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

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

data_1-F
_database_code_depnum_ccdc_archive 'CCDC 2277691'
loop_
_audit_author_name
_audit_author_address
'Jamie Hicks'
;Australian National University
Australia
;
_audit_update_record             
;
2023-06-29 deposited with the CCDC.	2023-07-14 downloaded from the CCDC.
;
_audit_creation_date             2023-06-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H49 B F2 N2'
_chemical_formula_sum            'C42 H49 B F2 N2'
_chemical_formula_weight         630.64
_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'

_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                   21.4180(3)
_cell_length_b                   17.0027(2)
_cell_length_c                   22.8135(4)
_cell_angle_alpha                90
_cell_angle_beta                 116.951(2)
_cell_angle_gamma                90
_cell_volume                     7405.6(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10485
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.3140
_cell_measurement_theta_min      4.6020
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.828
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93023
_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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25731
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.832
_diffrn_reflns_theta_min         4.628
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.994
_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     19.00 106.00   1.00    2.50    --   36.95  38.00  30.00   87
  2  ω     28.00  88.00   1.00    2.50    --   36.95-125.00 -30.00   60
  3  ω     33.00  78.00   1.00    2.50    --   36.95-125.00  90.00   45
  4  ω    -34.00  65.00   1.00    2.50    --   36.95 -19.00-150.00   99
  5  ω     41.00 136.00   1.00   10.00    --  111.00 -25.00  30.00   95
  6  ω     42.00 109.00   1.00   10.00    --  111.00-111.00 -60.00   67
  7  ω     44.00 131.00   1.00   10.00    --  111.00 -64.00  90.00   87
  8  ω     41.00 130.00   1.00   10.00    --  111.00 -25.00 -60.00   89
  9  ω     46.00  94.00   1.00   10.00    --  111.00 -92.00-120.00   48
 10  ω     45.00 114.00   1.00   10.00    --  111.00 -64.00   0.00   69
;
_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                11608
_reflns_number_total             14538
_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         0.276
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     869
_refine_ls_number_reflns         14538
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      1.025
_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)+(0.0595P)²+2.2295P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1250
_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:
 C31(H31), C73(H73), C19(H19), C28(H28), C61(H61), C16(H16), C58(H58), C70(H70)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C3(H3), C2(H2), C12(H12), C38(H38), C36(H36), C7(H7), C45(H45),
 C24(H24), C50(H50), C13(H13), C80(H80), C49(H49), C78(H78), C54(H54), C14(H14),
  C44(H44), C25(H25), C26(H26), C68(H68), C66(H66), C55(H55), C67(H67), C56(H56)
2.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C62(H62A,H62B,H62C), C32(H32A,H32B,
 H32C), C84(H84A,H84B,H84C), C74(H74A,H74B,H74C), C21(H21A,H21B,H21C), C82(H82A,
 H82B,H82C), C41(H41A,H41B,H41C), C20(H20A,H20B,H20C), C18(H18A,H18B,H18C),
 C75(H75A,H75B,H75C), C17(H17A,H17B,H17C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C63(H63A,H63B,H63C), C33(H33A,H33B,H33C), C72(H72A,H72B,H72C), C71(H71A,
 H71B,H71C), C83(H83A,H83B,H83C), C60(H60A,H60B,H60C), C59(H59A,H59B,H59C)
;
_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
F2 F 0.71309(5) 0.97989(5) 0.26526(5) 0.0297(2) Uani 1 1 d . . . . .
F1 F 0.78044(5) 0.89508(6) 0.24134(4) 0.0319(2) Uani 1 1 d . . . . .
F3 F 0.29604(6) 0.46799(5) 0.27352(5) 0.0322(2) Uani 1 1 d . . . . .
F4 F 0.20425(5) 0.38245(7) 0.23456(5) 0.0346(2) Uani 1 1 d . . . . .
N1 N 0.66053(6) 0.85900(7) 0.21106(6) 0.0179(2) Uani 1 1 d . . . . .
N2 N 0.75168(6) 0.86067(7) 0.32844(6) 0.0184(2) Uani 1 1 d . . . . .
N3 N 0.30442(7) 0.35213(7) 0.21741(6) 0.0211(3) Uani 1 1 d . . . . .
N4 N 0.31101(7) 0.34424(7) 0.32939(6) 0.0221(3) Uani 1 1 d . . . . .
C5 C 0.65707(7) 0.76482(8) 0.29009(7) 0.0184(3) Uani 1 1 d . . . . .
C34 C 0.62295(7) 0.69537(8) 0.30367(7) 0.0180(3) Uani 1 1 d . . . . .
C4 C 0.62870(7) 0.79607(8) 0.22646(7) 0.0188(3) Uani 1 1 d . . . . .
C76 C 0.42754(8) 0.18762(8) 0.31107(7) 0.0197(3) Uani 1 1 d . . . . .
C1 C 0.62188(7) 0.87638(8) 0.14672(7) 0.0186(3) Uani 1 1 d . . . . .
C47 C 0.37662(8) 0.25313(8) 0.29655(7) 0.0204(3) Uani 1 1 d . . . . .
C9 C 0.80827(8) 0.87833(8) 0.38559(7) 0.0202(3) Uani 1 1 d . . . . .
C10 C 0.64114(7) 0.94080(8) 0.11379(7) 0.0191(3) Uani 1 1 d . . . . .
C6 C 0.71732(8) 0.79723(8) 0.33996(7) 0.0197(3) Uani 1 1 d . . . . .
C22 C 0.85954(8) 0.94099(8) 0.39275(7) 0.0203(3) Uani 1 1 d . . . . .
C39 C 0.57937(8) 0.70488(8) 0.33388(7) 0.0218(3) Uani 1 1 d . . . . .
C43 C 0.29048(8) 0.37450(9) 0.15593(7) 0.0233(3) Uani 1 1 d . . . . .
C77 C 0.49736(8) 0.20543(9) 0.32795(8) 0.0244(3) Uani 1 1 d . . . . .
C23 C 0.84767(8) 1.01894(9) 0.40635(7) 0.0228(3) Uani 1 1 d . . . . .
C48 C 0.35720(8) 0.28108(9) 0.34335(8) 0.0231(3) Uani 1 1 d . . . . .
C11 C 0.68652(8) 0.92462(9) 0.08611(7) 0.0212(3) Uani 1 1 d . . . . .
C51 C 0.30419(9) 0.36067(9) 0.38423(8) 0.0253(3) Uani 1 1 d . . . . .
C8 C 0.81100(9) 0.82654(9) 0.43523(8) 0.0268(3) Uani 1 1 d . . . . .
H8 H 0.845322 0.826582 0.479986 0.032 Uiso 1 1 calc R U . . .
C46 C 0.35026(8) 0.28830(9) 0.23470(7) 0.0216(3) Uani 1 1 d . . . . .
C3 C 0.56832(8) 0.77461(9) 0.16871(7) 0.0235(3) Uani 1 1 d . . . . .
H3 H 0.536581 0.733471 0.164613 0.028 Uiso 1 1 calc R U . . .
C15 C 0.61385(9) 1.01676(9) 0.11082(7) 0.0247(3) Uani 1 1 d . . . . .
C35 C 0.63450(8) 0.62037(9) 0.28456(8) 0.0238(3) Uani 1 1 d . . . . .
C81 C 0.40510(9) 0.10898(9) 0.30334(8) 0.0268(3) Uani 1 1 d . . . . .
C52 C 0.24241(8) 0.43960(9) 0.11844(7) 0.0234(3) Uani 1 1 d . . . . .
C2 C 0.56410(8) 0.82457(9) 0.11940(8) 0.0247(3) Uani 1 1 d . . . . .
H2 H 0.528718 0.824216 0.075064 0.030 Uiso 1 1 calc R U . . .
C53 C 0.26867(9) 0.51644(9) 0.12314(8) 0.0255(3) Uani 1 1 d . . . . .
C64 C 0.25899(9) 0.42635(9) 0.38571(7) 0.0256(3) Uani 1 1 d . . . . .
C27 C 0.92124(8) 0.92013(9) 0.38942(8) 0.0251(3) Uani 1 1 d . . . . .
C12 C 0.70444(9) 0.98586(10) 0.05605(8) 0.0290(3) Uani 1 1 d . . . . .
H12 H 0.734892 0.975868 0.036930 0.035 Uiso 1 1 calc R U . . .
C38 C 0.54462(9) 0.63914(10) 0.34134(8) 0.0282(3) Uani 1 1 d . . . . .
H38 H 0.514628 0.645202 0.361507 0.034 Uiso 1 1 calc R U . . .
C65 C 0.18763(9) 0.41217(10) 0.36634(8) 0.0272(3) Uani 1 1 d . . . . .
C36 C 0.59877(10) 0.55667(9) 0.29301(8) 0.0306(4) Uani 1 1 d . . . . .
H36 H 0.606051 0.505854 0.279900 0.037 Uiso 1 1 calc R U . . .
C7 C 0.75479(8) 0.77599(9) 0.40685(7) 0.0249(3) Uani 1 1 d . . . . .
H7 H 0.743398 0.734604 0.428305 0.030 Uiso 1 1 calc R U . . .
C45 C 0.36432(9) 0.27135(9) 0.18123(8) 0.0267(3) Uani 1 1 d . . . . .
H45 H 0.393655 0.230636 0.179211 0.032 Uiso 1 1 calc R U . . .
C31 C 0.78086(9) 1.04216(10) 0.40923(8) 0.0287(3) Uani 1 1 d . . . . .
H31 H 0.745963 0.999022 0.388473 0.034 Uiso 1 1 calc R U . . .
C73 C 0.15674(9) 0.33025(10) 0.34853(8) 0.0295(3) Uani 1 1 d . . . . .
H73 H 0.190312 0.297278 0.339839 0.035 Uiso 1 1 calc R U . . .
C24 C 0.89994(9) 1.07444(9) 0.41872(8) 0.0300(3) Uani 1 1 d . . . . .
H24 H 0.893145 1.127156 0.428405 0.036 Uiso 1 1 calc R U . . .
C50 C 0.34582(10) 0.30801(11) 0.43445(8) 0.0332(4) Uani 1 1 d . . . . .
H50 H 0.350313 0.306703 0.477823 0.040 Uiso 1 1 calc R U . . .
C13 C 0.67865(10) 1.06084(10) 0.05361(9) 0.0330(4) Uani 1 1 d . . . . .
H13 H 0.691959 1.102083 0.033481 0.040 Uiso 1 1 calc R U . . .
C19 C 0.71319(8) 0.84202(9) 0.08572(8) 0.0247(3) Uani 1 1 d . . . . .
H19 H 0.705507 0.810220 0.118761 0.030 Uiso 1 1 calc R U . . .
C28 C 0.93440(8) 0.83719(9) 0.37263(9) 0.0288(3) Uani 1 1 d . . . . .
H28 H 0.890411 0.806236 0.359769 0.035 Uiso 1 1 calc R U . . .
C80 C 0.45385(10) 0.04999(9) 0.31253(9) 0.0341(4) Uani 1 1 d . . . . .
H80 H 0.439200 -0.003360 0.307990 0.041 Uiso 1 1 calc R U . . .
C69 C 0.28802(10) 0.50209(10) 0.40450(8) 0.0299(4) Uani 1 1 d . . . . .
C49 C 0.37900(9) 0.25852(10) 0.40926(8) 0.0293(3) Uani 1 1 d . . . . .
H49 H 0.410521 0.217158 0.432045 0.035 Uiso 1 1 calc R U . . .
C61 C 0.34298(9) 0.53789(10) 0.17278(9) 0.0303(3) Uani 1 1 d . . . . .
H61 H 0.361384 0.493923 0.205323 0.036 Uiso 1 1 calc R U . . .
C37 C 0.55275(9) 0.56521(9) 0.32007(8) 0.0300(4) Uani 1 1 d . . . . .
C78 C 0.54379(9) 0.14461(10) 0.33577(9) 0.0316(4) Uani 1 1 d . . . . .
H78 H 0.591078 0.156808 0.346669 0.038 Uiso 1 1 calc R U . . .
C54 C 0.22462(10) 0.57343(10) 0.08060(9) 0.0326(4) Uani 1 1 d . . . . .
H54 H 0.241510 0.625513 0.082545 0.039 Uiso 1 1 calc R U . . .
C57 C 0.17276(9) 0.42094(10) 0.07432(8) 0.0296(3) Uani 1 1 d . . . . .
C14 C 0.63350(10) 1.07601(9) 0.08039(8) 0.0309(4) Uani 1 1 d . . . . .
H14 H 0.615598 1.127669 0.077999 0.037 Uiso 1 1 calc R U . . .
C44 C 0.32739(9) 0.32508(10) 0.13259(8) 0.0292(3) Uani 1 1 d . . . . .
H44 H 0.326833 0.328347 0.090781 0.035 Uiso 1 1 calc R U . . .
C25 C 0.96159(9) 1.05394(10) 0.41713(10) 0.0359(4) Uani 1 1 d . . . . .
H25 H 0.996986 1.092407 0.426290 0.043 Uiso 1 1 calc R U . . .
C26 C 0.97203(9) 0.97783(10) 0.40229(10) 0.0335(4) Uani 1 1 d . . . . .
H26 H 1.014404 0.964638 0.400844 0.040 Uiso 1 1 calc R U . . .
C40 C 0.56932(10) 0.78389(10) 0.35810(9) 0.0326(4) Uani 1 1 d . . . . .
H40A H 0.612553 0.799286 0.396609 0.049 Uiso 1 1 calc R U . . .
H40B H 0.530977 0.780769 0.370255 0.049 Uiso 1 1 calc R U . . .
H40C H 0.557874 0.823066 0.323215 0.049 Uiso 1 1 calc R U . . .
C68 C 0.24367(11) 0.56311(10) 0.40260(9) 0.0353(4) Uani 1 1 d . . . . .
H68 H 0.262131 0.614601 0.415223 0.042 Uiso 1 1 calc R U . . .
C16 C 0.56169(10) 1.03453(10) 0.13693(9) 0.0328(4) Uani 1 1 d . . . . .
H16 H 0.559258 0.987570 0.162206 0.039 Uiso 1 1 calc R U . . .
C66 C 0.14551(10) 0.47508(10) 0.36510(9) 0.0338(4) Uani 1 1 d . . . . .
H66 H 0.097167 0.466579 0.352064 0.041 Uiso 1 1 calc R U . . .
C79 C 0.52281(10) 0.06645(10) 0.32805(9) 0.0341(4) Uani 1 1 d . . . . .
C55 C 0.15666(10) 0.55532(11) 0.03559(9) 0.0388(4) Uani 1 1 d . . . . .
H55 H 0.127666 0.594693 0.006396 0.047 Uiso 1 1 calc R U . . .
C67 C 0.17321(10) 0.54986(11) 0.38261(10) 0.0366(4) Uani 1 1 d . . . . .
H67 H 0.143649 0.592373 0.380906 0.044 Uiso 1 1 calc R U . . .
C42 C 0.68556(11) 0.60750(11) 0.25708(10) 0.0382(4) Uani 1 1 d . . . . .
H42A H 0.675108 0.644012 0.220560 0.057 Uiso 1 1 calc R U . . .
H42B H 0.681571 0.553286 0.241184 0.057 Uiso 1 1 calc R U . . .
H42C H 0.733304 0.616816 0.291563 0.057 Uiso 1 1 calc R U . . .
C62 C 0.34536(10) 0.61282(11) 0.21082(10) 0.0370(4) Uani 1 1 d . . . . .
H62A H 0.328394 0.657315 0.180276 0.055 Uiso 1 1 calc R U . . .
H62B H 0.393670 0.622892 0.243808 0.055 Uiso 1 1 calc R U . . .
H62C H 0.315542 0.606276 0.232758 0.055 Uiso 1 1 calc R U . . .
C32 C 0.74931(10) 1.11791(10) 0.37129(10) 0.0383(4) Uani 1 1 d . . . . .
H32A H 0.783002 1.160987 0.390076 0.057 Uiso 1 1 calc R U . . .
H32B H 0.706308 1.130624 0.374450 0.057 Uiso 1 1 calc R U . . .
H32C H 0.738389 1.110718 0.325014 0.057 Uiso 1 1 calc R U . . .
C58 C 0.14361(10) 0.33845(11) 0.07022(9) 0.0378(4) Uani 1 1 d . . . . .
H58 H 0.178405 0.308232 0.108824 0.045 Uiso 1 1 calc R U . . .
C84 C 0.52261(9) 0.28935(9) 0.33829(10) 0.0361(4) Uani 1 1 d . . . . .
H84A H 0.502649 0.316908 0.295965 0.054 Uiso 1 1 calc R U . . .
H84B H 0.573836 0.290176 0.357478 0.054 Uiso 1 1 calc R U . . .
H84C H 0.507759 0.315579 0.368151 0.054 Uiso 1 1 calc R U . . .
C56 C 0.13069(10) 0.48024(11) 0.03284(9) 0.0377(4) Uani 1 1 d . . . . .
H56 H 0.083611 0.468825 0.002337 0.045 Uiso 1 1 calc R U . . .
C74 C 0.08652(10) 0.32817(12) 0.28698(10) 0.0399(4) Uani 1 1 d . . . . .
H74A H 0.051420 0.356329 0.295321 0.060 Uiso 1 1 calc R U . . .
H74B H 0.071743 0.273421 0.275446 0.060 Uiso 1 1 calc R U . . .
H74C H 0.091230 0.353416 0.250566 0.060 Uiso 1 1 calc R U . . .
C70 C 0.36561(10) 0.51733(12) 0.42802(10) 0.0377(4) Uani 1 1 d . . . . .
H70 H 0.385312 0.471640 0.414277 0.045 Uiso 1 1 calc R U . . .
B1 B 0.72840(8) 0.90193(10) 0.26070(8) 0.0194(3) Uani 1 1 d . . . . .
B2 B 0.27620(9) 0.38974(10) 0.26275(8) 0.0233(3) Uani 1 1 d . . . . .
C21 C 0.79111(10) 0.83949(12) 0.10461(11) 0.0429(5) Uani 1 1 d . . . . .
H21A H 0.799643 0.866936 0.071144 0.064 Uiso 1 1 calc R U . . .
H21B H 0.806305 0.784639 0.107560 0.064 Uiso 1 1 calc R U . . .
H21C H 0.817515 0.865276 0.147273 0.064 Uiso 1 1 calc R U . . .
C82 C 0.33024(10) 0.08792(12) 0.28415(11) 0.0428(5) Uani 1 1 d . . . . .
H82A H 0.317995 0.105179 0.318621 0.064 Uiso 1 1 calc R U . . .
H82B H 0.324287 0.030806 0.278629 0.064 Uiso 1 1 calc R U . . .
H82C H 0.299571 0.114011 0.242666 0.064 Uiso 1 1 calc R U . . .
C41 C 0.51266(12) 0.49475(11) 0.32550(11) 0.0474(5) Uani 1 1 d . . . . .
H41A H 0.545338 0.457346 0.357306 0.071 Uiso 1 1 calc R U . . .
H41B H 0.488205 0.469281 0.282443 0.071 Uiso 1 1 calc R U . . .
H41C H 0.478429 0.511923 0.340282 0.071 Uiso 1 1 calc R U . . .
C20 C 0.67107(11) 0.80419(11) 0.01858(9) 0.0414(4) Uani 1 1 d . . . . .
H20A H 0.621481 0.802490 0.008494 0.062 Uiso 1 1 calc R U . . .
H20B H 0.688102 0.750579 0.019077 0.062 Uiso 1 1 calc R U . . .
H20C H 0.676539 0.835179 -0.015027 0.062 Uiso 1 1 calc R U . . .
C18 C 0.48891(10) 1.04730(13) 0.07949(11) 0.0442(5) Uani 1 1 d . . . . .
H18A H 0.490916 1.090163 0.051676 0.066 Uiso 1 1 calc R U . . .
H18B H 0.455774 1.060965 0.096575 0.066 Uiso 1 1 calc R U . . .
H18C H 0.473443 0.998941 0.053444 0.066 Uiso 1 1 calc R U . . .
C75 C 0.14965(13) 0.29325(12) 0.40654(10) 0.0473(5) Uani 1 1 d . . . . .
H75A H 0.195772 0.291052 0.444949 0.071 Uiso 1 1 calc R U . . .
H75B H 0.130760 0.239892 0.394770 0.071 Uiso 1 1 calc R U . . .
H75C H 0.117892 0.325166 0.416967 0.071 Uiso 1 1 calc R U . . .
C17 C 0.58383(13) 1.10524(13) 0.18347(10) 0.0492(5) Uani 1 1 d . . . . .
H17A H 0.630274 1.095497 0.220018 0.074 Uiso 1 1 calc R U . . .
H17B H 0.549885 1.113146 0.200708 0.074 Uiso 1 1 calc R U . . .
H17C H 0.585501 1.152369 0.159491 0.074 Uiso 1 1 calc R U . . .
C29 C 0.99234(12) 0.79741(12) 0.43270(12) 0.0543(6) Uani 1 1 d . . . . .
H29A H 1.036238 0.826496 0.446291 0.081 Uiso 1 1 calc R U . . .
H29B H 0.998508 0.743262 0.421542 0.081 Uiso 1 1 calc R U . . .
H29C H 0.979443 0.796964 0.468786 0.081 Uiso 1 1 calc R U . . .
C30 C 0.95162(12) 0.83596(12) 0.31481(11) 0.0448(5) Uani 1 1 d . . . . .
H30A H 0.914911 0.863728 0.277437 0.067 Uiso 1 1 calc R U . . .
H30B H 0.954295 0.781366 0.302351 0.067 Uiso 1 1 calc R U . . .
H30C H 0.996736 0.861985 0.327421 0.067 Uiso 1 1 calc R U . . .
C63 C 0.39115(11) 0.54589(15) 0.14047(12) 0.0507(5) Uani 1 1 d . . . . .
H63A H 0.394060 0.495332 0.121224 0.076 Uiso 1 1 calc R U . . .
H63B H 0.437968 0.561606 0.173536 0.076 Uiso 1 1 calc R U . . .
H63C H 0.372434 0.585888 0.105833 0.076 Uiso 1 1 calc R U . . .
C33 C 0.79436(14) 1.04971(15) 0.48069(11) 0.0545(6) Uani 1 1 d . . . . .
H33A H 0.810598 0.999130 0.503077 0.082 Uiso 1 1 calc R U . . .
H33B H 0.750911 1.064952 0.482065 0.082 Uiso 1 1 calc R U . . .
H33C H 0.830228 1.089901 0.502814 0.082 Uiso 1 1 calc R U . . .
C72 C 0.37970(13) 0.59151(14) 0.39828(12) 0.0526(6) Uani 1 1 d . . . . .
H72A H 0.356363 0.587265 0.350217 0.079 Uiso 1 1 calc R U . . .
H72B H 0.430256 0.597524 0.413882 0.079 Uiso 1 1 calc R U . . .
H72C H 0.361516 0.637396 0.411623 0.079 Uiso 1 1 calc R U . . .
C71 C 0.40333(12) 0.52172(17) 0.50333(11) 0.0580(6) Uani 1 1 d . . . . .
H71A H 0.384172 0.565395 0.518171 0.087 Uiso 1 1 calc R U . . .
H71B H 0.453505 0.530255 0.518204 0.087 Uiso 1 1 calc R U . . .
H71C H 0.396430 0.472310 0.521748 0.087 Uiso 1 1 calc R U . . .
C83 C 0.57443(13) 0.00158(12) 0.33580(14) 0.0566(6) Uani 1 1 d . . . . .
H83A H 0.594936 -0.018582 0.380922 0.085 Uiso 1 1 calc R U . . .
H83B H 0.611653 0.022471 0.326481 0.085 Uiso 1 1 calc R U . . .
H83C H 0.550115 -0.041124 0.305004 0.085 Uiso 1 1 calc R U . . .
C60 C 0.13631(18) 0.29661(14) 0.00840(12) 0.0695(8) Uani 1 1 d . . . . .
H60A H 0.102408 0.324789 -0.030508 0.104 Uiso 1 1 calc R U . . .
H60B H 0.119965 0.242671 0.007935 0.104 Uiso 1 1 calc R U . . .
H60C H 0.181858 0.295451 0.007991 0.104 Uiso 1 1 calc R U . . .
C59 C 0.07478(13) 0.33885(17) 0.07493(16) 0.0683(7) Uani 1 1 d . . . . .
H59A H 0.081320 0.366556 0.114984 0.102 Uiso 1 1 calc R U . . .
H59B H 0.060092 0.284595 0.076391 0.102 Uiso 1 1 calc R U . . .
H59C H 0.038711 0.365649 0.036448 0.102 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
F2 B1 1.3807(19) . ?
F1 B1 1.3775(19) . ?
F3 B2 1.384(2) . ?
F4 B2 1.380(2) . ?
N1 C4 1.3965(17) . ?
N1 C1 1.3511(18) . ?
N1 B1 1.5608(19) . ?
N2 C9 1.3515(18) . ?
N2 C6 1.3963(18) . ?
N2 B1 1.5589(19) . ?
N3 C43 1.3496(19) . ?
N3 C46 1.3951(18) . ?
N3 B2 1.5525(19) . ?
N4 C48 1.3956(19) . ?
N4 C51 1.3530(19) . ?
N4 B2 1.561(2) . ?
C5 C34 1.4930(18) . ?
C5 C4 1.400(2) . ?
C5 C6 1.390(2) . ?
C34 C39 1.398(2) . ?
C34 C35 1.405(2) . ?
C4 C3 1.413(2) . ?
C76 C47 1.4873(19) . ?
C76 C77 1.398(2) . ?
C76 C81 1.405(2) . ?
C1 C10 1.4884(19) . ?
C1 C2 1.413(2) . ?
C47 C48 1.393(2) . ?
C47 C46 1.395(2) . ?
C9 C22 1.4850(19) . ?
C9 C8 1.415(2) . ?
C10 C11 1.406(2) . ?
C10 C15 1.407(2) . ?
C6 C7 1.412(2) . ?
C22 C23 1.410(2) . ?
C22 C27 1.403(2) . ?
C39 C38 1.395(2) . ?
C39 C40 1.505(2) . ?
C43 C52 1.489(2) . ?
C43 C44 1.413(2) . ?
C77 C78 1.389(2) . ?
C77 C84 1.506(2) . ?
C23 C31 1.514(2) . ?
C23 C24 1.392(2) . ?
C48 C49 1.411(2) . ?
C11 C12 1.393(2) . ?
C11 C19 1.518(2) . ?
C51 C64 1.488(2) . ?
C51 C50 1.408(2) . ?
C8 H8 0.9500 . ?
C8 C7 1.379(2) . ?
C46 C45 1.412(2) . ?
C3 H3 0.9500 . ?
C3 C2 1.380(2) . ?
C15 C14 1.392(2) . ?
C15 C16 1.516(2) . ?
C35 C36 1.389(2) . ?
C35 C42 1.503(2) . ?
C81 C80 1.393(2) . ?
C81 C82 1.502(2) . ?
C52 C53 1.407(2) . ?
C52 C57 1.406(2) . ?
C2 H2 0.9500 . ?
C53 C61 1.521(2) . ?
C53 C54 1.393(2) . ?
C64 C65 1.406(2) . ?
C64 C69 1.410(2) . ?
C27 C28 1.521(2) . ?
C27 C26 1.394(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(2) . ?
C38 H38 0.9500 . ?
C38 C37 1.387(2) . ?
C65 C73 1.516(2) . ?
C65 C66 1.391(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.388(3) . ?
C7 H7 0.9500 . ?
C45 H45 0.9500 . ?
C45 C44 1.377(2) . ?
C31 H31 1.0000 . ?
C31 C32 1.528(2) . ?
C31 C33 1.527(2) . ?
C73 H73 1.0000 . ?
C73 C74 1.523(3) . ?
C73 C75 1.534(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(3) . ?
C50 H50 0.9500 . ?
C50 C49 1.383(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(3) . ?
C19 H19 1.0000 . ?
C19 C21 1.524(2) . ?
C19 C20 1.524(2) . ?
C28 H28 1.0000 . ?
C28 C29 1.528(2) . ?
C28 C30 1.522(3) . ?
C80 H80 0.9500 . ?
C80 C79 1.383(3) . ?
C69 C68 1.394(2) . ?
C69 C70 1.519(3) . ?
C49 H49 0.9500 . ?
C61 H61 1.0000 . ?
C61 C62 1.529(2) . ?
C61 C63 1.522(2) . ?
C37 C41 1.511(2) . ?
C78 H78 0.9500 . ?
C78 C79 1.388(2) . ?
C54 H54 0.9500 . ?
C54 C55 1.383(3) . ?
C57 C58 1.521(2) . ?
C57 C56 1.397(2) . ?
C14 H14 0.9500 . ?
C44 H44 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.381(2) . ?
C26 H26 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C68 H68 0.9500 . ?
C68 C67 1.383(3) . ?
C16 H16 1.0000 . ?
C16 C18 1.531(3) . ?
C16 C17 1.530(3) . ?
C66 H66 0.9500 . ?
C66 C67 1.383(3) . ?
C79 C83 1.514(2) . ?
C55 H55 0.9500 . ?
C55 C56 1.383(3) . ?
C67 H67 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C58 H58 1.0000 . ?
C58 C60 1.523(3) . ?
C58 C59 1.526(3) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C56 H56 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C70 H70 1.0000 . ?
C70 C72 1.526(3) . ?
C70 C71 1.534(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 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
C4 N1 B1 125.17(12) . . ?
C1 N1 C4 108.19(12) . . ?
C1 N1 B1 126.63(12) . . ?
C9 N2 C6 107.98(12) . . ?
C9 N2 B1 126.90(12) . . ?
C6 N2 B1 125.11(12) . . ?
C43 N3 C46 107.99(12) . . ?
C43 N3 B2 127.35(13) . . ?
C46 N3 B2 124.66(12) . . ?
C48 N4 B2 125.43(12) . . ?
C51 N4 C48 108.07(13) . . ?
C51 N4 B2 126.45(13) . . ?
C4 C5 C34 119.48(13) . . ?
C6 C5 C34 120.25(13) . . ?
C6 C5 C4 120.26(13) . . ?
C39 C34 C5 120.64(13) . . ?
