 0.0596(6) Uani 1 1 d . . . . .
H29A H 0.520163 1.355131 0.467095 0.089 Uiso 1 1 calc R U . . .
H29B H 0.532651 1.485110 0.470741 0.089 Uiso 1 1 calc R U . . .
H29C H 0.522292 1.443961 0.496892 0.089 Uiso 1 1 calc R U . . .
C30 C 0.52861(3) 0.8660(2) 0.49631(5) 0.0434(5) Uani 1 1 d . . . . .
H30 H 0.522369 0.883934 0.473978 0.052 Uiso 1 1 calc R U . . .
C31 C 0.54823(4) 0.7993(2) 0.49841(7) 0.0596(7) Uani 1 1 d . . . . .
H31A H 0.556597 0.856227 0.490076 0.089 Uiso 1 1 calc R U . . .
H31B H 0.545907 0.719394 0.486434 0.089 Uiso 1 1 calc R U . . .
H31C H 0.554723 0.779653 0.520054 0.089 Uiso 1 1 calc R U . . .
C32 C 0.51503(3) 0.7743(2) 0.50750(6) 0.0536(6) Uani 1 1 d . . . . .
H32A H 0.521368 0.747148 0.528700 0.080 Uiso 1 1 calc R U . . .
H32B H 0.512321 0.698722 0.494005 0.080 Uiso 1 1 calc R U . . .
H32C H 0.502710 0.818317 0.506950 0.080 Uiso 1 1 calc R U . . .
C33 C 0.54703(3) 0.63108(19) 0.40948(4) 0.0355(4) Uani 1 1 d . . . . .
C34 C 0.53124(3) 0.5465(2) 0.39945(4) 0.0396(4) Uani 1 1 d . . . . .
C35 C 0.53503(4) 0.4149(2) 0.40098(5) 0.0504(5) Uani 1 1 d . . . . .
H35 H 0.524516 0.356029 0.394127 0.060 Uiso 1 1 calc R U . . .
C36 C 0.55388(4) 0.3690(2) 0.41235(6) 0.0589(6) Uani 1 1 d . . . . .
H36 H 0.556247 0.279016 0.413491 0.071 Uiso 1 1 calc R U . . .
C37 C 0.56920(4) 0.4533(3) 0.42200(6) 0.0580(6) Uani 1 1 d . . . . .
H37 H 0.582099 0.420612 0.429789 0.070 Uiso 1 1 calc R U . . .
C38 C 0.56626(3) 0.5853(2) 0.42062(5) 0.0478(5) Uani 1 1 d D . . . .
C39 C 0.58323(4) 0.6791(3) 0.42992(7) 0.0683(7) Uani 1 1 d D U . . .
H39 H 0.578769 0.766664 0.434257 0.082 Uiso 0.525(6) 1 calc R U P B 1
H39A H 0.576524 0.764574 0.427310 0.082 Uiso 0.475(6) 1 calc R U P B 2
C40 C 0.60015(12) 0.6141(10) 0.46232(18) 0.103(3) Uani 0.525(6) 1 d D U P B 1
H40A H 0.593221 0.584058 0.477206 0.155 Uiso 0.525(6) 1 calc R U P B 1
H40B H 0.609682 0.680148 0.471959 0.155 Uiso 0.525(6) 1 calc R U P B 1
H40C H 0.606984 0.541673 0.455873 0.155 Uiso 0.525(6) 1 calc R U P B 1
C41 C 0.59476(7) 0.6833(6) 0.40637(11) 0.1329(19) Uani 1 1 d D U . . .
H41A H 0.601292 0.600467 0.406042 0.199 Uiso 1 1 calc R U . . .
H41B H 0.604618 0.751575 0.411745 0.199 Uiso 1 1 calc R U . . .
H41C H 0.585919 0.700548 0.385945 0.199 Uiso 1 1 calc R U . . .
C42 C 0.51043(3) 0.5964(2) 0.38792(5) 0.0457(5) Uani 1 1 d . . . . .
H42 H 0.511162 0.688185 0.381755 0.055 Uiso 1 1 calc R U . . .
C43 C 0.50002(4) 0.5927(3) 0.41368(6) 0.0638(7) Uani 1 1 d . . . . .
H43A H 0.500217 0.504764 0.421565 0.096 Uiso 1 1 calc R U . . .
H43B H 0.486420 0.620954 0.405510 0.096 Uiso 1 1 calc R U . . .
H43C H 0.506748 0.650067 0.430464 0.096 Uiso 1 1 calc R U . . .
C44 C 0.49853(4) 0.5232(3) 0.35966(6) 0.0607(6) Uani 1 1 d . . . . .
H44A H 0.505424 0.525387 0.343422 0.091 Uiso 1 1 calc R U . . .
H44B H 0.485638 0.563486 0.352054 0.091 Uiso 1 1 calc R U . . .
H44C H 0.496904 0.433789 0.365364 0.091 Uiso 1 1 calc R U . . .
C45 C 0.40425(3) 0.2095(2) 0.27174(4) 0.0415(4) Uani 1 1 d . . . . .
C46 C 0.41410(3) 0.2633(2) 0.25164(4) 0.0399(4) Uani 1 1 d . . . . .
C47 C 0.41190(3) 0.3937(3) 0.24526(6) 0.0516(6) Uani 1 1 d . . . . .
H47 H 0.418683 0.430801 0.231777 0.062 Uiso 1 1 calc R U . . .
C48 C 0.40021(3) 0.4716(3) 0.25778(7) 0.0594(7) Uani 1 1 d . . . . .
C49 C 0.39072(4) 0.4153(3) 0.27771(7) 0.0692(8) Uani 1 1 d . . . . .
H49 H 0.382661 0.466780 0.286783 0.083 Uiso 1 1 calc R U . . .
C50 C 0.39272(4) 0.2855(3) 0.28469(6) 0.0605(7) Uani 1 1 d . . . . .
H50 H 0.386096 0.248944 0.298478 0.073 Uiso 1 1 calc R U . . .
C51 C 0.39882(5) 0.6164(3) 0.24982(10) 0.0799(10) Uani 1 1 d . . . . .
C52 C 0.41711(6) 0.6823(4) 0.26987(11) 0.1025(13) Uani 1 1 d . . . . .
H52A H 0.417284 0.674280 0.291680 0.154 Uiso 1 1 calc R U . . .
H52B H 0.416943 0.773498 0.264320 0.154 Uiso 1 1 calc R U . . .
H52C H 0.428830 0.641506 0.266471 0.154 Uiso 1 1 calc R U . . .
C53 C 0.39785(6) 0.6393(4) 0.21564(11) 0.1067(15) Uani 1 1 d . . . . .
H53A H 0.410013 0.609247 0.211480 0.160 Uiso 1 1 calc R U . . .
H53B H 0.396198 0.731330 0.211033 0.160 Uiso 1 1 calc R U . . .
H53C H 0.386727 0.591952 0.202608 0.160 Uiso 1 1 calc R U . . .
C54 C 0.38024(6) 0.6750(4) 0.25448(12) 0.1070(16) Uani 1 1 d . . . . .
H54A H 0.368905 0.625093 0.242944 0.161 Uiso 1 1 calc R U . . .
H54B H 0.379012 0.763864 0.247018 0.161 Uiso 1 1 calc R U . . .
H54C H 0.380776 0.673775 0.276509 0.161 Uiso 1 1 calc R U . . .
C55 C 0.40473(3) 0.0325(2) 0.30482(4) 0.0414(4) Uani 1 1 d . . . . .
C56 C 0.42016(3) 0.0509(2) 0.33127(4) 0.0368(4) Uani 1 1 d . . . . .
C57 C 0.41812(3) 0.0030(2) 0.35918(4) 0.0375(4) Uani 1 1 d . . . . .
H57 H 0.428386 0.016454 0.377439 0.045 Uiso 1 1 calc R U . . .
C58 C 0.40145(3) -0.0641(2) 0.36112(5) 0.0393(4) Uani 1 1 d . . . . .
C59 C 0.38652(3) -0.0819(3) 0.33423(5) 0.0541(6) Uani 1 1 d . . . . .
H59 H 0.375066 -0.127760 0.335036 0.065 Uiso 1 1 calc R U . . .
C60 C 0.38814(3) -0.0336(3) 0.30615(5) 0.0547(6) Uani 1 1 d . . . . .
H60 H 0.377825 -0.046137 0.287929 0.066 Uiso 1 1 calc R U . . .
C61 C 0.39995(3) -0.1227(2) 0.39170(5) 0.0462(5) Uani 1 1 d . . . . .
C62 C 0.37893(3) -0.1130(3) 0.39475(6) 0.0620(7) Uani 1 1 d . . . . .
H62A H 0.374766 -0.022871 0.392953 0.093 Uiso 1 1 calc R U . . .
H62B H 0.378432 -0.146614 0.414905 0.093 Uiso 1 1 calc R U . . .
H62C H 0.370156 -0.163357 0.378321 0.093 Uiso 1 1 calc R U . . .
C63 C 0.41349(3) -0.0556(3) 0.41972(5) 0.0582(7) Uani 1 1 d . . . . .
H63A H 0.427140 -0.066201 0.419158 0.087 Uiso 1 1 calc R U . . .
H63B H 0.411717 -0.093834 0.438731 0.087 Uiso 1 1 calc R U . . .
H63C H 0.410275 0.036105 0.419191 0.087 Uiso 1 1 calc R U . . .
C64 C 0.40573(5) -0.2645(3) 0.39194(7) 0.0747(8) Uani 1 1 d . . . . .
H64A H 0.397283 -0.307679 0.373847 0.112 Uiso 1 1 calc R U . . .
H64B H 0.404172 -0.305429 0.410792 0.112 Uiso 1 1 calc R U . . .
H64C H 0.419416 -0.271260 0.391315 0.112 Uiso 1 1 calc R U . . .
C65 C 0.43702(3) 0.2382(2) 0.21976(5) 0.0425(4) Uani 1 1 d . . . . .
C66 C 0.45545(4) 0.2894(3) 0.23346(5) 0.0536(6) Uani 1 1 d . . . . .
C67 C 0.46598(4) 0.3415(3) 0.21421(6) 0.0646(7) Uani 1 1 d . . . . .
H67 H 0.478712 0.375209 0.223027 0.078 Uiso 1 1 calc R U . . .
C68 C 0.45831(4) 0.3450(2) 0.18272(6) 0.0587(7) Uani 1 1 d . . . . .
H68 H 0.465760 0.380358 0.169969 0.070 Uiso 1 1 calc R U . . .
C69 C 0.43989(4) 0.2975(3) 0.16971(6) 0.0586(6) Uani 1 1 d . . . . .
H69 H 0.434535 0.301792 0.147963 0.070 Uiso 1 1 calc R U . . .
C70 C 0.42899(3) 0.2432(3) 0.18798(5) 0.0532(6) Uani 1 1 d D . . . .
C71 C 0.40793(10) 0.2018(9) 0.1736(2) 0.0881(18) Uani 0.525(6) 1 d D U P B 1
H71 H 0.403254 0.158865 0.190232 0.106 Uiso 0.525(6) 1 calc R U P B 1
C72 C 0.40677(10) 0.1024(8) 0.14829(18) 0.098(2) Uani 0.525(6) 1 d D U P B 1
H72A H 0.411700 0.139999 0.131815 0.146 Uiso 0.525(6) 1 calc R U P B 1
H72B H 0.393122 0.075709 0.139829 0.146 Uiso 0.525(6) 1 calc R U P B 1
H72C H 0.414748 0.027513 0.156947 0.146 Uiso 0.525(6) 1 calc R U P B 1
C73 C 0.39365(10) 0.3113(9) 0.16100(19) 0.116(2) Uani 0.525(6) 1 d D U P B 1
H73A H 0.392934 0.368745 0.177957 0.175 Uiso 0.525(6) 1 calc R U P B 1
H73B H 0.380636 0.275756 0.151435 0.175 Uiso 0.525(6) 1 calc R U P B 1
H73C H 0.398234 0.359627 0.145544 0.175 Uiso 0.525(6) 1 calc R U P B 1
C74 C 0.46357(4) 0.2935(4) 0.26851(6) 0.0768(10) Uani 1 1 d . . . . .
H74 H 0.452539 0.273114 0.277742 0.092 Uiso 1 1 calc R U . . .
C75 C 0.47893(8) 0.1950(4) 0.27950(9) 0.1172(16) Uani 1 1 d . U . . .
H75A H 0.473318 0.109355 0.274109 0.176 Uiso 1 1 calc R U . . .
H75B H 0.484076 0.201639 0.301975 0.176 Uiso 1 1 calc R U . . .
H75C H 0.489581 0.208927 0.269699 0.176 Uiso 1 1 calc R U . . .
C76 C 0.47136(7) 0.4255(4) 0.28019(8) 0.1141(17) Uani 1 1 d . . . . .
H76A H 0.483950 0.440081 0.275542 0.171 Uiso 1 1 calc R U . . .
H76B H 0.473177 0.430027 0.302569 0.171 Uiso 1 1 calc R U . . .
H76C H 0.461992 0.491548 0.269990 0.171 Uiso 1 1 calc R U . . .
C77 C 0.45434(3) 0.1251(2) 0.35251(5) 0.0406(4) Uani 1 1 d . . . . .
C78 C 0.45671(3) 0.2267(2) 0.37354(5) 0.0450(5) Uani 1 1 d . . . . .
C79 C 0.47470(3) 0.2380(3) 0.39590(5) 0.0498(5) Uani 1 1 d . . . . .
H79 H 0.476695 0.306132 0.410499 0.060 Uiso 1 1 calc R U . . .
C80 C 0.48957(3) 0.1507(3) 0.39683(5) 0.0509(6) Uani 1 1 d . . . . .
H80 H 0.501836 0.160712 0.411714 0.061 Uiso 1 1 calc R U . . .
C81 C 0.48680(3) 0.0498(3) 0.37652(6) 0.0513(6) Uani 1 1 d . . . . .
H81 H 0.497109 -0.010232 0.377901 0.062 Uiso 1 1 calc R U . . .
C82 C 0.46914(3) 0.0332(2) 0.35382(5) 0.0459(5) Uani 1 1 d . . . . .
C83 C 0.46581(4) -0.0818(3) 0.33238(6) 0.0598(6) Uani 1 1 d . . . . .
H83 H 0.455586 -0.057197 0.313192 0.072 Uiso 1 1 calc R U . . .
C84 C 0.48398(5) -0.1240(3) 0.32272(7) 0.0700(8) Uani 1 1 d . . . . .
H84A H 0.489151 -0.050908 0.313587 0.105 Uiso 1 1 calc R U . . .
H84B H 0.480460 -0.193362 0.307496 0.105 Uiso 1 1 calc R U . . .
H84C H 0.493967 -0.154646 0.340875 0.105 Uiso 1 1 calc R U . . .
C85 C 0.45791(5) -0.1958(3) 0.34676(9) 0.0779(9) Uani 1 1 d . . . . .
H85A H 0.467707 -0.223026 0.365523 0.117 Uiso 1 1 calc R U . . .
H85B H 0.455078 -0.267069 0.331988 0.117 Uiso 1 1 calc R U . . .
H85C H 0.445867 -0.170350 0.352020 0.117 Uiso 1 1 calc R U . . .
C86 C 0.44035(4) 0.3235(3) 0.37173(7) 0.0574(6) Uani 1 1 d . . . . .
H86 H 0.427679 0.276614 0.363758 0.069 Uiso 1 1 calc R U . . .
C87 C 0.44096(5) 0.4301(4) 0.34840(10) 0.0904(12) Uani 1 1 d . . . . .
H87A H 0.452891 0.481306 0.356016 0.136 Uiso 1 1 calc R U . . .
H87B H 0.429459 0.485634 0.345809 0.136 Uiso 1 1 calc R U . . .
H87C H 0.440929 0.391533 0.328487 0.136 Uiso 1 1 calc R U . . .
C88 C 0.44027(5) 0.3800(4) 0.40308(9) 0.0961(13) Uani 1 1 d . . . . .
H88A H 0.439792 0.310207 0.417506 0.144 Uiso 1 1 calc R U . . .
H88B H 0.428768 0.435375 0.400712 0.144 Uiso 1 1 calc R U . . .
H88C H 0.452196 0.430762 0.411140 0.144 Uiso 1 1 calc R U . . .
C89 C 0.71823(3) 0.27138(19) 0.41033(4) 0.0340(4) Uani 1 1 d . . . . .
C90 C 0.71264(2) 0.32982(18) 0.43463(4) 0.0304(3) Uani 1 1 d . . . . .
C91 C 0.71643(3) 0.45990(19) 0.43987(4) 0.0360(4) Uani 1 1 d . . . . .
H91 H 0.712619 0.500540 0.456304 0.043 Uiso 1 1 calc R U . . .
C92 C 0.72568(3) 0.5332(2) 0.42172(4) 0.0365(4) Uani 1 1 d . . . . .
C93 C 0.73037(3) 0.4721(2) 0.39727(5) 0.0441(5) Uani 1 1 d . . . . .
H93 H 0.736239 0.520208 0.384125 0.053 Uiso 1 1 calc R U . . .
C94 C 0.72670(4) 0.3421(2) 0.39152(5) 0.0482(5) Uani 1 1 d . . . . .
H94 H 0.730037 0.302132 0.374596 0.058 Uiso 1 1 calc R U . . .
C95 C 0.72992(4) 0.6756(2) 0.42867(5) 0.0462(5) Uani 1 1 d . . . . .
C96 C 0.73657(5) 0.6994(3) 0.46364(7) 0.0684(8) Uani 1 1 d . . . . .
H96A H 0.726061 0.674831 0.472944 0.103 Uiso 1 1 calc R U . . .
H96B H 0.739635 0.790724 0.467559 0.103 Uiso 1 1 calc R U . . .
H96C H 0.748271 0.647895 0.472740 0.103 Uiso 1 1 calc R U . . .
C97 C 0.74660(5) 0.7235(3) 0.41562(8) 0.0718(9) Uani 1 1 d . . . . .
H97A H 0.758306 0.670932 0.423891 0.108 Uiso 1 1 calc R U . . .
H97B H 0.749528 0.813413 0.421611 0.108 Uiso 1 1 calc R U . . .
H97C H 0.742623 0.716819 0.393048 0.108 Uiso 1 1 calc R U . . .
C98 C 0.71137(5) 0.7530(3) 0.41476(8) 0.0719(8) Uani 1 1 d . . . . .
H98A H 0.708006 0.746682 0.392192 0.108 Uiso 1 1 calc R U . . .
H98B H 0.713604 0.843232 0.420940 0.108 Uiso 1 1 calc R U . . .
H98C H 0.700575 0.718760 0.422233 0.108 Uiso 1 1 calc R U . . .
C99 C 0.71675(3) 0.0748(2) 0.38182(4) 0.0389(4) Uani 1 1 d . . . . .
C100 C 0.69960(3) 0.0427(2) 0.35941(4) 0.0367(4) Uani 1 1 d . . . . .
C101 C 0.70135(3) -0.0351(2) 0.33488(4) 0.0375(4) Uani 1 1 d . . . . .
H101 H 0.689857 -0.058750 0.319451 0.045 Uiso 1 1 calc R U . . .
C102 C 0.71949(3) -0.0788(2) 0.33243(4) 0.0391(4) Uani 1 1 d . . . . .
C103 C 0.73620(3) -0.0406(2) 0.35465(5) 0.0446(5) Uani 1 1 d . . . . .
H103 H 0.748728 -0.066839 0.353013 0.053 Uiso 1 1 calc R U . . .
C104 C 0.73471(3) 0.0361(2) 0.37938(5) 0.0468(5) Uani 1 1 d . . . . .
H104 H 0.746209 0.061542 0.394561 0.056 Uiso 1 1 calc R U . . .
C105 C 0.72034(3) -0.1675(2) 0.30550(5) 0.0454(5) Uani 1 1 d . . . . .
C106 C 0.74130(4) -0.2106(3) 0.30716(6) 0.0619(7) Uani 1 1 d . . . . .
H10D H 0.749477 -0.134998 0.306726 0.093 Uiso 1 1 calc R U . . .
H10E H 0.741181 -0.265971 0.289461 0.093 Uiso 1 1 calc R U . . .
H10F H 0.746650 -0.258416 0.326358 0.093 Uiso 1 1 calc R U . . .
C107 C 0.71261(3) -0.0938(3) 0.27526(5) 0.0507(5) Uani 1 1 d . . . . .
H10G H 0.699205 -0.064760 0.273576 0.076 Uiso 1 1 calc R U . . .
H10H H 0.712664 -0.150231 0.257811 0.076 Uiso 1 1 calc R U . . .
H10I H 0.721005 -0.019172 0.274988 0.076 Uiso 1 1 calc R U . . .
C108 C 0.70779(4) -0.2870(3) 0.30600(6) 0.0559(6) Uani 1 1 d . . . . .
H10J H 0.712673 -0.331823 0.325740 0.084 Uiso 1 1 calc R U . . .
H10K H 0.708513 -0.344465 0.289053 0.084 Uiso 1 1 calc R U . . .
H10L H 0.694154 -0.261087 0.303513 0.084 Uiso 1 1 calc R U . . .
C109 C 0.69348(3) 0.30704(18) 0.47302(4) 0.0332(4) Uani 1 1 d . . . . .
C110 C 0.67403(3) 0.34826(19) 0.46111(4) 0.0348(4) Uani 1 1 d . . . . .
C111 C 0.66399(3) 0.3913(2) 0.48199(5) 0.0393(4) Uani 1 1 d . . . . .
H111 H 0.650788 0.419104 0.474568 0.047 Uiso 1 1 calc R U . . .
C112 C 0.67293(3) 0.3942(2) 0.51324(5) 0.0407(4) Uani 1 1 d . . . . .
H112 H 0.665712 0.420962 0.527192 0.049 Uiso 1 1 calc R U . . .
C113 C 0.69230(3) 0.3586(2) 0.52441(4) 0.0387(4) Uani 1 1 d . . . . .
H113 H 0.698399 0.364012 0.545939 0.046 Uiso 1 1 calc R U . . .
C114 C 0.70310(3) 0.3147(2) 0.50451(4) 0.0375(4) Uani 1 1 d . . . . .
C115 C 0.72451(3) 0.2795(3) 0.51685(6) 0.0506(5) Uani 1 1 d . . . . .
H115 H 0.729390 0.252726 0.498840 0.061 Uiso 1 1 calc R U . . .
C116 C 0.72754(4) 0.1677(4) 0.53899(12) 0.1078(16) Uani 1 1 d . U . . .
H11A H 0.723088 0.191377 0.557122 0.162 Uiso 1 1 calc R U . . .
H11B H 0.741482 0.145464 0.545496 0.162 Uiso 1 1 calc R U . . .
H11C H 0.720011 0.093547 0.528739 0.162 Uiso 1 1 calc R U . . .
C117 C 0.73669(4) 0.3937(4) 0.53185(8) 0.0787(9) Uani 1 1 d . . . . .
H11D H 0.734881 0.464782 0.517032 0.118 Uiso 1 1 calc R U . . .
H11E H 0.750549 0.369338 0.538226 0.118 Uiso 1 1 calc R U . . .
H11F H 0.732503 0.420923 0.549988 0.118 Uiso 1 1 calc R U . . .
C118 C 0.66431(3) 0.3450(2) 0.42645(4) 0.0419(4) Uani 1 1 d . . . . .