C39 C34 C35 120.55(13) . . ?
C35 C34 C5 118.81(13) . . ?
N1 C4 C5 121.32(13) . . ?
N1 C4 C3 107.95(12) . . ?
C5 C4 C3 130.73(13) . . ?
C77 C76 C47 118.94(13) . . ?
C77 C76 C81 120.21(14) . . ?
C81 C76 C47 120.69(14) . . ?
N1 C1 C10 122.39(13) . . ?
N1 C1 C2 109.02(12) . . ?
C2 C1 C10 128.59(13) . . ?
C48 C47 C76 121.89(13) . . ?
C48 C47 C46 120.29(13) . . ?
C46 C47 C76 117.78(13) . . ?
N2 C9 C22 124.10(13) . . ?
N2 C9 C8 109.12(13) . . ?
C8 C9 C22 126.76(13) . . ?
C11 C10 C1 119.27(13) . . ?
C11 C10 C15 121.00(13) . . ?
C15 C10 C1 119.73(13) . . ?
N2 C6 C7 108.13(12) . . ?
C5 C6 N2 121.67(13) . . ?
C5 C6 C7 130.19(13) . . ?
C23 C22 C9 120.02(14) . . ?
C27 C22 C9 118.71(13) . . ?
C27 C22 C23 121.18(14) . . ?
C34 C39 C40 121.52(13) . . ?
C38 C39 C34 118.67(14) . . ?
C38 C39 C40 119.81(14) . . ?
N3 C43 C52 125.17(13) . . ?
N3 C43 C44 109.04(13) . . ?
C44 C43 C52 125.77(14) . . ?
C76 C77 C84 120.78(14) . . ?
C78 C77 C76 119.22(14) . . ?
C78 C77 C84 119.99(15) . . ?
C22 C23 C31 121.52(14) . . ?
C24 C23 C22 118.23(15) . . ?
C24 C23 C31 120.24(14) . . ?
N4 C48 C49 108.09(13) . . ?
C47 C48 N4 120.96(13) . . ?
C47 C48 C49 130.88(14) . . ?
C10 C11 C19 121.51(13) . . ?
C12 C11 C10 118.41(14) . . ?
C12 C11 C19 120.03(14) . . ?
N4 C51 C64 121.32(14) . . ?
N4 C51 C50 109.10(14) . . ?
C50 C51 C64 129.58(14) . . ?
C9 C8 H8 126.2 . . ?
C7 C8 C9 107.56(13) . . ?
C7 C8 H8 126.2 . . ?
N3 C46 C45 108.23(13) . . ?
C47 C46 N3 121.99(13) . . ?
C47 C46 C45 129.74(14) . . ?
C4 C3 H3 126.4 . . ?
C2 C3 C4 107.17(13) . . ?
C2 C3 H3 126.4 . . ?
C10 C15 C16 121.88(14) . . ?
C14 C15 C10 118.39(15) . . ?
C14 C15 C16 119.67(14) . . ?
C34 C35 C42 121.67(14) . . ?
C36 C35 C34 118.63(14) . . ?
C36 C35 C42 119.68(15) . . ?
C76 C81 C82 121.53(15) . . ?
C80 C81 C76 118.42(15) . . ?
C80 C81 C82 120.03(15) . . ?
C53 C52 C43 119.86(14) . . ?
C57 C52 C43 118.44(14) . . ?
C57 C52 C53 121.44(14) . . ?
C1 C2 H2 126.2 . . ?
C3 C2 C1 107.67(13) . . ?
C3 C2 H2 126.2 . . ?
C52 C53 C61 121.76(14) . . ?
C54 C53 C52 118.14(16) . . ?
C54 C53 C61 120.10(15) . . ?
C65 C64 C51 119.33(15) . . ?
C65 C64 C69 121.27(15) . . ?
C69 C64 C51 119.37(15) . . ?
C22 C27 C28 122.31(14) . . ?
C26 C27 C22 118.35(15) . . ?
C26 C27 C28 119.34(15) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.05(15) . . ?
C13 C12 H12 119.5 . . ?
C39 C38 H38 119.2 . . ?
C37 C38 C39 121.66(15) . . ?
C37 C38 H38 119.2 . . ?
C64 C65 C73 121.46(14) . . ?
C66 C65 C64 118.49(15) . . ?
C66 C65 C73 120.04(16) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 C35 121.82(15) . . ?
C37 C36 H36 119.1 . . ?
C6 C7 H7 126.4 . . ?
C8 C7 C6 107.20(13) . . ?
C8 C7 H7 126.4 . . ?
C46 C45 H45 126.5 . . ?
C44 C45 C46 106.94(13) . . ?
C44 C45 H45 126.5 . . ?
C23 C31 H31 107.8 . . ?
C23 C31 C32 112.28(14) . . ?
C23 C31 C33 110.06(16) . . ?
C32 C31 H31 107.8 . . ?
C33 C31 H31 107.8 . . ?
C33 C31 C32 110.80(16) . . ?
C65 C73 H73 107.6 . . ?
C65 C73 C74 113.39(15) . . ?
C65 C73 C75 110.33(14) . . ?
C74 C73 H73 107.6 . . ?
C74 C73 C75 110.09(16) . . ?
C75 C73 H73 107.6 . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 120.93(15) . . ?
C25 C24 H24 119.5 . . ?
C51 C50 H50 126.2 . . ?
C49 C50 C51 107.69(14) . . ?
C49 C50 H50 126.2 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.12(15) . . ?
C14 C13 H13 119.9 . . ?
C11 C19 H19 107.8 . . ?
C11 C19 C21 113.04(14) . . ?
C11 C19 C20 110.10(13) . . ?
C21 C19 H19 107.8 . . ?
C21 C19 C20 110.24(15) . . ?
C20 C19 H19 107.8 . . ?
C27 C28 H28 107.7 . . ?
C27 C28 C29 110.64(15) . . ?
C27 C28 C30 112.10(14) . . ?
C29 C28 H28 107.7 . . ?
C30 C28 H28 107.7 . . ?
C30 C28 C29 110.72(17) . . ?
C81 C80 H80 118.9 . . ?
C79 C80 C81 122.24(15) . . ?
C79 C80 H80 118.9 . . ?
C64 C69 C70 121.63(15) . . ?
C68 C69 C64 118.03(16) . . ?
C68 C69 C70 120.32(16) . . ?
C48 C49 H49 126.5 . . ?
C50 C49 C48 107.05(14) . . ?
C50 C49 H49 126.5 . . ?
C53 C61 H61 107.5 . . ?
C53 C61 C62 112.13(14) . . ?
C53 C61 C63 111.77(15) . . ?
C62 C61 H61 107.5 . . ?
C63 C61 H61 107.5 . . ?
C63 C61 C62 110.17(16) . . ?
C38 C37 C36 118.54(14) . . ?
C38 C37 C41 121.59(17) . . ?
C36 C37 C41 119.88(17) . . ?
C77 C78 H78 119.2 . . ?
C79 C78 C77 121.65(16) . . ?
C79 C78 H78 119.2 . . ?
C53 C54 H54 119.5 . . ?
C55 C54 C53 120.99(16) . . ?
C55 C54 H54 119.5 . . ?
C52 C57 C58 121.65(15) . . ?
C56 C57 C52 118.12(16) . . ?
C56 C57 C58 120.21(16) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 C15 121.03(15) . . ?
C13 C14 H14 119.5 . . ?
C43 C44 H44 126.1 . . ?
C45 C44 C43 107.81(14) . . ?
C45 C44 H44 126.1 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.36(15) . . ?
C26 C25 H25 119.8 . . ?
C27 C26 H26 119.5 . . ?
C25 C26 C27 120.91(16) . . ?
C25 C26 H26 119.5 . . ?
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 . . ?
C69 C68 H68 119.5 . . ?
C67 C68 C69 121.02(16) . . ?
C67 C68 H68 119.5 . . ?
C15 C16 H16 107.9 . . ?
C15 C16 C18 109.75(14) . . ?
C15 C16 C17 112.18(16) . . ?
C18 C16 H16 107.9 . . ?
C17 C16 H16 107.9 . . ?
C17 C16 C18 110.95(15) . . ?
C65 C66 H66 119.6 . . ?
C67 C66 C65 120.77(17) . . ?
C67 C66 H66 119.6 . . ?
C80 C79 C78 118.23(15) . . ?
C80 C79 C83 121.41(17) . . ?
C78 C79 C83 120.36(18) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 C54 120.38(16) . . ?
C56 C55 H55 119.8 . . ?
C68 C67 C66 120.40(16) . . ?
C68 C67 H67 119.8 . . ?
C66 C67 H67 119.8 . . ?
C35 C42 H42A 109.5 . . ?
C35 C42 H42B 109.5 . . ?
C35 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
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 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C57 C58 H58 107.4 . . ?
C57 C58 C60 110.77(17) . . ?
C57 C58 C59 111.99(18) . . ?
C60 C58 H58 107.4 . . ?
C60 C58 C59 111.7(2) . . ?
C59 C58 H58 107.4 . . ?
C77 C84 H84A 109.5 . . ?
C77 C84 H84B 109.5 . . ?
C77 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C57 C56 H56 119.6 . . ?
C55 C56 C57 120.86(17) . . ?
C55 C56 H56 119.6 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C69 C70 H70 107.8 . . ?
C69 C70 C72 112.89(18) . . ?
C69 C70 C71 109.91(16) . . ?
C72 C70 H70 107.8 . . ?
C72 C70 C71 110.37(18) . . ?
C71 C70 H70 107.8 . . ?
F2 B1 N1 109.19(12) . . ?
F2 B1 N2 109.73(12) . . ?
F1 B1 F2 111.08(12) . . ?
F1 B1 N1 110.52(12) . . ?
F1 B1 N2 109.76(12) . . ?
N2 B1 N1 106.45(11) . . ?
F3 B2 N3 109.47(13) . . ?
F3 B2 N4 109.30(13) . . ?
F4 B2 F3 110.92(13) . . ?
F4 B2 N3 110.01(13) . . ?
F4 B2 N4 110.41(13) . . ?
N3 B2 N4 106.64(12) . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C79 C83 H83A 109.5 . . ?
C79 C83 H83B 109.5 . . ?
C79 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 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
N1 C4 C3 C2 -0.23(17) . . . . ?
N1 C1 C10 C11 88.07(18) . . . . ?
N1 C1 C10 C15 -91.89(18) . . . . ?
N1 C1 C2 C3 -0.14(18) . . . . ?
N2 C9 C22 C23 87.45(19) . . . . ?
N2 C9 C22 C27 -96.10(18) . . . . ?
N2 C9 C8 C7 0.54(19) . . . . ?
N2 C6 C7 C8 0.24(18) . . . . ?
N3 C43 C52 C53 90.3(2) . . . . ?
N3 C43 C52 C57 -95.53(19) . . . . ?
N3 C43 C44 C45 0.2(2) . . . . ?
N3 C46 C45 C44 0.36(19) . . . . ?
N4 C48 C49 C50 0.09(19) . . . . ?
N4 C51 C64 C65 88.2(2) . . . . ?
N4 C51 C64 C69 -89.8(2) . . . . ?
N4 C51 C50 C49 0.3(2) . . . . ?
C5 C34 C39 C38 175.45(14) . . . . ?
C5 C34 C39 C40 -4.4(2) . . . . ?
C5 C34 C35 C36 -175.48(14) . . . . ?
C5 C34 C35 C42 6.1(2) . . . . ?
C5 C4 C3 C2 179.90(15) . . . . ?
C5 C6 C7 C8 179.70(16) . . . . ?
C34 C5 C4 N1 -177.45(12) . . . . ?
C34 C5 C4 C3 2.4(2) . . . . ?
C34 C5 C6 N2 178.05(13) . . . . ?
C34 C5 C6 C7 -1.3(2) . . . . ?
C34 C39 C38 C37 0.5(2) . . . . ?
C34 C35 C36 C37 -0.5(2) . . . . ?
C4 N1 C1 C10 -179.83(13) . . . . ?
C4 N1 C1 C2 0.00(16) . . . . ?
C4 N1 B1 F2 -118.44(14) . . . . ?
C4 N1 B1 F1 119.09(14) . . . . ?
C4 N1 B1 N2 -0.05(19) . . . . ?
C4 C5 C34 C39 -101.06(17) . . . . ?
C4 C5 C34 C35 77.92(18) . . . . ?
C4 C5 C6 N2 -0.7(2) . . . . ?
C4 C5 C6 C7 179.91(15) . . . . ?
C4 C3 C2 C1 0.23(18) . . . . ?
C76 C47 C48 N4 177.98(13) . . . . ?
C76 C47 C48 C49 1.3(3) . . . . ?
C76 C47 C46 N3 -177.44(13) . . . . ?
C76 C47 C46 C45 0.1(2) . . . . ?
C76 C77 C78 C79 -0.8(3) . . . . ?
C76 C81 C80 C79 -0.9(3) . . . . ?
C1 N1 C4 C5 -179.97(13) . . . . ?
C1 N1 C4 C3 0.15(16) . . . . ?
C1 N1 B1 F2 60.45(18) . . . . ?
C1 N1 B1 F1 -62.02(19) . . . . ?
C1 N1 B1 N2 178.83(13) . . . . ?
C1 C10 C11 C12 -179.41(14) . . . . ?
C1 C10 C11 C19 3.4(2) . . . . ?
C1 C10 C15 C14 179.23(14) . . . . ?
C1 C10 C15 C16 -3.5(2) . . . . ?
C47 C76 C77 C78 -174.24(15) . . . . ?
C47 C76 C77 C84 6.3(2) . . . . ?
C47 C76 C81 C80 174.98(15) . . . . ?
C47 C76 C81 C82 -3.7(2) . . . . ?
C47 C48 C49 C50 177.11(17) . . . . ?
C47 C46 C45 C44 -177.45(16) . . . . ?
C9 N2 C6 C5 -179.42(14) . . . . ?
C9 N2 C6 C7 0.09(17) . . . . ?
C9 N2 B1 F2 -62.40(19) . . . . ?
C9 N2 B1 F1 59.93(19) . . . . ?
C9 N2 B1 N1 179.57(13) . . . . ?
C9 C22 C23 C31 -4.4(2) . . . . ?
C9 C22 C23 C24 174.14(14) . . . . ?
C9 C22 C27 C28 5.7(2) . . . . ?
C9 C22 C27 C26 -174.08(15) . . . . ?
C9 C8 C7 C6 -0.47(19) . . . . ?
C10 C1 C2 C3 179.67(14) . . . . ?
C10 C11 C12 C13 0.3(2) . . . . ?
C10 C11 C19 C21 -136.16(16) . . . . ?
C10 C11 C19 C20 100.05(18) . . . . ?
C10 C15 C14 C13 0.1(3) . . . . ?
C10 C15 C16 C18 -106.93(18) . . . . ?
C10 C15 C16 C17 129.24(17) . . . . ?
C6 N2 C9 C22 177.88(14) . . . . ?
C6 N2 C9 C8 -0.39(17) . . . . ?
C6 N2 B1 F2 118.71(15) . . . . ?
C6 N2 B1 F1 -118.96(15) . . . . ?
C6 N2 B1 N1 0.68(19) . . . . ?
C6 C5 C34 C39 80.19(19) . . . . ?
C6 C5 C34 C35 -100.83(17) . . . . ?
C6 C5 C4 N1 1.3(2) . . . . ?
C6 C5 C4 C3 -178.84(15) . . . . ?
C22 C9 C8 C7 -177.67(15) . . . . ?
C22 C23 C31 C32 -133.89(16) . . . . ?
C22 C23 C31 C33 102.18(18) . . . . ?
C22 C23 C24 C25 0.6(2) . . . . ?
C22 C27 C28 C29 -110.51(19) . . . . ?
C22 C27 C28 C30 125.37(17) . . . . ?
C22 C27 C26 C25 -0.8(3) . . . . ?
C39 C34 C35 C36 3.5(2) . . . . ?
C39 C34 C35 C42 -174.93(15) . . . . ?
C39 C38 C37 C36 2.4(3) . . . . ?
C39 C38 C37 C41 -177.30(16) . . . . ?
C43 N3 C46 C47 177.80(14) . . . . ?
C43 N3 C46 C45 -0.22(18) . . . . ?
C43 N3 B2 F3 -59.3(2) . . . . ?
C43 N3 B2 F4 62.9(2) . . . . ?
C43 N3 B2 N4 -177.41(14) . . . . ?
C43 C52 C53 C61 -8.6(2) . . . . ?
C43 C52 C53 C54 171.19(14) . . . . ?
C43 C52 C57 C58 7.4(2) . . . . ?
C43 C52 C57 C56 -171.39(15) . . . . ?
C77 C76 C47 C48 -98.75(18) . . . . ?
C77 C76 C47 C46 79.00(19) . . . . ?
C77 C76 C81 C80 -0.3(2) . . . . ?
C77 C76 C81 C82 -178.98(16) . . . . ?
C77 C78 C79 C80 -0.3(3) . . . . ?
C77 C78 C79 C83 178.98(19) . . . . ?
C23 C22 C27 C28 -177.94(14) . . . . ?
C23 C22 C27 C26 2.3(2) . . . . ?
C23 C24 C25 C26 0.9(3) . . . . ?
C48 N4 C51 C64 179.03(14) . . . . ?
C48 N4 C51 C50 -0.20(19) . . . . ?
C48 N4 B2 F3 -119.50(16) . . . . ?
C48 N4 B2 F4 118.24(16) . . . . ?
C48 N4 B2 N3 -1.2(2) . . . . ?
C48 C47 C46 N3 0.3(2) . . . . ?
C48 C47 C46 C45 177.90(16) . . . . ?
C11 C10 C15 C14 -0.7(2) . . . . ?
C11 C10 C15 C16 176.52(14) . . . . ?
C11 C12 C13 C14 -0.9(3) . . . . ?
C51 N4 C48 C47 -177.30(15) . . . . ?
C51 N4 C48 C49 0.07(18) . . . . ?
C51 N4 B2 F3 57.7(2) . . . . ?
C51 N4 B2 F4 -64.6(2) . . . . ?
C51 N4 B2 N3 175.92(14) . . . . ?
C51 C64 C65 C73 4.3(2) . . . . ?
C51 C64 C65 C66 -177.02(15) . . . . ?
C51 C64 C69 C68 177.20(15) . . . . ?
C51 C64 C69 C70 -4.4(2) . . . . ?
C51 C50 C49 C48 -0.2(2) . . . . ?
C8 C9 C22 C23 -94.6(2) . . . . ?
C8 C9 C22 C27 81.9(2) . . . . ?
C46 N3 C43 C52 178.58(15) . . . . ?
C46 N3 C43 C44 -0.01(18) . . . . ?
C46 N3 B2 F3 120.00(15) . . . . ?
C46 N3 B2 F4 -117.88(16) . . . . ?
C46 N3 B2 N4 1.9(2) . . . . ?
C46 C47 C48 N4 0.3(2) . . . . ?
C46 C47 C48 C49 -176.42(17) . . . . ?
C46 C45 C44 C43 -0.4(2) . . . . ?
C15 C10 C11 C12 0.5(2) . . . . ?
C15 C10 C11 C19 -176.64(14) . . . . ?
C35 C34 C39 C38 -3.5(2) . . . . ?
C35 C34 C39 C40 176.61(15) . . . . ?
C35 C36 C37 C38 -2.5(3) . . . . ?
C35 C36 C37 C41 177.29(17) . . . . ?
C81 C76 C47 C48 85.87(19) . . . . ?
C81 C76 C47 C46 -96.38(18) . . . . ?
C81 C76 C77 C78 1.2(2) . . . . ?
C81 C76 C77 C84 -178.25(16) . . . . ?
C81 C80 C79 C78 1.2(3) . . . . ?
C81 C80 C79 C83 -178.1(2) . . . . ?
C52 C43 C44 C45 -178.34(15) . . . . ?
C52 C53 C61 C62 -132.07(16) . . . . ?
C52 C53 C61 C63 103.64(19) . . . . ?
C52 C53 C54 C55 0.8(3) . . . . ?
C52 C57 C58 C60 -105.5(2) . . . . ?
C52 C57 C58 C59 129.0(2) . . . . ?
C52 C57 C56 C55 -0.6(3) . . . . ?
C2 C1 C10 C11 -91.73(19) . . . . ?
C2 C1 C10 C15 88.3(2) . . . . ?
C53 C52 C57 C58 -178.49(15) . . . . ?
C53 C52 C57 C56 2.7(2) . . . . ?
C53 C54 C55 C56 1.2(3) . . . . ?
C64 C51 C50 C49 -178.89(17) . . . . ?
C64 C65 C73 C74 -136.18(16) . . . . ?
C64 C65 C73 C75 99.81(19) . . . . ?
C64 C65 C66 C67 -0.1(3) . . . . ?
C64 C69 C68 C67 -0.3(3) . . . . ?
C64 C69 C70 C72 136.06(17) . . . . ?
C64 C69 C70 C71 -100.2(2) . . . . ?
C27 C22 C23 C31 179.26(14) . . . . ?
C27 C22 C23 C24 -2.2(2) . . . . ?
C12 C11 C19 C21 46.7(2) . . . . ?
C12 C11 C19 C20 -77.09(19) . . . . ?
C12 C13 C14 C15 0.7(3) . . . . ?
C65 C64 C69 C68 -0.8(2) . . . . ?
C65 C64 C69 C70 177.60(15) . . . . ?
C65 C66 C67 C68 -0.9(3) . . . . ?
C31 C23 C24 C25 179.15(16) . . . . ?
C73 C65 C66 C67 178.55(16) . . . . ?
C24 C23 C31 C32 47.6(2) . . . . ?
C24 C23 C31 C33 -76.3(2) . . . . ?
C24 C25 C26 C27 -0.7(3) . . . . ?
C50 C51 C64 C65 -92.7(2) . . . . ?
C50 C51 C64 C69 89.3(2) . . . . ?
C19 C11 C12 C13 177.51(15) . . . . ?
C28 C27 C26 C25 179.42(17) . . . . ?
C69 C64 C65 C73 -177.69(15) . . . . ?
C69 C64 C65 C66 0.9(2) . . . . ?
C69 C68 C67 C66 1.1(3) . . . . ?
C61 C53 C54 C55 -179.32(16) . . . . ?
C54 C53 C61 C62 48.1(2) . . . . ?
C54 C53 C61 C63 -76.2(2) . . . . ?
C54 C55 C56 C57 -1.3(3) . . . . ?
C57 C52 C53 C61 177.32(15) . . . . ?
C57 C52 C53 C54 -2.8(2) . . . . ?
C14 C15 C16 C18 70.3(2) . . . . ?
C14 C15 C16 C17 -53.6(2) . . . . ?
C44 C43 C52 C53 -91.4(2) . . . . ?
C44 C43 C52 C57 82.8(2) . . . . ?
C26 C27 C28 C29 69.2(2) . . . . ?
C26 C27 C28 C30 -54.9(2) . . . . ?
C40 C39 C38 C37 -179.61(16) . . . . ?
C68 C69 C70 C72 -45.6(2) . . . . ?
C68 C69 C70 C71 78.1(2) . . . . ?
C16 C15 C14 C13 -177.23(16) . . . . ?
C66 C65 C73 C74 45.2(2) . . . . ?
C66 C65 C73 C75 -78.8(2) . . . . ?
C42 C35 C36 C37 177.98(17) . . . . ?
C58 C57 C56 C55 -179.41(18) . . . . ?
C84 C77 C78 C79 178.59(18) . . . . ?
C56 C57 C58 C60 73.3(2) . . . . ?
C56 C57 C58 C59 -52.2(3) . . . . ?
C70 C69 C68 C67 -178.64(17) . . . . ?
B1 N1 C4 C5 -0.9(2) . . . . ?
B1 N1 C4 C3 179.21(13) . . . . ?
B1 N1 C1 C10 1.1(2) . . . . ?
B1 N1 C1 C2 -179.05(13) . . . . ?
B1 N2 C9 C22 -1.2(2) . . . . ?
B1 N2 C9 C8 -179.43(14) . . . . ?
B1 N2 C6 C5 -0.4(2) . . . . ?
B1 N2 C6 C7 179.16(13) . . . . ?
B2 N3 C43 C52 -2.1(3) . . . . ?
B2 N3 C43 C44 179.36(15) . . . . ?
B2 N3 C46 C47 -1.6(2) . . . . ?
B2 N3 C46 C45 -179.61(14) . . . . ?
B2 N4 C48 C47 0.3(2) . . . . ?
B2 N4 C48 C49 177.68(14) . . . . ?
B2 N4 C51 C64 1.5(2) . . . . ?
B2 N4 C51 C50 -177.78(15) . . . . ?
C82 C81 C80 C79 177.78(18) . . . . ?

_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
_database_code_depnum_ccdc_archive 'CCDC 2277693'
loop_
_audit_author_name
_audit_author_address
'Jamie Hicks'
;Australian National University
Australia
;
_audit_update_record             
;
2023-07-14 deposited with the CCDC.	2023-07-14 downloaded from the CCDC.
;
_audit_creation_date             2023-06-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
_vrf_PLAT230_2                   
;
PROBLEM: Hirshfeld Test Diff for Br1 --B1 . 7.8 s.u.
RESPONSE: This alert is due to the difference in size and shape of the 
boron (B1) and bromine (Br1) ADPs. The size and shape of these ADPs makes
chemical sense as the boron is constrained  within a 6-membered 
heterocycle where the bromine is free to move above and below the plane
of the heterocycle. Attempts were made to model Br1 over two sites, but
this resulted in the two parts overlaying with similar elongated ADPs.
Without over restraining Br1, this is the best model for the data 
collected.  
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'B Br4, C42 H49 B Br N2, C6 H6'
_chemical_formula_sum            'C48 H55 B2 Br5 N2'
_chemical_formula_weight         1081.11
_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'
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'

_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                   11.5135(4)
_cell_length_b                   13.7856(5)
_cell_length_c                   16.3179(5)
_cell_angle_alpha                75.759(3)
_cell_angle_beta                 75.100(3)
_cell_angle_gamma                83.917(3)
_cell_volume                     2423.46(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8052
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.6510
_cell_measurement_theta_min      4.8700
_shelx_estimated_absorpt_T_max   0.817
_shelx_estimated_absorpt_T_min   0.451
_exptl_absorpt_coefficient_mu    5.264
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85001
_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            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16455
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.776
_diffrn_reflns_theta_min         3.862
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.967
_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  56.00   1.00    1.00    --   37.05 -38.00-120.00   84
  2  ω     29.00  84.00   1.00    1.00    --   37.05-125.00  60.00   55
  3  ω     12.00 104.00   1.00    1.00    --   37.05  19.00  60.00   92
  4  ω     23.00  76.00   1.00    1.00    --   37.05 -99.00 120.00   53
  5  ω     20.00 102.00   1.00    1.00    --   37.05  57.00-150.00   82
  6  ω     29.00  84.00   1.00    1.00    --   37.05-125.00 -60.00   55
  7  ω     12.00 104.00   1.00    1.00    --   37.05  19.00 150.00   92
  8  ω     78.00 154.00   1.00    4.00    --  111.00 -12.00-180.00   76
  9  ω     42.00  69.00   1.00    4.00    --  111.00-111.00 -90.00   27
 10  ω     43.00 137.00   1.00    4.00    --  111.00 -77.00 150.00   94
 11  ω     63.00 146.00   1.00    4.00    --  111.00 178.00  90.00   83
 12  ω     84.00 109.00   1.00    4.00    --  111.00-111.00 -90.00   25
 13  ω     96.00 178.00   1.00    4.00    --  111.00  38.00  30.00   82
 14  ω     41.00 109.00   1.00    4.00    --  111.00-111.00 150.00   68
 15  ω     97.00 178.00   1.00    4.00    --  111.00  50.00 -90.00   81
 16  ω    111.00 177.00   1.00    4.00    --  111.00 111.00-150.00   66
 17  ω     65.00 127.00   1.00    4.00    --  111.00 -50.00-150.00   62
 18  ω     46.00 129.00   1.00    4.00    --  111.00 -38.00 -60.00   83
 19  ω     41.00 109.00   1.00    4.00    --  111.00-111.00  60.00   68
 20  ω     41.00 126.00   1.00    4.00    --  111.00 -25.00  90.00   85
;
_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                8208
_reflns_number_total             9500
_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         1.420
_refine_diff_density_min         -2.414
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         9500
_refine_ls_number_restraints     128
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0582
_refine_ls_restrained_S_all      1.034
_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)+(0.1028P)²+5.1771P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1675
_refine_ls_wR_factor_ref         0.1758
_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
 C20A-C19 = C20-C19 = C21A-C19 = C21-C19
 1.53 with sigma of 0.008
 C29-C28 = C29A-C28A = C30A-C28A = C30-C28 = C28-C27 = C28A-C27
 1.53 with sigma of 0.008
 C20-C21 = C20A-C21A
 2.5 with sigma of 0.008
 C29-C30 = C29A-C30A
 2.5 with sigma of 0.008
3. Uiso/Uaniso restraints and constraints
C19 \\sim C20A \\sim C20 \\sim C21A \\sim C21: within 2A with sigma of 0.008
and sigma for terminal atoms of 0.016 within 2A
C28 \\sim C29 \\sim C30 \\sim C28A \\sim C29A \\sim C30A: within 2A with sigma
of 0.008 and sigma for terminal atoms of 0.016 within 2A
Uanis(B1) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.002
4. Others
 Sof(H19A)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C21A)=Sof(H21D)=
 Sof(H21E)=Sof(H21F)=1-FVAR(1)
 Sof(H19)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C20)=Sof(H20A)=Sof(H20B)=
 Sof(H20C)=FVAR(1)
 Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C28A)=Sof(H28A)=Sof(C30A)=
 Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(2)
 Sof(C28)=Sof(H28)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C29)=Sof(H29A)=
 Sof(H29B)=Sof(H29C)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C31(H31), C19(H19), C19(H19A), C16(H16), C28(H28), C28A(H28A)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C12(H12), C25(H25), C26(H26), C13(H13), C24(H24),
 C8(H8), C14(H14), C46(H46), C47(H47), C38(H38), C48(H48), C36(H36), C45(H45),
 C44(H44), C43(H43)
5.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C33(H33A,H33B,H33C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C41(H41A,H41B,H41C), C32(H32A,H32B,H32C), C30(H30A,
 H30B,H30C), C21(H21A,H21B,H21C), C20(H20A,H20B,H20C), C29(H29A,H29B,H29C),
 C20A(H20D,H20E,H20F), C21A(H21D,H21E,H21F), C29A(H29D,H29E,H29F), C30A(H30D,
 H30E,H30F)
;
_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 0.93792(5) 0.76940(4) 0.32681(4) 0.04564(15) Uani 1 1 d . . . . .