H118 H 0.674785 0.360833 0.415731 0.050 Uiso 1 1 calc R U . . .
C119 C 0.64873(6) 0.4497(3) 0.41579(7) 0.0858(11) Uani 1 1 d . . . . .
H11G H 0.637704 0.433045 0.424578 0.129 Uiso 1 1 calc R U . . .
H11H H 0.644105 0.449095 0.393198 0.129 Uiso 1 1 calc R U . . .
H11I H 0.654440 0.533791 0.422794 0.129 Uiso 1 1 calc R U . . .
C120 C 0.65537(4) 0.2143(2) 0.41587(5) 0.0503(5) Uani 1 1 d . . . . .
H12A H 0.665384 0.147485 0.422302 0.075 Uiso 1 1 calc R U . . .
H12B H 0.650389 0.213711 0.393315 0.075 Uiso 1 1 calc R U . . .
H12C H 0.644574 0.197450 0.425178 0.075 Uiso 1 1 calc R U . . .
C121 C 0.66401(3) 0.0740(2) 0.33930(4) 0.0399(4) Uani 1 1 d . . . . .
C122 C 0.65884(4) 0.1713(2) 0.31681(5) 0.0495(5) Uani 1 1 d D . . . .
C123 C 0.64130(4) 0.1575(3) 0.29381(5) 0.0568(6) Uani 1 1 d . . . . .
H123 H 0.637398 0.222227 0.278489 0.068 Uiso 1 1 calc R U . . .
C124 C 0.62953(4) 0.0508(3) 0.29302(5) 0.0556(6) Uani 1 1 d . . . . .
H124 H 0.617757 0.042069 0.276983 0.067 Uiso 1 1 calc R U . . .
C125 C 0.63478(3) -0.0426(3) 0.31536(5) 0.0526(5) Uani 1 1 d . . . . .
H125 H 0.626504 -0.114997 0.314651 0.063 Uiso 1 1 calc R U . . .
C126 C 0.65208(3) -0.0329(2) 0.33906(5) 0.0437(5) Uani 1 1 d . . . . .
C127 C 0.65744(4) -0.1365(3) 0.36360(6) 0.0530(5) Uani 1 1 d . . . . .
H127 H 0.670216 -0.111672 0.378220 0.064 Uiso 1 1 calc R U . . .
C128 C 0.66030(5) -0.2665(3) 0.34985(8) 0.0761(9) Uani 1 1 d . . . . .
H12D H 0.647998 -0.293406 0.335322 0.114 Uiso 1 1 calc R U . . .
H12E H 0.664199 -0.330171 0.366430 0.114 Uiso 1 1 calc R U . . .
H12F H 0.670538 -0.259541 0.338948 0.114 Uiso 1 1 calc R U . . .
C129 C 0.64236(5) -0.1454(3) 0.38211(7) 0.0682(7) Uani 1 1 d . . . . .
H12G H 0.641320 -0.062081 0.391726 0.102 Uiso 1 1 calc R U . . .
H12H H 0.646444 -0.211000 0.398201 0.102 Uiso 1 1 calc R U . . .
H12I H 0.629609 -0.168836 0.368339 0.102 Uiso 1 1 calc R U . . .
C130 C 0.67288(10) 0.2842(5) 0.31778(15) 0.0643(11) Uani 0.653(7) 1 d D U P C 1
H130 H 0.686379 0.252021 0.327849 0.077 Uiso 0.653(7) 1 calc R U P C 1
C131 C 0.66852(10) 0.3919(5) 0.33858(13) 0.0868(16) Uani 0.653(7) 1 d D U P C 1
H13A H 0.654874 0.419652 0.330705 0.130 Uiso 0.653(7) 1 calc R U P C 1
H13B H 0.677258 0.464840 0.338554 0.130 Uiso 0.653(7) 1 calc R U P C 1
H13C H 0.670645 0.359493 0.359707 0.130 Uiso 0.653(7) 1 calc R U P C 1
C132 C 0.67342(12) 0.3417(7) 0.28685(12) 0.0878(17) Uani 0.653(7) 1 d D U P C 1
H13D H 0.677602 0.275883 0.274344 0.132 Uiso 0.653(7) 1 calc R U P C 1
H13E H 0.682683 0.413631 0.290319 0.132 Uiso 0.653(7) 1 calc R U P C 1
H13F H 0.660330 0.372549 0.275964 0.132 Uiso 0.653(7) 1 calc R U P C 1
C133 C 0.30775(3) -0.07779(19) 0.37062(4) 0.0334(4) Uani 1 1 d . . . . .
C134 C 0.30904(3) -0.12481(18) 0.34201(4) 0.0318(4) Uani 1 1 d . . . . .
C135 C 0.29192(3) -0.1594(2) 0.32018(4) 0.0357(4) Uani 1 1 d . . . . .
H135 H 0.292710 -0.189606 0.300596 0.043 Uiso 1 1 calc R U . . .
C136 C 0.27354(3) -0.1511(2) 0.32609(4) 0.0355(4) Uani 1 1 d . . . . .
C137 C 0.27290(3) -0.1057(2) 0.35487(5) 0.0446(5) Uani 1 1 d . . . . .
H137 H 0.260636 -0.100015 0.359617 0.053 Uiso 1 1 calc R U . . .
C138 C 0.28993(3) -0.0681(2) 0.37703(5) 0.0445(5) Uani 1 1 d . . . . .
H138 H 0.289147 -0.036011 0.396466 0.053 Uiso 1 1 calc R U . . .
C139 C 0.25506(3) -0.1861(2) 0.30066(4) 0.0388(4) Uani 1 1 d . . . . .
C140 C 0.25097(4) -0.0790(3) 0.27644(5) 0.0541(6) Uani 1 1 d . . . . .
H14A H 0.248670 0.001867 0.286085 0.081 Uiso 1 1 calc R U . . .
H14B H 0.239347 -0.101055 0.259804 0.081 Uiso 1 1 calc R U . . .
H14C H 0.262263 -0.069329 0.267913 0.081 Uiso 1 1 calc R U . . .
C141 C 0.25788(3) -0.3130(2) 0.28507(5) 0.0499(5) Uani 1 1 d . . . . .
H14D H 0.268850 -0.304543 0.275732 0.075 Uiso 1 1 calc R U . . .
H14E H 0.245912 -0.333692 0.268992 0.075 Uiso 1 1 calc R U . . .
H14F H 0.260697 -0.381850 0.300502 0.075 Uiso 1 1 calc R U . . .
C142 C 0.23705(3) -0.2011(3) 0.31310(5) 0.0584(7) Uani 1 1 d . . . . .
H14G H 0.239661 -0.266689 0.329355 0.088 Uiso 1 1 calc R U . . .
H14H H 0.225789 -0.227388 0.296287 0.088 Uiso 1 1 calc R U . . .
H14I H 0.234183 -0.118987 0.321632 0.088 Uiso 1 1 calc R U . . .
C143 C 0.32609(3) 0.0084(2) 0.41913(4) 0.0343(4) Uani 1 1 d . . . . .
C144 C 0.33101(3) 0.13832(19) 0.42443(4) 0.0326(4) Uani 1 1 d . . . . .
C145 C 0.33119(3) 0.18899(19) 0.45339(4) 0.0331(4) Uani 1 1 d . . . . .
H145 H 0.334378 0.277062 0.457490 0.040 Uiso 1 1 calc R U . . .
C146 C 0.32679(3) 0.11354(19) 0.47648(4) 0.0334(4) Uani 1 1 d . . . . .
C147 C 0.32268(3) -0.0157(2) 0.47063(4) 0.0372(4) Uani 1 1 d . . . . .
H147 H 0.320017 -0.068938 0.486207 0.045 Uiso 1 1 calc R U . . .
C148 C 0.32245(3) -0.0678(2) 0.44194(5) 0.0396(4) Uani 1 1 d . . . . .
H148 H 0.319748 -0.156609 0.438136 0.048 Uiso 1 1 calc R U . . .
C149 C 0.32620(3) 0.1775(2) 0.50694(4) 0.0404(4) Uani 1 1 d . . . . .
C150 C 0.30998(4) 0.2801(2) 0.50030(6) 0.0527(6) Uani 1 1 d . . . . .
H15A H 0.312444 0.342612 0.485462 0.079 Uiso 1 1 calc R U . . .
H15B H 0.309896 0.324126 0.519546 0.079 Uiso 1 1 calc R U . . .
H15C H 0.297256 0.238803 0.491659 0.079 Uiso 1 1 calc R U . . .
C151 C 0.32200(4) 0.0802(3) 0.53002(5) 0.0533(6) Uani 1 1 d . . . . .
H15D H 0.308920 0.043332 0.521662 0.080 Uiso 1 1 calc R U . . .
H15E H 0.322579 0.123567 0.549604 0.080 Uiso 1 1 calc R U . . .
H15F H 0.331805 0.011444 0.533529 0.080 Uiso 1 1 calc R U . . .
C152 C 0.34598(4) 0.2419(3) 0.52178(5) 0.0511(5) Uani 1 1 d . . . . .
H15G H 0.356354 0.176745 0.526096 0.077 Uiso 1 1 calc R U . . .
H15H H 0.345476 0.283589 0.541106 0.077 Uiso 1 1 calc R U . . .
H15I H 0.348737 0.306335 0.507592 0.077 Uiso 1 1 calc R U . . .
C153 C 0.33055(3) -0.1321(2) 0.30688(4) 0.0340(4) Uani 1 1 d . . . . .
C154 C 0.33189(3) -0.2478(2) 0.29191(4) 0.0370(4) Uani 1 1 d . . . . .
C155 C 0.33614(3) -0.2430(2) 0.26344(5) 0.0442(5) Uani 1 1 d . . . . .
H155 H 0.336926 -0.320729 0.252738 0.053 Uiso 1 1 calc R U . . .
C156 C 0.33922(3) -0.1275(3) 0.25045(5) 0.0491(5) Uani 1 1 d . . . . .
H156 H 0.342694 -0.126162 0.231433 0.059 Uiso 1 1 calc R U . . .
C157 C 0.33725(3) -0.0139(3) 0.26510(6) 0.0540(6) Uani 1 1 d . . . . .
H157 H 0.339161 0.065419 0.255846 0.065 Uiso 1 1 calc R U . . .
C158 C 0.33253(3) -0.0136(2) 0.29315(6) 0.0471(5) Uani 1 1 d . . . . .
C159 C 0.32850(6) 0.1109(3) 0.30793(9) 0.0771(9) Uani 1 1 d . . . . .
H159 H 0.327679 0.088802 0.329208 0.093 Uiso 1 1 calc R U . . .
C160 C 0.34513(6) 0.2049(4) 0.31159(13) 0.1121(16) Uani 1 1 d . . . . .
H16A H 0.357237 0.166091 0.324206 0.168 Uiso 1 1 calc R U . . .
H16B H 0.342213 0.282983 0.321736 0.168 Uiso 1 1 calc R U . . .
H16C H 0.346773 0.226902 0.291210 0.168 Uiso 1 1 calc R U . . .
C161 C 0.30893(6) 0.1658(3) 0.29106(14) 0.125(2) Uani 1 1 d . . . . .
H16D H 0.309353 0.193774 0.270409 0.188 Uiso 1 1 calc R U . . .
H16E H 0.305905 0.239487 0.302571 0.188 Uiso 1 1 calc R U . . .
H16F H 0.298794 0.099957 0.289198 0.188 Uiso 1 1 calc R U . . .
C162 C 0.32931(4) -0.3753(2) 0.30690(5) 0.0487(5) Uani 1 1 d . . . . .
H162 H 0.321194 -0.357881 0.321572 0.058 Uiso 1 1 calc R U . . .
C163 C 0.34905(4) -0.4249(3) 0.32603(7) 0.0659(7) Uani 1 1 d . . . . .
H16G H 0.357141 -0.448752 0.312278 0.099 Uiso 1 1 calc R U . . .
H16H H 0.347028 -0.500432 0.337856 0.099 Uiso 1 1 calc R U . . .
H16I H 0.355669 -0.357558 0.340261 0.099 Uiso 1 1 calc R U . . .
C164 C 0.31820(6) -0.4728(3) 0.28359(8) 0.0908(11) Uani 1 1 d . . . . .
H16J H 0.305826 -0.435021 0.271626 0.136 Uiso 1 1 calc R U . . .
H16K H 0.315468 -0.549291 0.294490 0.136 Uiso 1 1 calc R U . . .
H16L H 0.326124 -0.497103 0.269627 0.136 Uiso 1 1 calc R U . . .
C165 C 0.33837(3) 0.34726(19) 0.40367(4) 0.0341(4) Uani 1 1 d . . . . .
C166 C 0.32234(3) 0.4298(2) 0.39478(5) 0.0426(4) Uani 1 1 d D . . . .
C167 C 0.32540(3) 0.5625(2) 0.39710(5) 0.0483(5) Uani 1 1 d . . . . .
H167 H 0.314535 0.619240 0.391101 0.058 Uiso 1 1 calc R U . . .
C168 C 0.34393(4) 0.6117(2) 0.40796(5) 0.0484(5) Uani 1 1 d . . . . .
H168 H 0.345876 0.702075 0.409535 0.058 Uiso 1 1 calc R U . . .
C169 C 0.35972(3) 0.5297(2) 0.41657(6) 0.0514(5) Uani 1 1 d . . . . .
H169 H 0.372502 0.564521 0.424144 0.062 Uiso 1 1 calc R U . . .
C170 C 0.35733(3) 0.3966(2) 0.41441(5) 0.0440(5) Uani 1 1 d D . . . .
C171 C 0.37516(8) 0.3079(7) 0.42023(14) 0.0593(12) Uani 0.704(13) 1 d D U P D 1
H171 H 0.370723 0.220759 0.424910 0.071 Uiso 0.704(13) 1 calc R U P D 1
C172 C 0.39169(9) 0.3482(7) 0.44808(19) 0.0861(18) Uani 0.704(13) 1 d D U P D 1
H17A H 0.397308 0.429616 0.443575 0.129 Uiso 0.704(13) 1 calc R U P D 1
H17B H 0.401866 0.281775 0.452454 0.129 Uiso 0.704(13) 1 calc R U P D 1
H17C H 0.386495 0.359004 0.466081 0.129 Uiso 0.704(13) 1 calc R U P D 1
C173 C 0.38272(9) 0.2940(7) 0.39149(17) 0.0809(16) Uani 0.704(13) 1 d D U P D 1
H17D H 0.372720 0.251943 0.375030 0.121 Uiso 0.704(13) 1 calc R U P D 1
H17E H 0.394679 0.241887 0.396511 0.121 Uiso 0.704(13) 1 calc R U P D 1
H17F H 0.385602 0.379229 0.384519 0.121 Uiso 0.704(13) 1 calc R U P D 1
C174 C 0.30145(6) 0.3838(6) 0.38021(11) 0.0589(11) Uani 0.687(6) 1 d D U P E 1
H174 H 0.301245 0.288372 0.377423 0.071 Uiso 0.687(6) 1 calc R U P E 1
C175 C 0.28925(7) 0.4219(6) 0.40268(11) 0.0658(12) Uani 0.687(6) 1 d D U P E 1
H17G H 0.296277 0.396708 0.423735 0.099 Uiso 0.687(6) 1 calc R U P E 1
H17H H 0.276551 0.378147 0.396682 0.099 Uiso 0.687(6) 1 calc R U P E 1
H17I H 0.287198 0.515139 0.401857 0.099 Uiso 0.687(6) 1 calc R U P E 1
C176 C 0.29195(6) 0.4502(6) 0.34933(8) 0.0666(11) Uani 0.687(6) 1 d D U P E 1
H17J H 0.289317 0.540337 0.353074 0.100 Uiso 0.687(6) 1 calc R U P E 1
H17K H 0.279628 0.406810 0.339216 0.100 Uiso 0.687(6) 1 calc R U P E 1
H17L H 0.300851 0.445705 0.335978 0.100 Uiso 0.687(6) 1 calc R U P E 1
C230 C 0.67031(18) 0.2962(8) 0.3192(3) 0.0719(19) Uani 0.347(7) 1 d D U P C 2
H230 H 0.680259 0.303122 0.339624 0.086 Uiso 0.347(7) 1 calc R U P C 2
C231 C 0.65611(17) 0.4097(9) 0.3140(3) 0.092(2) Uani 0.347(7) 1 d D U P C 2
H23A H 0.648376 0.411027 0.292368 0.138 Uiso 0.347(7) 1 calc R U P C 2
H23B H 0.663517 0.490000 0.318858 0.138 Uiso 0.347(7) 1 calc R U P C 2
H23C H 0.647324 0.400806 0.327438 0.138 Uiso 0.347(7) 1 calc R U P C 2
C232 C 0.68013(16) 0.2866(9) 0.2930(3) 0.073(2) Uani 0.347(7) 1 d D U P C 2
H23D H 0.688392 0.209673 0.295890 0.110 Uiso 0.347(7) 1 calc R U P C 2
H23E H 0.688237 0.363025 0.293114 0.110 Uiso 0.347(7) 1 calc R U P C 2
H23F H 0.670098 0.281086 0.273281 0.110 Uiso 0.347(7) 1 calc R U P C 2
C271 C 0.37481(19) 0.3087(17) 0.4272(3) 0.068(2) Uani 0.296(13) 1 d D U P D 2
H271 H 0.370206 0.217651 0.426617 0.082 Uiso 0.296(13) 1 calc R U P D 2
C272 C 0.3857(2) 0.3445(16) 0.4603(4) 0.078(3) Uani 0.296(13) 1 d D U P D 2
H27A H 0.390812 0.432219 0.460738 0.117 Uiso 0.296(13) 1 calc R U P D 2
H27B H 0.396600 0.284645 0.468002 0.117 Uiso 0.296(13) 1 calc R U P D 2
H27C H 0.376690 0.339623 0.473473 0.117 Uiso 0.296(13) 1 calc R U P D 2
C273 C 0.38747(19) 0.3249(16) 0.4046(4) 0.078(2) Uani 0.296(13) 1 d D U P D 2
H27D H 0.379171 0.319824 0.383397 0.117 Uiso 0.296(13) 1 calc R U P D 2
H27E H 0.397334 0.256487 0.408121 0.117 Uiso 0.296(13) 1 calc R U P D 2
H27F H 0.394019 0.408646 0.407989 0.117 Uiso 0.296(13) 1 calc R U P D 2
C274 C 0.30301(13) 0.3596(15) 0.3875(2) 0.0615(15) Uani 0.313(6) 1 d D U P E 2
H274 H 0.307428 0.269797 0.393527 0.074 Uiso 0.313(6) 1 calc R U P E 2
C275 C 0.28721(17) 0.3744(12) 0.4028(2) 0.0651(18) Uani 0.313(6) 1 d D U P E 2
H27G H 0.290466 0.325944 0.422172 0.098 Uiso 0.313(6) 1 calc R U P E 2
H27H H 0.274934 0.341691 0.389210 0.098 Uiso 0.313(6) 1 calc R U P E 2
H27I H 0.285673 0.465575 0.407117 0.098 Uiso 0.313(6) 1 calc R U P E 2
C276 C 0.29494(12) 0.3455(12) 0.35271(19) 0.0686(17) Uani 0.313(6) 1 d D U P E
2
H27J H 0.289517 0.427947 0.343826 0.103 Uiso 0.313(6) 1 calc R U P E 2
H27K H 0.284612 0.280168 0.348237 0.103 Uiso 0.313(6) 1 calc R U P E 2
H27L H 0.305504 0.319451 0.343664 0.103 Uiso 0.313(6) 1 calc R U P E 2
C18A C 0.55493(15) 0.8727(10) 0.2853(3) 0.077(2) Uani 0.226(4) 1 d D U P A 2
H18D H 0.552638 0.965173 0.286510 0.116 Uiso 0.226(4) 1 calc R U P A 2
H18E H 0.554556 0.849769 0.263947 0.116 Uiso 0.226(4) 1 calc R U P A 2
H18F H 0.567798 0.850783 0.298908 0.116 Uiso 0.226(4) 1 calc R U P A 2
C19A C 0.51930(13) 0.8352(13) 0.2720(2) 0.082(3) Uani 0.226(4) 1 d D U P A 2
H19D H 0.507773 0.813904 0.279192 0.123 Uiso 0.226(4) 1 calc R U P A 2
H19E H 0.518466 0.790937 0.252431 0.123 Uiso 0.226(4) 1 calc R U P A 2
H19F H 0.519768 0.928266 0.268897 0.123 Uiso 0.226(4) 1 calc R U P A 2
C20A C 0.5428(2) 0.6567(7) 0.2952(3) 0.079(3) Uani 0.226(4) 1 d D U P A 2
H20D H 0.556058 0.642168 0.308321 0.119 Uiso 0.226(4) 1 calc R U P A 2
H20E H 0.542188 0.631948 0.273868 0.119 Uiso 0.226(4) 1 calc R U P A 2
H20F H 0.533461 0.604733 0.302660 0.119 Uiso 0.226(4) 1 calc R U P A 2
C71A C 0.40942(11) 0.1789(9) 0.1731(2) 0.0852(18) Uani 0.475(6) 1 d D U P B 2
H71A H 0.401016 0.185781 0.187693 0.102 Uiso 0.475(6) 1 calc R U P B 2
C72A C 0.41195(10) 0.0362(8) 0.16676(18) 0.093(2) Uani 0.475(6) 1 d D U P B 2
H72D H 0.420686 0.026969 0.153250 0.139 Uiso 0.475(6) 1 calc R U P B 2
H72E H 0.399160 -0.001472 0.156681 0.139 Uiso 0.475(6) 1 calc R U P B 2
H72F H 0.417629 -0.008381 0.186326 0.139 Uiso 0.475(6) 1 calc R U P B 2
C73A C 0.39887(13) 0.2463(10) 0.1431(2) 0.121(2) Uani 0.475(6) 1 d D U P B 2
H73D H 0.400589 0.339448 0.145697 0.182 Uiso 0.475(6) 1 calc R U P B 2
H73E H 0.384886 0.225371 0.137918 0.182 Uiso 0.475(6) 1 calc R U P B 2
H73F H 0.404373 0.217370 0.126393 0.182 Uiso 0.475(6) 1 calc R U P B 2
C40A C 0.59376(12) 0.6774(9) 0.46348(12) 0.078(2) Uani 0.475(6) 1 d D U P B 2
H40D H 0.585437 0.715963 0.475350 0.118 Uiso 0.475(6) 1 calc R U P B 2
H40E H 0.605941 0.726768 0.466880 0.118 Uiso 0.475(6) 1 calc R U P B 2
H40F H 0.596824 0.588507 0.470230 0.118 Uiso 0.475(6) 1 calc R U P B 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
O1 C1 1.395(2) . ?
O1 C11 1.398(2) . ?
N1 H1 0.8800 . ?
N1 C2 1.395(2) . ?
N1 C21 1.427(2) . ?
C1 C2 1.401(2) . ?
C1 C6 1.372(2) . ?
O2 C45 1.392(3) . ?
O2 C55 1.397(2) . ?
N2 H2 0.8800 . ?
N2 C12 1.385(2) . ?
N2 C33 1.425(3) . ?
C2 C3 1.392(2) . ?
O3 C89 1.392(2) . ?
O3 C99 1.395(2) . ?
N3 H3A 0.8800 . ?
N3 C46 1.393(3) . ?
N3 C65 1.431(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.406(2) . ?
O4 C133 1.397(2) . ?
O4 C143 1.394(2) . ?