Br3 Br 1.23022(5) 0.78603(4) 0.25092(4) 0.05235(17) Uani 1 1 d . . . . .
Br4 Br 1.08748(5) 0.62950(5) 0.19371(4) 0.05030(16) Uani 1 1 d . . . . .
Br5 Br 1.11875(6) 0.58310(5) 0.39398(4) 0.05320(17) Uani 1 1 d . . . . .
N1 N 0.5420(3) 0.4066(2) 0.2566(2) 0.0274(7) Uani 1 1 d . . . . .
N2 N 0.7319(3) 0.3847(2) 0.3015(2) 0.0292(7) Uani 1 1 d . . . . .
C10 C 0.4098(4) 0.2920(3) 0.2254(3) 0.0291(8) Uani 1 1 d . . . . .
C2 C 0.3734(4) 0.4806(3) 0.2184(3) 0.0344(9) Uani 1 1 d . . . . .
H2 H 0.299677 0.490303 0.200879 0.041 Uiso 1 1 calc R U . . .
C6 C 0.7154(4) 0.4844(3) 0.3130(3) 0.0299(8) Uani 1 1 d . . . . .
C1 C 0.4406(4) 0.3907(3) 0.2311(3) 0.0296(8) Uani 1 1 d . . . . .
C5 C 0.6220(4) 0.5473(3) 0.2881(3) 0.0305(8) Uani 1 1 d . . . . .
C4 C 0.5359(4) 0.5087(3) 0.2605(3) 0.0282(8) Uani 1 1 d . . . . .
C11 C 0.3349(4) 0.2330(3) 0.2982(3) 0.0326(8) Uani 1 1 d . . . . .
C3 C 0.4317(4) 0.5542(3) 0.2356(3) 0.0335(9) Uani 1 1 d . . . . .
H3 H 0.405588 0.622580 0.231236 0.040 Uiso 1 1 calc R U . . .
C7 C 0.8094(4) 0.5025(3) 0.3470(3) 0.0370(9) Uani 1 1 d . . . . .
H7 H 0.820998 0.563029 0.361211 0.044 Uiso 1 1 calc R U . . .
C22 C 0.8959(4) 0.2476(3) 0.3087(3) 0.0331(9) Uani 1 1 d . . . . .
C9 C 0.8374(4) 0.3447(3) 0.3258(3) 0.0318(8) Uani 1 1 d . . . . .
C34 C 0.6178(4) 0.6554(3) 0.2877(3) 0.0350(9) Uani 1 1 d . . . . .
C23 C 0.9731(4) 0.2490(3) 0.2263(3) 0.0356(9) Uani 1 1 d . . . . .
C12 C 0.3052(4) 0.1407(4) 0.2916(3) 0.0390(10) Uani 1 1 d . . . . .
H12 H 0.256154 0.098707 0.340623 0.047 Uiso 1 1 calc R U . . .
C39 C 0.6952(5) 0.7175(3) 0.2180(3) 0.0398(10) Uani 1 1 d . . . . .
C25 C 1.0105(5) 0.0707(4) 0.2730(4) 0.0438(11) Uani 1 1 d . . . . .
H25 H 1.048993 0.009809 0.260429 0.053 Uiso 1 1 calc R U . . .
C15 C 0.4517(4) 0.2612(4) 0.1462(3) 0.0385(10) Uani 1 1 d . . . . .
C26 C 0.9363(5) 0.0708(4) 0.3527(4) 0.0446(11) Uani 1 1 d . . . . .
H26 H 0.925225 0.009810 0.395665 0.054 Uiso 1 1 calc R U . . .
C13 C 0.3463(5) 0.1089(4) 0.2144(4) 0.0444(11) Uani 1 1 d . . . . .
H13 H 0.323987 0.045905 0.210828 0.053 Uiso 1 1 calc R U . . .
C27 C 0.8761(4) 0.1583(4) 0.3728(3) 0.0416(10) Uani 1 1 d D . . . .
C24 C 1.0300(5) 0.1589(4) 0.2104(4) 0.0456(11) Uani 1 1 d . . . . .
H24 H 1.083348 0.158143 0.155397 0.055 Uiso 1 1 calc R U . . .
C8 C 0.8827(4) 0.4150(3) 0.3560(3) 0.0384(10) Uani 1 1 d . . . . .
H8 H 0.952090 0.405193 0.378955 0.046 Uiso 1 1 calc R U . . .
C14 C 0.4194(5) 0.1680(4) 0.1425(4) 0.0460(12) Uani 1 1 d . . . . .
H14 H 0.447809 0.144913 0.090318 0.055 Uiso 1 1 calc R U . . .
C46 C 0.3914(6) 0.9611(4) 0.0482(3) 0.0474(12) Uani 1 1 d . . . . .
H46 H 0.316375 0.934589 0.081538 0.057 Uiso 1 1 calc R U . . .
C31 C 0.9961(5) 0.3455(4) 0.1554(4) 0.0453(11) Uani 1 1 d . . . . .
H31 H 0.951513 0.401565 0.180997 0.054 Uiso 1 1 calc R U . . .
C19 C 0.2874(4) 0.2692(4) 0.3821(3) 0.0448(11) Uani 1 1 d D U . . .
H19 H 0.289486 0.343967 0.366895 0.054 Uiso 0.651(15) 1 calc R U P A 1
H19A H 0.337516 0.326691 0.376151 0.054 Uiso 0.349(15) 1 calc R U P A 2
C47 C 0.4952(6) 0.9273(4) 0.0760(4) 0.0482(12) Uani 1 1 d . . . . .
H47 H 0.491988 0.877070 0.128097 0.058 Uiso 1 1 calc R U . . .
C35 C 0.5393(5) 0.6932(4) 0.3556(4) 0.0475(12) Uani 1 1 d . . . . .
C16 C 0.5265(5) 0.3279(4) 0.0664(4) 0.0535(15) Uani 1 1 d . . . . .
H16 H 0.554408 0.382816 0.085932 0.064 Uiso 1 1 calc R U . . .
C38 C 0.6949(6) 0.8180(4) 0.2202(5) 0.0553(16) Uani 1 1 d . . . . .
H38 H 0.747193 0.861108 0.174305 0.066 Uiso 1 1 calc R U . . .
C37 C 0.6214(7) 0.8568(4) 0.2866(5) 0.065(2) Uani 1 1 d . . . . .
C48 C 0.6035(6) 0.9667(4) 0.0278(4) 0.0503(12) Uani 1 1 d . . . . .
H48 H 0.674944 0.944148 0.047073 0.060 Uiso 1 1 calc R U . . .
C40 C 0.7751(5) 0.6791(5) 0.1433(4) 0.0532(13) Uani 1 1 d . . . . .
H40A H 0.837076 0.632120 0.164086 0.080 Uiso 1 1 calc R U . . .
H40B H 0.813610 0.735313 0.098470 0.080 Uiso 1 1 calc R U . . .
H40C H 0.726946 0.644588 0.118667 0.080 Uiso 1 1 calc R U . . .
C36 C 0.5442(7) 0.7946(5) 0.3526(5) 0.0636(18) Uani 1 1 d . . . . .
H36 H 0.492444 0.821875 0.397697 0.076 Uiso 1 1 calc R U . . .
B1 B 0.6438(4) 0.3419(3) 0.2740(3) 0.0268(8) Uani 1 1 d . U . . .
C45 C 1.0605(7) -0.0896(5) 0.0259(5) 0.0678(18) Uani 1 1 d . . . . .
H45 H 1.102395 -0.151176 0.043824 0.081 Uiso 1 1 calc R U . . .
C28 C 0.7878(9) 0.1519(8) 0.4613(5) 0.067(2) Uani 0.73(2) 1 d D U P B 1
H28 H 0.746808 0.219498 0.462040 0.080 Uiso 0.73(2) 1 calc R U P B 1
C42 C 0.4531(7) 0.6288(5) 0.4286(4) 0.0676(18) Uani 1 1 d . . . . .
H42A H 0.372131 0.640819 0.418188 0.101 Uiso 1 1 calc R U . . .
H42B H 0.452608 0.645348 0.483731 0.101 Uiso 1 1 calc R U . . .
H42C H 0.478342 0.558122 0.431440 0.101 Uiso 1 1 calc R U . . .
B2 B 1.0945(5) 0.6924(4) 0.2921(4) 0.0392(11) Uani 1 1 d . . . . .
C44 C 0.9879(8) -0.0432(6) 0.0863(5) 0.072(2) Uani 1 1 d . . . . .
H44 H 0.978990 -0.073231 0.146447 0.087 Uiso 1 1 calc R U . . .
C33 C 1.1274(6) 0.3680(5) 0.1279(5) 0.0660(17) Uani 1 1 d . . . . .
H33A H 1.156082 0.369311 0.179153 0.099 Uiso 1 1 calc R U . . .
H33B H 1.138199 0.433272 0.086736 0.099 Uiso 1 1 calc R U . . .
H33C H 1.173356 0.315949 0.099833 0.099 Uiso 1 1 calc R U . . .
C43 C 0.9271(8) 0.0466(7) 0.0619(5) 0.079(2) Uani 1 1 d . . . . .
H43 H 0.877278 0.078538 0.104721 0.094 Uiso 1 1 calc R U . . .
C17 C 0.4501(8) 0.3766(7) 0.0022(4) 0.084(3) Uani 1 1 d . . . . .
H17A H 0.414280 0.324428 -0.013506 0.126 Uiso 1 1 calc R U . . .
H17B H 0.500748 0.416882 -0.050286 0.126 Uiso 1 1 calc R U . . .
H17C H 0.386000 0.419768 0.029159 0.126 Uiso 1 1 calc R U . . .
C18 C 0.6388(7) 0.2720(6) 0.0233(6) 0.089(3) Uani 1 1 d . . . . .
H18A H 0.677193 0.230974 0.068160 0.134 Uiso 1 1 calc R U . . .
H18B H 0.695431 0.320573 -0.016995 0.134 Uiso 1 1 calc R U . . .
H18C H 0.615733 0.228794 -0.008848 0.134 Uiso 1 1 calc R U . . .
C41 C 0.6257(10) 0.9664(5) 0.2863(8) 0.100(3) Uani 1 1 d . . . . .
H41A H 0.707760 0.981120 0.284930 0.149 Uiso 1 1 calc R U . . .
H41B H 0.570436 0.980847 0.339035 0.149 Uiso 1 1 calc R U . . .
H41C H 0.601825 1.008181 0.234840 0.149 Uiso 1 1 calc R U . . .
C32 C 0.9471(9) 0.3423(7) 0.0774(5) 0.090(3) Uani 1 1 d . . . . .
H32A H 0.990578 0.289022 0.049845 0.135 Uiso 1 1 calc R U . . .
H32B H 0.958104 0.406839 0.035164 0.135 Uiso 1 1 calc R U . . .
H32C H 0.861259 0.328915 0.097246 0.135 Uiso 1 1 calc R U . . .
C30 C 0.6910(11) 0.0763(9) 0.4794(9) 0.078(3) Uani 0.73(2) 1 d D U P B 1
H30A H 0.637796 0.074331 0.537226 0.117 Uiso 0.73(2) 1 calc R U P B 1
H30B H 0.729390 0.009717 0.477295 0.117 Uiso 0.73(2) 1 calc R U P B 1
H30C H 0.643947 0.096408 0.435257 0.117 Uiso 0.73(2) 1 calc R U P B 1
C21 C 0.3609(8) 0.2298(10) 0.4479(6) 0.061(3) Uani 0.651(15) 1 d D U P A 1
H21A H 0.361301 0.156443 0.463456 0.091 Uiso 0.651(15) 1 calc R U P A 1
H21B H 0.325852 0.255799 0.500171 0.091 Uiso 0.651(15) 1 calc R U P A 1
H21C H 0.443552 0.251387 0.423246 0.091 Uiso 0.651(15) 1 calc R U P A 1
C20 C 0.1541(5) 0.2412(9) 0.4225(6) 0.052(2) Uani 0.651(15) 1 d D U P A 1
H20A H 0.108706 0.260249 0.377353 0.078 Uiso 0.651(15) 1 calc R U P A 1
H20B H 0.118981 0.276924 0.468843 0.078 Uiso 0.651(15) 1 calc R U P A 1
H20C H 0.150772 0.168842 0.446932 0.078 Uiso 0.651(15) 1 calc R U P A 1
C29 C 0.8561(11) 0.1255(12) 0.5335(6) 0.083(3) Uani 0.73(2) 1 d D U P B 1
H29A H 0.877445 0.053515 0.545311 0.125 Uiso 0.73(2) 1 calc R U P B 1
H29B H 0.805005 0.142770 0.586445 0.125 Uiso 0.73(2) 1 calc R U P B 1
H29C H 0.929492 0.163187 0.514847 0.125 Uiso 0.73(2) 1 calc R U P B 1
C20A C 0.1600(9) 0.3099(14) 0.3997(10) 0.049(4) Uani 0.349(15) 1 d D U P A 2
H20D H 0.147164 0.360474 0.348594 0.074 Uiso 0.349(15) 1 calc R U P A 2
H20E H 0.143949 0.340538 0.449982 0.074 Uiso 0.349(15) 1 calc R U P A 2
H20F H 0.105527 0.255309 0.412260 0.074 Uiso 0.349(15) 1 calc R U P A 2
C21A C 0.3129(18) 0.1898(13) 0.4604(9) 0.060(4) Uani 0.349(15) 1 d D U P A 2
H21D H 0.261230 0.133283 0.472714 0.090 Uiso 0.349(15) 1 calc R U P A 2
H21E H 0.296238 0.219152 0.511377 0.090 Uiso 0.349(15) 1 calc R U P A 2
H21F H 0.397476 0.166163 0.447069 0.090 Uiso 0.349(15) 1 calc R U P A 2
C29A C 0.871(3) 0.181(3) 0.521(2) 0.079(5) Uani 0.27(2) 1 d D U P B 2
H29D H 0.931618 0.126355 0.528306 0.118 Uiso 0.27(2) 1 calc R U P B 2
H29E H 0.818386 0.184363 0.578452 0.118 Uiso 0.27(2) 1 calc R U P B 2
H29F H 0.910929 0.244712 0.495175 0.118 Uiso 0.27(2) 1 calc R U P B 2
C28A C 0.796(3) 0.163(2) 0.4623(9) 0.073(4) Uani 0.27(2) 1 d D U P B 2
H28A H 0.733685 0.218958 0.455551 0.087 Uiso 0.27(2) 1 calc R U P B 2
C30A C 0.733(4) 0.064(2) 0.502(2) 0.082(5) Uani 0.27(2) 1 d D U P B 2
H30D H 0.690996 0.050295 0.461386 0.124 Uiso 0.27(2) 1 calc R U P B 2
H30E H 0.675738 0.068412 0.556846 0.124 Uiso 0.27(2) 1 calc R U P B 2
H30F H 0.793693 0.009786 0.513030 0.124 Uiso 0.27(2) 1 calc R U P B 2
Br1 Br 0.65978(6) 0.20899(4) 0.26203(6) 0.0655(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br2 B2 2.016(5) . ?
Br3 B2 2.005(6) . ?
Br4 B2 2.025(6) . ?
Br5 B2 2.007(5) . ?
N1 C1 1.392(5) . ?
N1 C4 1.417(5) . ?
N1 B1 1.440(5) . ?
N2 C6 1.419(5) . ?
N2 C9 1.391(5) . ?
N2 B1 1.440(5) . ?
C10 C1 1.472(5) . ?
C10 C11 1.400(6) . ?
C10 C15 1.411(6) . ?
C2 H2 0.9500 . ?
C2 C1 1.390(6) . ?
C2 C3 1.392(6) . ?
C6 C5 1.388(6) . ?
C6 C7 1.406(6) . ?
C5 C4 1.389(6) . ?
C5 C34 1.484(6) . ?
C4 C3 1.402(6) . ?
C11 C12 1.389(6) . ?
C11 C19 1.521(6) . ?
C3 H3 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.396(6) . ?
C22 C9 1.490(5) . ?
C22 C23 1.405(7) . ?
C22 C27 1.402(7) . ?
C9 C8 1.389(6) . ?
C34 C39 1.408(7) . ?
C34 C35 1.410(7) . ?
C23 C24 1.392(7) . ?
C23 C31 1.529(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(7) . ?
C39 C38 1.393(7) . ?
C39 C40 1.500(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.361(8) . ?
C25 C24 1.378(8) . ?
C15 C14 1.393(7) . ?
C15 C16 1.512(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.394(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(8) . ?
C27 C28 1.526(6) . ?
C27 C28A 1.527(8) . ?
C24 H24 0.9500 . ?
C8 H8 0.9500 . ?
C14 H14 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.382(8) . ?
C46 C48 1.378(8) 2_675 ?
C31 H31 1.0000 . ?
C31 C33 1.504(7) . ?
C31 C32 1.531(9) . ?
C19 H19 1.0000 . ?
C19 H19A 1.0000 . ?
C19 C21 1.500(6) . ?
C19 C20 1.555(6) . ?
C19 C20A 1.495(7) . ?
C19 C21A 1.534(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.377(8) . ?
C35 C36 1.392(8) . ?
C35 C42 1.500(10) . ?
C16 H16 1.0000 . ?
C16 C17 1.526(11) . ?
C16 C18 1.532(9) . ?
C38 H38 0.9500 . ?
C38 C37 1.376(11) . ?
C37 C36 1.378(11) . ?
C37 C41 1.516(7) . ?
C48 H48 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C36 H36 0.9500 . ?
B1 Br1 1.875(4) . ?
C45 H45 0.9500 . ?
C45 C44 1.362(11) . ?
C45 C43 1.385(11) 2_755 ?
C28 H28 1.0000 . ?
C28 C30 1.531(7) . ?
C28 C29 1.530(7) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C44 H44 0.9500 . ?
C44 C43 1.377(12) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C43 H43 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C29A C28A 1.528(8) . ?
C28A H28A 1.0000 . ?
C28A C30A 1.527(8) . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 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 N1 C4 107.3(3) . . ?
C1 N1 B1 132.0(3) . . ?
C4 N1 B1 120.7(3) . . ?
C6 N2 B1 120.7(3) . . ?
C9 N2 C6 107.1(3) . . ?
C9 N2 B1 132.1(3) . . ?
C11 C10 C1 118.7(4) . . ?
C11 C10 C15 121.8(4) . . ?
C15 C10 C1 119.5(4) . . ?
C1 C2 H2 125.5 . . ?
C1 C2 C3 108.9(4) . . ?
C3 C2 H2 125.5 . . ?
C5 C6 N2 121.1(4) . . ?
C5 C6 C7 130.8(4) . . ?
C7 C6 N2 108.0(3) . . ?
N1 C1 C10 123.8(4) . . ?
C2 C1 N1 108.4(4) . . ?
C2 C1 C10 127.7(4) . . ?
C6 C5 C4 119.2(4) . . ?
C6 C5 C34 120.0(4) . . ?
C4 C5 C34 120.7(4) . . ?
C5 C4 N1 121.3(4) . . ?
C5 C4 C3 130.6(4) . . ?
C3 C4 N1 108.0(3) . . ?
C10 C11 C19 120.9(4) . . ?
C12 C11 C10 118.1(4) . . ?
C12 C11 C19 121.0(4) . . ?
C2 C3 C4 107.4(4) . . ?
C2 C3 H3 126.3 . . ?
C4 C3 H3 126.3 . . ?
C6 C7 H7 126.3 . . ?
C8 C7 C6 107.3(4) . . ?
C8 C7 H7 126.3 . . ?
C23 C22 C9 117.6(4) . . ?
C27 C22 C9 121.3(4) . . ?
C27 C22 C23 121.1(4) . . ?
N2 C9 C22 122.8(4) . . ?
C8 C9 N2 108.8(4) . . ?
C8 C9 C22 127.8(4) . . ?
C39 C34 C5 117.7(4) . . ?
C39 C34 C35 121.8(4) . . ?
C35 C34 C5 120.5(5) . . ?
C22 C23 C31 122.1(4) . . ?
C24 C23 C22 117.9(5) . . ?
C24 C23 C31 120.0(5) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.9(4) . . ?
C13 C12 H12 119.6 . . ?
C34 C39 C40 122.3(4) . . ?
C38 C39 C34 117.4(5) . . ?
C38 C39 C40 120.3(5) . . ?
C26 C25 H25 120.0 . . ?
C26 C25 C24 120.1(4) . . ?
C24 C25 H25 120.0 . . ?
C10 C15 C16 121.4(4) . . ?
C14 C15 C10 118.1(4) . . ?
C14 C15 C16 120.5(4) . . ?
C25 C26 H26 119.2 . . ?
C25 C26 C27 121.6(5) . . ?
C27 C26 H26 119.2 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(4) . . ?
C14 C13 H13 119.7 . . ?
C22 C27 C28 123.1(5) . . ?
C22 C27 C28A 118.4(11) . . ?
C26 C27 C22 118.0(4) . . ?
C26 C27 C28 118.9(6) . . ?
C26 C27 C28A 123.6(11) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.2(5) . . ?
C25 C24 H24 119.4 . . ?
C7 C8 H8 125.7 . . ?
C9 C8 C7 108.7(4) . . ?
C9 C8 H8 125.7 . . ?
C15 C14 H14 119.8 . . ?
C13 C14 C15 120.5(4) . . ?
C13 C14 H14 119.8 . . ?
C47 C46 H46 120.0 . . ?
C48 C46 H46 120.0 2_675 . ?
C48 C46 C47 120.1(5) 2_675 . ?
C23 C31 H31 107.4 . . ?
C23 C31 C32 111.5(5) . . ?
C33 C31 C23 111.4(5) . . ?
C33 C31 H31 107.4 . . ?
C33 C31 C32 111.4(6) . . ?
C32 C31 H31 107.4 . . ?
C11 C19 H19 107.7 . . ?
C11 C19 H19A 105.4 . . ?
C11 C19 C20 110.0(5) . . ?
C11 C19 C21A 110.9(8) . . ?
C21 C19 C11 113.5(6) . . ?
C21 C19 H19 107.7 . . ?
C21 C19 C20 109.9(5) . . ?
C20 C19 H19 107.7 . . ?
C20A C19 C11 117.0(7) . . ?
C20A C19 H19A 105.4 . . ?
C20A C19 C21A 111.7(7) . . ?
C21A C19 H19A 105.4 . . ?
C46 C47 H47 120.2 . . ?
C48 C47 C46 119.7(5) . . ?
C48 C47 H47 120.2 . . ?
C34 C35 C42 122.4(5) . . ?
C36 C35 C34 117.1(6) . . ?
C36 C35 C42 120.5(6) . . ?
C15 C16 H16 107.4 . . ?
C15 C16 C17 110.5(5) . . ?
C15 C16 C18 112.2(6) . . ?
C17 C16 H16 107.4 . . ?
C17 C16 C18 111.6(6) . . ?
C18 C16 H16 107.4 . . ?
C39 C38 H38 118.9 . . ?
C37 C38 C39 122.3(6) . . ?
C37 C38 H38 118.9 . . ?
C38 C37 C36 118.9(5) . . ?
C38 C37 C41 120.1(8) . . ?
C36 C37 C41 121.0(8) . . ?
C46 C48 H48 119.9 2_675 . ?
C47 C48 C46 120.3(6) . 2_675 ?
C47 C48 H48 119.9 . . ?
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 . . ?
C35 C36 H36 118.7 . . ?
C37 C36 C35 122.5(6) . . ?
C37 C36 H36 118.7 . . ?
N1 B1 Br1 121.8(3) . . ?
N2 B1 N1 116.3(3) . . ?
N2 B1 Br1 122.0(3) . . ?
C44 C45 H45 120.2 . . ?
C44 C45 C43 119.6(7) . 2_755 ?
C43 C45 H45 120.2 2_755 . ?
C27 C28 H28 108.0 . . ?
C27 C28 C30 112.8(8) . . ?
C27 C28 C29 109.9(7) . . ?
C30 C28 H28 108.0 . . ?
C29 C28 H28 108.0 . . ?
C29 C28 C30 109.9(6) . . ?
C35 C42 H42A 109.5 . . ?
C35 C42 H42B 109.5 . . ?
C35 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Br2 B2 Br4 109.1(3) . . ?
Br3 B2 Br2 109.6(3) . . ?
Br3 B2 Br4 109.0(2) . . ?
Br3 B2 Br5 111.0(3) . . ?
Br5 B2 Br2 109.5(3) . . ?
Br5 B2 Br4 108.8(3) . . ?
C45 C44 H44 119.4 . . ?
C45 C44 C43 121.3(7) . . ?
C43 C44 H44 119.4 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C45 C43 H43 120.5 2_755 . ?
C44 C43 C45 119.1(7) . 2_755 ?
C44 C43 H43 120.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C19 C20A H20D 109.5 . . ?
C19 C20A H20E 109.5 . . ?
C19 C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C19 C21A H21D 109.5 . . ?
C19 C21A H21E 109.5 . . ?
C19 C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C28A C29A H29D 109.5 . . ?
C28A C29A H29E 109.5 . . ?
C28A C29A H29F 109.5 . . ?
C27 C28A C29A 110(2) . . ?
C27 C28A H28A 109.3 . . ?
C27 C28A C30A 109(2) . . ?
C29A C28A H28A 109.3 . . ?
C30A C28A C29A 110.1(8) . . ?
C30A C28A H28A 109.3 . . ?
C28A C30A H30D 109.5 . . ?
C28A C30A H30E 109.5 . . ?
C28A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 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
N1 C4 C3 C2 1.2(5) . . . . ?
N2 C6 C5 C4 7.2(7) . . . . ?
N2 C6 C5 C34 -170.3(4) . . . . ?
N2 C6 C7 C8 0.1(6) . . . . ?
N2 C9 C8 C7 -2.9(6) . . . . ?
C10 C11 C12 C13 -1.5(7) . . . . ?
C10 C11 C19 C21 -96.4(7) . . . . ?
C10 C11 C19 C20 140.0(6) . . . . ?
C10 C11 C19 C20A 101.9(10) . . . . ?
C10 C11 C19 C21A -128.3(10) . . . . ?
C10 C15 C14 C13 1.3(8) . . . . ?
C10 C15 C16 C17 -102.9(6) . . . . ?
C10 C15 C16 C18 131.8(6) . . . . ?
C6 N2 C9 C22 -169.3(4) . . . . ?
C6 N2 C9 C8 2.9(5) . . . . ?
C6 N2 B1 N1 2.0(6) . . . . ?
C6 N2 B1 Br1 -177.7(3) . . . . ?
C6 C5 C4 N1 -0.5(7) . . . . ?
C6 C5 C4 C3 177.1(5) . . . . ?
C6 C5 C34 C39 77.3(6) . . . . ?
C6 C5 C34 C35 -102.2(5) . . . . ?
C6 C7 C8 C9 1.7(6) . . . . ?
C1 N1 C4 C5 177.0(4) . . . . ?
C1 N1 C4 C3 -1.1(5) . . . . ?
C1 N1 B1 N2 -178.6(4) . . . . ?
C1 N1 B1 Br1 1.1(7) . . . . ?
C1 C10 C11 C12 179.2(4) . . . . ?
C1 C10 C11 C19 -0.8(6) . . . . ?
C1 C10 C15 C14 -179.0(5) . . . . ?
C1 C10 C15 C16 -0.7(7) . . . . ?
C1 C2 C3 C4 -0.8(5) . . . . ?
C5 C6 C7 C8 -176.6(5) . . . . ?
C5 C4 C3 C2 -176.7(5) . . . . ?
C5 C34 C39 C38 -177.0(4) . . . . ?
C5 C34 C39 C40 3.3(6) . . . . ?
C5 C34 C35 C36 177.3(5) . . . . ?
C5 C34 C35 C42 -2.8(8) . . . . ?
C4 N1 C1 C10 -175.6(4) . . . . ?
C4 N1 C1 C2 0.6(5) . . . . ?
C4 N1 B1 N2 4.6(6) . . . . ?
C4 N1 B1 Br1 -175.7(3) . . . . ?
C4 C5 C34 C39 -100.1(5) . . . . ?
C4 C5 C34 C35 80.4(6) . . . . ?
C11 C10 C1 N1 91.8(5) . . . . ?
C11 C10 C1 C2 -83.6(6) . . . . ?
C11 C10 C15 C14 -1.8(7) . . . . ?
C11 C10 C15 C16 176.5(5) . . . . ?
C11 C12 C13 C14 1.0(8) . . . . ?
C3 C2 C1 N1 0.1(5) . . . . ?
C3 C2 C1 C10 176.1(4) . . . . ?
C7 C6 C5 C4 -176.5(5) . . . . ?
C7 C6 C5 C34 6.0(8) . . . . ?
C22 C9 C8 C7 168.8(5) . . . . ?
C22 C23 C24 C25 0.7(7) . . . . ?
C22 C23 C31 C33 120.5(5) . . . . ?
C22 C23 C31 C32 -114.3(7) . . . . ?
C22 C27 C28 C30 122.4(9) . . . . ?
C22 C27 C28 C29 -114.5(9) . . . . ?
C22 C27 C28A C29A -89.4(19) . . . . ?
C22 C27 C28A C30A 149.9(17) . . . . ?
C9 N2 C6 C5 175.2(4) . . . . ?
C9 N2 C6 C7 -1.8(5) . . . . ?
C9 N2 B1 N1 177.8(4) . . . . ?
C9 N2 B1 Br1 -1.9(7) . . . . ?
C9 C22 C23 C24 178.7(4) . . . . ?
C9 C22 C23 C31 -0.8(6) . . . . ?
C9 C22 C27 C26 -178.4(4) . . . . ?
C9 C22 C27 C28 4.5(9) . . . . ?
C9 C22 C27 C28A -1.9(16) . . . . ?