N4 H4 0.8800 . ?
N4 C56 1.386(2) . ?
N4 C77 1.427(3) . ?
C4 C5 1.387(3) . ?
C4 C7 1.530(3) . ?
N5 H5A 0.8800 . ?
N5 C90 1.384(2) . ?
N5 C109 1.433(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.399(3) . ?
N6 H6A 0.8800 . ?
N6 C100 1.383(3) . ?
N6 C121 1.425(3) . ?
C6 H6 0.9500 . ?
N7 H7 0.8800 . ?
N7 C134 1.394(2) . ?
N7 C153 1.430(2) . ?
C7 C8 1.529(3) . ?
C7 C9 1.536(3) . ?
C7 C10 1.535(3) . ?
N8 H8 0.8800 . ?
N8 C144 1.390(2) . ?
N8 C165 1.428(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.390(3) . ?
C11 C16 1.375(3) . ?
C12 C13 1.397(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.399(3) . ?
C14 C15 1.386(3) . ?
C14 C17 1.539(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.518(4) . ?
C17 C19 1.482(4) . ?
C17 C20 1.620(4) . ?
C17 C18A 1.650(6) . ?
C17 C19A 1.525(6) . ?
C17 C20A 1.460(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.413(3) . ?
C21 C26 1.396(3) . ?
C22 C23 1.391(3) . ?
C22 C30 1.516(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.397(3) . ?
C26 C27 1.525(3) . ?
C27 H27 1.0000 . ?
C27 C28 1.522(3) . ?
C27 C29 1.522(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.534(3) . ?
C30 C32 1.532(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.400(3) . ?
C33 C38 1.403(3) . ?
C34 C35 1.393(3) . ?
C34 C42 1.518(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.382(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.373(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.388(3) . ?
C38 C39 1.519(3) . ?
C39 H39 1.0000 . ?
C39 H39A 1.0000 . ?
C39 C40 1.756(4) . ?
C39 C41 1.499(4) . ?
C39 C40A 1.493(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42 1.0000 . ?
C42 C43 1.529(3) . ?
C42 C44 1.527(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.397(3) . ?
C45 C50 1.372(3) . ?
C46 C47 1.387(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.381(3) . ?
C48 C49 1.384(4) . ?
C48 C51 1.546(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.386(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.529(6) . ?
C51 C53 1.537(5) . ?
C51 C54 1.515(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.397(3) . ?
C55 C60 1.376(3) . ?
C56 C57 1.392(2) . ?
C57 H57 0.9500 . ?
C57 C58 1.394(3) . ?
C58 C59 1.390(3) . ?
C58 C61 1.533(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.391(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.535(3) . ?
C61 C63 1.532(3) . ?
C61 C64 1.530(4) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.392(3) . ?
C65 C70 1.390(3) . ?
C66 C67 1.394(3) . ?
C66 C74 1.526(3) . ?
C67 H67 0.9500 . ?
C67 C68 1.374(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.372(4) . ?
C69 H69 0.9500 . ?
C69 C70 1.388(3) . ?
C70 C71 1.521(6) . ?
C70 C71A 1.524(7) . ?
C71 H71 1.0000 . ?
C71 C72 1.523(7) . ?
C71 C73 1.528(7) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74 1.0000 . ?
C74 C75 1.481(6) . ?
C74 C76 1.521(5) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.398(3) . ?
C77 C82 1.408(3) . ?
C78 C79 1.402(3) . ?
C78 C86 1.521(3) . ?
C79 H79 0.9500 . ?
C79 C80 1.384(4) . ?
C80 H80 0.9500 . ?
C80 C81 1.370(4) . ?
C81 H81 0.9500 . ?
C81 C82 1.398(3) . ?
C82 C83 1.514(4) . ?
C83 H83 1.0000 . ?
C83 C84 1.527(4) . ?
C83 C85 1.527(4) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86 1.0000 . ?
C86 C87 1.535(4) . ?
C86 C88 1.528(4) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.396(2) . ?
C89 C94 1.373(3) . ?
C90 C91 1.388(3) . ?
C91 H91 0.9500 . ?
C91 C92 1.400(2) . ?
C92 C93 1.384(3) . ?
C92 C95 1.527(3) . ?
C93 H93 0.9500 . ?
C93 C94 1.389(3) . ?
C94 H94 0.9500 . ?
C95 C96 1.535(4) . ?
C95 C97 1.535(3) . ?
C95 C98 1.526(4) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 C100 1.396(3) . ?
C99 C104 1.366(3) . ?
C100 C101 1.399(3) . ?
C101 H101 0.9500 . ?
C101 C102 1.395(3) . ?
C102 C103 1.387(3) . ?
C102 C105 1.535(3) . ?
C103 H103 0.9500 . ?
C103 C104 1.394(3) . ?
C104 H104 0.9500 . ?
C105 C106 1.534(3) . ?
C105 C107 1.529(3) . ?
C105 C108 1.532(3) . ?
C106 H10D 0.9800 . ?
C106 H10E 0.9800 . ?
C106 H10F 0.9800 . ?
C107 H10G 0.9800 . ?
C107 H10H 0.9800 . ?
C107 H10I 0.9800 . ?
C108 H10J 0.9800 . ?
C108 H10K 0.9800 . ?
C108 H10L 0.9800 . ?
C109 C110 1.405(3) . ?
C109 C114 1.399(3) . ?
C110 C111 1.393(3) . ?
C110 C118 1.526(3) . ?
C111 H111 0.9500 . ?
C111 C112 1.378(3) . ?
C112 H112 0.9500 . ?
C112 C113 1.380(3) . ?
C113 H113 0.9500 . ?
C113 C114 1.399(3) . ?
C114 C115 1.514(3) . ?
C115 H115 1.0000 . ?
C115 C116 1.508(4) . ?
C115 C117 1.517(4) . ?
C116 H11A 0.9800 . ?
C116 H11B 0.9800 . ?
C116 H11C 0.9800 . ?
C117 H11D 0.9800 . ?
C117 H11E 0.9800 . ?
C117 H11F 0.9800 . ?
C118 H118 1.0000 . ?
C118 C119 1.533(4) . ?
C118 C120 1.522(3) . ?
C119 H11G 0.9800 . ?
C119 H11H 0.9800 . ?
C119 H11I 0.9800 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 C122 1.408(3) . ?
C121 C126 1.394(3) . ?
C122 C123 1.395(4) . ?
C122 C130 1.532(5) . ?
C122 C230 1.521(7) . ?
C123 H123 0.9500 . ?
C123 C124 1.383(4) . ?
C124 H124 0.9500 . ?
C124 C125 1.375(4) . ?
C125 H125 0.9500 . ?
C125 C126 1.396(3) . ?
C126 C127 1.516(3) . ?
C127 H127 1.0000 . ?
C127 C128 1.523(4) . ?
C127 C129 1.521(4) . ?
C128 H12D 0.9800 . ?
C128 H12E 0.9800 . ?
C128 H12F 0.9800 . ?
C129 H12G 0.9800 . ?
C129 H12H 0.9800 . ?
C129 H12I 0.9800 . ?
C130 H130 1.0000 . ?
C130 C131 1.542(5) . ?
C130 C132 1.522(6) . ?
C131 H13A 0.9800 . ?
C131 H13B 0.9800 . ?
C131 H13C 0.9800 . ?
C132 H13D 0.9800 . ?
C132 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
C133 C134 1.400(2) . ?
C133 C138 1.371(3) . ?
C134 C135 1.389(3) . ?
C135 H135 0.9500 . ?
C135 C136 1.399(2) . ?
C136 C137 1.388(3) . ?
C136 C139 1.534(3) . ?
C137 H137 0.9500 . ?
C137 C138 1.400(3) . ?
C138 H138 0.9500 . ?
C139 C140 1.530(3) . ?
C139 C141 1.533(3) . ?
C139 C142 1.531(3) . ?
C140 H14A 0.9800 . ?
C140 H14B 0.9800 . ?
C140 H14C 0.9800 . ?
C141 H14D 0.9800 . ?
C141 H14E 0.9800 . ?
C141 H14F 0.9800 . ?
C142 H14G 0.9800 . ?
C142 H14H 0.9800 . ?
C142 H14I 0.9800 . ?
C143 C144 1.400(3) . ?
C143 C148 1.374(3) . ?
C144 C145 1.401(2) . ?
C145 H145 0.9500 . ?
C145 C146 1.400(2) . ?
C146 C147 1.386(3) . ?
C146 C149 1.532(2) . ?
C147 H147 0.9500 . ?
C147 C148 1.394(3) . ?
C148 H148 0.9500 . ?
C149 C150 1.538(3) . ?
C149 C151 1.534(3) . ?
C149 C152 1.535(3) . ?
C150 H15A 0.9800 . ?
C150 H15B 0.9800 . ?
C150 H15C 0.9800 . ?
C151 H15D 0.9800 . ?
C151 H15E 0.9800 . ?
C151 H15F 0.9800 . ?
C152 H15G 0.9800 . ?
C152 H15H 0.9800 . ?
C152 H15I 0.9800 . ?
C153 C154 1.394(3) . ?
C153 C158 1.403(3) . ?
C154 C155 1.391(3) . ?
C154 C162 1.521(3) . ?
C155 H155 0.9500 . ?
C155 C156 1.379(3) . ?
C156 H156 0.9500 . ?
C156 C157 1.377(4) . ?
C157 H157 0.9500 . ?
C157 C158 1.387(3) . ?
C158 C159 1.516(4) . ?
C159 H159 1.0000 . ?
C159 C160 1.506(5) . ?
C159 C161 1.504(6) . ?
C160 H16A 0.9800 . ?
C160 H16B 0.9800 . ?
C160 H16C 0.9800 . ?
C161 H16D 0.9800 . ?
C161 H16E 0.9800 . ?
C161 H16F 0.9800 . ?
C162 H162 1.0000 . ?
C162 C163 1.523(4) . ?
C162 C164 1.519(4) . ?
C163 H16G 0.9800 . ?
C163 H16H 0.9800 . ?
C163 H16I 0.9800 . ?
C164 H16J 0.9800 . ?
C164 H16K 0.9800 . ?
C164 H16L 0.9800 . ?
C165 C166 1.394(3) . ?
C165 C170 1.398(3) . ?
C166 C167 1.398(3) . ?
C166 C174 1.526(4) . ?
C166 C274 1.508(7) . ?
C167 H167 0.9500 . ?
C167 C168 1.372(3) . ?
C168 H168 0.9500 . ?
C168 C169 1.377(3) . ?
C169 H169 0.9500 . ?
C169 C170 1.396(3) . ?
C170 C171 1.529(5) . ?
C170 C271 1.523(8) . ?
C171 H171 1.0000 . ?
C171 C172 1.527(5) . ?
C171 C173 1.531(5) . ?
C172 H17A 0.9800 . ?
C172 H17B 0.9800 . ?
C172 H17C 0.9800 . ?
C173 H17D 0.9800 . ?
C173 H17E 0.9800 . ?
C173 H17F 0.9800 . ?
C174 H174 1.0000 . ?
C174 C175 1.545(5) . ?
C174 C176 1.535(5) . ?
C175 H17G 0.9800 . ?
C175 H17H 0.9800 . ?
C175 H17I 0.9800 . ?
C176 H17J 0.9800 . ?
C176 H17K 0.9800 . ?
C176 H17L 0.9800 . ?
C230 H230 1.0000 . ?
C230 C231 1.528(8) . ?
C230 C232 1.519(7) . ?
C231 H23A 0.9800 . ?
C231 H23B 0.9800 . ?
C231 H23C 0.9800 . ?
C232 H23D 0.9800 . ?
C232 H23E 0.9800 . ?
C232 H23F 0.9800 . ?
C271 H271 1.0000 . ?
C271 C272 1.529(8) . ?
C271 C273 1.530(8) . ?
C272 H27A 0.9800 . ?
C272 H27B 0.9800 . ?
C272 H27C 0.9800 . ?
C273 H27D 0.9800 . ?
C273 H27E 0.9800 . ?
C273 H27F 0.9800 . ?
C274 H274 1.0000 . ?
C274 C275 1.469(7) . ?
C274 C276 1.521(7) . ?
C275 H27G 0.9800 . ?
C275 H27H 0.9800 . ?
C275 H27I 0.9800 . ?
C276 H27J 0.9800 . ?
C276 H27K 0.9800 . ?
C276 H27L 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C71A H71A 1.0000 . ?
C71A C72A 1.531(7) . ?
C71A C73A 1.525(7) . ?
C72A H72D 0.9800 . ?
C72A H72E 0.9800 . ?
C72A H72F 0.9800 . ?
C73A H73D 0.9800 . ?
C73A H73E 0.9800 . ?
C73A H73F 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?

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 O1 C11 114.95(13) . . ?
C2 N1 H1 117.8 . . ?
C2 N1 C21 124.31(15) . . ?
C21 N1 H1 117.8 . . ?
O1 C1 C2 114.73(14) . . ?
C6 C1 O1 124.20(16) . . ?
C6 C1 C2 121.03(17) . . ?
C45 O2 C55 115.63(16) . . ?
C12 N2 H2 118.6 . . ?
C12 N2 C33 122.89(15) . . ?
C33 N2 H2 118.6 . . ?
N1 C2 C1 117.59(16) . . ?
C3 C2 N1 123.95(15) . . ?
C3 C2 C1 118.45(15) . . ?
C89 O3 C99 118.93(14) . . ?
C46 N3 H3A 119.9 . . ?
C46 N3 C65 120.3(2) . . ?
C65 N3 H3A 119.9 . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.61(16) . . ?
C4 C3 H3 119.2 . . ?
C143 O4 C133 118.13(14) . . ?
C56 N4 H4 118.3 . . ?
C56 N4 C77 123.39(16) . . ?
C77 N4 H4 118.3 . . ?
C3 C4 C7 120.01(16) . . ?
C5 C4 C3 118.03(17) . . ?
C5 C4 C7 121.94(16) . . ?
C90 N5 H5A 118.6 . . ?
C90 N5 C109 122.85(16) . . ?
C109 N5 H5A 118.6 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.17(16) . . ?
C6 C5 H5 119.4 . . ?
C100 N6 H6A 118.7 . . ?
C100 N6 C121 122.52(16) . . ?
C121 N6 H6A 118.7 . . ?
C1 C6 C5 119.70(16) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C134 N7 H7 119.0 . . ?
C134 N7 C153 121.98(16) . . ?
C153 N7 H7 119.0 . . ?
C4 C7 C9 110.54(17) . . ?
C4 C7 C10 111.57(17) . . ?
C8 C7 C4 109.47(17) . . ?
C8 C7 C9 109.77(19) . . ?
C8 C7 C10 108.36(18) . . ?
C10 C7 C9 107.08(18) . . ?
C144 N8 H8 118.6 . . ?
C144 N8 C165 122.89(15) . . ?
C165 N8 H8 118.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 O1 118.73(15) . . ?
C16 C11 O1 119.60(17) . . ?
C16 C11 C12 121.67(17) . . ?
N2 C12 C11 119.30(16) . . ?
N2 C12 C13 122.75(18) . . ?
C11 C12 C13 117.95(17) . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.4(2) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 C17 118.4(2) . . ?
C15 C14 C13 118.85(18) . . ?
C15 C14 C17 122.8(2) . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.42(19) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 119.7(2) . . ?
C11 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C14 C17 C20 107.4(2) . . ?
C14 C17 C18A 102.4(4) . . ?
C18 C17 C14 110.2(2) . . ?
C18 C17 C20 104.1(3) . . ?
C19 C17 C14 113.5(3) . . ?
C19 C17 C18 114.7(3) . . ?
C19 C17 C20 106.2(3) . . ?
C19A C17 C14 106.9(5) . . ?
C19A C17 C18A 101.8(5) . . ?
C20A C17 C14 121.3(5) . . ?
C20A C17 C18A 106.1(5) . . ?
C20A C17 C19A 115.6(6) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N1 118.86(17) . . ?
C26 C21 N1 119.25(16) . . ?
C26 C21 C22 121.80(16) . . ?
C21 C22 C30 120.58(16) . . ?
C23 C22 C21 117.49(19) . . ?
C23 C22 C30 121.93(18) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.5(2) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.32(18) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.6(2) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 C25 118.32(19) . . ?
C21 C26 C27 121.16(16) . . ?
C25 C26 C27 120.35(19) . . ?
C26 C27 H27 107.1 . . ?
C28 C27 C26 113.86(18) . . ?
C28 C27 H27 107.1 . . ?
C28 C27 C29 111.2(2) . . ?
C29 C27 C26 110.05(17) . . ?
C29 C27 H27 107.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C30 H30 107.3 . . ?
C22 C30 C31 110.90(19) . . ?
C22 C30 C32 114.12(18) . . ?
C31 C30 H30 107.3 . . ?
C32 C30 H30 107.3 . . ?
C32 C30 C31 109.63(19) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 N2 118.53(18) . . ?
C34 C33 C38 121.15(19) . . ?
C38 C33 N2 120.32(19) . . ?
C33 C34 C42 120.97(19) . . ?
C35 C34 C33 118.4(2) . . ?
C35 C34 C42 120.6(2) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.8(2) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0(2) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 119.3 . . ?
C36 C37 C38 121.5(2) . . ?
C38 C37 H37 119.3 . . ?
C33 C38 C39 120.1(2) . . ?
C37 C38 C33 118.2(2) . . ?
C37 C38 C39 121.7(2) . . ?
C38 C39 H39 111.8 . . ?
C38 C39 H39A 102.9 . . ?
C38 C39 C40 107.2(4) . . ?
C40 C39 H39 111.8 . . ?
C41 C39 C38 111.4(3) . . ?
C41 C39 H39 111.8 . . ?
C41 C39 H39A 102.9 . . ?
C41 C39 C40 102.5(5) . . ?
C40A C39 C38 114.6(4) . . ?
C40A C39 H39A 102.9 . . ?
C40A C39 C41 119.5(4) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C34 C42 H42 107.7 . . ?
C34 C42 C43 110.71(19) . . ?
C34 C42 C44 112.6(2) . . ?
C43 C42 H42 107.7 . . ?
C44 C42 H42 107.7 . . ?
C44 C42 C43 110.2(2) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O2 C45 C46 115.38(18) . . ?
C50 C45 O2 124.6(2) . . ?
C50 C45 C46 120.0(2) . . ?
N3 C46 C45 118.9(2) . . ?
C47 C46 N3 122.53(19) . . ?
C47 C46 C45 118.54(19) . . ?
C46 C47 H47 118.8 . . ?
C48 C47 C46 122.5(2) . . ?
C48 C47 H47 118.8 . . ?
C47 C48 C49 117.5(3) . . ?
C47 C48 C51 119.1(2) . . ?
C49 C48 C51 123.4(2) . . ?
C48 C49 H49 119.3 . . ?
C48 C49 C50 121.4(2) . . ?
C50 C49 H49 119.3 . . ?
C45 C50 C49 120.1(2) . . ?
C45 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C52 C51 C48 108.0(3) . . ?
C52 C51 C53 108.9(3) . . ?
C53 C51 C48 111.4(3) . . ?
C54 C51 C48 111.3(3) . . ?
C54 C51 C52 111.6(4) . . ?
C54 C51 C53 105.5(3) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 O2 118.49(18) . . ?
C60 C55 O2 120.42(19) . . ?
C60 C55 C56 121.03(19) . . ?
N4 C56 C55 118.34(17) . . ?
N4 C56 C57 123.54(18) . . ?
C57 C56 C55 118.12(18) . . ?
C56 C57 H57 119.1 . . ?
C56 C57 C58 121.89(18) . . ?
C58 C57 H57 119.1 . . ?
C57 C58 C61 121.16(18) . . ?
C59 C58 C57 118.28(18) . . ?
C59 C58 C61 120.49(18) . . ?
C58 C59 H59 119.6 . . ?
C58 C59 C60 120.8(2) . . ?
C60 C59 H59 119.6 . . ?
C55 C60 C59 119.9(2) . . ?
C55 C60 H60 120.1 . . ?
C59 C60 H60 120.1 . . ?
C58 C61 C62 110.75(18) . . ?
C63 C61 C58 112.16(18) . . ?
C63 C61 C62 107.9(2) . . ?
C64 C61 C58 107.9(2) . . ?
C64 C61 C62 109.1(2) . . ?
C64 C61 C63 109.0(2) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 N3 118.7(2) . . ?
C70 C65 N3 120.0(2) . . ?
C70 C65 C66 121.2(2) . . ?
C65 C66 C67 117.9(2) . . ?
C65 C66 C74 121.2(2) . . ?
C67 C66 C74 120.8(2) . . ?
C66 C67 H67 119.4 . . ?
C68 C67 C66 121.3(2) . . ?
C68 C67 H67 119.4 . . ?
C67 C68 H68 120.0 . . ?
C69 C68 C67 119.9(2) . . ?
C69 C68 H68 120.0 . . ?
C68 C69 H69 119.7 . . ?
C68 C69 C70 120.7(2) . . ?
C70 C69 H69 119.7 . . ?
C65 C70 C71 120.8(5) . . ?
C65 C70 C71A 120.7(5) . . ?
C69 C70 C65 118.9(2) . . ?
C69 C70 C71 120.1(5) . . ?
C69 C70 C71A 120.2(5) . . ?
C70 C71 H71 106.9 . . ?
C70 C71 C72 111.1(6) . . ?
C70 C71 C73 115.1(6) . . ?
C72 C71 H71 106.9 . . ?
C72 C71 C73 109.4(6) . . ?
C73 C71 H71 106.9 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C66 C74 H74 107.5 . . ?
C75 C74 C66 111.5(3) . . ?
C75 C74 H74 107.5 . . ?
C75 C74 C76 110.1(3) . . ?
C76 C74 C66 112.6(3) . . ?
C76 C74 H74 107.5 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 N4 118.8(2) . . ?
C78 C77 C82 122.1(2) . . ?
C82 C77 N4 119.1(2) . . ?
C77 C78 C79 118.1(2) . . ?
C77 C78 C86 120.8(2) . . ?
C79 C78 C86 121.1(2) . . ?
C78 C79 H79 119.8 . . ?
C80 C79 C78 120.4(2) . . ?
C80 C79 H79 119.8 . . ?
C79 C80 H80 119.7 . . ?
C81 C80 C79 120.7(2) . . ?
C81 C80 H80 119.7 . . ?
C80 C81 H81 119.3 . . ?
C80 C81 C82 121.5(2) . . ?
C82 C81 H81 119.3 . . ?
C77 C82 C83 121.5(2) . . ?
C81 C82 C77 117.2(2) . . ?
C81 C82 C83 121.3(2) . . ?
C82 C83 H83 107.5 . . ?
C82 C83 C84 114.1(2) . . ?
C82 C83 C85 110.9(2) . . ?
C84 C83 H83 107.5 . . ?
C85 C83 H83 107.5 . . ?
C85 C83 C84 109.2(2) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C78 C86 H86 107.1 . . ?
C78 C86 C87 110.8(2) . . ?
C78 C86 C88 113.3(2) . . ?
C87 C86 H86 107.1 . . ?
C88 C86 H86 107.1 . . ?
C88 C86 C87 111.0(3) . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C86 C88 H88A 109.5 . . ?
C86 C88 H88B 109.5 . . ?
C86 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
O3 C89 C90 113.84(15) . . ?
C94 C89 O3 125.54(17) . . ?
C94 C89 C90 120.62(19) . . ?
N5 C90 C89 117.94(17) . . ?
N5 C90 C91 123.69(16) . . ?
C91 C90 C89 118.37(16) . . ?
C90 C91 H91 118.9 . . ?
C90 C91 C92 122.13(16) . . ?
C92 C91 H91 118.9 . . ?
C91 C92 C95 120.43(17) . . ?
C93 C92 C91 117.42(19) . . ?
C93 C92 C95 122.15(17) . . ?
C92 C93 H93 119.3 . . ?
C92 C93 C94 121.49(17) . . ?
C94 C93 H93 119.3 . . ?
C89 C94 C93 119.90(18) . . ?
C89 C94 H94 120.0 . . ?
C93 C94 H94 120.0 . . ?
C92 C95 C96 110.84(19) . . ?
C92 C95 C97 111.50(18) . . ?
C96 C95 C97 106.3(2) . . ?
C98 C95 C92 109.1(2) . . ?
C98 C95 C96 109.2(2) . . ?
C98 C95 C97 109.8(2) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C95 C97 H97A 109.5 . . ?
C95 C97 H97B 109.5 . . ?
C95 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C95 C98 H98A 109.5 . . ?
C95 C98 H98B 109.5 . . ?
C95 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
O3 C99 C100 116.54(18) . . ?
C104 C99 O3 121.87(19) . . ?
C104 C99 C100 121.42(18) . . ?
N6 C100 C99 118.81(17) . . ?
N6 C100 C101 123.50(19) . . ?
C99 C100 C101 117.65(18) . . ?
C100 C101 H101 119.1 . . ?
C102 C101 C100 121.82(18) . . ?
C102 C101 H101 119.1 . . ?
C101 C102 C105 119.24(18) . . ?
C103 C102 C101 118.48(18) . . ?
C103 C102 C105 122.28(18) . . ?
C102 C103 H103 119.8 . . ?
C102 C103 C104 120.40(19) . . ?
C104 C103 H103 119.8 . . ?
C99 C104 C103 120.15(19) . . ?
C99 C104 H104 119.9 . . ?
C103 C104 H104 119.9 . . ?
C106 C105 C102 112.23(18) . . ?
C107 C105 C102 108.61(19) . . ?
C107 C105 C106 107.6(2) . . ?
C107 C105 C108 110.37(19) . . ?
C108 C105 C102 109.35(17) . . ?
C108 C105 C106 108.6(2) . . ?
C105 C106 H10D 109.5 . . ?
C105 C106 H10E 109.5 . . ?
C105 C106 H10F 109.5 . . ?
H10D C106 H10E 109.5 . . ?
H10D C106 H10F 109.5 . . ?
H10E C106 H10F 109.5 . . ?
C105 C107 H10G 109.5 . . ?
C105 C107 H10H 109.5 . . ?
C105 C107 H10I 109.5 . . ?
H10G C107 H10H 109.5 . . ?
H10G C107 H10I 109.5 . . ?
H10H C107 H10I 109.5 . . ?
C105 C108 H10J 109.5 . . ?
C105 C108 H10K 109.5 . . ?
C105 C108 H10L 109.5 . . ?
H10J C108 H10K 109.5 . . ?
H10J C108 H10L 109.5 . . ?
H10K C108 H10L 109.5 . . ?
C110 C109 N5 118.79(17) . . ?
C114 C109 N5 119.10(18) . . ?
C114 C109 C110 122.10(17) . . ?
C109 C110 C118 120.76(17) . . ?
C111 C110 C109 117.81(17) . . ?
C111 C110 C118 121.43(18) . . ?
C110 C111 H111 119.5 . . ?
C112 C111 C110 120.93(19) . . ?
C112 C111 H111 119.5 . . ?
C111 C112 H112 119.8 . . ?
C111 C112 C113 120.46(17) . . ?
C113 C112 H112 119.8 . . ?
C112 C113 H113 119.5 . . ?
C112 C113 C114 121.03(18) . . ?
C114 C113 H113 119.5 . . ?
C109 C114 C113 117.53(18) . . ?
C109 C114 C115 121.79(18) . . ?
C113 C114 C115 120.67(19) . . ?
C114 C115 H115 107.4 . . ?
C114 C115 C117 111.6(2) . . ?
C116 C115 C114 112.34(19) . . ?
C116 C115 H115 107.4 . . ?
C116 C115 C117 110.3(3) . . ?
C117 C115 H115 107.4 . . ?
C115 C116 H11A 109.5 . . ?
C115 C116 H11B 109.5 . . ?
C115 C116 H11C 109.5 . . ?
H11A C116 H11B 109.5 . . ?
H11A C116 H11C 109.5 . . ?
H11B C116 H11C 109.5 . . ?
C115 C117 H11D 109.5 . . ?
C115 C117 H11E 109.5 . . ?
C115 C117 H11F 109.5 . . ?
H11D C117 H11E 109.5 . . ?
H11D C117 H11F 109.5 . . ?
H11E C117 H11F 109.5 . . ?
C110 C118 H118 107.3 . . ?
C110 C118 C119 113.22(19) . . ?
C119 C118 H118 107.3 . . ?
C120 C118 C110 112.06(17) . . ?
C120 C118 H118 107.3 . . ?
C120 C118 C119 109.4(2) . . ?
C118 C119 H11G 109.5 . . ?
C118 C119 H11H 109.5 . . ?
C118 C119 H11I 109.5 . . ?
H11G C119 H11H 109.5 . . ?
H11G C119 H11I 109.5 . . ?
H11H C119 H11I 109.5 . . ?
C118 C120 H12A 109.5 . . ?
C118 C120 H12B 109.5 . . ?
C118 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C122 C121 N6 119.3(2) . . ?
C126 C121 N6 118.9(2) . . ?
C126 C121 C122 121.8(2) . . ?
C121 C122 C130 119.2(3) . . ?
C121 C122 C230 122.2(6) . . ?
C123 C122 C121 117.8(2) . . ?
C123 C122 C130 122.9(3) . . ?
C123 C122 C230 119.6(6) . . ?
C122 C123 H123 119.6 . . ?
C124 C123 C122 120.9(2) . . ?
C124 C123 H123 119.6 . . ?
C123 C124 H124 119.9 . . ?
C125 C124 C123 120.3(2) . . ?
C125 C124 H124 119.9 . . ?
C124 C125 H125 119.4 . . ?
C124 C125 C126 121.1(3) . . ?
C126 C125 H125 119.4 . . ?
C121 C126 C125 118.1(2) . . ?
C121 C126 C127 121.8(2) . . ?
C125 C126 C127 120.1(2) . . ?
C126 C127 H127 107.5 . . ?
C126 C127 C128 111.8(2) . . ?
C126 C127 C129 111.4(2) . . ?
C128 C127 H127 107.5 . . ?
C129 C127 H127 107.5 . . ?
C129 C127 C128 110.9(2) . . ?
C127 C128 H12D 109.5 . . ?
C127 C128 H12E 109.5 . . ?
C127 C128 H12F 109.5 . . ?
H12D C128 H12E 109.5 . . ?
H12D C128 H12F 109.5 . . ?
H12E C128 H12F 109.5 . . ?
C127 C129 H12G 109.5 . . ?
C127 C129 H12H 109.5 . . ?
C127 C129 H12I 109.5 . . ?
H12G C129 H12H 109.5 . . ?
H12G C129 H12I 109.5 . . ?
H12H C129 H12I 109.5 . . ?
C122 C130 H130 106.9 . . ?
C122 C130 C131 109.9(4) . . ?
C131 C130 H130 106.9 . . ?
C132 C130 C122 116.7(5) . . ?
C132 C130 H130 106.9 . . ?
C132 C130 C131 109.0(5) . . ?
C130 C131 H13A 109.5 . . ?
C130 C131 H13B 109.5 . . ?
C130 C131 H13C 109.5 . . ?
H13A C131 H13B 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C130 C132 H13D 109.5 . . ?
C130 C132 H13E 109.5 . . ?
C130 C132 H13F 109.5 . . ?
H13D C132 H13E 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
O4 C133 C134 113.57(15) . . ?
C138 C133 O4 125.93(17) . . ?
C138 C133 C134 120.48(18) . . ?
N7 C134 C133 117.91(17) . . ?
C135 C134 N7 123.38(16) . . ?
C135 C134 C133 118.70(16) . . ?
C134 C135 H135 118.9 . . ?
C134 C135 C136 122.13(17) . . ?
C136 C135 H135 118.9 . . ?
C135 C136 C139 119.77(16) . . ?
C137 C136 C135 117.42(18) . . ?
C137 C136 C139 122.75(16) . . ?
C136 C137 H137 119.3 . . ?
C136 C137 C138 121.44(17) . . ?
C138 C137 H137 119.3 . . ?
C133 C138 C137 119.80(17) . . ?
C133 C138 H138 120.1 . . ?
C137 C138 H138 120.1 . . ?
C140 C139 C136 108.62(18) . . ?
C140 C139 C141 108.99(18) . . ?
C140 C139 C142 108.4(2) . . ?
C141 C139 C136 110.80(17) . . ?
C142 C139 C136 112.38(16) . . ?
C142 C139 C141 107.57(19) . . ?
C139 C140 H14A 109.5 . . ?
C139 C140 H14B 109.5 . . ?
C139 C140 H14C 109.5 . . ?
H14A C140 H14B 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
C139 C141 H14D 109.5 . . ?
C139 C141 H14E 109.5 . . ?
C139 C141 H14F 109.5 . . ?
H14D C141 H14E 109.5 . . ?
H14D C141 H14F 109.5 . . ?
H14E C141 H14F 109.5 . . ?
C139 C142 H14G 109.5 . . ?
C139 C142 H14H 109.5 . . ?
C139 C142 H14I 109.5 . . ?
H14G C142 H14H 109.5 . . ?
H14G C142 H14I 109.5 . . ?
H14H C142 H14I 109.5 . . ?
O4 C143 C144 117.46(16) . . ?
C148 C143 O4 121.28(18) . . ?
C148 C143 C144 121.21(17) . . ?
N8 C144 C143 119.84(16) . . ?
N8 C144 C145 122.67(18) . . ?
C143 C144 C145 117.49(16) . . ?
C144 C145 H145 119.1 . . ?
C146 C145 C144 121.87(18) . . ?
C146 C145 H145 119.1 . . ?
C145 C146 C149 118.84(17) . . ?
C147 C146 C145 118.72(17) . . ?
C147 C146 C149 122.43(17) . . ?
C146 C147 H147 119.9 . . ?
C146 C147 C148 120.16(17) . . ?
C148 C147 H147 119.9 . . ?
C143 C148 C147 120.46(19) . . ?
C143 C148 H148 119.8 . . ?
C147 C148 H148 119.8 . . ?
C146 C149 C150 108.96(17) . . ?
C146 C149 C151 111.93(18) . . ?
C146 C149 C152 109.77(16) . . ?
C151 C149 C150 108.63(18) . . ?
C151 C149 C152 108.29(19) . . ?
C152 C149 C150 109.2(2) . . ?
C149 C150 H15A 109.5 . . ?
C149 C150 H15B 109.5 . . ?
C149 C150 H15C 109.5 . . ?
H15A C150 H15B 109.5 . . ?
H15A C150 H15C 109.5 . . ?
H15B C150 H15C 109.5 . . ?
C149 C151 H15D 109.5 . . ?
C149 C151 H15E 109.5 . . ?
C149 C151 H15F 109.5 . . ?
H15D C151 H15E 109.5 . . ?
H15D C151 H15F 109.5 . . ?
H15E C151 H15F 109.5 . . ?
C149 C152 H15G 109.5 . . ?
C149 C152 H15H 109.5 . . ?
C149 C152 H15I 109.5 . . ?
H15G C152 H15H 109.5 . . ?
H15G C152 H15I 109.5 . . ?
H15H C152 H15I 109.5 . . ?
C154 C153 N7 118.68(18) . . ?
C154 C153 C158 121.28(18) . . ?
C158 C153 N7 120.02(19) . . ?
C153 C154 C162 120.53(17) . . ?
C155 C154 C153 118.16(19) . . ?
C155 C154 C162 121.3(2) . . ?
C154 C155 H155 119.4 . . ?
C156 C155 C154 121.2(2) . . ?
C156 C155 H155 119.4 . . ?
C155 C156 H156 120.1 . . ?
C157 C156 C155 119.88(19) . . ?
C157 C156 H156 120.1 . . ?
C156 C157 H157 119.5 . . ?
C156 C157 C158 121.1(2) . . ?
C158 C157 H157 119.5 . . ?
C153 C158 C159 120.4(2) . . ?
C157 C158 C153 118.3(2) . . ?
C157 C158 C159 121.3(2) . . ?
C158 C159 H159 106.7 . . ?
C160 C159 C158 111.7(3) . . ?
C160 C159 H159 106.7 . . ?
C161 C159 C158 111.1(3) . . ?
C161 C159 H159 106.7 . . ?
C161 C159 C160 113.4(3) . . ?
C159 C160 H16A 109.5 . . ?
C159 C160 H16B 109.5 . . ?
C159 C160 H16C 109.5 . . ?
H16A C160 H16B 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?
C159 C161 H16D 109.5 . . ?
C159 C161 H16E 109.5 . . ?
C159 C161 H16F 109.5 . . ?
H16D C161 H16E 109.5 . . ?
H16D C161 H16F 109.5 . . ?
H16E C161 H16F 109.5 . . ?
C154 C162 H162 107.0 . . ?
C154 C162 C163 110.2(2) . . ?
C163 C162 H162 107.0 . . ?
C164 C162 C154 112.3(2) . . ?
C164 C162 H162 107.0 . . ?
C164 C162 C163 113.1(3) . . ?
C162 C163 H16G 109.5 . . ?
C162 C163 H16H 109.5 . . ?
C162 C163 H16I 109.5 . . ?
H16G C163 H16H 109.5 . . ?
H16G C163 H16I 109.5 . . ?
H16H C163 H16I 109.5 . . ?
C162 C164 H16J 109.5 . . ?
C162 C164 H16K 109.5 . . ?
C162 C164 H16L 109.5 . . ?
H16J C164 H16K 109.5 . . ?
H16J C164 H16L 109.5 . . ?
H16K C164 H16L 109.5 . . ?
C166 C165 N8 120.20(17) . . ?
C166 C165 C170 120.4(2) . . ?
C170 C165 N8 119.35(18) . . ?
C165 C166 C167 119.26(19) . . ?
C165 C166 C174 123.5(3) . . ?
C165 C166 C274 112.8(6) . . ?
C167 C166 C174 117.1(3) . . ?
C167 C166 C274 127.5(6) . . ?
C166 C167 H167 119.7 . . ?
C168 C167 C166 120.7(2) . . ?
C168 C167 H167 119.7 . . ?
C167 C168 H168 120.1 . . ?
C167 C168 C169 119.8(2) . . ?
C169 C168 H168 120.1 . . ?
C168 C169 H169 119.3 . . ?
C168 C169 C170 121.4(2) . . ?
C170 C169 H169 119.3 . . ?
C165 C170 C171 120.7(3) . . ?
C165 C170 C271 121.3(8) . . ?
C169 C170 C165 118.4(2) . . ?
C169 C170 C171 120.5(3) . . ?
C169 C170 C271 119.9(8) . . ?
C170 C171 H171 107.0 . . ?
C170 C171 C173 111.8(4) . . ?
C172 C171 C170 113.1(4) . . ?
C172 C171 H171 107.0 . . ?
C172 C171 C173 110.7(5) . . ?
C173 C171 H171 107.0 . . ?
C171 C172 H17A 109.5 . . ?
C171 C172 H17B 109.5 . . ?
C171 C172 H17C 109.5 . . ?
H17A C172 H17B 109.5 . . ?
H17A C172 H17C 109.5 . . ?
H17B C172 H17C 109.5 . . ?
C171 C173 H17D 109.5 . . ?
C171 C173 H17E 109.5 . . ?
C171 C173 H17F 109.5 . . ?
H17D C173 H17E 109.5 . . ?
H17D C173 H17F 109.5 . . ?
H17E C173 H17F 109.5 . . ?
C166 C174 H174 110.2 . . ?
C166 C174 C175 106.6(4) . . ?
C166 C174 C176 112.8(3) . . ?
C175 C174 H174 110.2 . . ?
C176 C174 H174 110.2 . . ?
C176 C174 C175 106.7(4) . . ?
C174 C175 H17G 109.5 . . ?
C174 C175 H17H 109.5 . . ?
C174 C175 H17I 109.5 . . ?
H17G C175 H17H 109.5 . . ?
H17G C175 H17I 109.5 . . ?
H17H C175 H17I 109.5 . . ?
C174 C176 H17J 109.5 . . ?
C174 C176 H17K 109.5 . . ?
C174 C176 H17L 109.5 . . ?
H17J C176 H17K 109.5 . . ?
H17J C176 H17L 109.5 . . ?
H17K C176 H17L 109.5 . . ?
C122 C230 H230 111.0 . . ?
C122 C230 C231 109.4(8) . . ?
C231 C230 H230 111.0 . . ?
C232 C230 C122 103.6(7) . . ?
C232 C230 H230 111.0 . . ?
C232 C230 C231 110.6(7) . . ?
C230 C231 H23A 109.5 . . ?
C230 C231 H23B 109.5 . . ?
C230 C231 H23C 109.5 . . ?
H23A C231 H23B 109.5 . . ?
H23A C231 H23C 109.5 . . ?
H23B C231 H23C 109.5 . . ?
C230 C232 H23D 109.5 . . ?
C230 C232 H23E 109.5 . . ?
C230 C232 H23F 109.5 . . ?
H23D C232 H23E 109.5 . . ?
H23D C232 H23F 109.5 . . ?
H23E C232 H23F 109.5 . . ?
C170 C271 H271 109.4 . . ?
C170 C271 C272 111.7(10) . . ?
C170 C271 C273 104.2(9) . . ?
C272 C271 H271 109.4 . . ?
C272 C271 C273 112.6(13) . . ?
C273 C271 H271 109.4 . . ?
C271 C272 H27A 109.5 . . ?
C271 C272 H27B 109.5 . . ?
C271 C272 H27C 109.5 . . ?
H27A C272 H27B 109.5 . . ?
H27A C272 H27C 109.5 . . ?
H27B C272 H27C 109.5 . . ?
C271 C273 H27D 109.5 . . ?
C271 C273 H27E 109.5 . . ?
C271 C273 H27F 109.5 . . ?
H27D C273 H27E 109.5 . . ?
H27D C273 H27F 109.5 . . ?
H27E C273 H27F 109.5 . . ?
C166 C274 H274 101.2 . . ?
C166 C274 C276 109.9(7) . . ?
C275 C274 C166 127.5(9) . . ?
C275 C274 H274 101.2 . . ?
C275 C274 C276 111.4(6) . . ?
C276 C274 H274 101.2 . . ?
C274 C275 H27G 109.5 . . ?
C274 C275 H27H 109.5 . . ?
C274 C275 H27I 109.5 . . ?
H27G C275 H27H 109.5 . . ?
H27G C275 H27I 109.5 . . ?
H27H C275 H27I 109.5 . . ?
C274 C276 H27J 109.5 . . ?
C274 C276 H27K 109.5 . . ?
C274 C276 H27L 109.5 . . ?
H27J C276 H27K 109.5 . . ?
H27J C276 H27L 109.5 . . ?
H27K C276 H27L 109.5 . . ?
C17 C18A H18D 109.5 . . ?
C17 C18A H18E 109.5 . . ?
C17 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17 C19A H19D 109.5 . . ?
C17 C19A H19E 109.5 . . ?
C17 C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17 C20A H20D 109.5 . . ?
C17 C20A H20E 109.5 . . ?
C17 C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C70 C71A H71A 108.1 . . ?
C70 C71A C72A 111.6(6) . . ?
C70 C71A C73A 111.1(7) . . ?
C72A C71A H71A 108.1 . . ?
C73A C71A H71A 108.1 . . ?
C73A C71A C72A 109.7(6) . . ?
C71A C72A H72D 109.5 . . ?
C71A C72A H72E 109.5 . . ?
C71A C72A H72F 109.5 . . ?
H72D C72A H72E 109.5 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 109.5 . . ?
C71A C73A H73D 109.5 . . ?
C71A C73A H73E 109.5 . . ?
C71A C73A H73F 109.5 . . ?
H73D C73A H73E 109.5 . . ?
H73D C73A H73F 109.5 . . ?
H73E C73A H73F 109.5 . . ?
C39 C40A H40D 109.5 . . ?
C39 C40A H40E 109.5 . . ?
C39 C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?

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 C1 C2 N1 -0.3(2) . . . . ?
O1 C1 C2 C3 -178.81(16) . . . . ?
O1 C1 C6 C5 177.39(17) . . . . ?
O1 C11 C12 N2 1.2(3) . . . . ?
O1 C11 C12 C13 -179.10(16) . . . . ?
O1 C11 C16 C15 179.25(18) . . . . ?
N1 C2 C3 C4 -176.53(17) . . . . ?
N1 C21 C22 C23 -175.52(17) . . . . ?
N1 C21 C22 C30 5.2(3) . . . . ?
N1 C21 C26 C25 176.10(17) . . . . ?
N1 C21 C26 C27 0.8(3) . . . . ?
C1 O1 C11 C12 79.4(2) . . . . ?
C1 O1 C11 C16 -101.1(2) . . . . ?
C1 C2 C3 C4 1.9(3) . . . . ?
O2 C45 C46 N3 -2.3(3) . . . . ?
O2 C45 C46 C47 178.78(19) . . . . ?
O2 C45 C50 C49 -178.2(2) . . . . ?
O2 C55 C56 N4 2.0(3) . . . . ?
O2 C55 C56 C57 -178.59(19) . . . . ?
O2 C55 C60 C59 177.8(2) . . . . ?
N2 C12 C13 C14 179.37(19) . . . . ?
N2 C33 C34 C35 -179.09(17) . . . . ?
N2 C33 C34 C42 -0.6(3) . . . . ?
N2 C33 C38 C37 178.35(19) . . . . ?
N2 C33 C38 C39 -3.4(3) . . . . ?
C2 N1 C21 C22 -104.1(2) . . . . ?
C2 N1 C21 C26 79.3(2) . . . . ?
C2 C1 C6 C5 0.0(3) . . . . ?
C2 C3 C4 C5 -1.5(3) . . . . ?
C2 C3 C4 C7 -179.69(18) . . . . ?
O3 C89 C90 N5 -2.2(3) . . . . ?
O3 C89 C90 C91 177.64(17) . . . . ?
O3 C89 C94 C93 -177.4(2) . . . . ?
O3 C99 C100 N6 4.7(3) . . . . ?
O3 C99 C100 C101 -172.96(18) . . . . ?
O3 C99 C104 C103 173.1(2) . . . . ?
N3 C46 C47 C48 -179.6(2) . . . . ?
N3 C65 C66 C67 -179.7(2) . . . . ?
N3 C65 C66 C74 -2.2(4) . . . . ?
N3 C65 C70 C69 178.9(2) . . . . ?
N3 C65 C70 C71 4.7(5) . . . . ?
N3 C65 C70 C71A -6.9(5) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C3 C4 C7 C8 72.7(2) . . . . ?
C3 C4 C7 C9 -48.3(2) . . . . ?
C3 C4 C7 C10 -167.3(2) . . . . ?
O4 C133 C134 N7 3.1(3) . . . . ?
O4 C133 C134 C135 -177.76(17) . . . . ?