C34 C5 C4 N1 177.0(4) . . . . ?
C34 C5 C4 C3 -5.4(8) . . . . ?
C34 C39 C38 C37 -0.9(7) . . . . ?
C34 C35 C36 C37 0.2(8) . . . . ?
C23 C22 C9 N2 84.1(6) . . . . ?
C23 C22 C9 C8 -86.6(6) . . . . ?
C23 C22 C27 C26 0.6(7) . . . . ?
C23 C22 C27 C28 -176.5(6) . . . . ?
C23 C22 C27 C28A 177.2(15) . . . . ?
C12 C11 C19 C21 83.7(7) . . . . ?
C12 C11 C19 C20 -39.9(7) . . . . ?
C12 C11 C19 C20A -78.0(10) . . . . ?
C12 C11 C19 C21A 51.8(11) . . . . ?
C12 C13 C14 C15 -0.9(9) . . . . ?
C39 C34 C35 C36 -2.2(7) . . . . ?
C39 C34 C35 C42 177.7(5) . . . . ?
C39 C38 C37 C36 -0.9(8) . . . . ?
C39 C38 C37 C41 179.3(5) . . . . ?
C25 C26 C27 C22 -1.2(8) . . . . ?
C25 C26 C27 C28 176.0(7) . . . . ?
C25 C26 C27 C28A -177.5(16) . . . . ?
C15 C10 C1 N1 -90.9(5) . . . . ?
C15 C10 C1 C2 93.7(6) . . . . ?
C15 C10 C11 C12 1.9(7) . . . . ?
C15 C10 C11 C19 -178.0(4) . . . . ?
C26 C25 C24 C23 -1.3(8) . . . . ?
C26 C27 C28 C30 -54.6(11) . . . . ?
C26 C27 C28 C29 68.4(10) . . . . ?
C26 C27 C28A C29A 87(2) . . . . ?
C26 C27 C28A C30A -34(2) . . . . ?
C27 C22 C9 N2 -96.9(6) . . . . ?
C27 C22 C9 C8 92.5(6) . . . . ?
C27 C22 C23 C24 -0.4(7) . . . . ?
C27 C22 C23 C31 -179.9(4) . . . . ?
C24 C23 C31 C33 -59.0(7) . . . . ?
C24 C23 C31 C32 66.2(7) . . . . ?
C24 C25 C26 C27 1.5(8) . . . . ?
C14 C15 C16 C17 75.4(7) . . . . ?
C14 C15 C16 C18 -49.9(8) . . . . ?
C46 C47 C48 C46 -0.6(9) . . . 2_675 ?
C31 C23 C24 C25 -179.8(5) . . . . ?
C19 C11 C12 C13 178.4(5) . . . . ?
C35 C34 C39 C38 2.5(7) . . . . ?
C35 C34 C39 C40 -177.2(5) . . . . ?
C16 C15 C14 C13 -177.0(6) . . . . ?
C38 C37 C36 C35 1.3(9) . . . . ?
C48 C46 C47 C48 0.6(9) 2_675 . . . ?
C40 C39 C38 C37 178.8(5) . . . . ?
B1 N1 C1 C10 7.3(7) . . . . ?
B1 N1 C1 C2 -176.5(4) . . . . ?
B1 N1 C4 C5 -5.5(6) . . . . ?
B1 N1 C4 C3 176.4(4) . . . . ?
B1 N2 C6 C5 -8.0(7) . . . . ?
B1 N2 C6 C7 174.9(4) . . . . ?
B1 N2 C9 C22 14.4(8) . . . . ?
B1 N2 C9 C8 -173.4(5) . . . . ?
C45 C44 C43 C45 0.6(13) . . . 2_755 ?
C42 C35 C36 C37 -179.6(6) . . . . ?
C43 C45 C44 C43 -0.6(13) 2_755 . . . ?
C41 C37 C36 C35 -178.9(6) . . . . ?

_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 2277694'
loop_
_audit_author_name
_audit_author_address
'Jamie Hicks'
;Australian National University
Australia
;
_audit_update_record             
;
2023-06-29 deposited with the CCDC.	2023-07-14 downloaded from the CCDC.
;
_audit_creation_date             2023-06-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H98 B2 F2 N4, C6 H14'
_chemical_formula_sum            'C90 H112 B2 F2 N4'
_chemical_formula_weight         1309.45
_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'

_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                   10.86146(9)
_cell_length_b                   35.6092(3)
_cell_length_c                   21.07021(16)
_cell_angle_alpha                90
_cell_angle_beta                 99.2415(7)
_cell_angle_gamma                90
_cell_volume                     8043.49(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11304
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      73.5830
_cell_measurement_theta_min      4.2860
_shelx_estimated_absorpt_T_max   0.930
_shelx_estimated_absorpt_T_min   0.866
_exptl_absorpt_coefficient_mu    0.494
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98142
_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    1.081
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31437
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.117
_diffrn_reflns_theta_min         4.124
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00  47.00   1.00    2.00    --   36.95 -38.00-120.00   79
  2  ω    -18.00  55.00   1.00    2.00    --   36.95 -38.00 120.00   73
  3  ω     30.00 104.00   1.00    2.00    --   36.95  57.00  30.00   74
  4  ω    -21.00  53.00   1.00    2.00    --   36.95 -77.00-120.00   74
  5  ω     61.00 131.00   1.00   30.00    --  111.00 -64.00-180.00   70
  6  ω     95.00 172.00   1.00   30.00    --  111.00  64.00 -60.00   77
  7  ω     46.00  92.00   1.00   30.00    --  111.00 -92.00  90.00   46
  8  ω     44.00  83.00   1.00   30.00    --  111.00 -92.00-180.00   39
  9  ω    114.00 177.00   1.00   30.00    --  111.00  38.00-180.00   63
 10  ω     91.00 175.00   1.00   30.00    --  111.00  64.00-120.00   84
 11  ω     95.00 121.00   1.00   30.00    --  111.00  64.00-150.00   26
 12  ω    129.00 173.00   1.00   30.00    --  111.00  64.00-150.00   44
 13  ω     67.00 146.00   1.00   30.00    --  111.00 178.00  90.00   79
;
_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                12694
_reflns_number_total             15693
_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         0.485
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     907
_refine_ls_number_reflns         15693
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0561
_refine_ls_restrained_S_all      1.044
_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)+(0.0720P)²+3.5334P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1545
_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
 C89_$1-C88_$1 = C90_$1-C89_$1 = C90-C90_$1
 1.53 with sigma of 0.008
 C86-C85 = C87-C86 = C87_$2-C87
 1.53 with sigma of 0.008
3. Uiso/Uaniso restraints and constraints
C88 \\sim C89 \\sim C90: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01 within 2A
C85 \\sim C86 \\sim C87: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01 within 2A
Uanis(C20) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4.a Ternary CH refined with riding coordinates:
 C7(H7), C49(H49), C58(H58), C16(H16), C19(H19), C61(H61), C73(H73), C31(H31),
 C70(H70), C28(H28)
4.b Secondary CH2 refined with riding coordinates:
 C90(H90A,H90B), C87(H87A,H87B), C89(H89A,H89B), C86(H86A,H86B)
4.c Aromatic/amide H refined with riding coordinates:
 C50(H50), C2(H2), C8(H8), C3(H3), C80(H80), C38(H38), C44(H44), C56(H56),
 C78(H78), C36(H36), C54(H54), C45(H45), C14(H14), C55(H55), C12(H12), C13(H13),
  C68(H68), C66(H66), C26(H26), C67(H67), C24(H24), C25(H25)
4.d Idealised Me refined as rotating group:
 C82(H82A,H82B,H82C), C42(H42A,H42B,H42C), C40(H40A,H40B,H40C), C84(H84A,H84B,
 H84C), C83(H83A,H83B,H83C), C59(H59A,H59B,H59C), C41(H41A,H41B,H41C), C17(H17A,
 H17B,H17C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C60(H60A,H60B,H60C),
 C18(H18A,H18B,H18C), C71(H71A,H71B,H71C), C74(H74A,H74B,H74C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C72(H72A,H72B,H72C), C30(H30A,H30B,H30C), C75(H75A,
 H75B,H75C), C21(H21A,H21B,H21C), C29(H29A,H29B,H29C), C20(H20A,H20B,H20C),
 C85(H85A,H85B,H85C), C88(H88A,H88B,H88C)
;
_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 0.34912(10) 0.66625(3) 0.98230(4) 0.0361(2) Uani 1 1 d . . . . .
F2 F 0.22328(11) 0.65996(3) 0.50829(4) 0.0358(2) Uani 1 1 d . . . . .
N4 N 0.24609(13) 0.63187(4) 0.61317(6) 0.0242(3) Uani 1 1 d . . . . .
N1 N 0.45103(12) 0.60727(4) 0.97095(6) 0.0230(3) Uani 1 1 d . . . . .
N2 N 0.32195(12) 0.63583(4) 0.87911(6) 0.0241(3) Uani 1 1 d . . . . .
N3 N 0.09695(13) 0.60652(4) 0.52511(6) 0.0257(3) Uani 1 1 d . . . . .
C34 C 0.42992(14) 0.54013(4) 0.82967(7) 0.0226(3) Uani 1 1 d . . . . .
C48 C 0.21806(14) 0.60227(4) 0.65373(7) 0.0227(3) Uani 1 1 d . . . . .
C7 C 0.24819(14) 0.60729(4) 0.77797(7) 0.0223(3) Uani 1 1 d . . . . .
H7 H 0.180575 0.588063 0.776061 0.027 Uiso 1 1 calc R U . . .
C52 C 0.04418(16) 0.62157(5) 0.40546(7) 0.0290(3) Uani 1 1 d . . . . .
C47 C 0.12813(14) 0.57712(4) 0.63269(7) 0.0239(3) Uani 1 1 d . . . . .
C5 C 0.41215(14) 0.57539(4) 0.86553(7) 0.0219(3) Uani 1 1 d . . . . .
C51 C 0.34077(15) 0.65504(4) 0.64880(7) 0.0251(3) Uani 1 1 d . . . . .
C49 C 0.30975(14) 0.60447(4) 0.71633(7) 0.0219(3) Uani 1 1 d . . . . .
H49 H 0.366907 0.582288 0.719797 0.026 Uiso 1 1 calc R U . . .
C10 C 0.49965(15) 0.62422(5) 1.08945(7) 0.0270(3) Uani 1 1 d . . . . .
C4 C 0.47351(14) 0.57679(4) 0.93159(7) 0.0235(3) Uani 1 1 d . . . . .
C6 C 0.33665(14) 0.60367(4) 0.84141(7) 0.0217(3) Uani 1 1 d . . . . .
C79 C 0.01112(17) 0.48437(5) 0.73924(8) 0.0346(4) Uani 1 1 d . . . . .
C9 C 0.24062(16) 0.66155(4) 0.84075(8) 0.0274(3) Uani 1 1 d . . . . .
C76 C 0.09064(14) 0.54538(4) 0.67196(7) 0.0235(3) Uani 1 1 d . . . . .
C1 C 0.51075(15) 0.59970(5) 1.03347(7) 0.0264(3) Uani 1 1 d . . . . .
C81 C 0.14783(15) 0.51022(5) 0.66969(7) 0.0263(3) Uani 1 1 d . . . . .
C77 C -0.00860(15) 0.54988(5) 0.70671(8) 0.0303(3) Uani 1 1 d . . . . .
C64 C 0.37380(17) 0.69183(5) 0.62231(7) 0.0311(4) Uani 1 1 d . . . . .
C57 C -0.05329(16) 0.64506(5) 0.37656(8) 0.0311(3) Uani 1 1 d . . . . .
C50 C 0.38171(15) 0.63956(4) 0.70589(7) 0.0255(3) Uani 1 1 d . . . . .
H50 H 0.447991 0.649409 0.736247 0.031 Uiso 1 1 calc R U . . .
C39 C 0.34956(15) 0.50976(4) 0.83356(7) 0.0266(3) Uani 1 1 d . . . . .
C53 C 0.15196(17) 0.61673(5) 0.37731(8) 0.0333(4) Uani 1 1 d . . . . .
C2 C 0.57007(16) 0.56579(5) 1.03226(8) 0.0320(4) Uani 1 1 d . . . . .
H2 H 0.618896 0.553956 1.068165 0.038 Uiso 1 1 calc R U . . .
C8 C 0.19427(15) 0.64589(4) 0.78474(7) 0.0269(3) Uani 1 1 d . . . . .
H8 H 0.134595 0.657537 0.752900 0.032 Uiso 1 1 calc R U . . .
C43 C 0.02974(16) 0.59952(5) 0.46385(8) 0.0300(3) Uani 1 1 d . . . . .
C35 C 0.53056(16) 0.53629(5) 0.79621(8) 0.0289(3) Uani 1 1 d . . . . .
C46 C 0.06464(15) 0.57881(5) 0.56727(8) 0.0273(3) Uani 1 1 d . . . . .
C3 C 0.54693(16) 0.55121(5) 0.96883(8) 0.0302(3) Uani 1 1 d . . . . .
H3 H 0.576706 0.528066 0.954772 0.036 Uiso 1 1 calc R U . . .
C11 C 0.38697(16) 0.62468(5) 1.11451(8) 0.0334(4) Uani 1 1 d . . . . .
C80 C 0.10652(16) 0.48022(5) 0.70312(8) 0.0319(4) Uani 1 1 d . . . . .
H80 H 0.144577 0.456317 0.701154 0.038 Uiso 1 1 calc R U . . .
C15 C 0.60266(17) 0.64522(5) 1.11912(8) 0.0320(3) Uani 1 1 d . . . . .
C22 C 0.22643(19) 0.70058(5) 0.86373(8) 0.0353(4) Uani 1 1 d . . . . .
C38 C 0.37019(18) 0.47633(5) 0.80266(8) 0.0342(4) Uani 1 1 d . . . . .
H38 H 0.315877 0.455678 0.805354 0.041 Uiso 1 1 calc R U . . .
C37 C 0.4675(2) 0.47231(5) 0.76812(8) 0.0382(4) Uani 1 1 d . . . . .
C44 C -0.04264(18) 0.56868(6) 0.46833(9) 0.0386(4) Uani 1 1 d . . . . .
H44 H -0.097764 0.557682 0.433755 0.046 Uiso 1 1 calc R U . . .
C56 C -0.04184(19) 0.66250(5) 0.31846(9) 0.0378(4) Uani 1 1 d . . . . .
H56 H -0.107444 0.678079 0.297999 0.045 Uiso 1 1 calc R U . . .
C78 C -0.04557(16) 0.51917(6) 0.74026(9) 0.0353(4) Uani 1 1 d . . . . .
H78 H -0.111503 0.522217 0.764482 0.042 Uiso 1 1 calc R U . . .
C58 C -0.17074(17) 0.65105(6) 0.40578(9) 0.0382(4) Uani 1 1 d . . . . .
H58 H -0.154469 0.640881 0.450586 0.046 Uiso 1 1 calc R U . . .
C16 C 0.72482(18) 0.64579(6) 1.09286(10) 0.0395(4) Uani 1 1 d . . . . .
H16 H 0.708216 0.635270 1.048296 0.047 Uiso 1 1 calc R U . . .
C36 C 0.54721(18) 0.50245(5) 0.76556(9) 0.0374(4) Uani 1 1 d . . . . .
H36 H 0.614852 0.499975 0.742335 0.045 Uiso 1 1 calc R U . . .
C19 C 0.27629(18) 0.60084(7) 1.08457(9) 0.0450(5) Uani 1 1 d . . . . .
H19 H 0.283122 0.597139 1.038221 0.054 Uiso 1 1 calc R U . . .
C54 C 0.15974(19) 0.63505(6) 0.31936(9) 0.0398(4) Uani 1 1 d . . . . .
H54 H 0.232101 0.632027 0.299832 0.048 Uiso 1 1 calc R U . . .
C45 C -0.02271(17) 0.55556(5) 0.53279(8) 0.0359(4) Uani 1 1 d . . . . .
H45 H -0.062243 0.534661 0.549038 0.043 Uiso 1 1 calc R U . . .
C14 C 0.5917(2) 0.66556(6) 1.17447(9) 0.0411(4) Uani 1 1 d . . . . .
H14 H 0.661386 0.679339 1.195505 0.049 Uiso 1 1 calc R U . . .
C61 C 0.25742(18) 0.59107(6) 0.40666(9) 0.0412(4) Uani 1 1 d . . . . .
H61 H 0.245173 0.585332 0.451688 0.049 Uiso 1 1 calc R U . . .
C55 C 0.0632(2) 0.65750(6) 0.29025(9) 0.0413(4) Uani 1 1 d . . . . .
H55 H 0.069081 0.669555 0.250632 0.050 Uiso 1 1 calc R U . . .
C65 C 0.49237(19) 0.69702(6) 0.60530(9) 0.0394(4) Uani 1 1 d . . . . .
C23 C 0.3280(2) 0.72566(5) 0.86662(9) 0.0438(5) Uani 1 1 d . . . . .
C82 C 0.25276(17) 0.50490(5) 0.63175(9) 0.0354(4) Uani 1 1 d . . . . .
H82A H 0.224484 0.512035 0.586857 0.053 Uiso 1 1 calc R U . . .
H82B H 0.278546 0.478498 0.633755 0.053 Uiso 1 1 calc R U . . .
H82C H 0.323550 0.520708 0.649951 0.053 Uiso 1 1 calc R U . . .
C69 C 0.2852(2) 0.72114(5) 0.61583(9) 0.0387(4) Uani 1 1 d . . . . .
C12 C 0.3802(2) 0.64603(6) 1.16907(9) 0.0424(4) Uani 1 1 d . . . . .
H12 H 0.304266 0.646868 1.185963 0.051 Uiso 1 1 calc R U . . .
C42 C 0.62141(17) 0.56811(6) 0.79361(10) 0.0401(4) Uani 1 1 d . . . . .
H42A H 0.583227 0.587160 0.763085 0.060 Uiso 1 1 calc R U . . .
H42B H 0.697227 0.558455 0.779662 0.060 Uiso 1 1 calc R U . . .
H42C H 0.642769 0.579368 0.836407 0.060 Uiso 1 1 calc R U . . .
C40 C 0.24333(17) 0.51303(5) 0.87111(9) 0.0366(4) Uani 1 1 d . . . . .
H40A H 0.275025 0.522043 0.914618 0.055 Uiso 1 1 calc R U . . .
H40B H 0.204308 0.488377 0.873592 0.055 Uiso 1 1 calc R U . . .
H40C H 0.181457 0.530816 0.849579 0.055 Uiso 1 1 calc R U . . .
C73 C 0.5903(2) 0.66651(6) 0.61244(10) 0.0455(5) Uani 1 1 d . . . . .
H73 H 0.548281 0.642425 0.620791 0.055 Uiso 1 1 calc R U . . .
C84 C -0.07496(18) 0.58693(6) 0.70759(11) 0.0441(4) Uani 1 1 d . . . . .
H84A H -0.024851 0.603950 0.737923 0.066 Uiso 1 1 calc R U . . .
H84B H -0.156328 0.582972 0.720966 0.066 Uiso 1 1 calc R U . . .
H84C H -0.086911 0.597990 0.664446 0.066 Uiso 1 1 calc R U . . .
C13 C 0.4822(2) 0.66608(6) 1.19921(9) 0.0458(5) Uani 1 1 d . . . . .
H13 H 0.476475 0.680168 1.236918 0.055 Uiso 1 1 calc R U . . .
C27 C 0.1125(2) 0.71183(6) 0.88065(9) 0.0479(5) Uani 1 1 d . . . . .
C31 C 0.4535(2) 0.71428(6) 0.84959(10) 0.0473(5) Uani 1 1 d . . . . .
H31 H 0.445987 0.687665 0.834320 0.057 Uiso 1 1 calc R U . . .
C70 C 0.1571(2) 0.71709(6) 0.63525(10) 0.0463(5) Uani 1 1 d . . . . .
H70 H 0.150259 0.690846 0.651197 0.056 Uiso 1 1 calc R U . . .
C68 C 0.3192(2) 0.75540(6) 0.59142(11) 0.0533(6) Uani 1 1 d . . . . .
H68 H 0.260551 0.775408 0.585988 0.064 Uiso 1 1 calc R U . . .
C66 C 0.5206(2) 0.73224(7) 0.58199(12) 0.0560(6) Uani 1 1 d . . . . .
H66 H 0.600776 0.736402 0.570700 0.067 Uiso 1 1 calc R U . . .
C83 C -0.0286(2) 0.45184(6) 0.77732(10) 0.0501(5) Uani 1 1 d . . . . .
H83A H -0.014685 0.428204 0.755740 0.075 Uiso 1 1 calc R U . . .
H83B H -0.117411 0.454302 0.780275 0.075 Uiso 1 1 calc R U . . .
H83C H 0.020368 0.451927 0.820636 0.075 Uiso 1 1 calc R U . . .
B1 B 0.37343(17) 0.63793(5) 0.94514(8) 0.0252(3) Uani 1 1 d . . . . .
C59 C -0.2052(2) 0.69234(7) 0.41020(13) 0.0560(6) Uani 1 1 d . . . . .
H59A H -0.136848 0.705726 0.436884 0.084 Uiso 1 1 calc R U . . .
H59B H -0.281128 0.694523 0.429565 0.084 Uiso 1 1 calc R U . . .
H59C H -0.219828 0.703335 0.367007 0.084 Uiso 1 1 calc R U . . .
C26 C 0.1015(3) 0.74955(8) 0.89875(11) 0.0658(8) Uani 1 1 d . . . . .
H26 H 0.024648 0.758131 0.909544 0.079 Uiso 1 1 calc R U . . .
C28 C 0.0050(2) 0.68518(8) 0.87990(11) 0.0586(7) Uani 1 1 d . . . . .
H28 H 0.037929 0.659224 0.875808 0.070 Uiso 1 1 calc R U . . .
B2 B 0.19008(17) 0.63411(5) 0.54777(8) 0.0260(3) Uani 1 1 d . . . . .
C67 C 0.4352(3) 0.76084(7) 0.57510(13) 0.0637(8) Uani 1 1 d . . . . .
H67 H 0.456331 0.784501 0.558987 0.076 Uiso 1 1 calc R U . . .
C24 C 0.3111(3) 0.76263(6) 0.88603(11) 0.0586(7) Uani 1 1 d . . . . .
H24 H 0.378345 0.779902 0.888713 0.070 Uiso 1 1 calc R U . . .
C25 C 0.1995(3) 0.77435(7) 0.90120(11) 0.0686(9) Uani 1 1 d . . . . .
H25 H 0.189504 0.799698 0.913478 0.082 Uiso 1 1 calc R U . . .
C41 C 0.4853(3) 0.43574(6) 0.73448(11) 0.0595(7) Uani 1 1 d . . . . .
H41A H 0.430938 0.416502 0.748454 0.089 Uiso 1 1 calc R U . . .
H41B H 0.572480 0.427736 0.745275 0.089 Uiso 1 1 calc R U . . .
H41C H 0.464003 0.439238 0.687873 0.089 Uiso 1 1 calc R U . . .
C17 C 0.7770(3) 0.68549(8) 1.08840(14) 0.0630(6) Uani 1 1 d . . . . .
H17A H 0.716216 0.700895 1.060386 0.095 Uiso 1 1 calc R U . . .
H17B H 0.854880 0.684269 1.070564 0.095 Uiso 1 1 calc R U . . .
H17C H 0.793367 0.696703 1.131408 0.095 Uiso 1 1 calc R U . . .
C62 C 0.3856(2) 0.60940(7) 0.40996(12) 0.0553(6) Uani 1 1 d . . . . .
H62A H 0.402866 0.613627 0.366285 0.083 Uiso 1 1 calc R U . . .
H62B H 0.449548 0.592850 0.433171 0.083 Uiso 1 1 calc R U . . .
H62C H 0.386422 0.633484 0.432544 0.083 Uiso 1 1 calc R U . . .
C63 C 0.2519(2) 0.55382(7) 0.36984(13) 0.0578(6) Uani 1 1 d . . . . .
H63A H 0.172247 0.541331 0.371912 0.087 Uiso 1 1 calc R U . . .
H63B H 0.320684 0.537613 0.389236 0.087 Uiso 1 1 calc R U . . .
H63C H 0.259229 0.558718 0.324829 0.087 Uiso 1 1 calc R U . . .
C60 C -0.2793(2) 0.62849(9) 0.36841(14) 0.0634(7) Uani 1 1 d . . . . .
H60A H -0.297395 0.637733 0.324077 0.095 Uiso 1 1 calc R U . . .
H60B H -0.353360 0.631468 0.389056 0.095 Uiso 1 1 calc R U . . .
H60C H -0.256366 0.601878 0.368231 0.095 Uiso 1 1 calc R U . . .
C18 C 0.8208(2) 0.62017(8) 1.13316(14) 0.0614(6) Uani 1 1 d . . . . .
H18A H 0.836109 0.629088 1.177735 0.092 Uiso 1 1 calc R U . . .
H18B H 0.898981 0.620632 1.115551 0.092 Uiso 1 1 calc R U . . .
H18C H 0.788559 0.594430 1.131933 0.092 Uiso 1 1 calc R U . . .
C71 C 0.0518(2) 0.72280(9) 0.57831(12) 0.0629(7) Uani 1 1 d . . . . .
H71A H 0.054023 0.748647 0.562575 0.094 Uiso 1 1 calc R U . . .
H71B H -0.028726 0.718101 0.592210 0.094 Uiso 1 1 calc R U . . .
H71C H 0.062655 0.705296 0.543751 0.094 Uiso 1 1 calc R U . . .
C74 C 0.6916(3) 0.67406(9) 0.67027(13) 0.0665(7) Uani 1 1 d . . . . .
H74A H 0.733834 0.697744 0.663777 0.100 Uiso 1 1 calc R U . . .
H74B H 0.752372 0.653504 0.674777 0.100 Uiso 1 1 calc R U . . .
H74C H 0.653576 0.675778 0.709316 0.100 Uiso 1 1 calc R U . . .
C32 C 0.5575(3) 0.71560(8) 0.90822(13) 0.0626(6) Uani 1 1 d . . . . .
H32A H 0.565263 0.741238 0.925324 0.094 Uiso 1 1 calc R U . . .
H32B H 0.636561 0.707944 0.895355 0.094 Uiso 1 1 calc R U . . .
H32C H 0.537037 0.698476 0.941416 0.094 Uiso 1 1 calc R U . . .
C33 C 0.4927(3) 0.73801(8) 0.79526(12) 0.0692(8) Uani 1 1 d . . . . .
H33A H 0.429154 0.735948 0.756737 0.104 Uiso 1 1 calc R U . . .
H33B H 0.572740 0.728871 0.785610 0.104 Uiso 1 1 calc R U . . .
H33C H 0.501119 0.764338 0.808802 0.104 Uiso 1 1 calc R U . . .
C72 C 0.1397(3) 0.74374(8) 0.69017(13) 0.0736(8) Uani 1 1 d . . . . .
H72A H 0.200796 0.737689 0.728287 0.110 Uiso 1 1 calc R U . . .
H72B H 0.055232 0.740875 0.700283 0.110 Uiso 1 1 calc R U . . .
H72C H 0.151944 0.769708 0.677096 0.110 Uiso 1 1 calc R U . . .
C90 C 0.4939(3) 0.51224(8) 0.52802(12) 0.0644(6) Uani 1 1 d D U . . .
H90A H 0.484793 0.495832 0.564914 0.077 Uiso 1 1 calc R U . . .
H90B H 0.415727 0.526827 0.517400 0.077 Uiso 1 1 calc R U . . .
C30 C -0.0516(3) 0.68634(11) 0.94235(14) 0.0800(10) Uani 1 1 d . . . . .
H30A H 0.014929 0.683499 0.979388 0.120 Uiso 1 1 calc R U . . .
H30B H -0.111841 0.665835 0.942111 0.120 Uiso 1 1 calc R U . . .
H30C H -0.093913 0.710440 0.945300 0.120 Uiso 1 1 calc R U . . .
C75 C 0.6498(3) 0.66096(10) 0.55179(14) 0.0745(8) Uani 1 1 d . . . . .
H75A H 0.584302 0.656575 0.514787 0.112 Uiso 1 1 calc R U . . .
H75B H 0.706032 0.639262 0.557677 0.112 Uiso 1 1 calc R U . . .
H75C H 0.697192 0.683484 0.544171 0.112 Uiso 1 1 calc R U . . .
C87 C 0.0064(3) 0.51908(10) 0.9880(2) 0.1068(13) Uani 1 1 d D U . . .
H87A H 0.012610 0.535478 1.026339 0.128 Uiso 1 1 calc R U . . .
H87B H 0.089450 0.519770 0.974416 0.128 Uiso 1 1 calc R U . . .
C21 C 0.2838(3) 0.56172(10) 1.11658(15) 0.0821(10) Uani 1 1 d . . . . .
H21A H 0.365227 0.550415 1.114204 0.123 Uiso 1 1 calc R U . . .
H21B H 0.217606 0.545626 1.094117 0.123 Uiso 1 1 calc R U . . .
H21C H 0.273439 0.564289 1.161723 0.123 Uiso 1 1 calc R U . . .
C29 C -0.0978(3) 0.69167(13) 0.82212(15) 0.0928(13) Uani 1 1 d . . . . .
H29A H -0.132871 0.716876 0.824754 0.139 Uiso 1 1 calc R U . . .
H29B H -0.163752 0.672906 0.822337 0.139 Uiso 1 1 calc R U . . .
H29C H -0.062600 0.689381 0.782288 0.139 Uiso 1 1 calc R U . . .
C20 C 0.1518(2) 0.61895(13) 1.08723(18) 0.0990(13) Uani 1 1 d . U . . .
H20A H 0.139514 0.621201 1.132137 0.149 Uiso 1 1 calc R U . . .
H20B H 0.085250 0.603465 1.063551 0.149 Uiso 1 1 calc R U . . .
H20C H 0.149835 0.643977 1.067726 0.149 Uiso 1 1 calc R U . . .
C89 C 0.5981(4) 0.53928(10) 0.54936(18) 0.0899(10) Uani 1 1 d . U . . .
H89A H 0.677530 0.525199 0.558752 0.108 Uiso 1 1 calc R U . . .