O4 C133 C138 C137 178.7(2) . . . . ?
O4 C143 C144 N8 -0.7(3) . . . . ?
O4 C143 C144 C145 179.63(16) . . . . ?
O4 C143 C148 C147 -179.61(18) . . . . ?
N4 C56 C57 C58 -179.3(2) . . . . ?
N4 C77 C78 C79 -176.03(17) . . . . ?
N4 C77 C78 C86 2.8(3) . . . . ?
N4 C77 C82 C81 175.73(18) . . . . ?
N4 C77 C82 C83 -6.6(3) . . . . ?
C4 C5 C6 C1 0.5(3) . . . . ?
N5 C90 C91 C92 179.50(19) . . . . ?
N5 C109 C110 C111 175.86(17) . . . . ?
N5 C109 C110 C118 -3.8(3) . . . . ?
N5 C109 C114 C113 -175.81(17) . . . . ?
N5 C109 C114 C115 5.4(3) . . . . ?
C5 C4 C7 C8 -105.4(2) . . . . ?
C5 C4 C7 C9 133.6(2) . . . . ?
C5 C4 C7 C10 14.5(3) . . . . ?
N6 C100 C101 C102 -178.1(2) . . . . ?
N6 C121 C122 C123 179.88(18) . . . . ?
N6 C121 C122 C130 2.2(3) . . . . ?
N6 C121 C122 C230 -7.8(5) . . . . ?
N6 C121 C126 C125 -179.27(18) . . . . ?
N6 C121 C126 C127 0.8(3) . . . . ?
C6 C1 C2 N1 177.38(17) . . . . ?
C6 C1 C2 C3 -1.2(3) . . . . ?
N7 C134 C135 C136 177.79(19) . . . . ?
N7 C153 C154 C155 -175.54(17) . . . . ?
N7 C153 C154 C162 2.8(3) . . . . ?
N7 C153 C158 C157 173.87(19) . . . . ?
N7 C153 C158 C159 -9.4(3) . . . . ?
C7 C4 C5 C6 178.41(19) . . . . ?
N8 C144 C145 C146 -179.12(18) . . . . ?
N8 C165 C166 C167 -179.78(17) . . . . ?
N8 C165 C166 C174 -4.5(3) . . . . ?
N8 C165 C166 C274 7.9(5) . . . . ?
N8 C165 C170 C169 -179.76(18) . . . . ?
N8 C165 C170 C171 6.9(4) . . . . ?
N8 C165 C170 C271 -7.1(7) . . . . ?
C11 O1 C1 C2 -168.90(15) . . . . ?
C11 O1 C1 C6 13.6(3) . . . . ?
C11 C12 C13 C14 -0.3(3) . . . . ?
C12 N2 C33 C34 -82.0(2) . . . . ?
C12 N2 C33 C38 98.5(2) . . . . ?
C12 C11 C16 C15 -1.2(3) . . . . ?
C12 C13 C14 C15 -0.9(3) . . . . ?
C12 C13 C14 C17 179.0(2) . . . . ?
C13 C14 C15 C16 1.0(4) . . . . ?
C13 C14 C17 C18 -49.5(4) . . . . ?
C13 C14 C17 C19 -179.7(3) . . . . ?
C13 C14 C17 C20 63.3(3) . . . . ?
C13 C14 C17 C18A -124.5(5) . . . . ?
C13 C14 C17 C19A 128.8(6) . . . . ?
C13 C14 C17 C20A -6.7(7) . . . . ?
C14 C15 C16 C11 0.0(3) . . . . ?
C15 C14 C17 C18 130.4(3) . . . . ?
C15 C14 C17 C19 0.2(4) . . . . ?
C15 C14 C17 C20 -116.8(3) . . . . ?
C15 C14 C17 C18A 55.3(5) . . . . ?
C15 C14 C17 C19A -51.3(6) . . . . ?
C15 C14 C17 C20A 173.2(7) . . . . ?
C16 C11 C12 N2 -178.33(18) . . . . ?
C16 C11 C12 C13 1.4(3) . . . . ?
C17 C14 C15 C16 -178.8(2) . . . . ?
C21 N1 C2 C1 167.96(17) . . . . ?
C21 N1 C2 C3 -13.6(3) . . . . ?
C21 C22 C23 C24 -0.8(3) . . . . ?
C21 C22 C30 C31 76.4(2) . . . . ?
C21 C22 C30 C32 -159.16(19) . . . . ?
C21 C26 C27 C28 -143.6(2) . . . . ?
C21 C26 C27 C29 90.8(2) . . . . ?
C22 C21 C26 C25 -0.3(3) . . . . ?
C22 C21 C26 C27 -175.63(17) . . . . ?
C22 C23 C24 C25 0.0(3) . . . . ?
C23 C22 C30 C31 -102.9(2) . . . . ?
C23 C22 C30 C32 21.5(3) . . . . ?
C23 C24 C25 C26 0.6(3) . . . . ?
C24 C25 C26 C21 -0.5(3) . . . . ?
C24 C25 C26 C27 174.89(19) . . . . ?
C25 C26 C27 C28 41.2(3) . . . . ?
C25 C26 C27 C29 -84.4(2) . . . . ?
C26 C21 C22 C23 0.9(3) . . . . ?
C26 C21 C22 C30 -178.40(17) . . . . ?
C30 C22 C23 C24 178.5(2) . . . . ?
C33 N2 C12 C11 -175.71(17) . . . . ?
C33 N2 C12 C13 4.6(3) . . . . ?
C33 C34 C35 C36 0.5(3) . . . . ?
C33 C34 C42 C43 -96.8(2) . . . . ?
C33 C34 C42 C44 139.3(2) . . . . ?
C33 C38 C39 C40 143.1(4) . . . . ?
C33 C38 C39 C41 -105.5(4) . . . . ?
C33 C38 C39 C40A 114.9(5) . . . . ?
C34 C33 C38 C37 -1.2(3) . . . . ?
C34 C33 C38 C39 177.1(2) . . . . ?
C34 C35 C36 C37 -0.7(4) . . . . ?
C35 C34 C42 C43 81.7(3) . . . . ?
C35 C34 C42 C44 -42.2(3) . . . . ?
C35 C36 C37 C38 -0.1(4) . . . . ?
C36 C37 C38 C33 1.0(4) . . . . ?
C36 C37 C38 C39 -177.3(2) . . . . ?
C37 C38 C39 C40 -38.6(5) . . . . ?
C37 C38 C39 C41 72.7(4) . . . . ?
C37 C38 C39 C40A -66.9(5) . . . . ?
C38 C33 C34 C35 0.5(3) . . . . ?
C38 C33 C34 C42 178.99(18) . . . . ?
C42 C34 C35 C36 -178.0(2) . . . . ?
C45 O2 C55 C56 -77.8(2) . . . . ?
C45 O2 C55 C60 105.1(3) . . . . ?
C45 C46 C47 C48 -0.7(4) . . . . ?
C46 N3 C65 C66 86.3(3) . . . . ?
C46 N3 C65 C70 -91.0(3) . . . . ?
C46 C45 C50 C49 0.4(4) . . . . ?
C46 C47 C48 C49 0.9(4) . . . . ?
C46 C47 C48 C51 179.1(3) . . . . ?
C47 C48 C49 C50 -0.5(5) . . . . ?
C47 C48 C51 C52 -79.4(4) . . . . ?
C47 C48 C51 C53 40.2(4) . . . . ?
C47 C48 C51 C54 157.7(3) . . . . ?
C48 C49 C50 C45 -0.2(5) . . . . ?
C49 C48 C51 C52 98.7(4) . . . . ?
C49 C48 C51 C53 -141.7(3) . . . . ?
C49 C48 C51 C54 -24.3(5) . . . . ?
C50 C45 C46 N3 178.9(2) . . . . ?
C50 C45 C46 C47 0.0(3) . . . . ?
C51 C48 C49 C50 -178.6(3) . . . . ?
C55 O2 C45 C46 153.45(18) . . . . ?
C55 O2 C45 C50 -27.8(3) . . . . ?
C55 C56 C57 C58 1.3(3) . . . . ?
C56 N4 C77 C78 -89.9(3) . . . . ?
C56 N4 C77 C82 92.1(3) . . . . ?
C56 C55 C60 C59 0.7(4) . . . . ?
C56 C57 C58 C59 -0.5(3) . . . . ?
C56 C57 C58 C61 176.5(2) . . . . ?
C57 C58 C59 C60 -0.3(4) . . . . ?
C57 C58 C61 C62 144.0(2) . . . . ?
C57 C58 C61 C63 23.4(3) . . . . ?
C57 C58 C61 C64 -96.7(3) . . . . ?
C58 C59 C60 C55 0.2(4) . . . . ?
C59 C58 C61 C62 -39.1(3) . . . . ?
C59 C58 C61 C63 -159.6(2) . . . . ?
C59 C58 C61 C64 80.2(3) . . . . ?
C60 C55 C56 N4 179.2(2) . . . . ?
C60 C55 C56 C57 -1.4(3) . . . . ?
C61 C58 C59 C60 -177.3(3) . . . . ?
C65 N3 C46 C45 -176.85(19) . . . . ?
C65 N3 C46 C47 2.1(3) . . . . ?
C65 C66 C67 C68 1.4(5) . . . . ?
C65 C66 C74 C75 105.5(4) . . . . ?
C65 C66 C74 C76 -130.3(3) . . . . ?
C65 C70 C71 C72 -127.0(7) . . . . ?
C65 C70 C71 C73 108.0(8) . . . . ?
C65 C70 C71A C72A -84.9(8) . . . . ?
C65 C70 C71A C73A 152.3(6) . . . . ?
C66 C65 C70 C69 1.7(4) . . . . ?
C66 C65 C70 C71 -172.5(4) . . . . ?
C66 C65 C70 C71A 175.9(5) . . . . ?
C66 C67 C68 C69 0.5(5) . . . . ?
C67 C66 C74 C75 -77.1(4) . . . . ?
C67 C66 C74 C76 47.2(4) . . . . ?
C67 C68 C69 C70 -1.3(4) . . . . ?
C68 C69 C70 C65 0.3(4) . . . . ?
C68 C69 C70 C71 174.5(4) . . . . ?
C68 C69 C70 C71A -174.0(5) . . . . ?
C69 C70 C71 C72 58.9(8) . . . . ?
C69 C70 C71 C73 -66.1(8) . . . . ?
C69 C70 C71A C72A 89.2(7) . . . . ?
C69 C70 C71A C73A -33.6(9) . . . . ?
C70 C65 C66 C67 -2.5(4) . . . . ?
C70 C65 C66 C74 175.1(3) . . . . ?
C74 C66 C67 C68 -176.1(3) . . . . ?
C77 N4 C56 C55 -170.3(2) . . . . ?
C77 N4 C56 C57 10.3(4) . . . . ?
C77 C78 C79 C80 0.1(3) . . . . ?
C77 C78 C86 C87 -84.5(3) . . . . ?
C77 C78 C86 C88 149.9(3) . . . . ?
C77 C82 C83 C84 145.8(2) . . . . ?
C77 C82 C83 C85 -90.4(3) . . . . ?
C78 C77 C82 C81 -2.2(3) . . . . ?
C78 C77 C82 C83 175.4(2) . . . . ?
C78 C79 C80 C81 -1.8(3) . . . . ?
C79 C78 C86 C87 94.2(3) . . . . ?
C79 C78 C86 C88 -31.4(3) . . . . ?
C79 C80 C81 C82 1.5(3) . . . . ?
C80 C81 C82 C77 0.5(3) . . . . ?
C80 C81 C82 C83 -177.2(2) . . . . ?
C81 C82 C83 C84 -36.7(3) . . . . ?
C81 C82 C83 C85 87.1(3) . . . . ?
C82 C77 C78 C79 1.9(3) . . . . ?
C82 C77 C78 C86 -179.28(19) . . . . ?
C86 C78 C79 C80 -178.7(2) . . . . ?
C89 O3 C99 C100 -104.0(2) . . . . ?
C89 O3 C99 C104 80.6(3) . . . . ?
C89 C90 C91 C92 -0.3(3) . . . . ?
C90 N5 C109 C110 82.3(2) . . . . ?
C90 N5 C109 C114 -98.4(2) . . . . ?
C90 C89 C94 C93 2.2(3) . . . . ?
C90 C91 C92 C93 2.3(3) . . . . ?
C90 C91 C92 C95 -178.83(19) . . . . ?
C91 C92 C93 C94 -2.2(3) . . . . ?
C91 C92 C95 C96 39.2(3) . . . . ?
C91 C92 C95 C97 157.4(2) . . . . ?
C91 C92 C95 C98 -81.1(3) . . . . ?
C92 C93 C94 C89 0.0(4) . . . . ?
C93 C92 C95 C96 -142.0(2) . . . . ?
C93 C92 C95 C97 -23.8(3) . . . . ?
C93 C92 C95 C98 97.6(2) . . . . ?
C94 C89 C90 N5 178.2(2) . . . . ?
C94 C89 C90 C91 -2.0(3) . . . . ?
C95 C92 C93 C94 179.0(2) . . . . ?
C99 O3 C89 C90 170.74(18) . . . . ?
C99 O3 C89 C94 -9.6(3) . . . . ?
C99 C100 C101 C102 -0.5(3) . . . . ?
C100 N6 C121 C122 -86.1(3) . . . . ?
C100 N6 C121 C126 94.2(2) . . . . ?
C100 C99 C104 C103 -2.1(4) . . . . ?
C100 C101 C102 C103 -1.8(3) . . . . ?
C100 C101 C102 C105 178.0(2) . . . . ?
C101 C102 C103 C104 2.2(4) . . . . ?
C101 C102 C105 C106 -177.6(2) . . . . ?
C101 C102 C105 C107 63.5(3) . . . . ?
C101 C102 C105 C108 -57.0(3) . . . . ?
C102 C103 C104 C99 -0.3(4) . . . . ?
C103 C102 C105 C106 2.2(3) . . . . ?
C103 C102 C105 C107 -116.7(2) . . . . ?
C103 C102 C105 C108 122.8(2) . . . . ?
C104 C99 C100 N6 -179.8(2) . . . . ?
C104 C99 C100 C101 2.5(3) . . . . ?
C105 C102 C103 C104 -177.6(2) . . . . ?
C109 N5 C90 C89 -165.77(18) . . . . ?
C109 N5 C90 C91 14.4(3) . . . . ?
C109 C110 C111 C112 0.5(3) . . . . ?
C109 C110 C118 C119 -150.1(2) . . . . ?
C109 C110 C118 C120 85.5(2) . . . . ?
C109 C114 C115 C116 -117.9(3) . . . . ?
C109 C114 C115 C117 117.6(2) . . . . ?
C110 C109 C114 C113 3.5(3) . . . . ?
C110 C109 C114 C115 -175.30(19) . . . . ?
C110 C111 C112 C113 2.3(3) . . . . ?
C111 C110 C118 C119 30.2(3) . . . . ?
C111 C110 C118 C120 -94.2(2) . . . . ?
C111 C112 C113 C114 -2.2(3) . . . . ?
C112 C113 C114 C109 -0.6(3) . . . . ?
C112 C113 C114 C115 178.2(2) . . . . ?
C113 C114 C115 C116 63.3(4) . . . . ?
C113 C114 C115 C117 -61.2(3) . . . . ?
C114 C109 C110 C111 -3.5(3) . . . . ?
C114 C109 C110 C118 176.84(18) . . . . ?
C118 C110 C111 C112 -179.79(19) . . . . ?
C121 N6 C100 C99 170.1(2) . . . . ?
C121 N6 C100 C101 -12.4(3) . . . . ?
C121 C122 C123 C124 -0.7(3) . . . . ?
C121 C122 C130 C131 -88.4(5) . . . . ?
C121 C122 C130 C132 146.9(5) . . . . ?
C121 C122 C230 C231 -130.9(7) . . . . ?
C121 C122 C230 C232 111.2(8) . . . . ?
C121 C126 C127 C128 -118.0(3) . . . . ?
C121 C126 C127 C129 117.4(2) . . . . ?
C122 C121 C126 C125 1.1(3) . . . . ?
C122 C121 C126 C127 -178.8(2) . . . . ?
C122 C123 C124 C125 1.2(4) . . . . ?
C123 C122 C130 C131 94.0(5) . . . . ?
C123 C122 C130 C132 -30.7(7) . . . . ?
C123 C122 C230 C231 41.2(9) . . . . ?
C123 C122 C230 C232 -76.7(9) . . . . ?
C123 C124 C125 C126 -0.6(4) . . . . ?
C124 C125 C126 C121 -0.6(3) . . . . ?
C124 C125 C126 C127 179.3(2) . . . . ?
C125 C126 C127 C128 62.1(3) . . . . ?
C125 C126 C127 C129 -62.5(3) . . . . ?
C126 C121 C122 C123 -0.5(3) . . . . ?
C126 C121 C122 C130 -178.1(3) . . . . ?
C126 C121 C122 C230 171.8(5) . . . . ?
C130 C122 C123 C124 176.9(3) . . . . ?
C133 O4 C143 C144 -112.02(19) . . . . ?
C133 O4 C143 C148 70.5(3) . . . . ?
C133 C134 C135 C136 -1.3(3) . . . . ?
C134 N7 C153 C154 -96.4(2) . . . . ?
C134 N7 C153 C158 85.3(3) . . . . ?
C134 C133 C138 C137 0.1(3) . . . . ?
C134 C135 C136 C137 0.4(3) . . . . ?
C134 C135 C136 C139 177.80(19) . . . . ?
C135 C136 C137 C138 0.7(3) . . . . ?
C135 C136 C139 C140 -73.1(2) . . . . ?
C135 C136 C139 C141 46.6(3) . . . . ?
C135 C136 C139 C142 167.0(2) . . . . ?
C136 C137 C138 C133 -1.0(4) . . . . ?
C137 C136 C139 C140 104.1(2) . . . . ?
C137 C136 C139 C141 -136.2(2) . . . . ?
C137 C136 C139 C142 -15.8(3) . . . . ?
C138 C133 C134 N7 -178.1(2) . . . . ?
C138 C133 C134 C135 1.0(3) . . . . ?
C139 C136 C137 C138 -176.5(2) . . . . ?
C143 O4 C133 C134 178.93(17) . . . . ?
C143 O4 C133 C138 0.2(3) . . . . ?
C143 C144 C145 C146 0.5(3) . . . . ?
C144 N8 C165 C166 -85.5(2) . . . . ?
C144 N8 C165 C170 95.5(2) . . . . ?
C144 C143 C148 C147 3.0(3) . . . . ?
C144 C145 C146 C147 1.8(3) . . . . ?
C144 C145 C146 C149 -176.73(17) . . . . ?
C145 C146 C147 C148 -1.7(3) . . . . ?
C145 C146 C149 C150 62.1(2) . . . . ?
C145 C146 C149 C151 -177.73(18) . . . . ?
C145 C146 C149 C152 -57.5(2) . . . . ?
C146 C147 C148 C143 -0.6(3) . . . . ?
C147 C146 C149 C150 -116.3(2) . . . . ?
C147 C146 C149 C151 3.8(3) . . . . ?
C147 C146 C149 C152 124.1(2) . . . . ?
C148 C143 C144 N8 176.74(18) . . . . ?
C148 C143 C144 C145 -2.9(3) . . . . ?
C149 C146 C147 C148 176.73(19) . . . . ?
C153 N7 C134 C133 -154.43(19) . . . . ?
C153 N7 C134 C135 26.5(3) . . . . ?
C153 C154 C155 C156 0.9(3) . . . . ?
C153 C154 C162 C163 -91.1(2) . . . . ?
C153 C154 C162 C164 141.9(3) . . . . ?
C153 C158 C159 C160 128.9(3) . . . . ?
C153 C158 C159 C161 -103.4(3) . . . . ?
C154 C153 C158 C157 -4.5(3) . . . . ?
C154 C153 C158 C159 172.3(2) . . . . ?
C154 C155 C156 C157 -2.9(3) . . . . ?
C155 C154 C162 C163 87.2(3) . . . . ?
C155 C154 C162 C164 -39.8(3) . . . . ?
C155 C156 C157 C158 1.1(4) . . . . ?
C156 C157 C158 C153 2.5(4) . . . . ?
C156 C157 C158 C159 -174.3(3) . . . . ?
C157 C158 C159 C160 -54.5(4) . . . . ?
C157 C158 C159 C161 73.2(4) . . . . ?
C158 C153 C154 C155 2.8(3) . . . . ?
C158 C153 C154 C162 -178.8(2) . . . . ?
C162 C154 C155 C156 -177.5(2) . . . . ?
C165 N8 C144 C143 172.06(17) . . . . ?
C165 N8 C144 C145 -8.3(3) . . . . ?
C165 C166 C167 C168 0.1(3) . . . . ?
C165 C166 C174 C175 117.4(3) . . . . ?
C165 C166 C174 C176 -125.8(4) . . . . ?
C165 C166 C274 C275 119.4(11) . . . . ?
C165 C166 C274 C276 -100.5(10) . . . . ?
C165 C170 C171 C172 -144.0(5) . . . . ?
C165 C170 C171 C173 90.3(6) . . . . ?
C165 C170 C271 C272 -122.2(12) . . . . ?
C165 C170 C271 C273 116.0(12) . . . . ?
C166 C165 C170 C169 1.3(3) . . . . ?
C166 C165 C170 C171 -172.0(3) . . . . ?
C166 C165 C170 C271 173.9(7) . . . . ?
C166 C167 C168 C169 0.2(3) . . . . ?
C167 C166 C174 C175 -67.2(4) . . . . ?
C167 C166 C174 C176 49.6(5) . . . . ?
C167 C166 C274 C275 -52.2(13) . . . . ?
C167 C166 C274 C276 87.9(10) . . . . ?
C167 C168 C169 C170 0.2(4) . . . . ?
C168 C169 C170 C165 -1.0(3) . . . . ?
C168 C169 C170 C171 172.3(3) . . . . ?
C168 C169 C170 C271 -173.8(7) . . . . ?
C169 C170 C171 C172 42.8(6) . . . . ?
C169 C170 C171 C173 -82.9(5) . . . . ?
C169 C170 C271 C272 50.4(14) . . . . ?
C169 C170 C271 C273 -71.5(12) . . . . ?
C170 C165 C166 C167 -0.8(3) . . . . ?
C170 C165 C166 C174 174.5(3) . . . . ?
C170 C165 C166 C274 -173.2(4) . . . . ?
C174 C166 C167 C168 -175.5(3) . . . . ?
C230 C122 C123 C124 -173.2(5) . . . . ?
C274 C166 C167 C168 171.2(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.453
_oxdiff_exptl_absorpt_empirical_full_min 0.802
####################################################################### 
# 
# 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_2-OEt2
_database_code_depnum_ccdc_archive 'CCDC 2301632'
loop_
_audit_author_name
_audit_author_address
'Jamie Hicks'
;Australian National University
Australia
;
_audit_update_record             
;
2023-10-17 deposited with the CCDC.	2023-11-09 downloaded from the CCDC.
;
_audit_creation_date             2023-10-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H68 Mg N2 O2'
_chemical_formula_sum            'C48 H68 Mg N2 O2'
_chemical_formula_weight         729.35
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7933(6)
_cell_length_b                   10.9169(6)
_cell_length_c                   19.6634(10)
_cell_angle_alpha                99.184(5)
_cell_angle_beta                 93.750(4)
_cell_angle_gamma                100.054(5)
_cell_volume                     2241.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6535
_cell_measurement_temperature    149.9(6)
_cell_measurement_theta_max      25.0180
_cell_measurement_theta_min      2.7030
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.966
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
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    1.081
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1072
_diffrn_reflns_av_unetI/netI     0.1295
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16506
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.349
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean 5.1872
_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     -8.00  86.00   1.00   44.78    --   18.00  57.00  90.00   94
  2  ω    -42.00  44.00   1.00   44.78    --   18.00 -77.00-150.00   86
  3  ω     -6.00  42.00   1.00   44.78    --   18.00  77.00-180.00   48
  4  ω     12.00  42.00   1.00   44.78    --   18.00  77.00 -90.00   30
  5  ω    -53.00  45.00   1.00   44.78    --   18.00 -57.00 -60.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4855
_reflns_number_total             7881
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (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         0.370
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         7881
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.1244
_refine_ls_R_factor_gt           0.0765
_refine_ls_restrained_S_all      1.006
_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)+(0.1123P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1876
_refine_ls_wR_factor_ref         0.2215
_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. Restrained distances
 C4-C7 = C7-C8 = C7-C9 = C7-C10
 1.53 with sigma of 0.008
 C7-C8A = C7-C9A = C7-C10A
 1.53 with sigma of 0.008
 C8-C9 = C9-C10 = C10-C8
 2.5 with sigma of 0.008
 C8A-C9A = C9A-C10A = C10A-C8A
 2.5 with sigma of 0.008
3. Uiso/Uaniso restraints and constraints
C7 \\sim C8 \\sim C9 \\sim C10 \\sim C8A \\sim C9A \\sim C10A: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
4. Others
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=
 Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=1-FVAR(1)
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C30(H30), C39(H39), C42(H42), C27(H27)
5.b Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C47(H47A,H47B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C13(H13), C16(H16), C6(H6), C36(H36), C15(H15), C23(H23), C35(H35),
 C37(H37), C5(H5), C24(H24), C25(H25)
5.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C20(H20A,H20B,H20C), C46(H46A,H46B,H46C), C32(H32A,H32B,
 H32C), C44(H44A,H44B,H44C), C40(H40A,H40B,H40C), C18(H18A,H18B,H18C), C31(H31A,
 H31B,H31C), C41(H41A,H41B,H41C), C19(H19A,H19B,H19C), C43(H43A,H43B,H43C),
 C28(H28A,H28B,H28C), C48(H48A,H48B,H48C), C29(H29A,H29B,H29C), C8(H8A,H8B,H8C),
  C9(H9A,H9B,H9C), C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC), C10A(H10D,H10E,
 H10F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Mg1 Mg 0.40592(8) 0.38289(7) 0.27185(5) 0.0278(3) Uani 1 1 d . . . . .
O1 O 0.25280(17) 0.33076(15) 0.32599(9) 0.0275(5) Uani 1 1 d . . . . .
O2 O 0.56203(18) 0.31329(18) 0.29381(10) 0.0391(6) Uani 1 1 d . . . . .
N1 N 0.2825(2) 0.30345(19) 0.18979(11) 0.0268(6) Uani 1 1 d . . . . .
N2 N 0.4143(2) 0.55243(18) 0.32748(12) 0.0271(6) Uani 1 1 d . . . . .
C11 C 0.2090(3) 0.4453(2) 0.35012(13) 0.0254(7) Uani 1 1 d . . . . .
C2 C 0.1834(2) 0.2233(2) 0.20985(14) 0.0263(7) Uani 1 1 d . . . . .
C12 C 0.2964(2) 0.5574(2) 0.35148(13) 0.0253(7) Uani 1 1 d . . . . .
C1 C 0.1667(3) 0.2330(2) 0.28070(14) 0.0272(7) Uani 1 1 d . . . . .
C3 C 0.0988(3) 0.1252(2) 0.16541(15) 0.0296(7) Uani 1 1 d . . . . .
H3 H 0.103674 0.117586 0.116900 0.036 Uiso 1 1 calc R U . . .
C13 C 0.2551(2) 0.6700(2) 0.37689(14) 0.0285(7) Uani 1 1 d . . . . .
H13 H 0.310536 0.748109 0.377479 0.034 Uiso 1 1 calc R U . . .
C33 C 0.5003(2) 0.6693(2) 0.33569(14) 0.0274(7) Uani 1 1 d . . . . .
C22 C 0.3713(3) 0.2994(2) 0.07785(15) 0.0288(7) Uani 1 1 d . . . . .
C21 C 0.2778(3) 0.3290(2) 0.12120(14) 0.0268(7) Uani 1 1 d . . . . .
C14 C 0.1372(3) 0.6728(2) 0.40118(14) 0.0306(7) Uani 1 1 d . . . . .
C16 C 0.0923(3) 0.4448(2) 0.37416(15) 0.0330(7) Uani 1 1 d . . . . .
H16 H 0.036228 0.366951 0.373091 0.040 Uiso 1 1 calc R U . . .
C6 C 0.0801(3) 0.1491(2) 0.30625(15) 0.0341(7) Uani 1 1 d . . . . .
H6 H 0.074899 0.156587 0.354735 0.041 Uiso 1 1 calc R U . . .
C36 C 0.6685(3) 0.9009(3) 0.35138(17) 0.0374(8) Uani 1 1 d . . . . .
H36 H 0.724805 0.979804 0.356752 0.045 Uiso 1 1 calc R U . . .
C15 C 0.0561(3) 0.5579(2) 0.40002(15) 0.0344(7) Uani 1 1 d . . . . .
H15 H -0.024395 0.556917 0.417010 0.041 Uiso 1 1 calc R U . . .
C38 C 0.5208(3) 0.7312(2) 0.27843(15) 0.0308(7) Uani 1 1 d . . . . .
C26 C 0.1856(3) 0.3950(2) 0.09761(15) 0.0315(7) Uani 1 1 d . . . . .
C34 C 0.5667(3) 0.7245(2) 0.40115(15) 0.0318(7) Uani 1 1 d . . . . .
C23 C 0.3751(3) 0.3410(2) 0.01490(16) 0.0366(8) Uani 1 1 d . . . . .
H23 H 0.438594 0.321771 -0.014144 0.044 Uiso 1 1 calc R U . . .
C35 C 0.6487(3) 0.8405(2) 0.40693(16) 0.0354(8) Uani 1 1 d . . . . .
H35 H 0.692183 0.878893 0.450775 0.042 Uiso 1 1 calc R U . . .
C37 C 0.6049(3) 0.8448(2) 0.28706(16) 0.0360(8) Uani 1 1 d . . . . .
H37 H 0.619702 0.885386 0.248284 0.043 Uiso 1 1 calc R U . . .
C17 C 0.0961(3) 0.7972(3) 0.42916(17) 0.0383(8) Uani 1 1 d . . . . .
C4 C 0.0092(3) 0.0400(2) 0.18951(15) 0.0352(8) Uani 1 1 d D . . . .
C30 C 0.4657(3) 0.2205(3) 0.09993(16) 0.0339(7) Uani 1 1 d . . . . .
H30 H 0.487782 0.247806 0.150939 0.041 Uiso 1 1 calc R U . . .
C5 C -0.0005(3) 0.0523(3) 0.26068(16) 0.0403(8) Uani 1 1 d . . . . .
H5 H -0.062017 -0.005047 0.278071 0.048 Uiso 1 1 calc R U . . .
C24 C 0.2886(3) 0.4098(3) -0.00653(16) 0.0400(8) Uani 1 1 d . . . . .
H24 H 0.293949 0.439563 -0.049292 0.048 Uiso 1 1 calc R U . . .
C39 C 0.4548(3) 0.6689(3) 0.20732(15) 0.0406(8) Uani 1 1 d . . . . .
H39 H 0.374974 0.612224 0.214293 0.049 Uiso 1 1 calc R U . . .
C42 C 0.5543(3) 0.6590(3) 0.46290(16) 0.0421(8) Uani 1 1 d . . . . .
H42 H 0.498136 0.574710 0.447057 0.051 Uiso 1 1 calc R U . . .
C25 C 0.1952(3) 0.4348(3) 0.03437(16) 0.0387(8) Uani 1 1 d . . . . .
H25 H 0.134981 0.480765 0.018952 0.046 Uiso 1 1 calc R U . . .
C27 C 0.0790(3) 0.4264(3) 0.14008(17) 0.0423(9) Uani 1 1 d . . . . .
H27 H 0.088876 0.393535 0.184378 0.051 Uiso 1 1 calc R U . . .
C7 C -0.0785(3) -0.0660(3) 0.13837(16) 0.0505(9) Uani 1 1 d D U . . .
C10 C -0.1047(10) -0.1878(9) 0.1683(6) 0.035(2) Uani 0.556(12) 1 d D U P A 1
H10A H -0.024804 -0.215514 0.178204 0.052 Uiso 0.556(12) 1 calc R U P A 1
H10B H -0.160672 -0.253501 0.134829 0.052 Uiso 0.556(12) 1 calc R U P A 1
H10C H -0.145257 -0.172327 0.211236 0.052 Uiso 0.556(12) 1 calc R U P A 1
C20 C 0.1924(3) 0.9133(3) 0.4217(2) 0.0505(10) Uani 1 1 d . . . . .
H20A H 0.272698 0.913066 0.447890 0.076 Uiso 1 1 calc R U . . .
H20B H 0.160771 0.989884 0.439577 0.076 Uiso 1 1 calc R U . . .
H20C H 0.205479 0.911602 0.372692 0.076 Uiso 1 1 calc R U . . .
C45 C 0.5668(3) 0.1812(3) 0.29392(19) 0.0499(10) Uani 1 1 d . . . . .
H45A H 0.616133 0.172830 0.336631 0.060 Uiso 1 1 calc R U . . .
H45B H 0.609137 0.147827 0.253704 0.060 Uiso 1 1 calc R U . . .
C47 C 0.6838(3) 0.3984(3) 0.31508(19) 0.0513(10) Uani 1 1 d . . . . .
H47A H 0.719642 0.380731 0.359353 0.062 Uiso 1 1 calc R U . . .
H47B H 0.670179 0.486685 0.323096 0.062 Uiso 1 1 calc R U . . .
C46 C 0.4353(3) 0.1074(3) 0.29031(19) 0.0526(10) Uani 1 1 d . . . . .
H46A H 0.388307 0.112219 0.246762 0.079 Uiso 1 1 calc R U . . .
H46B H 0.392863 0.142669 0.329340 0.079 Uiso 1 1 calc R U . . .
H46C H 0.438633 0.018950 0.292472 0.079 Uiso 1 1 calc R U . . .
C32 C 0.4056(3) 0.0812(3) 0.08793(19) 0.0512(10) Uani 1 1 d . . . . .
H32A H 0.328608 0.069977 0.111862 0.077 Uiso 1 1 calc R U . . .
H32B H 0.465208 0.033296 0.105993 0.077 Uiso 1 1 calc R U . . .
H32C H 0.384129 0.050435 0.038219 0.077 Uiso 1 1 calc R U . . .
C44 C 0.6815(3) 0.6356(3) 0.49140(18) 0.0519(10) Uani 1 1 d . . . . .
H44A H 0.719789 0.588474 0.454342 0.078 Uiso 1 1 calc R U . . .
H44B H 0.668678 0.586516 0.528820 0.078 Uiso 1 1 calc R U . . .
H44C H 0.737590 0.716678 0.509340 0.078 Uiso 1 1 calc R U . . .
C40 C 0.5390(4) 0.5867(3) 0.16963(18) 0.0563(10) Uani 1 1 d . . . . .
H40A H 0.619380 0.639757 0.163783 0.085 Uiso 1 1 calc R U . . .
H40B H 0.496422 0.545442 0.124108 0.085 Uiso 1 1 calc R U . . .
H40C H 0.555029 0.522379 0.196839 0.085 Uiso 1 1 calc R U . . .
C18 C -0.0282(3) 0.8046(3) 0.3892(2) 0.0575(11) Uani 1 1 d . . . . .
H18A H -0.016126 0.800705 0.339961 0.086 Uiso 1 1 calc R U . . .
H18B H -0.054280 0.884249 0.407077 0.086 Uiso 1 1 calc R U . . .
H18C H -0.093641 0.733556 0.394896 0.086 Uiso 1 1 calc R U . . .
C31 C 0.5890(3) 0.2399(3) 0.0660(2) 0.0544(10) Uani 1 1 d . . . . .
H31A H 0.572149 0.207402 0.016219 0.082 Uiso 1 1 calc R U . . .
H31B H 0.648454 0.194584 0.086506 0.082 Uiso 1 1 calc R U . . .
H31C H 0.625618 0.330257 0.073445 0.082 Uiso 1 1 calc R U . . .
C41 C 0.4197(4) 0.7631(3) 0.16284(19) 0.0709(13) Uani 1 1 d . . . . .
H41A H 0.366822 0.815994 0.187813 0.106 Uiso 1 1 calc R U . . .
H41B H 0.372840 0.716975 0.119250 0.106 Uiso 1 1 calc R U . . .
H41C H 0.496825 0.816710 0.152999 0.106 Uiso 1 1 calc R U . . .
C19 C 0.0766(4) 0.8019(3) 0.50574(19) 0.0628(11) Uani 1 1 d . . . . .
H19A H 0.014672 0.727781 0.511216 0.094 Uiso 1 1 calc R U . . .
H19B H 0.045370 0.878880 0.523239 0.094 Uiso 1 1 calc R U . . .
H19C H 0.157073 0.801899 0.531856 0.094 Uiso 1 1 calc R U . . .
C43 C 0.4935(4) 0.7303(4) 0.52103(19) 0.0658(11) Uani 1 1 d . . . . .
H43A H 0.542240 0.816290 0.534864 0.099 Uiso 1 1 calc R U . . .
H43B H 0.492514 0.686370 0.560812 0.099 Uiso 1 1 calc R U . . .
H43C H 0.406620 0.733799 0.504701 0.099 Uiso 1 1 calc R U . . .
C28 C -0.0499(3) 0.3582(4) 0.1015(2) 0.0676(12) Uani 1 1 d . . . . .
H28A H -0.059000 0.383244 0.056044 0.101 Uiso 1 1 calc R U . . .
H28B H -0.118121 0.381355 0.128498 0.101 Uiso 1 1 calc R U . . .
H28C H -0.054462 0.266584 0.095566 0.101 Uiso 1 1 calc R U . . .
C48 C 0.7757(4) 0.3848(4) 0.2629(2) 0.0749(14) Uani 1 1 d . . . . .
H48A H 0.736666 0.391456 0.217546 0.112 Uiso 1 1 calc R U . . .
H48B H 0.800665 0.302273 0.260543 0.112 Uiso 1 1 calc R U . . .
H48C H 0.850514 0.451829 0.276131 0.112 Uiso 1 1 calc R U . . .
C29 C 0.0824(4) 0.5669(3) 0.1582(2) 0.0755(13) Uani 1 1 d . . . . .
H29A H 0.159991 0.606943 0.187935 0.113 Uiso 1 1 calc R U . . .
H29B H 0.008811 0.581863 0.182671 0.113 Uiso 1 1 calc R U . . .
H29C H 0.080781 0.603052 0.115670 0.113 Uiso 1 1 calc R U . . .
C8 C -0.0401(10) -0.0912(9) 0.0661(3) 0.076(2) Uani 0.556(12) 1 d D U P A 1
H8A H -0.028730 -0.012792 0.047027 0.115 Uiso 0.556(12) 1 calc R U P A 1
H8B H -0.106109 -0.154551 0.036985 0.115 Uiso 0.556(12) 1 calc R U P A 1
H8C H 0.039450 -0.122810 0.067065 0.115 Uiso 0.556(12) 1 calc R U P A 1
C9 C -0.2112(6) -0.0204(7) 0.1323(5) 0.063(2) Uani 0.556(12) 1 d D U P A 1
H9A H -0.242389 -0.007496 0.178121 0.095 Uiso 0.556(12) 1 calc R U P A 1
H9B H -0.272344 -0.084891 0.100785 0.095 Uiso 0.556(12) 1 calc R U P A 1
H9C H -0.200111 0.059101 0.114317 0.095 Uiso 0.556(12) 1 calc R U P A 1
C8A C 0.0122(9) -0.1247(9) 0.0866(5) 0.063(3) Uani 0.444(12) 1 d D U P A 2
H8AA H 0.058394 -0.057928 0.064958 0.094 Uiso 0.444(12) 1 calc R U P A 2
H8AB H -0.038607 -0.190077 0.050644 0.094 Uiso 0.444(12) 1 calc R U P A 2
H8AC H 0.072376 -0.162100 0.112275 0.094 Uiso 0.444(12) 1 calc R U P A 2
C9A C -0.1751(11) -0.0185(9) 0.0982(6) 0.075(3) Uani 0.444(12) 1 d D U P A 2
H9AA H -0.228176 0.022025 0.129932 0.112 Uiso 0.444(12) 1 calc R U P A 2
H9AB H -0.227873 -0.089241 0.066220 0.112 Uiso 0.444(12) 1 calc R U P A 2
H9AC H -0.133214 0.043067 0.071875 0.112 Uiso 0.444(12) 1 calc R U P A 2
C10A C -0.1341(14) -0.1739(12) 0.1747(8) 0.041(3) Uani 0.444(12) 1 d D U P A 2
H10D H -0.065938 -0.199530 0.201213 0.062 Uiso 0.444(12) 1 calc R U P A 2
H10E H -0.177666 -0.245875 0.140015 0.062 Uiso 0.444(12) 1 calc R U P A 2
H10F H -0.194336 -0.145556 0.206003 0.062 Uiso 0.444(12) 1 calc R U 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
Mg1 O1 2.070(2) . ?
Mg1 O2 2.0148(18) . ?
Mg1 N1 2.000(2) . ?
Mg1 N2 1.978(2) . ?
Mg1 C11 2.819(3) . ?
Mg1 C2 2.787(3) . ?
Mg1 C12 2.749(3) . ?
Mg1 C1 2.837(3) . ?
O1 C11 1.434(3) . ?
O1 C1 1.427(3) . ?
O2 C45 1.452(3) . ?
O2 C47 1.464(4) . ?
N1 C2 1.380(4) . ?
N1 C21 1.420(4) . ?
N2 C12 1.393(4) . ?
N2 C33 1.420(3) . ?
C11 C12 1.404(4) . ?
C11 C16 1.374(4) . ?
C2 C1 1.406(4) . ?
C2 C3 1.414(3) . ?
C12 C13 1.408(3) . ?
C1 C6 1.369(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(4) . ?
C33 C38 1.413(4) . ?
C33 C34 1.419(3) . ?
C22 C21 1.409(4) . ?
C22 C23 1.386(4) . ?
C22 C30 1.529(3) . ?
C21 C26 1.422(3) . ?
C14 C15 1.395(4) . ?
C14 C17 1.533(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.389(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.397(4) . ?
C36 H36 0.9500 . ?
C36 C35 1.373(5) . ?
C36 C37 1.392(4) . ?
C15 H15 0.9500 . ?
C38 C37 1.382(4) . ?
C38 C39 1.524(4) . ?
C26 C25 1.385(4) . ?
C26 C27 1.520(4) . ?
C34 C35 1.396(4) . ?
C34 C42 1.506(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(4) . ?
C35 H35 0.9500 . ?
C37 H37 0.9500 . ?
C17 C20 1.526(5) . ?
C17 C18 1.531(4) . ?
C17 C19 1.528(5) . ?
C4 C5 1.397(4) . ?
C4 C7 1.539(3) . ?
C30 H30 1.0000 . ?
C30 C32 1.521(4) . ?
C30 C31 1.524(5) . ?
C5 H5 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.367(5) . ?
C39 H39 1.0000 . ?
C39 C40 1.530(5) . ?
C39 C41 1.532(4) . ?
C42 H42 1.0000 . ?
C42 C44 1.527(4) . ?
C42 C43 1.528(5) . ?
C25 H25 0.9500 . ?
C27 H27 1.0000 . ?
C27 C28 1.544(4) . ?
C27 C29 1.512(4) . ?
C7 C10 1.527(6) . ?
C7 C8 1.504(5) . ?
C7 C9 1.599(6) . ?
C7 C8A 1.596(6) . ?
C7 C9A 1.480(6) . ?
C7 C10A 1.527(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.496(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.481(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?

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
O1 Mg1 C11 29.33(7) . . ?
O1 Mg1 C2 56.99(8) . . ?
O1 Mg1 C12 57.72(8) . . ?
O1 Mg1 C1 28.76(7) . . ?
O2 Mg1 O1 116.28(9) . . ?
O2 Mg1 C11 133.16(9) . . ?
O2 Mg1 C2 120.87(8) . . ?
O2 Mg1 C12 130.03(8) . . ?
O2 Mg1 C1 118.26(9) . . ?
N1 Mg1 O1 82.87(9) . . ?
N1 Mg1 O2 121.82(9) . . ?
N1 Mg1 C11 91.10(9) . . ?
N1 Mg1 C2 27.77(9) . . ?
N1 Mg1 C12 107.14(8) . . ?
N1 Mg1 C1 56.25(9) . . ?
N2 Mg1 O1 84.37(9) . . ?
N2 Mg1 O2 111.06(8) . . ?
N2 Mg1 N1 125.79(9) . . ?
N2 Mg1 C11 57.48(9) . . ?
N2 Mg1 C2 124.56(9) . . ?
N2 Mg1 C12 28.80(9) . . ?
N2 Mg1 C1 108.62(10) . . ?
C11 Mg1 C1 51.23(7) . . ?
C2 Mg1 C11 72.87(8) . . ?
C2 Mg1 C1 28.94(8) . . ?
C12 Mg1 C11 29.18(8) . . ?
C12 Mg1 C2 97.43(8) . . ?
C12 Mg1 C1 79.93(8) . . ?
C11 O1 Mg1 105.69(16) . . ?
C1 O1 Mg1 107.01(17) . . ?
C1 O1 C11 117.41(17) . . ?
C45 O2 Mg1 125.83(17) . . ?
C45 O2 C47 113.7(2) . . ?
C47 O2 Mg1 120.44(16) . . ?
C2 N1 Mg1 109.76(17) . . ?
C2 N1 C21 119.9(2) . . ?
C21 N1 Mg1 129.90(18) . . ?
C12 N2 Mg1 108.02(16) . . ?
C12 N2 C33 116.2(2) . . ?
C33 N2 Mg1 134.4(2) . . ?
O1 C11 Mg1 44.98(12) . . ?
C12 C11 Mg1 72.65(17) . . ?
C12 C11 O1 115.5(2) . . ?
C16 C11 Mg1 162.42(18) . . ?
C16 C11 O1 122.1(2) . . ?
C16 C11 C12 122.3(2) . . ?
N1 C2 Mg1 42.47(11) . . ?
N1 C2 C1 118.7(2) . . ?
N1 C2 C3 125.7(3) . . ?
C1 C2 Mg1 77.49(15) . . ?
C1 C2 C3 115.6(3) . . ?
C3 C2 Mg1 161.4(2) . . ?
N2 C12 Mg1 43.17(11) . . ?
N2 C12 C11 119.9(2) . . ?
N2 C12 C13 124.3(2) . . ?
C11 C12 Mg1 78.16(15) . . ?
C11 C12 C13 115.7(3) . . ?
C13 C12 Mg1 161.8(2) . . ?
O1 C1 Mg1 44.24(12) . . ?