H89B H 0.604832 0.556984 0.513848 0.108 Uiso 1 1 calc R U . . .
C85 C -0.0529(5) 0.57636(14) 0.9177(3) 0.141(2) Uani 1 1 d D U . . .
H85A H -0.075847 0.577861 0.870851 0.212 Uiso 1 1 calc R U . . .
H85B H 0.035387 0.582796 0.930021 0.212 Uiso 1 1 calc R U . . .
H85C H -0.104017 0.594019 0.937928 0.212 Uiso 1 1 calc R U . . .
C86 C -0.0744(4) 0.53824(16) 0.9390(3) 0.1391(17) Uani 1 1 d D U . . .
H86A H -0.157582 0.538404 0.952506 0.167 Uiso 1 1 calc R U . . .
H86B H -0.081794 0.522140 0.900295 0.167 Uiso 1 1 calc R U . . .
C88 C 0.5798(6) 0.56106(13) 0.6076(2) 0.143(2) Uani 1 1 d . U . . .
H88A H 0.505575 0.576956 0.597337 0.215 Uiso 1 1 calc R U . . .
H88B H 0.653038 0.576870 0.621353 0.215 Uiso 1 1 calc R U . . .
H88C H 0.568643 0.543671 0.642241 0.215 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
F1 B1 1.329(2) . ?
F2 B2 1.329(2) . ?
N4 C48 1.4203(19) . ?
N4 C51 1.4333(19) . ?
N4 B2 1.416(2) . ?
N1 C4 1.4109(19) . ?
N1 C1 1.3979(19) . ?
N1 B1 1.432(2) . ?
N2 C6 1.4170(19) . ?
N2 C9 1.4294(19) . ?
N2 B1 1.416(2) . ?
N3 C43 1.399(2) . ?
N3 C46 1.409(2) . ?
N3 B2 1.436(2) . ?
C34 C5 1.494(2) . ?
C34 C39 1.400(2) . ?
C34 C35 1.399(2) . ?
C48 C47 1.347(2) . ?
C48 C49 1.5219(19) . ?
C7 H7 1.0000 . ?
C7 C49 1.556(2) . ?
C7 C6 1.5213(19) . ?
C7 C8 1.510(2) . ?
C52 C57 1.409(2) . ?
C52 C53 1.405(3) . ?
C52 C43 1.489(2) . ?
C47 C76 1.496(2) . ?
C47 C46 1.440(2) . ?
C5 C4 1.444(2) . ?
C5 C6 1.346(2) . ?
C51 C64 1.490(2) . ?
C51 C50 1.333(2) . ?
C49 H49 1.0000 . ?
C49 C50 1.509(2) . ?
C10 C1 1.488(2) . ?
C10 C11 1.409(2) . ?
C10 C15 1.406(2) . ?
C4 C3 1.371(2) . ?
C79 C80 1.389(3) . ?
C79 C78 1.386(3) . ?
C79 C83 1.511(2) . ?
C9 C8 1.329(2) . ?
C9 C22 1.488(2) . ?
C76 C81 1.402(2) . ?
C76 C77 1.406(2) . ?
C1 C2 1.371(2) . ?
C81 C80 1.393(2) . ?
C81 C82 1.505(2) . ?
C77 C78 1.396(2) . ?
C77 C84 1.505(3) . ?
C64 C65 1.403(3) . ?
C64 C69 1.411(3) . ?
C57 C56 1.396(2) . ?
C57 C58 1.518(3) . ?
C50 H50 0.9500 . ?
C39 C38 1.392(2) . ?
C39 C40 1.505(2) . ?
C53 C54 1.399(3) . ?
C53 C61 1.517(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.418(2) . ?
C8 H8 0.9500 . ?
C43 C44 1.363(2) . ?
C35 C36 1.393(2) . ?
C35 C42 1.509(3) . ?
C46 C45 1.376(2) . ?
C3 H3 0.9500 . ?
C11 C19 1.523(3) . ?
C11 C12 1.390(3) . ?
C80 H80 0.9500 . ?
C15 C16 1.518(3) . ?
C15 C14 1.394(3) . ?
C22 C23 1.413(3) . ?
C22 C27 1.401(3) . ?
C38 H38 0.9500 . ?
C38 C37 1.384(3) . ?
C37 C36 1.385(3) . ?
C37 C41 1.510(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.419(2) . ?
C56 H56 0.9500 . ?
C56 C55 1.379(3) . ?
C78 H78 0.9500 . ?
C58 H58 1.0000 . ?
C58 C59 1.524(3) . ?
C58 C60 1.535(3) . ?
C16 H16 1.0000 . ?
C16 C17 1.532(3) . ?
C16 C18 1.535(3) . ?
C36 H36 0.9500 . ?
C19 H19 1.0000 . ?
C19 C21 1.544(4) . ?
C19 C20 1.507(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.382(3) . ?
C45 H45 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.373(3) . ?
C61 H61 1.0000 . ?
C61 C62 1.529(3) . ?
C61 C63 1.533(3) . ?
C55 H55 0.9500 . ?
C65 C73 1.511(3) . ?
C65 C66 1.399(3) . ?
C23 C31 1.519(3) . ?
C23 C24 1.399(3) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C69 C70 1.519(3) . ?
C69 C68 1.396(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C73 H73 1.0000 . ?
C73 C74 1.529(3) . ?
C73 C75 1.535(3) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C13 H13 0.9500 . ?
C27 C26 1.407(3) . ?
C27 C28 1.503(4) . ?
C31 H31 1.0000 . ?
C31 C32 1.535(3) . ?
C31 C33 1.537(3) . ?
C70 H70 1.0000 . ?
C70 C71 1.533(3) . ?
C70 C72 1.532(3) . ?
C68 H68 0.9500 . ?
C68 C67 1.373(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.370(4) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C25 1.378(5) . ?
C28 H28 1.0000 . ?
C28 C30 1.539(4) . ?
C28 C29 1.532(3) . ?
C67 H67 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.367(4) . ?
C25 H25 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C90 C90 1.491(5) 3_666 ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C89 1.499(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C87 C87 1.464(6) 3_567 ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C86 1.417(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C88 1.491(5) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C85 C86 1.460(5) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 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
C48 N4 C51 108.49(12) . . ?
B2 N4 C48 121.82(13) . . ?
B2 N4 C51 129.57(13) . . ?
C4 N1 B1 120.66(13) . . ?
C1 N1 C4 107.92(13) . . ?
C1 N1 B1 131.35(14) . . ?
C6 N2 C9 108.41(12) . . ?
B1 N2 C6 122.09(13) . . ?
B1 N2 C9 129.24(13) . . ?
C43 N3 C46 108.12(13) . . ?
C43 N3 B2 131.59(14) . . ?
C46 N3 B2 120.20(13) . . ?
C39 C34 C5 119.15(14) . . ?
C35 C34 C5 120.78(14) . . ?
C35 C34 C39 119.92(15) . . ?
N4 C48 C49 108.04(12) . . ?
C47 C48 N4 120.64(13) . . ?
C47 C48 C49 131.19(14) . . ?
C49 C7 H7 109.5 . . ?
C6 C7 H7 109.5 . . ?
C6 C7 C49 115.62(12) . . ?
C8 C7 H7 109.5 . . ?
C8 C7 C49 111.26(12) . . ?
C8 C7 C6 101.18(12) . . ?
C57 C52 C43 119.92(16) . . ?
C53 C52 C57 120.63(15) . . ?
C53 C52 C43 119.31(16) . . ?
C48 C47 C76 124.62(14) . . ?
C48 C47 C46 119.86(14) . . ?
C46 C47 C76 115.47(13) . . ?
C4 C5 C34 116.06(13) . . ?
C6 C5 C34 123.95(13) . . ?
C6 C5 C4 119.79(14) . . ?
N4 C51 C64 120.38(13) . . ?
C50 C51 N4 109.99(13) . . ?
C50 C51 C64 129.50(14) . . ?
C48 C49 C7 114.67(13) . . ?
C48 C49 H49 109.6 . . ?
C7 C49 H49 109.6 . . ?
C50 C49 C48 101.44(12) . . ?
C50 C49 C7 111.74(12) . . ?
C50 C49 H49 109.6 . . ?
C11 C10 C1 119.34(15) . . ?
C15 C10 C1 120.30(15) . . ?
C15 C10 C11 120.28(15) . . ?
N1 C4 C5 119.77(13) . . ?
C3 C4 N1 108.31(13) . . ?
C3 C4 C5 131.65(15) . . ?
N2 C6 C7 108.19(12) . . ?
C5 C6 N2 120.65(13) . . ?
C5 C6 C7 130.96(14) . . ?
C80 C79 C83 120.78(19) . . ?
C78 C79 C80 118.44(16) . . ?
C78 C79 C83 120.78(19) . . ?
N2 C9 C22 120.10(14) . . ?
C8 C9 N2 110.16(14) . . ?
C8 C9 C22 129.54(15) . . ?
C81 C76 C47 119.65(14) . . ?
C81 C76 C77 120.04(14) . . ?
C77 C76 C47 120.10(14) . . ?
N1 C1 C10 123.32(14) . . ?
C2 C1 N1 107.50(14) . . ?
C2 C1 C10 129.05(14) . . ?
C76 C81 C82 120.53(15) . . ?
C80 C81 C76 119.15(16) . . ?
C80 C81 C82 120.33(16) . . ?
C76 C77 C84 121.01(15) . . ?
C78 C77 C76 118.77(16) . . ?
C78 C77 C84 120.22(16) . . ?
C65 C64 C51 119.82(17) . . ?
C65 C64 C69 121.15(17) . . ?
C69 C64 C51 119.02(17) . . ?
C52 C57 C58 122.02(15) . . ?
C56 C57 C52 118.47(17) . . ?
C56 C57 C58 119.49(16) . . ?
C51 C50 C49 111.63(13) . . ?
C51 C50 H50 124.2 . . ?
C49 C50 H50 124.2 . . ?
C34 C39 C40 120.59(15) . . ?
C38 C39 C34 118.96(16) . . ?
C38 C39 C40 120.45(16) . . ?
C52 C53 C61 121.83(16) . . ?
C54 C53 C52 118.84(17) . . ?
C54 C53 C61 119.29(18) . . ?
C1 C2 H2 125.4 . . ?
C1 C2 C3 109.11(14) . . ?
C3 C2 H2 125.4 . . ?
C7 C8 H8 124.2 . . ?
C9 C8 C7 111.63(13) . . ?
C9 C8 H8 124.2 . . ?
N3 C43 C52 124.04(14) . . ?
C44 C43 N3 107.51(14) . . ?
C44 C43 C52 128.38(15) . . ?
C34 C35 C42 120.87(15) . . ?
C36 C35 C34 119.23(16) . . ?
C36 C35 C42 119.90(16) . . ?
N3 C46 C47 120.21(14) . . ?
C45 C46 N3 107.99(14) . . ?
C45 C46 C47 131.62(15) . . ?
C4 C3 C2 107.16(14) . . ?
C4 C3 H3 126.4 . . ?
C2 C3 H3 126.4 . . ?
C10 C11 C19 120.91(16) . . ?
C12 C11 C10 118.74(17) . . ?
C12 C11 C19 120.29(17) . . ?
C79 C80 C81 121.67(16) . . ?
C79 C80 H80 119.2 . . ?
C81 C80 H80 119.2 . . ?
C10 C15 C16 121.66(16) . . ?
C14 C15 C10 118.65(17) . . ?
C14 C15 C16 119.69(17) . . ?
C23 C22 C9 118.92(18) . . ?
C27 C22 C9 119.47(19) . . ?
C27 C22 C23 121.59(18) . . ?
C39 C38 H38 119.1 . . ?
C37 C38 C39 121.88(17) . . ?
C37 C38 H38 119.1 . . ?
C38 C37 C36 118.38(16) . . ?
C38 C37 C41 120.1(2) . . ?
C36 C37 C41 121.5(2) . . ?
C43 C44 H44 125.3 . . ?
C43 C44 C45 109.30(15) . . ?
C45 C44 H44 125.3 . . ?
C57 C56 H56 119.4 . . ?
C55 C56 C57 121.10(18) . . ?
C55 C56 H56 119.4 . . ?
C79 C78 C77 121.89(17) . . ?
C79 C78 H78 119.1 . . ?
C77 C78 H78 119.1 . . ?
C57 C58 H58 107.4 . . ?
C57 C58 C59 113.02(16) . . ?
C57 C58 C60 110.15(18) . . ?
C59 C58 H58 107.4 . . ?
C59 C58 C60 111.1(2) . . ?
C60 C58 H58 107.4 . . ?
C15 C16 H16 107.5 . . ?
C15 C16 C17 112.86(18) . . ?
C15 C16 C18 110.26(18) . . ?
C17 C16 H16 107.5 . . ?
C17 C16 C18 110.94(19) . . ?
C18 C16 H16 107.5 . . ?
C35 C36 H36 119.2 . . ?
C37 C36 C35 121.60(17) . . ?
C37 C36 H36 119.2 . . ?
C11 C19 H19 107.5 . . ?
C11 C19 C21 109.81(17) . . ?
C21 C19 H19 107.5 . . ?
C20 C19 C11 113.5(2) . . ?
C20 C19 H19 107.5 . . ?
C20 C19 C21 110.8(3) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 C53 120.62(18) . . ?
C55 C54 H54 119.7 . . ?
C46 C45 C44 107.07(15) . . ?
C46 C45 H45 126.5 . . ?
C44 C45 H45 126.5 . . ?
C15 C14 H14 119.3 . . ?
C13 C14 C15 121.35(18) . . ?
C13 C14 H14 119.3 . . ?
C53 C61 H61 107.6 . . ?
C53 C61 C62 112.55(19) . . ?
C53 C61 C63 110.44(16) . . ?
C62 C61 H61 107.6 . . ?
C62 C61 C63 110.72(19) . . ?
C63 C61 H61 107.6 . . ?
C56 C55 C54 120.31(17) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C64 C65 C73 122.68(16) . . ?
C66 C65 C64 118.0(2) . . ?
C66 C65 C73 119.3(2) . . ?
C22 C23 C31 123.02(17) . . ?
C24 C23 C22 118.0(2) . . ?
C24 C23 C31 119.0(2) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C64 C69 C70 122.93(16) . . ?
C68 C69 C64 117.8(2) . . ?
C68 C69 C70 119.3(2) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.15(18) . . ?
C13 C12 H12 119.4 . . ?
C35 C42 H42A 109.5 . . ?
C35 C42 H42B 109.5 . . ?
C35 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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 . . ?
C65 C73 H73 107.5 . . ?
C65 C73 C74 110.98(19) . . ?
C65 C73 C75 113.2(2) . . ?
C74 C73 H73 107.5 . . ?
C74 C73 C75 109.9(2) . . ?
C75 C73 H73 107.5 . . ?
C77 C84 H84A 109.5 . . ?
C77 C84 H84B 109.5 . . ?
C77 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C14 C13 C12 119.81(17) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C22 C27 C26 117.3(3) . . ?
C22 C27 C28 122.26(19) . . ?
C26 C27 C28 120.4(2) . . ?
C23 C31 H31 107.4 . . ?
C23 C31 C32 111.97(19) . . ?
C23 C31 C33 113.3(2) . . ?
C32 C31 H31 107.4 . . ?
C32 C31 C33 109.0(2) . . ?
C33 C31 H31 107.4 . . ?
C69 C70 H70 107.5 . . ?
C69 C70 C71 112.19(19) . . ?
C69 C70 C72 112.0(2) . . ?
C71 C70 H70 107.5 . . ?
C72 C70 H70 107.5 . . ?
C72 C70 C71 110.0(2) . . ?
C69 C68 H68 119.2 . . ?
C67 C68 C69 121.5(2) . . ?
C67 C68 H68 119.2 . . ?
C65 C66 H66 119.3 . . ?
C67 C66 C65 121.4(2) . . ?
C67 C66 H66 119.3 . . ?
C79 C83 H83A 109.5 . . ?
C79 C83 H83B 109.5 . . ?
C79 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
F1 B1 N1 121.02(14) . . ?
F1 B1 N2 122.32(15) . . ?
N2 B1 N1 116.65(14) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C27 C26 H26 119.2 . . ?
C25 C26 C27 121.6(3) . . ?
C25 C26 H26 119.2 . . ?
C27 C28 H28 107.2 . . ?
C27 C28 C30 113.0(2) . . ?
C27 C28 C29 112.3(3) . . ?
C30 C28 H28 107.2 . . ?
C29 C28 H28 107.2 . . ?
C29 C28 C30 109.6(2) . . ?
F2 B2 N4 122.06(15) . . ?
F2 B2 N3 120.90(14) . . ?
N4 B2 N3 117.03(14) . . ?
C68 C67 H67 119.9 . . ?
C66 C67 C68 120.14(19) . . ?
C66 C67 H67 119.9 . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.2(3) . . ?
C25 C24 H24 119.4 . . ?
C26 C25 H25 119.9 . . ?
C24 C25 C26 120.3(2) . . ?
C24 C25 H25 119.9 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
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 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C90 C90 H90A 108.0 3_666 . ?
C90 C90 H90B 108.0 3_666 . ?
C90 C90 C89 117.0(3) 3_666 . ?
H90A C90 H90B 107.3 . . ?
C89 C90 H90A 108.0 . . ?
C89 C90 H90B 108.0 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C87 C87 H87A 105.3 3_567 . ?
C87 C87 H87B 105.3 3_567 . ?
H87A C87 H87B 106.0 . . ?
C86 C87 C87 128.1(4) . 3_567 ?
C86 C87 H87A 105.3 . . ?
C86 C87 H87B 105.3 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C90 C89 H89A 109.0 . . ?
C90 C89 H89B 109.0 . . ?
H89A C89 H89B 107.8 . . ?
C88 C89 C90 112.8(4) . . ?
C88 C89 H89A 109.0 . . ?
C88 C89 H89B 109.0 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C86 C85 H85A 109.5 . . ?
C86 C85 H85B 109.5 . . ?
C86 C85 H85C 109.5 . . ?
C87 C86 C85 124.1(4) . . ?
C87 C86 H86A 106.3 . . ?
C87 C86 H86B 106.3 . . ?
C85 C86 H86A 106.3 . . ?
C85 C86 H86B 106.3 . . ?
H86A C86 H86B 106.4 . . ?
C89 C88 H88A 109.5 . . ?
C89 C88 H88B 109.5 . . ?
C89 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 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
N4 C48 C47 C76 -179.12(14) . . . . ?
N4 C48 C47 C46 3.7(2) . . . . ?
N4 C48 C49 C7 124.33(13) . . . . ?
N4 C48 C49 C50 3.75(16) . . . . ?
N4 C51 C64 C65 -113.73(18) . . . . ?
N4 C51 C64 C69 67.3(2) . . . . ?
N4 C51 C50 C49 -3.96(19) . . . . ?
N1 C4 C3 C2 0.28(19) . . . . ?
N1 C1 C2 C3 -0.8(2) . . . . ?
N2 C9 C8 C7 -3.6(2) . . . . ?
N2 C9 C22 C23 69.2(2) . . . . ?
N2 C9 C22 C27 -112.14(19) . . . . ?
N3 C43 C44 C45 0.1(2) . . . . ?
N3 C46 C45 C44 1.1(2) . . . . ?
C34 C5 C4 N1 -173.27(13) . . . . ?
C34 C5 C4 C3 -0.1(3) . . . . ?
C34 C5 C6 N2 178.19(14) . . . . ?
C34 C5 C6 C7 4.0(3) . . . . ?
C34 C39 C38 C37 -0.2(2) . . . . ?
C34 C35 C36 C37 -0.9(3) . . . . ?
C48 N4 C51 C64 -169.70(15) . . . . ?
C48 N4 C51 C50 6.43(19) . . . . ?
C48 N4 B2 F2 -174.48(15) . . . . ?
C48 N4 B2 N3 4.1(2) . . . . ?
C48 C47 C76 C81 -91.8(2) . . . . ?
C48 C47 C76 C77 93.5(2) . . . . ?
C48 C47 C46 N3 0.5(2) . . . . ?
C48 C47 C46 C45 174.88(19) . . . . ?
C48 C49 C50 C51 0.12(18) . . . . ?
C7 C49 C50 C51 -122.51(15) . . . . ?
C52 C57 C56 C55 -1.1(3) . . . . ?
C52 C57 C58 C59 131.21(19) . . . . ?
C52 C57 C58 C60 -103.8(2) . . . . ?
C52 C53 C54 C55 0.0(3) . . . . ?
C52 C53 C61 C62 -133.51(19) . . . . ?
C52 C53 C61 C63 102.2(2) . . . . ?
C52 C43 C44 C45 176.89(19) . . . . ?
C47 C48 C49 C7 -59.8(2) . . . . ?
C47 C48 C49 C50 179.57(17) . . . . ?
C47 C76 C81 C80 -175.82(14) . . . . ?
C47 C76 C81 C82 4.3(2) . . . . ?
C47 C76 C77 C78 176.76(15) . . . . ?
C47 C76 C77 C84 -2.8(2) . . . . ?
C47 C46 C45 C44 -173.82(19) . . . . ?
C5 C34 C39 C38 -176.88(14) . . . . ?
C5 C34 C39 C40 2.5(2) . . . . ?
C5 C34 C35 C36 177.32(15) . . . . ?
C5 C34 C35 C42 -2.0(2) . . . . ?
C5 C4 C3 C2 -173.47(17) . . . . ?
C51 N4 C48 C47 177.45(14) . . . . ?
C51 N4 C48 C49 -6.20(17) . . . . ?
C51 N4 B2 F2 1.1(3) . . . . ?
C51 N4 B2 N3 179.67(15) . . . . ?
C51 C64 C65 C73 0.2(3) . . . . ?
C51 C64 C65 C66 -178.58(17) . . . . ?
C51 C64 C69 C70 0.6(2) . . . . ?
C51 C64 C69 C68 179.43(16) . . . . ?
C49 C48 C47 C76 5.5(3) . . . . ?
C49 C48 C47 C46 -171.67(15) . . . . ?
C49 C7 C6 N2 124.64(13) . . . . ?
C49 C7 C6 C5 -60.6(2) . . . . ?
C49 C7 C8 C9 -123.81(15) . . . . ?
C10 C1 C2 C3 174.98(17) . . . . ?
C10 C11 C19 C21 89.3(2) . . . . ?
C10 C11 C19 C20 -146.0(2) . . . . ?
C10 C11 C12 C13 -1.0(3) . . . . ?
C10 C15 C16 C17 133.1(2) . . . . ?
C10 C15 C16 C18 -102.2(2) . . . . ?
C10 C15 C14 C13 -1.6(3) . . . . ?
C4 N1 C1 C10 -175.11(15) . . . . ?
C4 N1 C1 C2 1.01(18) . . . . ?
C4 N1 B1 F1 178.19(15) . . . . ?
C4 N1 B1 N2 -0.1(2) . . . . ?
C4 C5 C6 N2 3.5(2) . . . . ?
C4 C5 C6 C7 -170.73(15) . . . . ?
C6 N2 C9 C8 6.48(19) . . . . ?
C6 N2 C9 C22 -168.94(16) . . . . ?
C6 N2 B1 F1 -172.77(15) . . . . ?
C6 N2 B1 N1 5.5(2) . . . . ?
C6 C7 C49 C48 171.28(12) . . . . ?
C6 C7 C49 C50 -74.01(16) . . . . ?
C6 C7 C8 C9 -0.45(18) . . . . ?
C6 C5 C4 N1 1.9(2) . . . . ?
C6 C5 C4 C3 175.03(17) . . . . ?
C9 N2 C6 C7 -6.62(17) . . . . ?
C9 N2 C6 C5 177.99(14) . . . . ?
C9 N2 B1 F1 0.7(3) . . . . ?
C9 N2 B1 N1 178.93(15) . . . . ?
C9 C22 C23 C31 -2.3(3) . . . . ?
C9 C22 C23 C24 177.61(16) . . . . ?
C9 C22 C27 C26 -176.64(17) . . . . ?
C9 C22 C27 C28 3.4(3) . . . . ?
C76 C47 C46 N3 -176.97(14) . . . . ?
C76 C47 C46 C45 -2.5(3) . . . . ?
C76 C81 C80 C79 -0.8(2) . . . . ?
C76 C77 C78 C79 -1.2(3) . . . . ?
C1 N1 C4 C5 173.83(14) . . . . ?
C1 N1 C4 C3 -0.80(18) . . . . ?
C1 N1 B1 F1 1.5(3) . . . . ?
C1 N1 B1 N2 -176.74(15) . . . . ?
C1 C10 C11 C19 -0.8(2) . . . . ?
C1 C10 C11 C12 176.31(16) . . . . ?
C1 C10 C15 C16 4.2(2) . . . . ?
C1 C10 C15 C14 -175.02(16) . . . . ?
C1 C2 C3 C4 0.3(2) . . . . ?
C81 C76 C77 C78 2.1(2) . . . . ?
C81 C76 C77 C84 -177.43(16) . . . . ?
C77 C76 C81 C80 -1.1(2) . . . . ?
C77 C76 C81 C82 178.99(15) . . . . ?
C64 C51 C50 C49 171.72(17) . . . . ?
C64 C65 C73 C74 -104.7(2) . . . . ?
C64 C65 C73 C75 131.2(2) . . . . ?
C64 C65 C66 C67 -0.7(3) . . . . ?
C64 C69 C70 C71 -119.3(2) . . . . ?
C64 C69 C70 C72 116.4(2) . . . . ?
C64 C69 C68 C67 -1.0(3) . . . . ?
C57 C52 C53 C54 -1.3(2) . . . . ?
C57 C52 C53 C61 -178.87(16) . . . . ?
C57 C52 C43 N3 -111.09(19) . . . . ?
C57 C52 C43 C44 72.6(3) . . . . ?
C57 C56 C55 C54 -0.2(3) . . . . ?
C50 C51 C64 C65 71.0(2) . . . . ?
C50 C51 C64 C69 -108.0(2) . . . . ?
C39 C34 C5 C4 86.47(17) . . . . ?
C39 C34 C5 C6 -88.43(19) . . . . ?
C39 C34 C35 C36 1.8(2) . . . . ?
C39 C34 C35 C42 -177.52(15) . . . . ?
C39 C38 C37 C36 1.1(3) . . . . ?
C39 C38 C37 C41 -179.04(17) . . . . ?
C53 C52 C57 C56 1.8(2) . . . . ?
C53 C52 C57 C58 -179.75(16) . . . . ?
C53 C52 C43 N3 73.1(2) . . . . ?
C53 C52 C43 C44 -103.1(2) . . . . ?
C53 C54 C55 C56 0.8(3) . . . . ?
C8 C7 C49 C48 -74.06(16) . . . . ?
C8 C7 C49 C50 40.65(17) . . . . ?
C8 C7 C6 N2 4.33(16) . . . . ?
C8 C7 C6 C5 179.08(16) . . . . ?
C8 C9 C22 C23 -105.2(2) . . . . ?
C8 C9 C22 C27 73.4(3) . . . . ?
C43 N3 C46 C47 174.55(15) . . . . ?
C43 N3 C46 C45 -1.1(2) . . . . ?
C43 N3 B2 F2 2.6(3) . . . . ?
C43 N3 B2 N4 -175.99(17) . . . . ?
C43 C52 C57 C56 -173.87(15) . . . . ?
C43 C52 C57 C58 4.5(2) . . . . ?
C43 C52 C53 C54 174.44(16) . . . . ?
C43 C52 C53 C61 -3.1(2) . . . . ?
C43 C44 C45 C46 -0.8(2) . . . . ?
C35 C34 C5 C4 -89.05(18) . . . . ?
C35 C34 C5 C6 96.05(19) . . . . ?
C35 C34 C39 C38 -1.3(2) . . . . ?
C35 C34 C39 C40 178.05(14) . . . . ?
C46 N3 C43 C52 -176.37(16) . . . . ?
C46 N3 C43 C44 0.6(2) . . . . ?
C46 N3 B2 F2 178.68(15) . . . . ?
C46 N3 B2 N4 0.1(2) . . . . ?
C46 C47 C76 C81 85.50(18) . . . . ?
C46 C47 C76 C77 -89.17(18) . . . . ?
C11 C10 C1 N1 72.6(2) . . . . ?
C11 C10 C1 C2 -102.6(2) . . . . ?
C11 C10 C15 C16 -179.14(16) . . . . ?
C11 C10 C15 C14 1.7(3) . . . . ?
C11 C12 C13 C14 1.1(3) . . . . ?
C80 C79 C78 C77 -0.6(3) . . . . ?
C15 C10 C1 N1 -110.69(18) . . . . ?
C15 C10 C1 C2 74.1(2) . . . . ?
C15 C10 C11 C19 -177.48(17) . . . . ?
C15 C10 C11 C12 -0.4(3) . . . . ?
C15 C14 C13 C12 0.2(3) . . . . ?
C22 C9 C8 C7 171.26(18) . . . . ?
C22 C23 C31 C32 -114.2(2) . . . . ?
C22 C23 C31 C33 122.0(2) . . . . ?
C22 C23 C24 C25 -0.6(3) . . . . ?
C22 C27 C26 C25 -1.4(3) . . . . ?
C22 C27 C28 C30 130.7(2) . . . . ?
C22 C27 C28 C29 -104.8(2) . . . . ?
C38 C37 C36 C35 -0.6(3) . . . . ?
C56 C57 C58 C59 -50.4(2) . . . . ?
C56 C57 C58 C60 74.6(2) . . . . ?
C78 C79 C80 C81 1.6(2) . . . . ?
C58 C57 C56 C55 -179.55(18) . . . . ?
C16 C15 C14 C13 179.22(18) . . . . ?
C19 C11 C12 C13 176.08(19) . . . . ?
C54 C53 C61 C62 48.9(2) . . . . ?
C54 C53 C61 C63 -75.4(2) . . . . ?
C14 C15 C16 C17 -47.7(3) . . . . ?
C14 C15 C16 C18 77.0(2) . . . . ?
C61 C53 C54 C55 177.61(18) . . . . ?
C65 C64 C69 C70 -178.36(17) . . . . ?
C65 C64 C69 C68 0.5(3) . . . . ?
C65 C66 C67 C68 0.3(4) . . . . ?
C23 C22 C27 C26 2.0(3) . . . . ?
C23 C22 C27 C28 -177.96(18) . . . . ?
C23 C24 C25 C26 1.2(3) . . . . ?
C82 C81 C80 C79 179.10(15) . . . . ?
C69 C64 C65 C73 179.11(17) . . . . ?
C69 C64 C65 C66 0.3(3) . . . . ?
C69 C68 C67 C66 0.6(4) . . . . ?
C12 C11 C19 C21 -87.7(3) . . . . ?
C12 C11 C19 C20 36.9(3) . . . . ?
C42 C35 C36 C37 178.47(17) . . . . ?
C40 C39 C38 C37 -179.54(16) . . . . ?
C73 C65 C66 C67 -179.6(2) . . . . ?
C84 C77 C78 C79 178.31(17) . . . . ?
C27 C22 C23 C31 179.07(17) . . . . ?
C27 C22 C23 C24 -1.0(3) . . . . ?
C27 C26 C25 C24 -0.2(4) . . . . ?
C31 C23 C24 C25 179.3(2) . . . . ?
C70 C69 C68 C67 177.9(2) . . . . ?
C68 C69 C70 C71 61.9(3) . . . . ?
C68 C69 C70 C72 -62.4(2) . . . . ?
C66 C65 C73 C74 74.1(3) . . . . ?
C66 C65 C73 C75 -50.0(3) . . . . ?
C83 C79 C80 C81 -177.48(16) . . . . ?
C83 C79 C78 C77 178.49(17) . . . . ?
B1 N1 C4 C5 -3.5(2) . . . . ?
B1 N1 C4 C3 -178.17(15) . . . . ?
B1 N1 C1 C10 1.9(3) . . . . ?
B1 N1 C1 C2 177.99(17) . . . . ?
B1 N2 C6 C7 168.03(14) . . . . ?
B1 N2 C6 C5 -7.4(2) . . . . ?
B1 N2 C9 C8 -167.67(17) . . . . ?
B1 N2 C9 C22 16.9(3) . . . . ?
C26 C27 C28 C30 -49.3(3) . . . . ?
C26 C27 C28 C29 75.3(3) . . . . ?
C28 C27 C26 C25 178.6(2) . . . . ?
B2 N4 C48 C47 -6.2(2) . . . . ?
B2 N4 C48 C49 170.19(14) . . . . ?
B2 N4 C51 C64 14.3(3) . . . . ?
B2 N4 C51 C50 -169.59(17) . . . . ?
B2 N3 C43 C52 0.0(3) . . . . ?
B2 N3 C43 C44 177.00(18) . . . . ?
B2 N3 C46 C47 -2.4(2) . . . . ?
B2 N3 C46 C45 -177.97(16) . . . . ?
C24 C23 C31 C32 65.9(2) . . . . ?
C24 C23 C31 C33 -57.9(3) . . . . ?
C41 C37 C36 C35 179.59(18) . . . . ?
C90 C90 C89 C88 -177.2(4) 3_666 . . . ?
C87 C87 C86 C85 -179.2(7) 3_567 . . . ?

_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 2277695'
loop_
_audit_author_name
_audit_author_address
'Jamie Hicks'
;Australian National University
Australia
;
_audit_update_record             
;
2023-06-29 deposited with the CCDC.	2023-07-14 downloaded from the CCDC.
;
_audit_creation_date             2023-06-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H98.545 B2 Br1.455 N4 O0.545, C3 H7'
_chemical_formula_sum            'C87 H105.54 B2 Br1.46 N4 O0.55'
_chemical_formula_weight         1353.90
_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'
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                   11.6625(4)
_cell_length_b                   13.5508(5)
_cell_length_c                   25.3021(12)
_cell_angle_alpha                82.352(3)
_cell_angle_beta                 77.952(4)
_cell_angle_gamma                85.009(3)
_cell_volume                     3868.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6761
_cell_measurement_temperature    149.98(10)
_cell_measurement_theta_max      73.2980
_cell_measurement_theta_min      3.9360
_shelx_estimated_absorpt_T_max   0.912
_shelx_estimated_absorpt_T_min   0.794
_exptl_absorpt_coefficient_mu    1.344
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85259
_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    1.162
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1442
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            18726
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.710
_diffrn_reflns_theta_min         3.565
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00  25.00   1.00    3.00    --  -36.95  57.00 -30.00   79
  2  ω      6.00  76.00   1.00    3.00    --   36.95 -99.00 120.00   70
  3  ω     30.00  95.00   1.00    3.00    --   36.95  38.00-180.00   65
  4  ω     44.00 108.00   1.00    3.00    --   36.95  19.00 120.00   64
  5  ω     21.00  54.00   1.00    3.00    --   36.95 -57.00   0.00   33
  6  ω     23.00 100.00   1.00    3.00    --   36.95  57.00-120.00   77
  7  ω     62.00  89.00   1.00    3.00    --   36.95-125.00 -30.00   27
  8  ω      7.00  74.00   1.00    3.00    --   36.95 -99.00 -30.00   67
  9  ω     32.00  61.00   1.00    3.00    --   36.95-125.00 -30.00   29
 10  ω    -30.00  12.00   1.00    3.00    --   36.95 -57.00   0.00   42
 11  ω      9.00  42.00   1.00    3.00    --   36.95  19.00 120.00   33
 12  ω     42.00 129.00   1.00   12.00    --  111.00 -38.00   0.00   87
 13  ω     64.00 109.00   1.00   12.00    --  111.00-111.00-180.00   45
 14  ω     57.00 125.00   1.00   12.00    --  111.00 -50.00-150.00   68
 15  ω     77.00 109.00   1.00   12.00    --  111.00-111.00 -90.00   32
 16  ω     48.00 108.00   1.00   12.00    --  111.00 -77.00  60.00   60
 17  ω     52.00 109.00   1.00   12.00    --  111.00-111.00  60.00   57
 18  ω     43.00  70.00   1.00   12.00    --  111.00-111.00 -90.00   27
 19  ω     62.00 130.00   1.00   12.00    --  111.00 -38.00 -90.00   68
 20  ω     44.00 127.00   1.00   12.00    --  111.00 -38.00  90.00   83
 21  ω     54.00 122.00   1.00   12.00    --  111.00 -64.00 150.00   68
 22  ω     99.00 168.00   1.00   12.00    --  111.00  25.00   0.00   69
 23  ω     44.00 130.00   1.00   12.00    --  111.00 -77.00 -90.00   86
 24  ω     41.00 157.00   1.00   12.00    --  111.00 -12.00 150.00  116
;
_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                16107
_reflns_number_total             18726
_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 1.5 (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    ?
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     950
_refine_ls_number_reflns         18726
_refine_ls_number_restraints     161
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.029
_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)+(0.0783P)²+0.7837P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1290
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5324(7)
 0.4676(7)
2. 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, All O(H) groups
3. Restrained distances
 C15-C16 = C16-C17 = C16-C18
 1.53 with sigma of 0.008
 C15-C16A = C16A-C17A = C16A-C18A
 1.53 with sigma of 0.008
 C23-C31 = C31-C32 = C31-C33
 1.53 with sigma of 0.008
 C23-C31A = C31A-C32A = C31A-C33A
 1.53 with sigma of 0.008
 C37-C41
 1.53 with sigma of 0.008
 C17-C18
 2.5 with sigma of 0.008
 C17A-C18A
 2.5 with sigma of 0.008
 C32-C33
 2.5 with sigma of 0.008
 C32A-C33A
 2.5 with sigma of 0.008
4. Uiso/Uaniso restraints and constraints
C16 \\sim C17 \\sim C18 \\sim C16A \\sim C17A \\sim C18A: within 2A with sigma
of 0.005 and sigma for terminal atoms of 0.01 within 2A
C31 \\sim C32 \\sim C33 \\sim C31A \\sim C32A \\sim C33A: within 2A with sigma
of 0.005 and sigma for terminal atoms of 0.01 within 2A
Uanis(C41) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O1) = Uanis(Br1)
Uanis(O2) = Uanis(Br2)
5. Others
 Sof(O1)=Sof(H1)=1-FVAR(1)
 Sof(Br1)=FVAR(1)
 Sof(O2)=Sof(H2A)=1-FVAR(2)
 Sof(Br2)=FVAR(2)
 Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C17A)=Sof(H17D)=Sof(H17E)=
 Sof(H17F)=Sof(C16A)=Sof(H16A)=1-FVAR(3)
 Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18)=Sof(H18A)=
 Sof(H18B)=Sof(H18C)=FVAR(3)
 Sof(C33A)=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C32A)=Sof(H32D)=Sof(H32E)=
 Sof(H32F)=Sof(C31A)=Sof(H31A)=1-FVAR(4)
 Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33)=Sof(H33A)=
 Sof(H33B)=Sof(H33C)=FVAR(4)
6.a Ternary CH refined with riding coordinates:
 C45(H45), C7(H7), C28(H28), C61(H61), C70(H70), C19(H19), C58(H58), C73(H73),
 C31(H31), C16(H16), C16A(H16A), C31A(H31A)
6.b Secondary CH2 refined with riding coordinates:
 C87(H87A,H87B), C86(H86A,H86B)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C78(H78), C44(H44), C2(H2), C66(H66), C68(H68), C67(H67),
 C50(H50), C49(H49), C13(H13), C80(H80), C14(H14), C12(H12), C55(H55), C56(H56),
  C24(H24), C25(H25), C26(H26), C54(H54), C38(H38), C36(H36)
6.d Idealised Me refined as rotating group:
 C82(H82A,H82B,H82C), C84(H84A,H84B,H84C), C40(H40A,H40B,H40C), C42(H42A,H42B,
 H42C), C62(H62A,H62B,H62C), C21(H21A,H21B,H21C), C83(H83A,H83B,H83C), C60(H60A,
 H60B,H60C), C29(H29A,H29B,H29C), C20(H20A,H20B,H20C), C74(H74A,H74B,H74C),
 C30(H30A,H30B,H30C), C75(H75A,H75B,H75C), C63(H63A,H63B,H63C), C72(H72A,H72B,
 H72C), C71(H71A,H71B,H71C), C32(H32A,H32B,H32C), C85(H85A,H85B,H85C), C17(H17A,
 H17B,H17C), C18(H18A,H18B,H18C), C59(H59A,H59B,H59C), C33(H33A,H33B,H33C),
 C18A(H18D,H18E,H18F), C17A(H17D,H17E,H17F), C33A(H33D,H33E,H33F), C32A(H32D,
 H32E,H32F), C41(H41A,H41B,H41C)
6.e Idealised tetrahedral OH refined as rotating group:
 O2(H2A), O1(H1)
;
_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 0.13216(4) 0.19203(4) 0.75137(2) 0.0350(2) Uani 0.735(2) 1 d . . P A 1
Br1 Br 0.47399(4) 0.78489(5) 0.57311(2) 0.0436(2) Uani 0.720(2) 1 d . . P B 1
N3 N 0.1993(2) 0.37395(16) 0.78584(8) 0.0186(4) Uani 1 1 d . . . . .
N2 N 0.3688(2) 0.71326(17) 0.68554(9) 0.0203(5) Uani 1 1 d . . . . .
N4 N -0.0037(2) 0.33415(16) 0.82212(9) 0.0194(4) Uani 1 1 d . . . . .
N1 N 0.5613(2) 0.77850(18) 0.67420(9) 0.0222(5) Uani 1 1 d . . . . .
C11 C 0.7329(3) 0.9135(2) 0.55891(11) 0.0301(7) Uani 1 1 d . . . . .
C6 C 0.3692(2) 0.68597(18) 0.74190(10) 0.0181(5) Uani 1 1 d . . . . .
C48 C -0.0181(2) 0.41711(19) 0.85194(10) 0.0201(5) Uani 1 1 d . . . . .
C52 C 0.3820(2) 0.27001(19) 0.74678(11) 0.0213(5) Uani 1 1 d . . . . .
C47 C 0.0758(2) 0.48249(19) 0.84553(10) 0.0181(5) Uani 1 1 d . . . . .
C77 C -0.0156(3) 0.6492(2) 0.87248(11) 0.0259(6) Uani 1 1 d . . . . .
C5 C 0.4513(2) 0.71617(19) 0.76510(10) 0.0188(5) Uani 1 1 d . . . . .
C45 C 0.2868(2) 0.52229(19) 0.79464(10) 0.0186(5) Uani 1 1 d . . . . .
H45 H 0.317527 0.528575 0.828034 0.022 Uiso 1 1 calc R U . . .
C34 C 0.4426(3) 0.6988(2) 0.82520(10) 0.0223(6) Uani 1 1 d . . . . .
C43 C 0.3218(2) 0.3679(2) 0.75984(10) 0.0198(5) Uani 1 1 d . . . . .
C3 C 0.6457(3) 0.8034(2) 0.74345(11) 0.0256(6) Uani 1 1 d . . . . .
H3 H 0.659433 0.806852 0.778860 0.031 Uiso 1 1 calc R U . . .
C46 C 0.1782(2) 0.46249(19) 0.81151(10) 0.0184(5) Uani 1 1 d . . . . .
C8 C 0.1986(2) 0.6368(2) 0.72047(11) 0.0221(5) Uani 1 1 d . . . . .
H8 H 0.126523 0.607801 0.721980 0.027 Uiso 1 1 calc R U . . .
C4 C 0.5494(3) 0.7673(2) 0.73152(10) 0.0212(5) Uani 1 1 d . . . . .
C69 C -0.1761(3) 0.2070(2) 0.76294(12) 0.0259(6) Uani 1 1 d . . . . .
C27 C 0.1516(3) 0.8365(2) 0.63612(12) 0.0275(6) Uani 1 1 d . . . . .
C51 C -0.1116(2) 0.2889(2) 0.83400(11) 0.0214(5) Uani 1 1 d . . . . .
C65 C -0.1322(3) 0.1055(2) 0.84459(12) 0.0280(6) Uani 1 1 d . . . . .
C22 C 0.2045(2) 0.7403(2) 0.63045(11) 0.0236(6) Uani 1 1 d . . . . .
C78 C -0.0374(3) 0.7187(2) 0.90972(12) 0.0317(7) Uani 1 1 d . . . . .
H78 H -0.086919 0.776617 0.903307 0.038 Uiso 1 1 calc R U . . .
C76 C 0.0574(2) 0.56360(19) 0.88146(10) 0.0199(5) Uani 1 1 d . . . . .
C44 C 0.3709(2) 0.4527(2) 0.76126(11) 0.0209(5) Uani 1 1 d . . . . .
H44 H 0.448789 0.467292 0.743527 0.025 Uiso 1 1 calc R U . . .
C9 C 0.2574(3) 0.6900(2) 0.67639(11) 0.0226(6) Uani 1 1 d . . . . .
C7 C 0.2606(2) 0.62874(19) 0.76710(10) 0.0196(5) Uani 1 1 d . . . . .
H7 H 0.211380 0.667496 0.795572 0.023 Uiso 1 1 calc R U . . .
C64 C -0.1373(2) 0.1978(2) 0.81250(11) 0.0238(6) Uani 1 1 d . . . . .
C53 C 0.4122(3) 0.2044(2) 0.79045(12) 0.0257(6) Uani 1 1 d . . . . .
C23 C 0.1958(3) 0.6908(2) 0.58633(12) 0.0311(7) Uani 1 1 d D . . . .
C1 C 0.6707(3) 0.8181(2) 0.65153(11) 0.0250(6) Uani 1 1 d . . . . .
C2 C 0.7215(3) 0.8349(2) 0.69361(11) 0.0259(6) Uani 1 1 d . . . . .
H2 H 0.795051 0.862875 0.689935 0.031 Uiso 1 1 calc R U . . .
C66 C -0.1720(3) 0.0229(2) 0.82776(14) 0.0352(7) Uani 1 1 d . . . . .
H66 H -0.168703 -0.040311 0.848909 0.042 Uiso 1 1 calc R U . . .
C68 C -0.2154(3) 0.1224(2) 0.74788(13) 0.0333(7) Uani 1 1 d . . . . .
H68 H -0.242035 0.126955 0.714566 0.040 Uiso 1 1 calc R U . . .
C67 C -0.2163(3) 0.0323(2) 0.78051(14) 0.0361(7) Uani 1 1 d . . . . .
H67 H -0.247422 -0.023414 0.770555 0.043 Uiso 1 1 calc R U . . .
C79 C 0.0111(3) 0.7057(2) 0.95607(12) 0.0347(7) Uani 1 1 d . . . . .
C50 C -0.1893(2) 0.3419(2) 0.86986(11) 0.0239(6) Uani 1 1 d . . . . .
H50 H -0.268700 0.327416 0.884462 0.029 Uiso 1 1 calc R U . . .
C15 C 0.7729(3) 0.7330(2) 0.57202(13) 0.0333(7) Uani 1 1 d D . . . .
C81 C 0.1079(3) 0.5493(2) 0.92827(11) 0.0252(6) Uani 1 1 d . . . . .
C35 C 0.3620(3) 0.7586(3) 0.85851(12) 0.0344(7) Uani 1 1 d . . . . .
C10 C 0.7253(3) 0.8219(2) 0.59255(11) 0.0261(6) Uani 1 1 d . . . . .
C28 C 0.1650(3) 0.8941(2) 0.68153(13) 0.0342(7) Uani 1 1 d . . . . .
H28 H 0.206771 0.848276 0.706702 0.041 Uiso 1 1 calc R U . . .
C39 C 0.5119(3) 0.6225(2) 0.84884(12) 0.0303(7) Uani 1 1 d . . . . .
C49 C -0.1313(3) 0.4223(2) 0.88167(11) 0.0235(6) Uani 1 1 d . . . . .
H49 H -0.164484 0.470376 0.905534 0.028 Uiso 1 1 calc R U . . .
C13 C 0.8341(3) 0.8267(3) 0.48395(13) 0.0392(8) Uani 1 1 d . . . . .
H13 H 0.871678 0.828222 0.446753 0.047 Uiso 1 1 calc R U . . .
C80 C 0.0832(3) 0.6208(2) 0.96466(12) 0.0331(7) Uani 1 1 d . . . . .
H80 H 0.116727 0.610902 0.996234 0.040 Uiso 1 1 calc R U . . .
C61 C 0.3861(3) 0.2320(2) 0.84853(12) 0.0325(7) Uani 1 1 d . . . . .
H61 H 0.344667 0.299758 0.848071 0.039 Uiso 1 1 calc R U . . .
C57 C 0.4092(3) 0.2438(2) 0.69364(12) 0.0289(6) Uani 1 1 d . . . . .
C14 C 0.8261(3) 0.7363(3) 0.51738(13) 0.0384(8) Uani 1 1 d . . . . .
H14 H 0.857285 0.676320 0.502720 0.046 Uiso 1 1 calc R U . . .
C12 C 0.7878(3) 0.9138(3) 0.50459(12) 0.0363(7) Uani 1 1 d . . . . .
H12 H 0.793487 0.975080 0.481363 0.044 Uiso 1 1 calc R U . . .
C55 C 0.4939(3) 0.0851(3) 0.72780(14) 0.0370(7) Uani 1 1 d . . . . .
H55 H 0.531547 0.021596 0.721280 0.044 Uiso 1 1 calc R U . . .
C56 C 0.4653(3) 0.1508(3) 0.68506(14) 0.0362(7) Uani 1 1 d . . . . .
H56 H 0.484361 0.132064 0.649242 0.043 Uiso 1 1 calc R U . . .
C70 C -0.1757(3) 0.3043(2) 0.72592(13) 0.0334(7) Uani 1 1 d . . . . .
H70 H -0.137450 0.353417 0.741777 0.040 Uiso 1 1 calc R U . . .
C24 C 0.1304(3) 0.7381(3) 0.54886(14) 0.0378(8) Uani 1 1 d . . . . .
H24 H 0.124223 0.705808 0.518558 0.045 Uiso 1 1 calc R U . . .
C82 C 0.1855(3) 0.4584(2) 0.94068(12) 0.0354(7) Uani 1 1 d . . . . .
H82A H 0.157243 0.400303 0.929162 0.053 Uiso 1 1 calc R U . . .
H82B H 0.183788 0.447032 0.979897 0.053 Uiso 1 1 calc R U . . .
H82C H 0.266202 0.468684 0.921069 0.053 Uiso 1 1 calc R U . . .
C25 C 0.0749(3) 0.8305(3) 0.55509(14) 0.0387(8) Uani 1 1 d . . . . .
H25 H 0.028113 0.860269 0.529984 0.046 Uiso 1 1 calc R U . . .
C84 C -0.0724(3) 0.6684(2) 0.82322(13) 0.0350(7) Uani 1 1 d . . . . .
H84A H -0.154366 0.692848 0.834290 0.053 Uiso 1 1 calc R U . . .
H84B H -0.069496 0.606300 0.806972 0.053 Uiso 1 1 calc R U . . .
H84C H -0.029988 0.718580 0.796472 0.053 Uiso 1 1 calc R U . . .
C19 C 0.6810(3) 1.0095(3) 0.58026(13) 0.0373(7) Uani 1 1 d . . . . .
H19 H 0.621397 0.992378 0.614199 0.045 Uiso 1 1 calc R U . . .
C26 C 0.0866(3) 0.8807(2) 0.59768(13) 0.0334(7) Uani 1 1 d . . . . .
H26 H 0.050078 0.945661 0.600828 0.040 Uiso 1 1 calc R U . . .
C58 C 0.3788(3) 0.3150(3) 0.64626(13) 0.0380(8) Uani 1 1 d . . . . .
H58 H 0.314193 0.363156 0.661348 0.046 Uiso 1 1 calc R U . . .
B1 B 0.4664(3) 0.7574(3) 0.65009(12) 0.0241(6) Uani 1 1 d . . . . .
C54 C 0.4676(3) 0.1121(2) 0.78006(14) 0.0334(7) Uani 1 1 d . . . . .
H54 H 0.487701 0.066880 0.809225 0.040 Uiso 1 1 calc R U . . .
C38 C 0.4949(4) 0.6056(3) 0.90536(13) 0.0460(10) Uani 1 1 d . . . . .
H38 H 0.540648 0.553306 0.921499 0.055 Uiso 1 1 calc R U . . .
C73 C -0.0814(3) 0.0926(2) 0.89589(14) 0.0368(8) Uani 1 1 d . . . . .
H73 H -0.054238 0.158574 0.900207 0.044 Uiso 1 1 calc R U . . .
C31 C 0.2496(13) 0.5849(7) 0.5802(6) 0.044(2) Uani 0.58(3) 1 d D U P C 1
H31 H 0.303359 0.569554 0.606648 0.053 Uiso 0.58(3) 1 calc R U P C 1
C40 C 0.6012(3) 0.5577(3) 0.81473(15) 0.0421(8) Uani 1 1 d . . . . .
H40A H 0.590909 0.569501 0.776893 0.063 Uiso 1 1 calc R U . . .
H40B H 0.590429 0.487426 0.828629 0.063 Uiso 1 1 calc R U . . .
H40C H 0.680463 0.574128 0.816452 0.063 Uiso 1 1 calc R U . . .
B2 B 0.1085(3) 0.3088(2) 0.78953(12) 0.0213(6) Uani 1 1 d . . . . .
C42 C 0.2901(4) 0.8450(3) 0.83490(17) 0.0486(9) Uani 1 1 d . . . . .
H42A H 0.337096 0.876860 0.801235 0.073 Uiso 1 1 calc R U . . .
H42B H 0.267043 0.893647 0.861167 0.073 Uiso 1 1 calc R U . . .
H42C H 0.219657 0.820470 0.826964 0.073 Uiso 1 1 calc R U . . .
C62 C 0.4994(4) 0.2377(3) 0.86876(15) 0.0504(10) Uani 1 1 d . . . . .
H62A H 0.543082 0.172569 0.868645 0.076 Uiso 1 1 calc R U . . .
H62B H 0.480477 0.256313 0.905867 0.076 Uiso 1 1 calc R U . . .
H62C H 0.547508 0.287939 0.844783 0.076 Uiso 1 1 calc R U . . .
C36 C 0.3489(4) 0.7380(3) 0.91491(14) 0.0495(10) Uani 1 1 d . . . . .
H36 H 0.293260 0.777582 0.937564 0.059 Uiso 1 1 calc R U . . .
C21 C 0.7759(4) 1.0662(3) 0.59527(16) 0.0538(11) Uani 1 1 d . . . . .
H21A H 0.810060 1.025025 0.623687 0.081 Uiso 1 1 calc R U . . .
H21B H 0.740655 1.128699 0.608701 0.081 Uiso 1 1 calc R U . . .
H21C H 0.837597 1.080897 0.563001 0.081 Uiso 1 1 calc R U . . .
C16 C 0.7692(6) 0.6333(4) 0.6081(2) 0.0438(12) Uani 0.780(10) 1 d D U P D 1
H16 H 0.694066 0.637486 0.635459 0.053 Uiso 0.780(10) 1 calc R U P D 1
C83 C -0.0148(5) 0.7801(3) 0.99690(16) 0.0541(11) Uani 1 1 d . . . . .
H83A H 0.040051 0.833386 0.985562 0.081 Uiso 1 1 calc R U . . .
H83B H -0.005763 0.746627 1.032719 0.081 Uiso 1 1 calc R U . . .
H83C H -0.095459 0.808825 0.998985 0.081 Uiso 1 1 calc R U . . .
C60 C 0.4845(4) 0.3746(4) 0.61843(17) 0.0654(14) Uani 1 1 d . . . . .
H60A H 0.505551 0.413954 0.644437 0.098 Uiso 1 1 calc R U . . .
H60B H 0.464779 0.419456 0.587464 0.098 Uiso 1 1 calc R U . . .
H60C H 0.551143 0.328770 0.605537 0.098 Uiso 1 1 calc R U . . .
C37 C 0.4145(4) 0.6617(4) 0.93863(13) 0.0534(11) Uani 1 1 d D . . . .
C29 C 0.0479(4) 0.9290(3) 0.71457(18) 0.0563(11) Uani 1 1 d . . . . .
H29A H 0.008925 0.980205 0.692036 0.084 Uiso 1 1 calc R U . . .
H29B H 0.061034 0.957109 0.746406 0.084 Uiso 1 1 calc R U . . .
H29C H -0.001869 0.872382 0.726590 0.084 Uiso 1 1 calc R U . . .
C20 C 0.6190(4) 1.0765(3) 0.54020(16) 0.0561(11) Uani 1 1 d . . . . .
H20A H 0.675623 1.094243 0.506447 0.084 Uiso 1 1 calc R U . . .
H20B H 0.585629 1.137327 0.556138 0.084 Uiso 1 1 calc R U . . .
H20C H 0.555994 1.041085 0.532249 0.084 Uiso 1 1 calc R U . . .
C74 C 0.0236(4) 0.0186(3) 0.89121(19) 0.0541(11) Uani 1 1 d . . . . .
H74A H -0.001659 -0.047823 0.889486 0.081 Uiso 1 1 calc R U . . .
H74B H 0.059735 0.016839 0.923021 0.081 Uiso 1 1 calc R U . . .
H74C H 0.080972 0.038624 0.858093 0.081 Uiso 1 1 calc R U . . .
C30 C 0.2408(4) 0.9833(3) 0.65930(19) 0.0591(12) Uani 1 1 d . . . . .
H30A H 0.314812 0.960483 0.636754 0.089 Uiso 1 1 calc R U . . .
H30B H 0.257553 1.013670 0.689719 0.089 Uiso 1 1 calc R U . . .
H30C H 0.198574 1.032709 0.637253 0.089 Uiso 1 1 calc R U . . .
C75 C -0.1744(4) 0.0621(3) 0.94604(15) 0.0549(11) Uani 1 1 d . . . . .
H75A H -0.236821 0.115340 0.950856 0.082 Uiso 1 1 calc R U . . .
H75B H -0.138470 0.050497 0.978214 0.082 Uiso 1 1 calc R U . . .
H75C H -0.207843 0.000687 0.941296 0.082 Uiso 1 1 calc R U . . .
C63 C 0.3049(4) 0.1596(3) 0.88672(15) 0.0509(10) Uani 1 1 d . . . . .
H63A H 0.230383 0.161620 0.874354 0.076 Uiso 1 1 calc R U . . .
H63B H 0.289972 0.178841 0.923655 0.076 Uiso 1 1 calc R U . . .
H63C H 0.341966 0.091908 0.886717 0.076 Uiso 1 1 calc R U . . .
C72 C -0.1049(4) 0.2943(3) 0.66886(17) 0.0609(12) Uani 1 1 d . . . . .
H72A H -0.025333 0.266788 0.671126 0.091 Uiso 1 1 calc R U . . .
H72B H -0.100830 0.360124 0.647369 0.091 Uiso 1 1 calc R U . . .
H72C H -0.143045 0.249642 0.651377 0.091 Uiso 1 1 calc R U . . .
C87 C 0.5338(4) 0.9513(3) 0.99454(17) 0.0508(10) Uani 1 1 d . . . . .
H87A H 0.489918 0.896834 1.017965 0.061 Uiso 1 1 calc R U . . .
H87B H 0.610142 0.951318 1.005782 0.061 Uiso 1 1 calc R U . . .
C71 C -0.2991(4) 0.3460(3) 0.72349(19) 0.0573(11) Uani 1 1 d . . . . .
H71A H -0.340068 0.298220 0.709398 0.086 Uiso 1 1 calc R U . . .
H71B H -0.296088 0.409043 0.699413 0.086 Uiso 1 1 calc R U . . .
H71C H -0.341313 0.357711 0.760097 0.086 Uiso 1 1 calc R U . . .
C86 C 0.5573(4) 0.9276(4) 0.9365(2) 0.0624(12) Uani 1 1 d . . . . .
H86A H 0.481052 0.922132 0.926058 0.075 Uiso 1 1 calc R U . . .
H86B H 0.596000 0.984181 0.912602 0.075 Uiso 1 1 calc R U . . .
C32 C 0.1582(13) 0.5068(10) 0.5950(7) 0.054(2) Uani 0.58(3) 1 d D U P C 1
H32A H 0.113493 0.511910 0.632018 0.081 Uiso 0.58(3) 1 calc R U P C 1
H32B H 0.197663 0.440150 0.593165 0.081 Uiso 0.58(3) 1 calc R U P C 1
H32C H 0.104640 0.518184 0.569374 0.081 Uiso 0.58(3) 1 calc R U P C 1
C85 C 0.6316(5) 0.8345(4) 0.9259(2) 0.0750(16) Uani 1 1 d . . . . .