C2 C1 Mg1 73.57(17) . . ?
C2 C1 O1 115.9(3) . . ?
C6 C1 Mg1 156.84(18) . . ?
C6 C1 O1 121.0(3) . . ?
C6 C1 C2 122.9(2) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 C2 122.8(3) . . ?
C4 C3 H3 118.6 . . ?
C12 C13 H13 118.3 . . ?
C14 C13 C12 123.3(3) . . ?
C14 C13 H13 118.3 . . ?
C38 C33 N2 120.1(2) . . ?
C38 C33 C34 119.5(3) . . ?
C34 C33 N2 120.5(3) . . ?
C21 C22 C30 120.1(3) . . ?
C23 C22 C21 119.3(2) . . ?
C23 C22 C30 120.7(3) . . ?
N1 C21 C26 120.3(3) . . ?
C22 C21 N1 120.4(2) . . ?
C22 C21 C26 119.1(3) . . ?
C13 C14 C15 118.1(2) . . ?
C13 C14 C17 121.8(3) . . ?
C15 C14 C17 120.1(3) . . ?
C11 C16 H16 119.9 . . ?
C11 C16 C15 120.2(3) . . ?
C15 C16 H16 119.9 . . ?
C1 C6 H6 120.2 . . ?
C1 C6 C5 119.7(3) . . ?
C5 C6 H6 120.2 . . ?
C35 C36 H36 120.5 . . ?
C35 C36 C37 119.0(3) . . ?
C37 C36 H36 120.5 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C33 C38 C39 119.6(2) . . ?
C37 C38 C33 119.5(2) . . ?
C37 C38 C39 120.8(3) . . ?
C21 C26 C27 122.4(3) . . ?
C25 C26 C21 118.7(3) . . ?
C25 C26 C27 118.9(2) . . ?
C33 C34 C42 121.7(3) . . ?
C35 C34 C33 118.4(3) . . ?
C35 C34 C42 119.9(2) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.4(3) . . ?
C24 C23 H23 119.3 . . ?
C36 C35 C34 122.2(2) . . ?
C36 C35 H35 118.9 . . ?
C34 C35 H35 118.9 . . ?
C36 C37 H37 119.3 . . ?
C38 C37 C36 121.4(3) . . ?
C38 C37 H37 119.3 . . ?
C20 C17 C14 112.9(3) . . ?
C20 C17 C18 107.2(3) . . ?
C20 C17 C19 108.7(3) . . ?
C18 C17 C14 109.5(2) . . ?
C19 C17 C14 109.1(2) . . ?
C19 C17 C18 109.3(3) . . ?
C3 C4 C5 118.9(2) . . ?
C3 C4 C7 120.2(3) . . ?
C5 C4 C7 120.9(3) . . ?
C22 C30 H30 107.0 . . ?
C32 C30 C22 110.8(2) . . ?
C32 C30 H30 107.0 . . ?
C32 C30 C31 110.5(2) . . ?
C31 C30 C22 114.0(3) . . ?
C31 C30 H30 107.0 . . ?
C6 C5 C4 120.0(3) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.4(3) . . ?
C25 C24 H24 120.3 . . ?
C38 C39 H39 107.9 . . ?
C38 C39 C40 109.1(2) . . ?
C38 C39 C41 113.6(2) . . ?
C40 C39 H39 107.9 . . ?
C40 C39 C41 110.3(3) . . ?
C41 C39 H39 107.9 . . ?
C34 C42 H42 107.5 . . ?
C34 C42 C44 111.8(3) . . ?
C34 C42 C43 112.9(3) . . ?
C44 C42 H42 107.5 . . ?
C44 C42 C43 109.4(2) . . ?
C43 C42 H42 107.5 . . ?
C26 C25 H25 119.0 . . ?
C24 C25 C26 122.0(3) . . ?
C24 C25 H25 119.0 . . ?
C26 C27 H27 107.7 . . ?
C26 C27 C28 110.1(3) . . ?
C28 C27 H27 107.7 . . ?
C29 C27 C26 112.7(3) . . ?
C29 C27 H27 107.7 . . ?
C29 C27 C28 110.7(3) . . ?
C4 C7 C9 105.3(4) . . ?
C4 C7 C8A 105.1(4) . . ?
C10 C7 C4 111.2(5) . . ?
C10 C7 C9 105.6(4) . . ?
C8 C7 C4 116.3(4) . . ?
C8 C7 C10 111.0(5) . . ?
C8 C7 C9 106.6(4) . . ?
C9A C7 C4 112.6(4) . . ?
C9A C7 C8A 109.0(4) . . ?
C9A C7 C10A 113.4(6) . . ?
C10A C7 C4 111.1(7) . . ?
C10A C7 C8A 105.0(5) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O2 C45 H45A 109.8 . . ?
O2 C45 H45B 109.8 . . ?
O2 C45 C46 109.4(2) . . ?
H45A C45 H45B 108.2 . . ?
C46 C45 H45A 109.8 . . ?
C46 C45 H45B 109.8 . . ?
O2 C47 H47A 109.1 . . ?
O2 C47 H47B 109.1 . . ?
O2 C47 C48 112.6(3) . . ?
H47A C47 H47B 107.8 . . ?
C48 C47 H47A 109.1 . . ?
C48 C47 H47B 109.1 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8A H8AA 109.5 . . ?
C7 C8A H8AB 109.5 . . ?
C7 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7 C9A H9AA 109.5 . . ?
C7 C9A H9AB 109.5 . . ?
C7 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7 C10A H10D 109.5 . . ?
C7 C10A H10E 109.5 . . ?
C7 C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?

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
Mg1 O1 C11 C12 -19.1(2) . . . . ?
Mg1 O1 C11 C16 164.6(2) . . . . ?
Mg1 O1 C1 C2 -18.3(2) . . . . ?
Mg1 O1 C1 C6 157.0(2) . . . . ?
Mg1 O2 C45 C46 -12.1(4) . . . . ?
Mg1 O2 C47 C48 -112.4(3) . . . . ?
Mg1 N1 C2 C1 15.5(3) . . . . ?
Mg1 N1 C2 C3 -160.74(19) . . . . ?
Mg1 N1 C21 C22 68.2(3) . . . . ?
Mg1 N1 C21 C26 -106.1(3) . . . . ?
Mg1 N2 C12 C11 16.3(3) . . . . ?
Mg1 N2 C12 C13 -162.5(2) . . . . ?
Mg1 N2 C33 C38 61.9(3) . . . . ?
Mg1 N2 C33 C34 -117.8(3) . . . . ?
Mg1 C11 C12 N2 -11.35(19) . . . . ?
Mg1 C11 C12 C13 167.6(2) . . . . ?
Mg1 C11 C16 C15 -144.6(5) . . . . ?
Mg1 C2 C1 O1 13.22(16) . . . . ?
Mg1 C2 C1 C6 -162.0(3) . . . . ?
Mg1 C2 C3 C4 128.9(6) . . . . ?
Mg1 C12 C13 C14 139.3(5) . . . . ?
Mg1 C1 C6 C5 -134.2(4) . . . . ?
O1 C11 C12 Mg1 14.04(17) . . . . ?
O1 C11 C12 N2 2.7(3) . . . . ?
O1 C11 C12 C13 -178.4(2) . . . . ?
O1 C11 C16 C15 177.0(2) . . . . ?
O1 C1 C6 C5 -178.2(2) . . . . ?
N1 C2 C1 Mg1 -10.67(18) . . . . ?
N1 C2 C1 O1 2.5(3) . . . . ?
N1 C2 C1 C6 -172.6(2) . . . . ?
N1 C2 C3 C4 173.3(2) . . . . ?
N1 C21 C26 C25 170.5(2) . . . . ?
N1 C21 C26 C27 -7.9(4) . . . . ?
N2 C12 C13 C14 -179.4(2) . . . . ?
N2 C33 C38 C37 -179.8(2) . . . . ?
N2 C33 C38 C39 -2.9(4) . . . . ?
N2 C33 C34 C35 -179.0(2) . . . . ?
N2 C33 C34 C42 3.3(4) . . . . ?
C11 O1 C1 Mg1 118.5(2) . . . . ?
C11 O1 C1 C2 100.2(3) . . . . ?
C11 O1 C1 C6 -84.5(3) . . . . ?
C11 C12 C13 C14 1.7(4) . . . . ?
C11 C16 C15 C14 0.6(4) . . . . ?
C2 N1 C21 C22 -120.3(3) . . . . ?
C2 N1 C21 C26 65.5(3) . . . . ?
C2 C1 C6 C5 -3.3(4) . . . . ?
C2 C3 C4 C5 1.4(4) . . . . ?
C2 C3 C4 C7 -178.9(2) . . . . ?
C12 N2 C33 C38 -102.6(3) . . . . ?
C12 N2 C33 C34 77.7(3) . . . . ?
C12 C11 C16 C15 1.0(4) . . . . ?
C12 C13 C14 C15 -0.2(4) . . . . ?
C12 C13 C14 C17 179.4(2) . . . . ?
C1 O1 C11 Mg1 -119.2(2) . . . . ?
C1 O1 C11 C12 -138.3(2) . . . . ?
C1 O1 C11 C16 45.4(3) . . . . ?
C1 C2 C3 C4 -3.1(4) . . . . ?
C1 C6 C5 C4 1.4(4) . . . . ?
C3 C2 C1 Mg1 166.0(2) . . . . ?
C3 C2 C1 O1 179.19(19) . . . . ?
C3 C2 C1 C6 4.0(4) . . . . ?
C3 C4 C5 C6 -0.5(4) . . . . ?
C3 C4 C7 C10 143.5(5) . . . . ?
C3 C4 C7 C8 15.1(6) . . . . ?
C3 C4 C7 C9 -102.6(4) . . . . ?
C3 C4 C7 C8A 46.4(5) . . . . ?
C3 C4 C7 C9A -72.1(7) . . . . ?
C3 C4 C7 C10A 159.4(6) . . . . ?
C13 C14 C15 C16 -1.0(4) . . . . ?
C13 C14 C17 C20 4.7(4) . . . . ?
C13 C14 C17 C18 124.1(3) . . . . ?
C13 C14 C17 C19 -116.3(3) . . . . ?
C33 N2 C12 Mg1 168.4(3) . . . . ?
C33 N2 C12 C11 -175.3(2) . . . . ?
C33 N2 C12 C13 5.9(3) . . . . ?
C33 C38 C37 C36 -1.2(4) . . . . ?
C33 C38 C39 C40 -90.1(3) . . . . ?
C33 C38 C39 C41 146.4(3) . . . . ?
C33 C34 C35 C36 -1.3(4) . . . . ?
C33 C34 C42 C44 120.6(3) . . . . ?
C33 C34 C42 C43 -115.4(3) . . . . ?
C22 C21 C26 C25 -3.8(4) . . . . ?
C22 C21 C26 C27 177.8(2) . . . . ?
C22 C23 C24 C25 -1.7(4) . . . . ?
C21 N1 C2 Mg1 -173.1(3) . . . . ?
C21 N1 C2 C1 -157.6(2) . . . . ?
C21 N1 C2 C3 26.1(3) . . . . ?
C21 C22 C23 C24 -0.6(4) . . . . ?
C21 C22 C30 C32 78.3(3) . . . . ?
C21 C22 C30 C31 -156.3(2) . . . . ?
C21 C26 C25 C24 1.6(4) . . . . ?
C21 C26 C27 C28 -116.6(3) . . . . ?
C21 C26 C27 C29 119.2(3) . . . . ?
C16 C11 C12 Mg1 -169.7(2) . . . . ?
C16 C11 C12 N2 179.0(2) . . . . ?
C16 C11 C12 C13 -2.1(4) . . . . ?
C15 C14 C17 C20 -175.8(3) . . . . ?
C15 C14 C17 C18 -56.4(4) . . . . ?
C15 C14 C17 C19 63.2(3) . . . . ?
C38 C33 C34 C35 1.3(4) . . . . ?
C38 C33 C34 C42 -176.4(3) . . . . ?
C34 C33 C38 C37 -0.1(4) . . . . ?
C34 C33 C38 C39 176.8(2) . . . . ?
C23 C22 C21 N1 -171.0(2) . . . . ?
C23 C22 C21 C26 3.3(4) . . . . ?
C23 C22 C30 C32 -100.8(3) . . . . ?
C23 C22 C30 C31 24.6(3) . . . . ?
C23 C24 C25 C26 1.2(4) . . . . ?
C35 C36 C37 C38 1.3(4) . . . . ?
C35 C34 C42 C44 -57.0(4) . . . . ?
C35 C34 C42 C43 66.9(4) . . . . ?
C37 C36 C35 C34 0.0(4) . . . . ?
C37 C38 C39 C40 86.9(3) . . . . ?
C37 C38 C39 C41 -36.6(4) . . . . ?
C17 C14 C15 C16 179.4(2) . . . . ?
C30 C22 C21 N1 9.9(3) . . . . ?
C30 C22 C21 C26 -175.8(2) . . . . ?
C30 C22 C23 C24 178.5(2) . . . . ?
C5 C4 C7 C10 -36.9(6) . . . . ?
C5 C4 C7 C8 -165.3(6) . . . . ?
C5 C4 C7 C9 77.0(5) . . . . ?
C5 C4 C7 C8A -134.0(5) . . . . ?
C5 C4 C7 C9A 107.5(7) . . . . ?
C5 C4 C7 C10A -21.0(6) . . . . ?
C39 C38 C37 C36 -178.1(2) . . . . ?
C42 C34 C35 C36 176.5(3) . . . . ?
C25 C26 C27 C28 64.9(3) . . . . ?
C25 C26 C27 C29 -59.2(4) . . . . ?
C27 C26 C25 C24 -180.0(3) . . . . ?
C7 C4 C5 C6 179.9(3) . . . . ?
C45 O2 C47 C48 70.3(4) . . . . ?
C47 O2 C45 C46 165.0(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
;
####################################################################### 
# 
# 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_3-f
_database_code_depnum_ccdc_archive 'CCDC 2301634'
loop_
_audit_author_name
_audit_author_address
'Jamie Hicks'
;Australian National University
Australia
;
_audit_update_record             
;
2023-10-17 deposited with the CCDC.	2023-11-09 downloaded from the CCDC.
;
_audit_creation_date             2023-10-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H58 B F N2 O'
_chemical_formula_sum            'C44 H58 B F N2 O'
_chemical_formula_weight         660.73
_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'
F F 0.0727 0.0534 '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           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5584(9)
_cell_length_b                   12.1098(15)
_cell_length_c                   15.8128(18)
_cell_angle_alpha                89.601(9)
_cell_angle_beta                 88.022(8)
_cell_angle_gamma                61.747(10)
_cell_volume                     1948.4(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5357
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.8920
_cell_measurement_theta_min      4.9540
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.910
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97398
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11769
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.886
_diffrn_reflns_theta_min         4.145
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     28.00  89.00   1.00    1.50    --   36.03-125.00-150.00   61
  2  ω     18.00 100.00   1.00    1.50    --   36.03  38.00 150.00   82
  3  ω     20.00  91.00   1.00    1.50    --   36.03  57.00-150.00   71
  4  ω     17.00 105.00   1.00    1.50    --   36.03  38.00   0.00   88
  5  ω     17.00 105.00   1.00    1.50    --   36.03  38.00  90.00   88
  6  ω      0.00  53.00   1.00    1.50    --   36.03 -57.00-150.00   53
  7  ω     33.00  89.00   1.00    1.50    --   36.03-125.00  30.00   56
  8  ω     40.00 109.00   1.00    6.00    --  109.68-111.00  30.00   69
  9  ω     60.00 109.00   1.00    6.00    --  109.68-111.00 120.00   49
 10  ω     92.00 175.00   1.00    6.00    --  109.68  61.00 -30.00   83
 11  ω     44.00 124.00   1.00    6.00    --  109.68 -45.00 -90.00   80
 12  ω     41.00  82.00   1.00    6.00    --  109.68 -45.00  90.00   41
 13  ω    100.00 126.00   1.00    6.00    --  109.68 -45.00  90.00   26
 14  ω     43.00 126.00   1.00    6.00    --  109.68 -45.00-180.00   83
 15  ω     56.00 106.00   1.00    6.00    --  109.68 -95.00-180.00   50
 16  ω     41.00 123.00   1.00    6.00    --  109.68 -45.00   0.00   82
 17  ω     40.00 178.00   1.00    6.00    --  109.68   0.00 -60.00  138
 18  ω     54.00 115.00   1.00    6.00    --  109.68 -77.00-120.00   61
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6556
_reflns_number_total             7485
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         7485
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.091
_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)+(0.0394P)²+0.5307P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1018
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C17-C18 = C17-C19 = C17-C20 = C17-C18A = C17-C19A = C17-C20A
 1.53 with sigma of 0.008
 C18-C19 = C19-C20 = C20-C18 = C18A-C19A = C19A-C20A = C20A-C18A
 2.5 with sigma of 0.008
3. Uiso/Uaniso restraints and constraints
C17 \\sim C18 \\sim C19 \\sim C20 \\sim C18A \\sim C19A \\sim C20A: within 2A
with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
4. Others
 Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C19A)=Sof(H19D)=Sof(H19E)=
 Sof(H19F)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(1)
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C30(H30), C27(H27), C39(H39), C42(H42)
5.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C3(H3), C5(H5), C9(H9), C12(H12), C11(H11), C23(H23), C25(H25),
 C37(H37), C24(H24), C35(H35), C36(H36)
5.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C14(H14A,H14B,
 H14C), C29(H29A,H29B,H29C), C16(H16A,H16B,H16C), C40(H40A,H40B,H40C), C41(H41A,
 H41B,H41C), C28(H28A,H28B,H28C), C43(H43A,H43B,H43C), C20(H20A,H20B,H20C),
 C44(H44A,H44B,H44C), C19(H19A,H19B,H19C), C18(H18A,H18B,H18C), C18A(H18D,H18E,
 H18F), C19A(H19D,H19E,H19F), C20A(H20D,H20E,H20F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
F1 F 0.64617(7) 0.75630(7) 0.19841(5) 0.02964(17) Uani 1 1 d . . . . .
O1 O 0.50429(8) 0.50855(7) 0.19274(5) 0.02015(17) Uani 1 1 d . . . . .
N1 N 0.44395(10) 0.76135(9) 0.19985(6) 0.0191(2) Uani 1 1 d . . . . .
N2 N 0.64888(10) 0.59922(9) 0.28333(6) 0.0201(2) Uani 1 1 d . . . . .
C1 C 0.37329(11) 0.59972(11) 0.20224(7) 0.0192(2) Uani 1 1 d . . . . .
C7 C 0.55996(11) 0.45188(11) 0.26825(7) 0.0200(2) Uani 1 1 d . . . . .
C2 C 0.34373(11) 0.72495(11) 0.20600(7) 0.0187(2) Uani 1 1 d . . . . .
C8 C 0.62806(11) 0.49898(11) 0.31400(7) 0.0201(2) Uani 1 1 d . . . . .
C21 C 0.40818(11) 0.86651(11) 0.14264(8) 0.0202(2) Uani 1 1 d . . . . .
C6 C 0.27446(12) 0.56647(11) 0.20074(8) 0.0231(2) Uani 1 1 d . . . . .
H6 H 0.295980 0.480414 0.200859 0.028 Uiso 1 1 calc R U . . .
C4 C 0.11063(12) 0.78412(12) 0.20035(8) 0.0231(2) Uani 1 1 d . . . . .
C3 C 0.21191(12) 0.81520(11) 0.20557(7) 0.0217(2) Uani 1 1 d . . . . .
H3 H 0.190213 0.901179 0.208963 0.026 Uiso 1 1 calc R U . . .
C26 C 0.37007(12) 0.98665(12) 0.17493(8) 0.0249(3) Uani 1 1 d . . . . .
C5 C 0.14377(12) 0.65801(12) 0.19904(8) 0.0250(3) Uani 1 1 d . . . . .
H5 H 0.076571 0.634127 0.196974 0.030 Uiso 1 1 calc R U . . .
C9 C 0.68773(13) 0.43624(12) 0.38772(8) 0.0252(3) Uani 1 1 d . . . . .
H9 H 0.733797 0.467812 0.419885 0.030 Uiso 1 1 calc R U . . .
C22 C 0.40720(12) 0.84379(11) 0.05571(8) 0.0233(2) Uani 1 1 d . . . . .
C33 C 0.78156(12) 0.57668(11) 0.29967(8) 0.0231(2) Uani 1 1 d . . . . .
C30 C 0.45442(13) 0.71284(12) 0.01980(8) 0.0263(3) Uani 1 1 d . . . . .
H30 H 0.481966 0.653429 0.068320 0.032 Uiso 1 1 calc R U . . .
C12 C 0.55357(13) 0.34611(12) 0.29441(8) 0.0260(3) Uani 1 1 d . . . . .
H12 H 0.507304 0.314710 0.262288 0.031 Uiso 1 1 calc R U . . .
C38 C 0.88519(13) 0.48820(12) 0.24875(8) 0.0261(3) Uani 1 1 d . . . . .
C10 C 0.68243(13) 0.32970(12) 0.41585(8) 0.0273(3) Uani 1 1 d . . . . .
C11 C 0.61447(13) 0.28508(12) 0.36756(9) 0.0290(3) Uani 1 1 d . . . . .
H11 H 0.609692 0.212022 0.384861 0.035 Uiso 1 1 calc R U . . .
C23 C 0.36252(14) 0.94546(13) 0.00134(9) 0.0303(3) Uani 1 1 d . . . . .
H23 H 0.361424 0.932114 -0.057690 0.036 Uiso 1 1 calc R U . . .
C34 C 0.80329(14) 0.63798(13) 0.36768(9) 0.0296(3) Uani 1 1 d . . . . .
C13 C -0.03085(13) 0.88875(13) 0.19263(9) 0.0299(3) Uani 1 1 d . . . . .
C25 C 0.32452(13) 1.08550(12) 0.11791(10) 0.0312(3) Uani 1 1 d . . . . .
H25 H 0.296159 1.168278 0.138301 0.037 Uiso 1 1 calc R U . . .
C27 C 0.37951(14) 1.01183(12) 0.26811(9) 0.0312(3) Uani 1 1 d . . . . .
H27 H 0.427035 0.929119 0.296748 0.037 Uiso 1 1 calc R U . . .
C39 C 0.86209(13) 0.42863(13) 0.17099(9) 0.0310(3) Uani 1 1 d . . . . .
H39 H 0.764958 0.467158 0.164497 0.037 Uiso 1 1 calc R U . . .
C37 C 1.01283(14) 0.45606(13) 0.27071(10) 0.0344(3) Uani 1 1 d . . . . .
H37 H 1.084848 0.395342 0.237666 0.041 Uiso 1 1 calc R U . . .
C24 C 0.31966(14) 1.06577(13) 0.03212(10) 0.0345(3) Uani 1 1 d . . . . .
H24 H 0.286980 1.134704 -0.005446 0.041 Uiso 1 1 calc R U . . .
C35 C 0.93328(16) 0.60201(15) 0.38696(10) 0.0387(3) Uani 1 1 d . . . . .
H35 H 0.950752 0.640841 0.433243 0.046 Uiso 1 1 calc R U . . .
C36 C 1.03676(15) 0.51090(15) 0.33978(11) 0.0398(4) Uani 1 1 d . . . . .
H36 H 1.124594 0.485776 0.354745 0.048 Uiso 1 1 calc R U . . .