H85A H 0.635464 0.821582 0.888394 0.112 Uiso 1 1 calc R U . . .
H85B H 0.597372 0.778436 0.951107 0.112 Uiso 1 1 calc R U . . .
H85C H 0.710984 0.842256 0.931379 0.112 Uiso 1 1 calc R U . . .
C17 C 0.8662(6) 0.6183(4) 0.6410(3) 0.0581(15) Uani 0.780(10) 1 d D U P D 1
H17A H 0.942881 0.619097 0.616150 0.087 Uiso 0.780(10) 1 calc R U P D 1
H17B H 0.859383 0.553934 0.663875 0.087 Uiso 0.780(10) 1 calc R U P D 1
H17C H 0.858552 0.672054 0.664030 0.087 Uiso 0.780(10) 1 calc R U P D 1
C18 C 0.7619(8) 0.5442(4) 0.5795(2) 0.0632(17) Uani 0.780(10) 1 d D U P D 1
H18A H 0.701075 0.558257 0.557571 0.095 Uiso 0.780(10) 1 calc R U P D 1
H18B H 0.742072 0.486251 0.606555 0.095 Uiso 0.780(10) 1 calc R U P D 1
H18C H 0.837828 0.529937 0.555793 0.095 Uiso 0.780(10) 1 calc R U P D 1
C59 C 0.3340(5) 0.2606(4) 0.60611(19) 0.0719(16) Uani 1 1 d . . . . .
H59A H 0.395118 0.211739 0.591235 0.108 Uiso 1 1 calc R U . . .
H59B H 0.314534 0.309000 0.576408 0.108 Uiso 1 1 calc R U . . .
H59C H 0.263709 0.226264 0.624931 0.108 Uiso 1 1 calc R U . . .
C33 C 0.3243(14) 0.5762(12) 0.5239(5) 0.061(3) Uani 0.58(3) 1 d D U P C 1
H33A H 0.274310 0.589159 0.496723 0.092 Uiso 0.58(3) 1 calc R U P C 1
H33B H 0.362038 0.508857 0.522742 0.092 Uiso 0.58(3) 1 calc R U P C 1
H33C H 0.384584 0.625101 0.515950 0.092 Uiso 0.58(3) 1 calc R U P C 1
O2 O 0.1226(8) 0.2279(8) 0.7700(5) 0.0350(2) Uani 0.265(2) 1 d . . P A 2
H2A H 0.111117 0.180779 0.795298 0.053 Uiso 0.265(2) 1 calc R U P A 2
O1 O 0.4608(8) 0.7924(9) 0.6001(5) 0.0436(2) Uani 0.280(2) 1 d . . P B 2
H1 H 0.424786 0.848913 0.599693 0.065 Uiso 0.280(2) 1 calc R U P B 2
C18A C 0.685(2) 0.5669(15) 0.5916(9) 0.056(3) Uani 0.220(10) 1 d D U P D 2
H18D H 0.603702 0.595137 0.593712 0.084 Uiso 0.220(10) 1 calc R U P D 2
H18E H 0.684341 0.502603 0.614567 0.084 Uiso 0.220(10) 1 calc R U P D 2
H18F H 0.719703 0.557054 0.553854 0.084 Uiso 0.220(10) 1 calc R U P D 2
C17A C 0.8785(17) 0.5929(17) 0.6137(11) 0.063(3) Uani 0.220(10) 1 d D U P D 2
H17D H 0.916593 0.573338 0.578003 0.094 Uiso 0.220(10) 1 calc R U P D 2
H17E H 0.873823 0.534024 0.640993 0.094 Uiso 0.220(10) 1 calc R U P D 2
H17F H 0.924459 0.642199 0.623681 0.094 Uiso 0.220(10) 1 calc R U P D 2
C16A C 0.7557(19) 0.6379(10) 0.6114(8) 0.050(2) Uani 0.220(10) 1 d D U P D 2
H16A H 0.714952 0.654664 0.648309 0.060 Uiso 0.220(10) 1 calc R U P D 2
C33A C 0.3547(17) 0.6071(16) 0.5215(7) 0.057(3) Uani 0.42(3) 1 d D U P C 2
H33D H 0.312973 0.637108 0.492915 0.085 Uiso 0.42(3) 1 calc R U P C 2
H33E H 0.391446 0.541962 0.512564 0.085 Uiso 0.42(3) 1 calc R U P C 2
H33F H 0.415356 0.650772 0.524245 0.085 Uiso 0.42(3) 1 calc R U P C 2
C32A C 0.1841(17) 0.5137(14) 0.5761(9) 0.052(3) Uani 0.42(3) 1 d D U P C 2
H32D H 0.131025 0.504652 0.611650 0.078 Uiso 0.42(3) 1 calc R U P C 2
H32E H 0.229140 0.450742 0.568902 0.078 Uiso 0.42(3) 1 calc R U P C 2
H32F H 0.138077 0.534191 0.547723 0.078 Uiso 0.42(3) 1 calc R U P C 2
C31A C 0.2678(17) 0.5936(10) 0.5759(8) 0.048(2) Uani 0.42(3) 1 d D U P C 2
H31A H 0.312306 0.573411 0.605736 0.057 Uiso 0.42(3) 1 calc R U P C 2
C41 C 0.3957(5) 0.6428(5) 1.00004(15) 0.0836(19) Uani 1 1 d D U . . .
H41A H 0.348793 0.584604 1.013049 0.125 Uiso 1 1 calc R U . . .
H41B H 0.354220 0.701361 1.015829 0.125 Uiso 1 1 calc R U . . .
H41C H 0.471931 0.630171 1.011005 0.125 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 B2 1.932(3) . ?
Br1 B1 1.919(3) . ?
N3 C43 1.443(3) . ?
N3 C46 1.418(3) . ?
N3 B2 1.417(4) . ?
N2 C6 1.425(3) . ?
N2 C9 1.434(3) . ?
N2 B1 1.416(3) . ?
N4 C48 1.415(3) . ?
N4 C51 1.406(3) . ?
N4 B2 1.435(4) . ?
N1 C4 1.417(3) . ?
N1 C1 1.407(3) . ?
N1 B1 1.436(4) . ?
C11 C10 1.406(4) . ?
C11 C12 1.389(4) . ?
C11 C19 1.505(5) . ?
C6 C5 1.341(4) . ?
C6 C7 1.521(3) . ?
C48 C47 1.438(3) . ?
C48 C49 1.377(4) . ?
C52 C43 1.490(4) . ?
C52 C53 1.408(4) . ?
C52 C57 1.402(4) . ?
C47 C46 1.348(4) . ?
C47 C76 1.491(3) . ?
C77 C78 1.390(4) . ?
C77 C76 1.401(4) . ?
C77 C84 1.512(4) . ?
C5 C34 1.491(3) . ?
C5 C4 1.444(3) . ?
C45 H45 1.0000 . ?
C45 C46 1.518(3) . ?
C45 C44 1.506(4) . ?
C45 C7 1.551(4) . ?
C34 C35 1.403(4) . ?
C34 C39 1.405(4) . ?
C43 C44 1.336(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.367(4) . ?
C3 C2 1.418(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.337(4) . ?
C8 C7 1.495(4) . ?
C69 C64 1.407(4) . ?
C69 C68 1.397(4) . ?
C69 C70 1.513(4) . ?
C27 C22 1.405(4) . ?
C27 C28 1.513(4) . ?
C27 C26 1.398(4) . ?
C51 C64 1.490(3) . ?
C51 C50 1.370(4) . ?
C65 C64 1.401(4) . ?
C65 C66 1.397(4) . ?
C65 C73 1.519(4) . ?
C22 C9 1.487(4) . ?
C22 C23 1.402(4) . ?
C78 H78 0.9500 . ?
C78 C79 1.390(5) . ?
C76 C81 1.413(4) . ?
C44 H44 0.9500 . ?
C7 H7 1.0000 . ?
C53 C61 1.527(4) . ?
C53 C54 1.388(4) . ?
C23 C24 1.396(4) . ?
C23 C31 1.528(7) . ?
C23 C31A 1.522(8) . ?
C1 C2 1.374(4) . ?
C1 C10 1.491(4) . ?
C2 H2 0.9500 . ?
C66 H66 0.9500 . ?
C66 C67 1.385(5) . ?
C68 H68 0.9500 . ?
C68 C67 1.379(5) . ?
C67 H67 0.9500 . ?
C79 C80 1.385(5) . ?
C79 C83 1.507(4) . ?
C50 H50 0.9500 . ?
C50 C49 1.426(4) . ?
C15 C10 1.400(5) . ?
C15 C14 1.389(4) . ?
C15 C16 1.525(5) . ?
C15 C16A 1.522(9) . ?
C81 C80 1.396(4) . ?
C81 C82 1.502(5) . ?
C35 C42 1.511(6) . ?
C35 C36 1.396(4) . ?
C28 H28 1.0000 . ?
C28 C29 1.518(5) . ?
C28 C30 1.536(5) . ?
C39 C38 1.393(4) . ?
C39 C40 1.505(5) . ?
C49 H49 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.391(5) . ?
C13 C12 1.376(5) . ?
C80 H80 0.9500 . ?
C61 H61 1.0000 . ?
C61 C62 1.525(5) . ?
C61 C63 1.523(4) . ?
C57 C56 1.390(4) . ?
C57 C58 1.518(4) . ?
C14 H14 0.9500 . ?
C12 H12 0.9500 . ?
C55 H55 0.9500 . ?
C55 C56 1.384(5) . ?
C55 C54 1.385(5) . ?
C56 H56 0.9500 . ?
C70 H70 1.0000 . ?
C70 C72 1.523(5) . ?
C70 C71 1.510(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.371(5) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C26 1.384(5) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C19 H19 1.0000 . ?
C19 C21 1.536(5) . ?
C19 C20 1.523(5) . ?
C26 H26 0.9500 . ?
C58 H58 1.0000 . ?
C58 C60 1.526(6) . ?
C58 C59 1.528(5) . ?
B1 O1 1.303(12) . ?
C54 H54 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.372(6) . ?
C73 H73 1.0000 . ?
C73 C74 1.510(6) . ?
C73 C75 1.524(5) . ?
C31 H31 1.0000 . ?
C31 C32 1.523(7) . ?
C31 C33 1.520(7) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
B2 O2 1.247(13) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C37 1.380(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C16 H16 1.0000 . ?
C16 C17 1.523(6) . ?
C16 C18 1.505(6) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C37 C41 1.513(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C87 C87 1.505(8) 2_677 ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C86 1.510(6) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C85 1.489(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
O2 H2A 0.8400 . ?
O1 H1 0.8400 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C18A C16A 1.519(9) . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C17A C16A 1.516(9) . ?
C16A H16A 1.0000 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C33A C31A 1.528(8) . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C32A C31A 1.518(8) . ?
C31A H31A 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 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
C46 N3 C43 107.3(2) . . ?
B2 N3 C43 131.5(2) . . ?
B2 N3 C46 121.2(2) . . ?
C6 N2 C9 107.4(2) . . ?
B1 N2 C6 120.9(2) . . ?
B1 N2 C9 131.7(2) . . ?
C48 N4 B2 120.1(2) . . ?
C51 N4 C48 107.3(2) . . ?
C51 N4 B2 132.6(2) . . ?
C4 N1 B1 120.4(2) . . ?
C1 N1 C4 107.4(2) . . ?
C1 N1 B1 132.0(2) . . ?
C10 C11 C19 121.5(3) . . ?
C12 C11 C10 118.6(3) . . ?
C12 C11 C19 119.9(3) . . ?
N2 C6 C7 108.2(2) . . ?
C5 C6 N2 121.3(2) . . ?
C5 C6 C7 130.3(2) . . ?
N4 C48 C47 120.3(2) . . ?
C49 C48 N4 108.6(2) . . ?
C49 C48 C47 130.9(2) . . ?
C53 C52 C43 116.9(2) . . ?
C57 C52 C43 122.3(3) . . ?
C57 C52 C53 120.8(3) . . ?
C48 C47 C76 117.1(2) . . ?
C46 C47 C48 119.0(2) . . ?
C46 C47 C76 123.6(2) . . ?
C78 C77 C76 119.6(3) . . ?
C78 C77 C84 118.7(3) . . ?
C76 C77 C84 121.8(3) . . ?
C6 C5 C34 121.1(2) . . ?
C6 C5 C4 119.6(2) . . ?
C4 C5 C34 119.3(2) . . ?
C46 C45 H45 108.2 . . ?
C46 C45 C7 112.5(2) . . ?
C44 C45 H45 108.2 . . ?
C44 C45 C46 101.5(2) . . ?
C44 C45 C7 117.7(2) . . ?
C7 C45 H45 108.2 . . ?
C35 C34 C5 119.2(3) . . ?
C35 C34 C39 119.8(3) . . ?
C39 C34 C5 121.0(3) . . ?
N3 C43 C52 120.3(2) . . ?
C44 C43 N3 110.4(2) . . ?
C44 C43 C52 127.8(3) . . ?
C4 C3 H3 126.1 . . ?
C4 C3 C2 107.9(2) . . ?
C2 C3 H3 126.1 . . ?
N3 C46 C45 108.8(2) . . ?
C47 C46 N3 121.6(2) . . ?
C47 C46 C45 129.6(2) . . ?
C9 C8 H8 124.3 . . ?
C9 C8 C7 111.4(2) . . ?
C7 C8 H8 124.3 . . ?
N1 C4 C5 119.2(2) . . ?
C3 C4 N1 108.3(2) . . ?
C3 C4 C5 132.3(2) . . ?
C64 C69 C70 122.3(3) . . ?
C68 C69 C64 118.1(3) . . ?
C68 C69 C70 119.6(3) . . ?
C22 C27 C28 122.2(3) . . ?
C26 C27 C22 118.5(3) . . ?
C26 C27 C28 119.3(3) . . ?
N4 C51 C64 126.3(2) . . ?
C50 C51 N4 108.2(2) . . ?
C50 C51 C64 125.5(2) . . ?
C64 C65 C73 121.9(3) . . ?
C66 C65 C64 118.6(3) . . ?
C66 C65 C73 119.5(3) . . ?
C27 C22 C9 116.7(3) . . ?
C23 C22 C27 121.0(3) . . ?
C23 C22 C9 122.0(3) . . ?
C77 C78 H78 119.1 . . ?
C77 C78 C79 121.9(3) . . ?
C79 C78 H78 119.1 . . ?
C77 C76 C47 121.9(2) . . ?
C77 C76 C81 119.4(2) . . ?
C81 C76 C47 118.5(2) . . ?
C45 C44 H44 124.4 . . ?
C43 C44 C45 111.2(2) . . ?
C43 C44 H44 124.4 . . ?
N2 C9 C22 123.2(2) . . ?
C8 C9 N2 110.4(2) . . ?
C8 C9 C22 124.7(3) . . ?
C6 C7 C45 114.5(2) . . ?
C6 C7 H7 107.7 . . ?
C45 C7 H7 107.7 . . ?
C8 C7 C6 101.7(2) . . ?
C8 C7 C45 117.0(2) . . ?
C8 C7 H7 107.7 . . ?
C69 C64 C51 119.6(3) . . ?
C65 C64 C69 121.2(3) . . ?
C65 C64 C51 118.9(3) . . ?
C52 C53 C61 122.0(3) . . ?
C54 C53 C52 118.7(3) . . ?
C54 C53 C61 119.3(3) . . ?
C22 C23 C31 121.9(5) . . ?
C22 C23 C31A 120.6(8) . . ?
C24 C23 C22 118.4(3) . . ?
C24 C23 C31 119.6(6) . . ?
C24 C23 C31A 120.6(8) . . ?
N1 C1 C10 123.2(2) . . ?
C2 C1 N1 107.8(2) . . ?
C2 C1 C10 128.2(3) . . ?
C3 C2 H2 125.7 . . ?
C1 C2 C3 108.6(2) . . ?
C1 C2 H2 125.7 . . ?
C65 C66 H66 119.7 . . ?
C67 C66 C65 120.6(3) . . ?
C67 C66 H66 119.7 . . ?
C69 C68 H68 119.4 . . ?
C67 C68 C69 121.2(3) . . ?
C67 C68 H68 119.4 . . ?
C66 C67 H67 119.9 . . ?
C68 C67 C66 120.2(3) . . ?
C68 C67 H67 119.9 . . ?
C78 C79 C83 121.6(4) . . ?
C80 C79 C78 118.2(3) . . ?
C80 C79 C83 120.1(3) . . ?
C51 C50 H50 125.6 . . ?
C51 C50 C49 108.8(2) . . ?
C49 C50 H50 125.6 . . ?
C10 C15 C16 121.9(4) . . ?
C10 C15 C16A 116.5(9) . . ?
C14 C15 C10 118.8(3) . . ?
C14 C15 C16 119.3(4) . . ?
C14 C15 C16A 124.6(9) . . ?
C76 C81 C82 122.1(3) . . ?
C80 C81 C76 119.1(3) . . ?
C80 C81 C82 118.9(3) . . ?
C34 C35 C42 121.7(3) . . ?
C36 C35 C34 119.0(4) . . ?
C36 C35 C42 119.3(3) . . ?
C11 C10 C1 120.6(3) . . ?
C15 C10 C11 120.9(3) . . ?
C15 C10 C1 118.5(3) . . ?
C27 C28 H28 107.6 . . ?
C27 C28 C29 112.8(3) . . ?
C27 C28 C30 111.0(3) . . ?
C29 C28 H28 107.6 . . ?
C29 C28 C30 110.0(3) . . ?
C30 C28 H28 107.6 . . ?
C34 C39 C40 121.7(3) . . ?
C38 C39 C34 118.5(3) . . ?
C38 C39 C40 119.8(3) . . ?
C48 C49 C50 107.1(2) . . ?
C48 C49 H49 126.5 . . ?
C50 C49 H49 126.5 . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.2(3) . . ?
C79 C80 C81 121.9(3) . . ?
C79 C80 H80 119.0 . . ?
C81 C80 H80 119.0 . . ?
C53 C61 H61 107.7 . . ?
C62 C61 C53 111.0(3) . . ?
C62 C61 H61 107.7 . . ?
C63 C61 C53 111.2(3) . . ?
C63 C61 H61 107.7 . . ?
C63 C61 C62 111.3(3) . . ?
C52 C57 C58 121.1(3) . . ?
C56 C57 C52 118.5(3) . . ?
C56 C57 C58 120.4(3) . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 120.9(3) . . ?
C13 C12 H12 119.5 . . ?
C56 C55 H55 120.1 . . ?
C56 C55 C54 119.9(3) . . ?
C54 C55 H55 120.1 . . ?
C57 C56 H56 119.4 . . ?
C55 C56 C57 121.1(3) . . ?
C55 C56 H56 119.4 . . ?
C69 C70 H70 107.5 . . ?
C69 C70 C72 112.3(3) . . ?
C72 C70 H70 107.5 . . ?
C71 C70 C69 111.3(3) . . ?
C71 C70 H70 107.5 . . ?
C71 C70 C72 110.4(3) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.0(3) . . ?
C25 C24 H24 119.5 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.5(3) . . ?
C26 C25 H25 119.8 . . ?
C77 C84 H84A 109.5 . . ?
C77 C84 H84B 109.5 . . ?
C77 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C11 C19 H19 107.8 . . ?
C11 C19 C21 110.7(3) . . ?
C11 C19 C20 112.5(3) . . ?
C21 C19 H19 107.8 . . ?
C20 C19 H19 107.8 . . ?
C20 C19 C21 109.9(3) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 C27 120.5(3) . . ?
C25 C26 H26 119.7 . . ?
C57 C58 H58 107.7 . . ?
C57 C58 C60 109.9(3) . . ?
C57 C58 C59 111.9(3) . . ?
C60 C58 H58 107.7 . . ?
C60 C58 C59 111.8(4) . . ?
C59 C58 H58 107.7 . . ?
N2 B1 Br1 121.8(2) . . ?
N2 B1 N1 116.9(2) . . ?
N1 B1 Br1 121.2(2) . . ?
O1 B1 N2 120.7(5) . . ?
O1 B1 N1 121.3(5) . . ?
C53 C54 H54 119.5 . . ?
C55 C54 C53 120.9(3) . . ?
C55 C54 H54 119.5 . . ?
C39 C38 H38 118.7 . . ?
C37 C38 C39 122.5(4) . . ?
C37 C38 H38 118.7 . . ?
C65 C73 H73 107.8 . . ?
C65 C73 C75 111.1(3) . . ?
C74 C73 C65 111.0(3) . . ?
C74 C73 H73 107.8 . . ?
C74 C73 C75 111.0(3) . . ?
C75 C73 H73 107.8 . . ?
C23 C31 H31 106.8 . . ?
C32 C31 C23 112.8(9) . . ?
C32 C31 H31 106.8 . . ?
C33 C31 C23 112.2(9) . . ?
C33 C31 H31 106.8 . . ?
C33 C31 C32 110.9(6) . . ?
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 . . ?
N3 B2 Br2 122.0(2) . . ?
N3 B2 N4 117.2(2) . . ?
N4 B2 Br2 120.8(2) . . ?
O2 B2 N3 124.2(5) . . ?
O2 B2 N4 118.4(5) . . ?
C35 C42 H42A 109.5 . . ?
C35 C42 H42B 109.5 . . ?
C35 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
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 . . ?
C35 C36 H36 119.1 . . ?
C37 C36 C35 121.7(4) . . ?
C37 C36 H36 119.1 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 C16 H16 105.4 . . ?
C17 C16 C15 112.4(4) . . ?
C17 C16 H16 105.4 . . ?
C18 C16 C15 114.9(5) . . ?
C18 C16 H16 105.4 . . ?
C18 C16 C17 112.3(5) . . ?
C79 C83 H83A 109.5 . . ?
C79 C83 H83B 109.5 . . ?
C79 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C38 C37 C36 118.4(3) . . ?
C38 C37 C41 122.4(5) . . ?
C36 C37 C41 119.2(5) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 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 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C87 C87 H87A 108.2 2_677 . ?
C87 C87 H87B 108.2 2_677 . ?
C87 C87 C86 116.3(5) 2_677 . ?
H87A C87 H87B 107.4 . . ?
C86 C87 H87A 108.2 . . ?
C86 C87 H87B 108.2 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C87 C86 H86A 108.5 . . ?
C87 C86 H86B 108.5 . . ?
H86A C86 H86B 107.5 . . ?
C85 C86 C87 115.2(5) . . ?
C85 C86 H86A 108.5 . . ?
C85 C86 H86B 108.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C86 C85 H85A 109.5 . . ?
C86 C85 H85B 109.5 . . ?
C86 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
B2 O2 H2A 109.5 . . ?
B1 O1 H1 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C16A C18A H18D 109.5 . . ?
C16A C18A H18E 109.5 . . ?
C16A C18A H18F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C16A C17A H17D 109.5 . . ?
C16A C17A H17E 109.5 . . ?
C16A C17A H17F 109.5 . . ?
C15 C16A H16A 109.8 . . ?
C18A C16A C15 110.9(13) . . ?
C18A C16A H16A 109.8 . . ?
C17A C16A C15 105.4(14) . . ?
C17A C16A C18A 111.2(9) . . ?
C17A C16A H16A 109.8 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C31A C33A H33D 109.5 . . ?
C31A C33A H33E 109.5 . . ?
C31A C33A H33F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C31A C32A H32D 109.5 . . ?
C31A C32A H32E 109.5 . . ?
C31A C32A H32F 109.5 . . ?
C23 C31A C33A 110.4(12) . . ?
C23 C31A H31A 109.1 . . ?
C33A C31A H31A 109.1 . . ?
C32A C31A C23 108.4(13) . . ?
C32A C31A C33A 110.8(8) . . ?
C32A C31A H31A 109.1 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 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
N3 C43 C44 C45 6.2(3) . . . . ?
N2 C6 C5 C34 171.9(2) . . . . ?
N2 C6 C5 C4 -7.4(4) . . . . ?
N2 C6 C7 C45 122.1(2) . . . . ?
N2 C6 C7 C8 -5.0(3) . . . . ?
N4 C48 C47 C46 -1.2(4) . . . . ?
N4 C48 C47 C76 -175.4(2) . . . . ?
N4 C48 C49 C50 -0.6(3) . . . . ?
N4 C51 C64 C69 -88.2(4) . . . . ?
N4 C51 C64 C65 97.5(3) . . . . ?
N4 C51 C50 C49 -0.3(3) . . . . ?
N1 C1 C2 C3 1.5(4) . . . . ?
N1 C1 C10 C11 109.1(3) . . . . ?
N1 C1 C10 C15 -73.4(4) . . . . ?
C6 N2 C9 C8 -9.8(3) . . . . ?
C6 N2 C9 C22 155.7(3) . . . . ?
C6 N2 B1 Br1 174.8(2) . . . . ?
C6 N2 B1 N1 -3.7(4) . . . . ?
C6 N2 B1 O1 -172.2(7) . . . . ?
C6 C5 C34 C35 -75.5(3) . . . . ?
C6 C5 C34 C39 103.2(3) . . . . ?
C6 C5 C4 N1 -4.4(4) . . . . ?
C6 C5 C4 C3 -178.0(3) . . . . ?
C48 N4 C51 C64 -178.9(3) . . . . ?
C48 N4 C51 C50 -0.1(3) . . . . ?
C48 N4 B2 Br2 176.90(19) . . . . ?
C48 N4 B2 N3 -4.4(4) . . . . ?
C48 N4 B2 O2 170.1(6) . . . . ?
C48 C47 C46 N3 -5.9(4) . . . . ?
C48 C47 C46 C45 175.4(2) . . . . ?
C48 C47 C76 C77 -75.4(3) . . . . ?
C48 C47 C76 C81 99.4(3) . . . . ?
C52 C43 C44 C45 -159.6(3) . . . . ?
C52 C53 C61 C62 -116.1(3) . . . . ?
C52 C53 C61 C63 119.4(3) . . . . ?
C52 C53 C54 C55 0.6(5) . . . . ?
C52 C57 C56 C55 0.0(5) . . . . ?
C52 C57 C58 C60 95.2(4) . . . . ?
C52 C57 C58 C59 -140.1(4) . . . . ?
C47 C48 C49 C50 175.5(3) . . . . ?
C47 C76 C81 C80 -174.7(2) . . . . ?
C47 C76 C81 C82 4.1(4) . . . . ?
C77 C78 C79 C80 0.1(5) . . . . ?
C77 C78 C79 C83 -178.7(3) . . . . ?
C77 C76 C81 C80 0.3(4) . . . . ?
C77 C76 C81 C82 179.1(3) . . . . ?
C5 C6 C7 C45 -62.7(4) . . . . ?
C5 C6 C7 C8 170.2(3) . . . . ?
C5 C34 C35 C42 -4.5(4) . . . . ?
C5 C34 C35 C36 176.0(3) . . . . ?
C5 C34 C39 C38 -176.0(3) . . . . ?
C5 C34 C39 C40 2.5(4) . . . . ?
C34 C5 C4 N1 176.3(3) . . . . ?
C34 C5 C4 C3 2.6(5) . . . . ?
C34 C35 C36 C37 1.2(5) . . . . ?
C34 C39 C38 C37 -1.1(5) . . . . ?
C43 N3 C46 C47 -170.8(2) . . . . ?
C43 N3 C46 C45 8.2(3) . . . . ?
C43 N3 B2 Br2 -5.5(4) . . . . ?
C43 N3 B2 N4 175.8(2) . . . . ?
C43 N3 B2 O2 1.7(8) . . . . ?
C43 C52 C53 C61 -0.7(4) . . . . ?
C43 C52 C53 C54 179.5(3) . . . . ?
C43 C52 C57 C56 -179.9(3) . . . . ?
C43 C52 C57 C58 0.3(5) . . . . ?
C46 N3 C43 C52 158.0(2) . . . . ?
C46 N3 C43 C44 -9.0(3) . . . . ?
C46 N3 B2 Br2 176.2(2) . . . . ?
C46 N3 B2 N4 -2.5(4) . . . . ?
C46 N3 B2 O2 -176.7(7) . . . . ?
C46 C47 C76 C77 110.6(3) . . . . ?
C46 C47 C76 C81 -74.5(3) . . . . ?
C46 C45 C44 C43 -1.1(3) . . . . ?
C46 C45 C7 C6 -171.3(2) . . . . ?
C46 C45 C7 C8 -52.5(3) . . . . ?
C4 N1 C1 C2 -2.7(3) . . . . ?
C4 N1 C1 C10 167.6(3) . . . . ?
C4 N1 B1 Br1 173.5(2) . . . . ?
C4 N1 B1 N2 -8.0(4) . . . . ?
C4 N1 B1 O1 160.5(7) . . . . ?
C4 C5 C34 C35 103.8(3) . . . . ?
C4 C5 C34 C39 -77.5(3) . . . . ?
C4 C3 C2 C1 0.2(4) . . . . ?
C69 C68 C67 C66 -3.5(5) . . . . ?
C27 C22 C9 N2 -77.5(4) . . . . ?
C27 C22 C9 C8 85.9(4) . . . . ?
C27 C22 C23 C24 -1.9(5) . . . . ?
C27 C22 C23 C31 -178.2(8) . . . . ?
C27 C22 C23 C31A 171.0(10) . . . . ?
C51 N4 C48 C47 -176.1(2) . . . . ?
C51 N4 C48 C49 0.5(3) . . . . ?
C51 N4 B2 Br2 0.1(4) . . . . ?
C51 N4 B2 N3 178.8(3) . . . . ?
C51 N4 B2 O2 -6.7(7) . . . . ?
C51 C50 C49 C48 0.5(3) . . . . ?
C65 C66 C67 C68 3.7(5) . . . . ?
C22 C27 C28 C29 -125.4(3) . . . . ?
C22 C27 C28 C30 110.5(4) . . . . ?
C22 C27 C26 C25 -0.1(4) . . . . ?
C22 C23 C24 C25 -0.5(5) . . . . ?
C22 C23 C31 C32 103.8(9) . . . . ?
C22 C23 C31 C33 -130.0(8) . . . . ?