C42 C 0.69179(16) 0.74136(15) 0.41923(9) 0.0380(3) Uani 1 1 d . . . . .
H42 H 0.607432 0.759479 0.392650 0.046 Uiso 1 1 calc R U . . .
C15 C -0.12764(13) 0.83703(15) 0.18460(11) 0.0376(3) Uani 1 1 d . . . . .
H15A H -0.104595 0.784175 0.133661 0.056 Uiso 1 1 calc R U . . .
H15B H -0.216896 0.906729 0.180496 0.056 Uiso 1 1 calc R U . . .
H15C H -0.123517 0.787002 0.234497 0.056 Uiso 1 1 calc R U . . .
C17 C 0.75558(16) 0.26306(14) 0.49537(9) 0.0381(3) Uani 1 1 d D U . . .
C31 C 0.57429(16) 0.67396(15) -0.03993(10) 0.0414(4) Uani 1 1 d . . . . .
H31A H 0.549621 0.728769 -0.089304 0.062 Uiso 1 1 calc R U . . .
H31B H 0.606674 0.586925 -0.058482 0.062 Uiso 1 1 calc R U . . .
H31C H 0.643522 0.681249 -0.010325 0.062 Uiso 1 1 calc R U . . .
B1 B 0.57608(13) 0.70022(13) 0.22718(8) 0.0206(3) Uani 1 1 d . . . . .
C32 C 0.34539(16) 0.70052(15) -0.02420(11) 0.0413(4) Uani 1 1 d . . . . .
H32A H 0.270089 0.724319 0.015412 0.062 Uiso 1 1 calc R U . . .
H32B H 0.378018 0.613522 -0.042942 0.062 Uiso 1 1 calc R U . . .
H32C H 0.318126 0.755816 -0.073304 0.062 Uiso 1 1 calc R U . . .
C14 C -0.03828(15) 0.96380(16) 0.11238(12) 0.0447(4) Uani 1 1 d . . . . .
H14A H 0.022541 0.998702 0.116005 0.067 Uiso 1 1 calc R U . . .
H14B H -0.128056 1.032180 0.107267 0.067 Uiso 1 1 calc R U . . .
H14C H -0.014045 0.908389 0.062687 0.067 Uiso 1 1 calc R U . . .
C29 C 0.24524(17) 1.08543(17) 0.31287(10) 0.0439(4) Uani 1 1 d . . . . .
H29A H 0.198252 1.168537 0.287534 0.066 Uiso 1 1 calc R U . . .
H29B H 0.256833 1.094622 0.373056 0.066 Uiso 1 1 calc R U . . .
H29C H 0.194377 1.040393 0.306788 0.066 Uiso 1 1 calc R U . . .
C16 C -0.07073(15) 0.97521(16) 0.27080(12) 0.0464(4) Uani 1 1 d . . . . .
H16A H -0.065117 0.926636 0.321761 0.070 Uiso 1 1 calc R U . . .
H16B H -0.161110 1.042431 0.265693 0.070 Uiso 1 1 calc R U . . .
H16C H -0.011393 1.011720 0.274838 0.070 Uiso 1 1 calc R U . . .
C40 C 0.91449(18) 0.28790(15) 0.18127(13) 0.0515(4) Uani 1 1 d . . . . .
H40A H 1.010186 0.247000 0.185890 0.077 Uiso 1 1 calc R U . . .
H40B H 0.892295 0.253988 0.131965 0.077 Uiso 1 1 calc R U . . .
H40C H 0.874698 0.272226 0.232572 0.077 Uiso 1 1 calc R U . . .
C41 C 0.9206(2) 0.4564(2) 0.09088(11) 0.0585(5) Uani 1 1 d . . . . .
H41A H 0.883455 0.547350 0.084522 0.088 Uiso 1 1 calc R U . . .
H41B H 0.899745 0.421213 0.041675 0.088 Uiso 1 1 calc R U . . .
H41C H 1.016205 0.418624 0.094967 0.088 Uiso 1 1 calc R U . . .
C28 C 0.45872(19) 1.0818(2) 0.27797(13) 0.0583(5) Uani 1 1 d . . . . .
H28A H 0.543265 1.036747 0.246846 0.087 Uiso 1 1 calc R U . . .
H28B H 0.474031 1.086948 0.338033 0.087 Uiso 1 1 calc R U . . .
H28C H 0.409780 1.166505 0.255354 0.087 Uiso 1 1 calc R U . . .
C43 C 0.7023(2) 0.86141(18) 0.41929(14) 0.0611(5) Uani 1 1 d . . . . .
H43A H 0.782711 0.846971 0.447089 0.092 Uiso 1 1 calc R U . . .
H43B H 0.625828 0.927178 0.449965 0.092 Uiso 1 1 calc R U . . .
H43C H 0.705244 0.887731 0.360859 0.092 Uiso 1 1 calc R U . . .
C20 C 0.7212(4) 0.3530(4) 0.5681(3) 0.0509(10) Uani 0.715(4) 1 d D U P A 1
H20A H 0.741976 0.420116 0.552226 0.076 Uiso 0.715(4) 1 calc R U P A 1
H20B H 0.771939 0.308492 0.617087 0.076 Uiso 0.715(4) 1 calc R U P A 1
H20C H 0.627090 0.389104 0.582633 0.076 Uiso 0.715(4) 1 calc R U P A 1
C44 C 0.6842(3) 0.7042(2) 0.51084(13) 0.0717(7) Uani 1 1 d . . . . .
H44A H 0.669775 0.630716 0.512075 0.108 Uiso 1 1 calc R U . . .
H44B H 0.611305 0.774025 0.541285 0.108 Uiso 1 1 calc R U . . .
H44C H 0.766801 0.683951 0.537989 0.108 Uiso 1 1 calc R U . . .
C19 C 0.9094(2) 0.2094(3) 0.47357(15) 0.0446(6) Uani 0.715(4) 1 d D U P A 1
H19A H 0.935791 0.149935 0.426045 0.067 Uiso 0.715(4) 1 calc R U P A 1
H19B H 0.959706 0.166701 0.523127 0.067 Uiso 0.715(4) 1 calc R U P A 1
H19C H 0.926899 0.278824 0.458212 0.067 Uiso 0.715(4) 1 calc R U P A 1
C18 C 0.7422(3) 0.1480(3) 0.51730(19) 0.0583(8) Uani 0.715(4) 1 d D U P A 1
H18A H 0.649799 0.172581 0.530895 0.087 Uiso 0.715(4) 1 calc R U P A 1
H18B H 0.795108 0.107091 0.566307 0.087 Uiso 0.715(4) 1 calc R U P A 1
H18C H 0.773115 0.089765 0.468942 0.087 Uiso 0.715(4) 1 calc R U P A 1
C18A C 0.6518(7) 0.2276(7) 0.5497(3) 0.0507(16) Uani 0.285(4) 1 d D U P A 2
H18D H 0.571713 0.304809 0.565197 0.076 Uiso 0.285(4) 1 calc R U P A 2
H18E H 0.693288 0.182604 0.601074 0.076 Uiso 0.285(4) 1 calc R U P A 2
H18F H 0.629443 0.174362 0.514703 0.076 Uiso 0.285(4) 1 calc R U P A 2
C19A C 0.8717(7) 0.1503(7) 0.4771(4) 0.073(3) Uani 0.285(4) 1 d D U P A 2
H19D H 0.849705 0.091544 0.448458 0.109 Uiso 0.285(4) 1 calc R U P A 2
H19E H 0.915057 0.113385 0.529924 0.109 Uiso 0.285(4) 1 calc R U P A 2
H19F H 0.930878 0.167832 0.440274 0.109 Uiso 0.285(4) 1 calc R U P A 2
C20A C 0.7639(10) 0.3538(9) 0.5596(6) 0.043(2) Uani 0.285(4) 1 d D U P A 2
H20D H 0.825438 0.382262 0.537597 0.065 Uiso 0.285(4) 1 calc R U P A 2
H20E H 0.794782 0.310564 0.613331 0.065 Uiso 0.285(4) 1 calc R U P A 2
H20F H 0.676723 0.426162 0.568826 0.065 Uiso 0.285(4) 1 calc R U 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
F1 B1 1.3474(15) . ?
O1 C1 1.3921(14) . ?
O1 C7 1.3908(14) . ?
N1 C2 1.4215(14) . ?
N1 C21 1.4568(14) . ?
N1 B1 1.4275(17) . ?
N2 C8 1.4237(14) . ?
N2 C33 1.4571(15) . ?
N2 B1 1.4333(17) . ?
C1 C2 1.3891(16) . ?
C1 C6 1.3803(16) . ?
C7 C8 1.3923(16) . ?
C7 C12 1.3775(17) . ?
C2 C3 1.3928(17) . ?
C8 C9 1.3996(17) . ?
C21 C26 1.3998(17) . ?
C21 C22 1.4053(17) . ?
C6 H6 0.9500 . ?
C6 C5 1.3887(18) . ?
C4 C3 1.3939(17) . ?
C4 C5 1.3876(18) . ?
C4 C13 1.5312(17) . ?
C3 H3 0.9500 . ?
C26 C25 1.3943(18) . ?
C26 C27 1.5247(18) . ?
C5 H5 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.3896(17) . ?
C22 C30 1.5189(17) . ?
C22 C23 1.3912(18) . ?
C33 C38 1.4005(19) . ?
C33 C34 1.4060(18) . ?
C30 H30 1.0000 . ?
C30 C31 1.5269(19) . ?
C30 C32 1.5279(19) . ?
C12 H12 0.9500 . ?
C12 C11 1.3897(18) . ?
C38 C39 1.5235(19) . ?
C38 C37 1.3923(18) . ?
C10 C11 1.3931(18) . ?
C10 C17 1.5364(18) . ?
C11 H11 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.384(2) . ?
C34 C35 1.397(2) . ?
C34 C42 1.519(2) . ?
C13 C15 1.5279(18) . ?
C13 C14 1.537(2) . ?
C13 C16 1.536(2) . ?
C25 H25 0.9500 . ?
C25 C24 1.387(2) . ?
C27 H27 1.0000 . ?
C27 C29 1.526(2) . ?
C27 C28 1.525(2) . ?
C39 H39 1.0000 . ?
C39 C40 1.524(2) . ?
C39 C41 1.525(2) . ?
C37 H37 0.9500 . ?
C37 C36 1.384(2) . ?
C24 H24 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.380(2) . ?
C36 H36 0.9500 . ?
C42 H42 1.0000 . ?
C42 C43 1.515(2) . ?
C42 C44 1.526(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 C20 1.498(3) . ?
C17 C19 1.603(3) . ?
C17 C18 1.509(2) . ?
C17 C18A 1.665(5) . ?
C17 C19A 1.411(5) . ?
C17 C20A 1.539(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?

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
C7 O1 C1 113.59(9) . . ?
C2 N1 C21 111.05(9) . . ?
C2 N1 B1 130.86(10) . . ?
B1 N1 C21 117.02(10) . . ?
C8 N2 C33 110.96(9) . . ?
C8 N2 B1 131.93(10) . . ?
B1 N2 C33 115.76(10) . . ?
C2 C1 O1 118.83(10) . . ?
C6 C1 O1 120.24(10) . . ?
C6 C1 C2 120.71(11) . . ?
O1 C7 C8 119.27(10) . . ?
C12 C7 O1 119.82(10) . . ?
C12 C7 C8 120.80(11) . . ?
C1 C2 N1 121.43(11) . . ?
C1 C2 C3 117.87(10) . . ?
C3 C2 N1 120.24(10) . . ?
C7 C8 N2 121.82(10) . . ?
C7 C8 C9 117.70(11) . . ?
C9 C8 N2 120.17(10) . . ?
C26 C21 N1 120.16(11) . . ?
C26 C21 C22 121.98(11) . . ?
C22 C21 N1 117.79(10) . . ?
C1 C6 H6 119.8 . . ?
C1 C6 C5 120.42(11) . . ?
C5 C6 H6 119.8 . . ?
C3 C4 C13 119.35(11) . . ?
C5 C4 C3 117.96(11) . . ?
C5 C4 C13 122.65(11) . . ?
C2 C3 C4 122.48(11) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C21 C26 C27 122.76(11) . . ?
C25 C26 C21 117.47(12) . . ?
C25 C26 C27 119.75(12) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.46(11) . . ?
C4 C5 H5 119.8 . . ?
C8 C9 H9 118.6 . . ?
C10 C9 C8 122.76(11) . . ?
C10 C9 H9 118.6 . . ?
C21 C22 C30 122.24(11) . . ?
C23 C22 C21 118.21(12) . . ?
C23 C22 C30 119.54(12) . . ?
C38 C33 N2 117.95(11) . . ?
C38 C33 C34 121.94(12) . . ?
C34 C33 N2 120.03(12) . . ?
C22 C30 H30 107.5 . . ?
C22 C30 C31 111.36(11) . . ?
C22 C30 C32 112.05(11) . . ?
C31 C30 H30 107.5 . . ?
C31 C30 C32 110.70(12) . . ?
C32 C30 H30 107.5 . . ?
C7 C12 H12 119.8 . . ?
C7 C12 C11 120.33(11) . . ?
C11 C12 H12 119.8 . . ?
C33 C38 C39 122.28(11) . . ?
C37 C38 C33 117.77(13) . . ?
C37 C38 C39 119.95(13) . . ?
C9 C10 C11 117.56(12) . . ?
C9 C10 C17 119.53(12) . . ?
C11 C10 C17 122.85(12) . . ?
C12 C11 C10 120.84(12) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.87(13) . . ?
C24 C23 H23 119.6 . . ?
C33 C34 C42 122.62(12) . . ?
C35 C34 C33 117.76(14) . . ?
C35 C34 C42 119.61(13) . . ?
C4 C13 C14 108.64(11) . . ?
C4 C13 C16 109.49(12) . . ?
C15 C13 C4 112.00(11) . . ?
C15 C13 C14 107.71(12) . . ?
C15 C13 C16 109.08(12) . . ?
C16 C13 C14 109.90(13) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 C26 121.53(12) . . ?
C24 C25 H25 119.2 . . ?
C26 C27 H27 107.9 . . ?
C26 C27 C29 112.81(12) . . ?
C26 C27 C28 110.65(13) . . ?
C29 C27 H27 107.9 . . ?
C28 C27 H27 107.9 . . ?
C28 C27 C29 109.40(13) . . ?
C38 C39 H39 107.5 . . ?
C38 C39 C40 111.81(12) . . ?
C38 C39 C41 111.38(13) . . ?
C40 C39 H39 107.5 . . ?
C40 C39 C41 110.83(15) . . ?
C41 C39 H39 107.5 . . ?
C38 C37 H37 119.4 . . ?
C36 C37 C38 121.24(14) . . ?
C36 C37 H37 119.4 . . ?
C23 C24 C25 119.86(12) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 121.00(14) . . ?
C36 C35 H35 119.5 . . ?
C37 C36 H36 119.9 . . ?
C35 C36 C37 120.14(13) . . ?
C35 C36 H36 119.9 . . ?
C34 C42 H42 107.9 . . ?
C34 C42 C44 112.74(15) . . ?
C43 C42 C34 111.97(14) . . ?
C43 C42 H42 107.9 . . ?
C43 C42 C44 108.38(14) . . ?
C44 C42 H42 107.9 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C17 C19 106.96(13) . . ?
C10 C17 C18A 105.0(2) . . ?
C10 C17 C20A 112.7(5) . . ?
C20 C17 C10 111.4(2) . . ?
C20 C17 C19 107.1(2) . . ?
C20 C17 C18 113.3(2) . . ?
C18 C17 C10 113.39(14) . . ?
C18 C17 C19 104.10(18) . . ?
C19A C17 C10 113.2(3) . . ?
C19A C17 C18A 107.9(4) . . ?
C19A C17 C20A 117.2(5) . . ?
C20A C17 C18A 98.8(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
F1 B1 N1 112.54(11) . . ?
F1 B1 N2 112.26(11) . . ?
N1 B1 N2 134.98(11) . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C18A H18D 109.5 . . ?
C17 C18A H18E 109.5 . . ?
C17 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17 C19A H19D 109.5 . . ?
C17 C19A H19E 109.5 . . ?
C17 C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17 C20A H20D 109.5 . . ?
C17 C20A H20E 109.5 . . ?
C17 C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?

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 C1 C2 N1 0.37(16) . . . . ?
O1 C1 C2 C3 172.67(10) . . . . ?
O1 C1 C6 C5 -171.54(11) . . . . ?
O1 C7 C8 N2 -3.64(17) . . . . ?
O1 C7 C8 C9 -177.22(10) . . . . ?
O1 C7 C12 C11 176.79(11) . . . . ?
N1 C2 C3 C4 171.46(11) . . . . ?
N1 C21 C26 C25 -173.77(11) . . . . ?
N1 C21 C26 C27 7.63(18) . . . . ?
N1 C21 C22 C30 -6.06(17) . . . . ?
N1 C21 C22 C23 174.65(11) . . . . ?
N2 C8 C9 C10 -173.08(12) . . . . ?
N2 C33 C38 C39 8.09(17) . . . . ?
N2 C33 C38 C37 -172.59(11) . . . . ?
N2 C33 C34 C35 172.41(11) . . . . ?
N2 C33 C34 C42 -8.35(19) . . . . ?
C1 O1 C7 C8 -93.67(13) . . . . ?
C1 O1 C7 C12 89.97(13) . . . . ?
C1 C2 C3 C4 -0.93(18) . . . . ?
C1 C6 C5 C4 -1.14(19) . . . . ?
C7 O1 C1 C2 99.07(12) . . . . ?
C7 O1 C1 C6 -86.33(13) . . . . ?
C7 C8 C9 C10 0.62(19) . . . . ?
C7 C12 C11 C10 0.2(2) . . . . ?
C2 N1 C21 C26 106.29(12) . . . . ?
C2 N1 C21 C22 -70.61(13) . . . . ?
C2 N1 B1 F1 170.67(11) . . . . ?
C2 N1 B1 N2 -15.3(2) . . . . ?
C2 C1 C6 C5 2.96(18) . . . . ?
C8 N2 C33 C38 75.21(13) . . . . ?
C8 N2 C33 C34 -101.47(13) . . . . ?
C8 N2 B1 F1 -164.66(11) . . . . ?
C8 N2 B1 N1 21.3(2) . . . . ?
C8 C7 C12 C11 0.5(2) . . . . ?
C8 C9 C10 C11 0.1(2) . . . . ?
C8 C9 C10 C17 177.38(13) . . . . ?
C21 N1 C2 C1 134.92(11) . . . . ?
C21 N1 C2 C3 -37.19(14) . . . . ?
C21 N1 B1 F1 3.67(15) . . . . ?
C21 N1 B1 N2 177.74(13) . . . . ?
C21 C26 C25 C24 -1.4(2) . . . . ?
C21 C26 C27 C29 -111.67(14) . . . . ?
C21 C26 C27 C28 125.41(15) . . . . ?
C21 C22 C30 C31 -116.65(14) . . . . ?
C21 C22 C30 C32 118.75(13) . . . . ?
C21 C22 C23 C24 -0.28(19) . . . . ?
C6 C1 C2 N1 -174.20(11) . . . . ?
C6 C1 C2 C3 -1.91(17) . . . . ?
C3 C4 C5 C6 -1.60(18) . . . . ?
C3 C4 C13 C15 178.03(12) . . . . ?
C3 C4 C13 C14 59.18(16) . . . . ?
C3 C4 C13 C16 -60.84(16) . . . . ?
C26 C21 C22 C30 177.09(11) . . . . ?
C26 C21 C22 C23 -2.20(18) . . . . ?
C26 C25 C24 C23 -1.0(2) . . . . ?
C5 C4 C3 C2 2.67(18) . . . . ?
C5 C4 C13 C15 0.66(18) . . . . ?
C5 C4 C13 C14 -118.19(14) . . . . ?
C5 C4 C13 C16 121.79(14) . . . . ?
C9 C10 C11 C12 -0.5(2) . . . . ?
C9 C10 C17 C20 51.6(2) . . . . ?
C9 C10 C17 C19 -65.04(19) . . . . ?
C9 C10 C17 C18 -179.20(19) . . . . ?
C9 C10 C17 C18A 137.3(3) . . . . ?
C9 C10 C17 C19A -105.1(5) . . . . ?
C9 C10 C17 C20A 30.8(4) . . . . ?
C22 C21 C26 C25 3.00(18) . . . . ?
C22 C21 C26 C27 -175.60(12) . . . . ?
C22 C23 C24 C25 1.8(2) . . . . ?
C33 N2 C8 C7 -138.90(12) . . . . ?
C33 N2 C8 C9 34.53(15) . . . . ?
C33 N2 B1 F1 0.68(15) . . . . ?
C33 N2 B1 N1 -173.40(13) . . . . ?
C33 C38 C39 C40 -115.51(15) . . . . ?
C33 C38 C39 C41 119.88(15) . . . . ?
C33 C38 C37 C36 -0.9(2) . . . . ?
C33 C34 C35 C36 1.1(2) . . . . ?
C33 C34 C42 C43 -123.24(16) . . . . ?
C33 C34 C42 C44 114.23(17) . . . . ?
C30 C22 C23 C24 -179.59(12) . . . . ?
C12 C7 C8 N2 172.68(11) . . . . ?
C12 C7 C8 C9 -0.90(18) . . . . ?
C38 C33 C34 C35 -4.13(19) . . . . ?
C38 C33 C34 C42 175.11(12) . . . . ?
C38 C37 C36 C35 -2.0(2) . . . . ?
C11 C10 C17 C20 -131.2(2) . . . . ?
C11 C10 C17 C19 112.11(17) . . . . ?
C11 C10 C17 C18 -2.1(3) . . . . ?
C11 C10 C17 C18A -45.5(3) . . . . ?
C11 C10 C17 C19A 72.0(5) . . . . ?
C11 C10 C17 C20A -152.0(4) . . . . ?
C23 C22 C30 C31 62.63(16) . . . . ?
C23 C22 C30 C32 -61.97(16) . . . . ?
C34 C33 C38 C39 -175.29(12) . . . . ?
C34 C33 C38 C37 4.03(18) . . . . ?
C34 C35 C36 C37 1.8(2) . . . . ?
C13 C4 C3 C2 -174.83(11) . . . . ?
C13 C4 C5 C6 175.80(12) . . . . ?
C25 C26 C27 C29 69.76(17) . . . . ?
C25 C26 C27 C28 -53.17(18) . . . . ?
C27 C26 C25 C24 177.25(13) . . . . ?
C39 C38 C37 C36 178.40(13) . . . . ?
C37 C38 C39 C40 65.19(17) . . . . ?
C37 C38 C39 C41 -59.42(18) . . . . ?
C35 C34 C42 C43 55.99(19) . . . . ?
C35 C34 C42 C44 -66.54(19) . . . . ?
C42 C34 C35 C36 -178.13(13) . . . . ?
C17 C10 C11 C12 -177.72(13) . . . . ?
B1 N1 C2 C1 -32.68(18) . . . . ?
B1 N1 C2 C3 155.21(12) . . . . ?
B1 N1 C21 C26 -84.21(14) . . . . ?
B1 N1 C21 C22 98.88(13) . . . . ?
B1 N2 C8 C7 27.0(2) . . . . ?
B1 N2 C8 C9 -159.61(13) . . . . ?
B1 N2 C33 C38 -93.15(13) . . . . ?
B1 N2 C33 C34 90.17(14) . . . . ?

_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
;