C22 C23 C31A C33A -116.0(11) . . . . ?
C22 C23 C31A C32A 122.4(12) . . . . ?
C78 C77 C76 C47 174.7(2) . . . . ?
C78 C77 C76 C81 -0.1(4) . . . . ?
C78 C79 C80 C81 0.2(5) . . . . ?
C76 C47 C46 N3 167.9(2) . . . . ?
C76 C47 C46 C45 -10.8(4) . . . . ?
C76 C77 C78 C79 -0.1(5) . . . . ?
C76 C81 C80 C79 -0.4(4) . . . . ?
C44 C45 C46 N3 -4.5(3) . . . . ?
C44 C45 C46 C47 174.3(3) . . . . ?
C44 C45 C7 C6 -53.7(3) . . . . ?
C44 C45 C7 C8 65.1(3) . . . . ?
C9 N2 C6 C5 -166.8(3) . . . . ?
C9 N2 C6 C7 8.9(3) . . . . ?
C9 N2 B1 Br1 -7.2(5) . . . . ?
C9 N2 B1 N1 174.4(3) . . . . ?
C9 N2 B1 O1 5.8(9) . . . . ?
C9 C8 C7 C6 -1.0(3) . . . . ?
C9 C8 C7 C45 -126.4(3) . . . . ?
C9 C22 C23 C24 171.0(3) . . . . ?
C9 C22 C23 C31 -5.3(8) . . . . ?
C9 C22 C23 C31A -16.2(10) . . . . ?
C7 C6 C5 C34 -2.7(5) . . . . ?
C7 C6 C5 C4 178.0(3) . . . . ?
C7 C45 C46 N3 122.3(2) . . . . ?
C7 C45 C46 C47 -58.9(4) . . . . ?
C7 C45 C44 C43 -124.4(3) . . . . ?
C7 C8 C9 N2 6.6(3) . . . . ?
C7 C8 C9 C22 -158.6(3) . . . . ?
C64 C69 C68 C67 0.0(5) . . . . ?
C64 C69 C70 C72 123.3(4) . . . . ?
C64 C69 C70 C71 -112.4(4) . . . . ?
C64 C51 C50 C49 178.6(3) . . . . ?
C64 C65 C66 C67 -0.4(5) . . . . ?
C64 C65 C73 C74 -118.9(3) . . . . ?
C64 C65 C73 C75 117.1(4) . . . . ?
C53 C52 C43 N3 -75.9(3) . . . . ?
C53 C52 C43 C44 88.6(4) . . . . ?
C53 C52 C57 C56 0.9(5) . . . . ?
C53 C52 C57 C58 -178.9(3) . . . . ?
C23 C22 C9 N2 109.3(3) . . . . ?
C23 C22 C9 C8 -87.3(4) . . . . ?
C23 C24 C25 C26 2.6(5) . . . . ?
C1 N1 C4 C5 -172.2(3) . . . . ?
C1 N1 C4 C3 2.8(3) . . . . ?
C1 N1 B1 Br1 -0.8(5) . . . . ?
C1 N1 B1 N2 177.7(3) . . . . ?
C1 N1 B1 O1 -13.9(9) . . . . ?
C2 C3 C4 N1 -1.9(4) . . . . ?
C2 C3 C4 C5 172.3(3) . . . . ?
C2 C1 C10 C11 -82.7(4) . . . . ?
C2 C1 C10 C15 94.7(4) . . . . ?
C66 C65 C64 C69 -3.1(5) . . . . ?
C66 C65 C64 C51 171.2(3) . . . . ?
C66 C65 C73 C74 59.2(4) . . . . ?
C66 C65 C73 C75 -64.8(4) . . . . ?
C68 C69 C64 C51 -170.9(3) . . . . ?
C68 C69 C64 C65 3.3(4) . . . . ?
C68 C69 C70 C72 -56.3(4) . . . . ?
C68 C69 C70 C71 68.1(4) . . . . ?
C50 C51 C64 C69 93.2(4) . . . . ?
C50 C51 C64 C65 -81.1(4) . . . . ?
C35 C34 C39 C38 2.7(4) . . . . ?
C35 C34 C39 C40 -178.8(3) . . . . ?
C35 C36 C37 C38 0.3(6) . . . . ?
C35 C36 C37 C41 -179.7(4) . . . . ?
C10 C11 C12 C13 -0.1(5) . . . . ?
C10 C11 C19 C21 98.0(4) . . . . ?
C10 C11 C19 C20 -138.6(3) . . . . ?
C10 C1 C2 C3 -168.1(3) . . . . ?
C10 C15 C14 C13 1.3(5) . . . . ?
C10 C15 C16 C17 -81.0(7) . . . . ?
C10 C15 C16 C18 149.0(5) . . . . ?
C10 C15 C16A C18A 118.2(13) . . . . ?
C10 C15 C16A C17A -121.4(13) . . . . ?
C28 C27 C22 C9 10.2(4) . . . . ?
C28 C27 C22 C23 -176.6(3) . . . . ?
C28 C27 C26 C25 178.7(3) . . . . ?
C39 C34 C35 C42 176.7(3) . . . . ?
C39 C34 C35 C36 -2.7(4) . . . . ?
C39 C38 C37 C36 -0.4(6) . . . . ?
C39 C38 C37 C41 179.6(4) . . . . ?
C49 C48 C47 C46 -176.9(3) . . . . ?
C49 C48 C47 C76 8.9(4) . . . . ?
C61 C53 C54 C55 -179.2(3) . . . . ?
C57 C52 C43 N3 104.8(3) . . . . ?
C57 C52 C43 C44 -90.6(4) . . . . ?
C57 C52 C53 C61 178.6(3) . . . . ?
C57 C52 C53 C54 -1.2(4) . . . . ?
C14 C15 C10 C11 -1.2(5) . . . . ?
C14 C15 C10 C1 -178.7(3) . . . . ?
C14 C15 C16 C17 98.3(6) . . . . ?
C14 C15 C16 C18 -31.7(7) . . . . ?
C14 C15 C16A C18A -58.2(17) . . . . ?
C14 C15 C16A C17A 62.2(16) . . . . ?
C14 C13 C12 C11 0.3(6) . . . . ?
C12 C11 C10 C1 178.0(3) . . . . ?
C12 C11 C10 C15 0.6(5) . . . . ?
C12 C11 C19 C21 -83.3(4) . . . . ?
C12 C11 C19 C20 40.2(5) . . . . ?
C12 C13 C14 C15 -0.9(6) . . . . ?
C56 C57 C58 C60 -84.6(4) . . . . ?
C56 C57 C58 C59 40.1(5) . . . . ?
C56 C55 C54 C53 0.3(5) . . . . ?
C70 C69 C64 C51 9.5(4) . . . . ?
C70 C69 C64 C65 -176.3(3) . . . . ?
C70 C69 C68 C67 179.6(3) . . . . ?
C24 C23 C31 C32 -72.5(10) . . . . ?
C24 C23 C31 C33 53.7(10) . . . . ?
C24 C23 C31A C33A 56.6(14) . . . . ?
C24 C23 C31A C32A -64.9(14) . . . . ?
C24 C25 C26 C27 -2.3(5) . . . . ?
C82 C81 C80 C79 -179.2(3) . . . . ?
C84 C77 C78 C79 179.6(3) . . . . ?
C84 C77 C76 C47 -5.0(4) . . . . ?
C84 C77 C76 C81 -179.8(3) . . . . ?
C19 C11 C10 C1 -3.3(5) . . . . ?
C19 C11 C10 C15 179.3(3) . . . . ?
C19 C11 C12 C13 -178.9(3) . . . . ?
C26 C27 C22 C9 -171.1(3) . . . . ?
C26 C27 C22 C23 2.1(4) . . . . ?
C26 C27 C28 C29 55.9(4) . . . . ?
C26 C27 C28 C30 -68.1(4) . . . . ?
C58 C57 C56 C55 179.9(3) . . . . ?
B1 N2 C6 C5 11.7(4) . . . . ?
B1 N2 C6 C7 -172.6(3) . . . . ?
B1 N2 C9 C8 172.0(3) . . . . ?
B1 N2 C9 C22 -22.6(5) . . . . ?
B1 N1 C4 C5 12.2(4) . . . . ?
B1 N1 C4 C3 -172.8(3) . . . . ?
B1 N1 C1 C2 172.2(3) . . . . ?
B1 N1 C1 C10 -17.5(5) . . . . ?
C54 C53 C61 C62 63.7(4) . . . . ?
C54 C53 C61 C63 -60.8(4) . . . . ?
C54 C55 C56 C57 -0.6(6) . . . . ?
C73 C65 C64 C69 175.0(3) . . . . ?
C73 C65 C64 C51 -10.7(4) . . . . ?
C73 C65 C66 C67 -178.6(3) . . . . ?
C31 C23 C24 C25 175.9(7) . . . . ?
C40 C39 C38 C37 -179.7(3) . . . . ?
B2 N3 C43 C52 -20.5(4) . . . . ?
B2 N3 C43 C44 172.4(3) . . . . ?
B2 N3 C46 C47 7.9(4) . . . . ?
B2 N3 C46 C45 -173.1(2) . . . . ?
B2 N4 C48 C47 6.4(4) . . . . ?
B2 N4 C48 C49 -177.0(3) . . . . ?
B2 N4 C51 C64 -1.9(5) . . . . ?
B2 N4 C51 C50 176.9(3) . . . . ?
C42 C35 C36 C37 -178.3(3) . . . . ?
C16 C15 C10 C11 178.1(4) . . . . ?
C16 C15 C10 C1 0.6(5) . . . . ?
C16 C15 C14 C13 -177.9(4) . . . . ?
C83 C79 C80 C81 179.0(3) . . . . ?
C87 C87 C86 C85 175.7(4) 2_677 . . . ?
C16A C15 C10 C11 -177.8(9) . . . . ?
C16A C15 C10 C1 4.7(9) . . . . ?
C16A C15 C14 C13 177.7(10) . . . . ?
C31A C23 C24 C25 -173.4(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5324(7)
2 0.4676(7)

_twin_special_details            
;
Component 2 rotated by 179.9857° 
around [-0.00 -0.00 1.00] (reciprocal) or [-0.39 -0.20 0.90] (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_1-Br
_database_code_depnum_ccdc_archive 'CCDC 2277692'
loop_
_audit_author_name
_audit_author_address
'Jamie Hicks'
;Australian National University
Australia
;
_audit_update_record             
;
2023-06-29 deposited with the CCDC.	2023-07-14 downloaded from the CCDC.
;
_audit_creation_date             2023-06-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H49 B Br2 N2, C6 H14'
_chemical_formula_sum            'C48 H63 B Br2 N2'
_chemical_formula_weight         838.63
_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'
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'

_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                   10.3900(3)
_cell_length_b                   14.6043(3)
_cell_length_c                   15.6325(4)
_cell_angle_alpha                81.880(2)
_cell_angle_beta                 73.939(2)
_cell_angle_gamma                89.774(2)
_cell_volume                     2255.06(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8953
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      73.3640
_cell_measurement_theta_min      5.2860
_shelx_estimated_absorpt_T_max   0.844
_shelx_estimated_absorpt_T_min   0.660
_exptl_absorpt_coefficient_mu    2.514
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88784
_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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15086
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.798
_diffrn_reflns_theta_min         3.944
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.994
_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      8.00 108.00   1.00    1.00    --   36.95  19.00 150.00  100
  2  ω     42.00  97.00   1.00    1.00    --   36.95  57.00   0.00   55
  3  ω     24.00  73.00   1.00    1.00    --   36.95 -99.00  90.00   49
  4  ω     21.00 101.00   1.00    1.00    --   36.95  57.00  60.00   80
  5  ω    -26.00  54.00   1.00    1.00    --   36.95 -57.00-180.00   80
  6  ω    -28.00  29.00   1.00    1.00    --   36.95 -57.00 -90.00   57
  7  ω     32.00  75.00   1.00    1.00    --   36.95 -99.00 -60.00   43
  8  ω      6.00  76.00   1.00    1.00    --   36.95 -99.00 150.00   70
  9  ω     42.00 127.00   1.00    4.00    --  111.00 -38.00 -30.00   85
 10  ω     43.00 128.00   1.00    4.00    --  111.00 -50.00 150.00   85
 11  ω     51.00 138.00   1.00    4.00    --  111.00 -77.00  30.00   87
 12  ω     44.00  71.00   1.00    4.00    --  111.00-111.00 -60.00   27
 13  ω     84.00 109.00   1.00    4.00    --  111.00-111.00 -60.00   25
 14  ω     44.00 106.00   1.00    4.00    --  111.00 -92.00-180.00   62
 15  ω     42.00 124.00   1.00    4.00    --  111.00 -38.00-120.00   82
 16  ω     56.00 108.00   1.00    4.00    --  111.00-111.00  30.00   52
 17  ω     84.00 109.00   1.00    4.00    --  111.00-111.00 150.00   25
 18  ω     55.00  81.00   1.00    4.00    --  111.00-111.00 150.00   26
 19  ω     95.00 144.00   1.00    4.00    --  111.00  50.00 120.00   49
 20  ω     63.00 125.00   1.00    4.00    --  111.00 -77.00-120.00   62
 21  ω    109.00 172.00   1.00    4.00    --  111.00  77.00 -60.00   63
 22  ω     44.00 177.00   1.00    4.00    --  111.00   0.00 -90.00  133
;
_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                7958
_reflns_number_total             8841
_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         0.668
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         8841
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0341
_refine_ls_restrained_S_all      1.054
_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)+(0.0417P)²+1.3460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0895
_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
 C44-C43 = C45-C44 = C46-C45 = C47-C46 = C48-C47
 1.53 with sigma of 0.008
 C44A-C43A = C45A-C44A = C46A-C45A = C47A-C46A = C48A-C47A
 1.53 with sigma of 0.008
 C43-C45 = C44-C46 = C45-C47 = C46-C48
 2.5 with sigma of 0.008
 C43A-C45A = C44A-C46A = C45A-C47A = C46A-C48A
 2.5 with sigma of 0.008
3. Uiso/Uaniso restraints and constraints
C48 \\sim C47 \\sim C46 \\sim C45 \\sim C44 \\sim C43: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
C48A \\sim C47A \\sim C46A \\sim C45A \\sim C44A \\sim C43A: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
Uanis(C41) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
4. Others
 Fixed Sof: C45(0.75) H45A(0.75) H45B(0.75) C46(0.75) H46A(0.75) H46B(0.75)
 C47(0.75) H47A(0.75) H47B(0.75) C44(0.75) H44A(0.75) H44B(0.75) C43(0.75)
 H43A(0.75) H43B(0.75) H43C(0.75) C48(0.75) H48A(0.75) H48B(0.75) H48C(0.75)
 C44A(0.25) H44C(0.25) H44D(0.25) C43A(0.25) H43D(0.25) H43E(0.25) H43F(0.25)
 C47A(0.25) H47C(0.25) H47D(0.25) C45A(0.25) H45C(0.25) H45D(0.25) C46A(0.25)
 H46C(0.25) H46D(0.25) C48A(0.25) H48D(0.25) H48E(0.25) H48F(0.25)
5.a Ternary CH refined with riding coordinates:
 C28(H28), C16(H16), C31(H31), C19(H19)
5.b Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C44(H44A,H44B), C44A(H44C,
 H44D), C47A(H47C,H47D), C45A(H45C,H45D), C46A(H46C,H46D)
5.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C2(H2), C3(H3), C12(H12), C38(H38), C24(H24), C26(H26),
 C25(H25), C13(H13), C36(H36), C14(H14)
5.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C21(H21A,H21B,H21C), C33(H33A,H33B,H33C), C30(H30A,H30B,
 H30C), C42(H42A,H42B,H42C), C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C18(H18A,
 H18B,H18C), C41(H41A,H41B,H41C), C40(H40A,H40B,H40C), C32(H32A,H32B,H32C),
 C43(H43A,H43B,H43C), C48(H48A,H48B,H48C), C43A(H43D,H43E,H43F), C48A(H48D,H48E,
 H48F)
;
_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 0.69090(3) 0.68913(2) 0.80614(2) 0.03678(7) Uani 1 1 d . . . . .
Br2 Br 0.92819(2) 0.73033(2) 0.61347(2) 0.03774(7) Uani 1 1 d . . . . .
N1 N 0.66475(16) 0.80831(10) 0.64325(10) 0.0211(3) Uani 1 1 d . . . . .
N2 N 0.67236(15) 0.63759(10) 0.63395(10) 0.0206(3) Uani 1 1 d . . . . .
C6 C 0.63410(18) 0.65656(13) 0.55416(12) 0.0219(3) Uani 1 1 d . . . . .
C7 C 0.61727(19) 0.57282(13) 0.52348(13) 0.0244(4) Uani 1 1 d . . . . .
H7 H 0.592635 0.565615 0.470578 0.029 Uiso 1 1 calc R U . . .
C5 C 0.60851(18) 0.74604(12) 0.52057(12) 0.0213(3) Uani 1 1 d . . . . .
C9 C 0.67666(18) 0.54387(12) 0.65250(13) 0.0225(4) Uani 1 1 d . . . . .
C34 C 0.55447(19) 0.76235(12) 0.44076(13) 0.0232(4) Uani 1 1 d . . . . .
C8 C 0.6435(2) 0.50284(13) 0.58511(14) 0.0265(4) Uani 1 1 d . . . . .
H8 H 0.639671 0.438377 0.582315 0.032 Uiso 1 1 calc R U . . .
C4 C 0.62345(19) 0.81978(13) 0.56452(13) 0.0231(4) Uani 1 1 d . . . . .
C1 C 0.66283(19) 0.89307(13) 0.67052(13) 0.0237(4) Uani 1 1 d . . . . .
C10 C 0.6970(2) 0.91658(13) 0.75151(13) 0.0250(4) Uani 1 1 d . . . . .
C2 C 0.6200(2) 0.95851(13) 0.60992(14) 0.0292(4) Uani 1 1 d . . . . .
H2 H 0.609283 1.022538 0.613891 0.035 Uiso 1 1 calc R U . . .
C27 C 0.8297(2) 0.45703(13) 0.73097(14) 0.0275(4) Uani 1 1 d . . . . .
C22 C 0.7018(2) 0.48986(12) 0.73423(13) 0.0238(4) Uani 1 1 d . . . . .
C3 C 0.5965(2) 0.91321(14) 0.54380(14) 0.0286(4) Uani 1 1 d . . . . .
H3 H 0.567466 0.940174 0.493676 0.034 Uiso 1 1 calc R U . . .
C35 C 0.6411(2) 0.78609(14) 0.35439(14) 0.0300(4) Uani 1 1 d . . . . .
C39 C 0.4154(2) 0.75433(14) 0.45421(16) 0.0314(4) Uani 1 1 d . . . . .
C23 C 0.5923(2) 0.46616(14) 0.81039(14) 0.0279(4) Uani 1 1 d . . . . .
C15 C 0.5968(2) 0.90895(14) 0.83402(14) 0.0312(4) Uani 1 1 d . . . . .
C28 C 0.9459(2) 0.47491(15) 0.64637(15) 0.0314(4) Uani 1 1 d . . . . .
H28 H 0.923633 0.529130 0.606942 0.038 Uiso 1 1 calc R U . . .
C12 C 0.8514(3) 0.98424(16) 0.81666(17) 0.0395(5) Uani 1 1 d . . . . .
H12 H 0.937385 1.010183 0.811607 0.047 Uiso 1 1 calc R U . . .
C11 C 0.8254(2) 0.95543(14) 0.74142(15) 0.0298(4) Uani 1 1 d . . . . .
C38 C 0.3673(3) 0.77060(15) 0.37847(19) 0.0407(6) Uani 1 1 d . . . . .
H38 H 0.273594 0.764470 0.386507 0.049 Uiso 1 1 calc R U . . .
C16 C 0.4560(2) 0.87282(16) 0.84308(16) 0.0368(5) Uani 1 1 d . . . . .
H16 H 0.461805 0.833867 0.794509 0.044 Uiso 1 1 calc R U . . .
C24 C 0.6140(2) 0.41007(16) 0.88476(15) 0.0369(5) Uani 1 1 d . . . . .
H24 H 0.541058 0.392620 0.936800 0.044 Uiso 1 1 calc R U . . .
C26 C 0.8468(2) 0.40203(16) 0.80754(16) 0.0365(5) Uani 1 1 d . . . . .
H26 H 0.932829 0.379703 0.807331 0.044 Uiso 1 1 calc R U . . .
C31 C 0.4516(2) 0.49712(15) 0.81219(15) 0.0337(4) Uani 1 1 d . . . . .
H31 H 0.460241 0.552020 0.764578 0.040 Uiso 1 1 calc R U . . .
C25 C 0.7403(3) 0.37974(18) 0.88339(16) 0.0418(5) Uani 1 1 d . . . . .
H25 H 0.754213 0.343164 0.935149 0.050 Uiso 1 1 calc R U . . .
C37 C 0.4502(3) 0.79512(15) 0.29274(18) 0.0425(6) Uani 1 1 d . . . . .
C13 C 0.7545(3) 0.97566(18) 0.89810(17) 0.0446(6) Uani 1 1 d . . . . .
H13 H 0.774153 0.995460 0.948589 0.054 Uiso 1 1 calc R U . . .
C19 C 0.9309(2) 0.97128(15) 0.65122(16) 0.0345(5) Uani 1 1 d . . . . .
H19 H 0.904889 0.931220 0.611411 0.041 Uiso 1 1 calc R U . . .
C29 C 0.9616(3) 0.39209(17) 0.59480(17) 0.0416(5) Uani 1 1 d . . . . .
H29A H 0.969530 0.335691 0.634915 0.062 Uiso 1 1 calc R U . . .
H29B H 1.042393 0.401941 0.543704 0.062 Uiso 1 1 calc R U . . .
H29C H 0.883039 0.385570 0.572738 0.062 Uiso 1 1 calc R U . . .
C36 C 0.5865(3) 0.80275(15) 0.28180(15) 0.0397(5) Uani 1 1 d . . . . .
H36 H 0.644867 0.819863 0.223014 0.048 Uiso 1 1 calc R U . . .
B1 B 0.7245(2) 0.71656(14) 0.67315(14) 0.0227(4) Uani 1 1 d . . . . .
C21 C 0.9330(3) 1.07172(17) 0.60704(18) 0.0445(6) Uani 1 1 d . . . . .
H21A H 0.845816 1.085236 0.596290 0.067 Uiso 1 1 calc R U . . .
H21B H 1.003219 1.081246 0.549645 0.067 Uiso 1 1 calc R U . . .
H21C H 0.951147 1.113096 0.646854 0.067 Uiso 1 1 calc R U . . .
C33 C 0.3723(3) 0.4207(2) 0.7891(2) 0.0508(6) Uani 1 1 d . . . . .
H33A H 0.418143 0.406677 0.728950 0.076 Uiso 1 1 calc R U . . .
H33B H 0.282099 0.441590 0.790351 0.076 Uiso 1 1 calc R U . . .
H33C H 0.365723 0.365003 0.833357 0.076 Uiso 1 1 calc R U . . .
C30 C 1.0777(2) 0.49934(18) 0.66467(19) 0.0443(6) Uani 1 1 d . . . . .
H30A H 1.064599 0.550744 0.699929 0.067 Uiso 1 1 calc R U . . .
H30B H 1.146222 0.517582 0.607420 0.067 Uiso 1 1 calc R U . . .
H30C H 1.106848 0.445362 0.698421 0.067 Uiso 1 1 calc R U . . .
C14 C 0.6286(3) 0.93838(16) 0.90671(15) 0.0403(5) Uani 1 1 d . . . . .
H14 H 0.562739 0.932773 0.963291 0.048 Uiso 1 1 calc R U . . .
C42 C 0.7903(3) 0.7930(2) 0.33910(17) 0.0460(6) Uani 1 1 d . . . . .
H42A H 0.809855 0.812262 0.391901 0.069 Uiso 1 1 calc R U . . .
H42B H 0.829929 0.838741 0.286029 0.069 Uiso 1 1 calc R U . . .
H42C H 0.828344 0.732577 0.329411 0.069 Uiso 1 1 calc R U . . .
C17 C 0.3649(3) 0.95333(19) 0.8288(2) 0.0501(6) Uani 1 1 d . . . . .
H17A H 0.357362 0.992731 0.875667 0.075 Uiso 1 1 calc R U . . .
H17B H 0.275825 0.928698 0.832113 0.075 Uiso 1 1 calc R U . . .
H17C H 0.403562 0.989922 0.769578 0.075 Uiso 1 1 calc R U . . .
C20 C 1.0717(3) 0.94426(18) 0.6576(2) 0.0473(6) Uani 1 1 d . . . . .
H20A H 1.102600 0.985156 0.693071 0.071 Uiso 1 1 calc R U . . .
H20B H 1.133887 0.950428 0.597023 0.071 Uiso 1 1 calc R U . . .
H20C H 1.068247 0.880009 0.686814 0.071 Uiso 1 1 calc R U . . .
C18 C 0.3930(3) 0.8124(2) 0.93334(19) 0.0533(7) Uani 1 1 d . . . . .
H18A H 0.452261 0.761891 0.942555 0.080 Uiso 1 1 calc R U . . .
H18B H 0.306062 0.786592 0.933294 0.080 Uiso 1 1 calc R U . . .
H18C H 0.380143 0.850064 0.982010 0.080 Uiso 1 1 calc R U . . .
C41 C 0.3941(4) 0.8134(2) 0.2127(2) 0.0648(9) Uani 1 1 d . U . . .
H41A H 0.318684 0.769788 0.220949 0.097 Uiso 1 1 calc R U . . .
H41B H 0.464025 0.805379 0.157823 0.097 Uiso 1 1 calc R U . . .
H41C H 0.363073 0.876865 0.207410 0.097 Uiso 1 1 calc R U . . .
C40 C 0.3207(2) 0.7296(2) 0.54637(19) 0.0492(6) Uani 1 1 d . . . . .
H40A H 0.341533 0.668619 0.573384 0.074 Uiso 1 1 calc R U . . .
H40B H 0.228502 0.727957 0.542021 0.074 Uiso 1 1 calc R U . . .
H40C H 0.330305 0.775985 0.583991 0.074 Uiso 1 1 calc R U . . .
C32 C 0.3754(3) 0.5265(2) 0.90237(19) 0.0531(7) Uani 1 1 d . . . . .
H32A H 0.359368 0.472637 0.949642 0.080 Uiso 1 1 calc R U . . .
H32B H 0.289463 0.551519 0.898016 0.080 Uiso 1 1 calc R U . . .
H32C H 0.428725 0.573973 0.917131 0.080 Uiso 1 1 calc R U . . .
C45 C 0.1229(4) 0.2547(3) 1.0112(3) 0.0663(10) Uani 0.75 1 d D U P A 1
H45A H 0.169537 0.315330 1.004777 0.080 Uiso 0.75 1 calc R U P A 1
H45B H 0.190212 0.206400 1.010370 0.080 Uiso 0.75 1 calc R U P A 1
C46 C 0.0182(4) 0.2390(3) 1.1011(3) 0.0626(9) Uani 0.75 1 d D U P A 1
H46A H -0.040155 0.185050 1.102388 0.075 Uiso 0.75 1 calc R U P A 1
H46B H 0.063820 0.223013 1.148740 0.075 Uiso 0.75 1 calc R U P A 1
C47 C -0.0686(5) 0.3199(4) 1.1229(3) 0.0695(12) Uani 0.75 1 d D U P A 1
H47A H -0.113816 0.336917 1.075136 0.083 Uiso 0.75 1 calc R U P A 1
H47B H -0.011433 0.373634 1.123727 0.083 Uiso 0.75 1 calc R U P A 1
C44 C 0.0688(5) 0.2532(4) 0.9320(3) 0.0727(12) Uani 0.75 1 d D U P A 1
H44A H 0.141632 0.273070 0.876336 0.087 Uiso 0.75 1 calc R U P A 1
H44B H -0.002284 0.298936 0.934872 0.087 Uiso 0.75 1 calc R U P A 1
C43 C 0.0119(6) 0.1604(4) 0.9258(4) 0.095(2) Uani 0.75 1 d D U P A 1
H43A H -0.028174 0.166479 0.875549 0.142 Uiso 0.75 1 calc R U P A 1
H43B H -0.056772 0.138194 0.981995 0.142 Uiso 0.75 1 calc R U P A 1
H43C H 0.083805 0.116077 0.915883 0.142 Uiso 0.75 1 calc R U P A 1
C48 C -0.1750(5) 0.2982(4) 1.2144(3) 0.0681(12) Uani 0.75 1 d D U P A 1
H48A H -0.235279 0.247505 1.212528 0.102 Uiso 0.75 1 calc R U P A 1
H48B H -0.226688 0.353307 1.227228 0.102 Uiso 0.75 1 calc R U P A 1
H48C H -0.130686 0.279829 1.261632 0.102 Uiso 0.75 1 calc R U P A 1
C44A C 0.1308(13) 0.2017(10) 0.9447(10) 0.088(3) Uani 0.25 1 d D U P B 2
H44C H 0.171217 0.242871 0.887434 0.106 Uiso 0.25 1 calc R U P B 2
H44D H 0.203130 0.182032 0.972518 0.106 Uiso 0.25 1 calc R U P B 2
C43A C 0.0626(17) 0.1175(11) 0.9266(14) 0.099(5) Uani 0.25 1 d D U P B 2
H43D H -0.009642 0.137430 0.899825 0.149 Uiso 0.25 1 calc R U P B 2
H43E H 0.025167 0.076206 0.983274 0.149 Uiso 0.25 1 calc R U P B 2
H43F H 0.128247 0.084534 0.884966 0.149 Uiso 0.25 1 calc R U P B 2
C47A C -0.0050(19) 0.3944(11) 1.0902(12) 0.116(4) Uani 0.25 1 d D U P B 2
H47C H -0.069189 0.429969 1.063442 0.140 Uiso 0.25 1 calc R U P B 2
H47D H 0.049602 0.438758 1.109190 0.140 Uiso 0.25 1 calc R U P B 2
C45A C 0.0248(13) 0.2544(10) 1.0090(11) 0.100(3) Uani 0.25 1 d D U P B 2
H45C H -0.052178 0.267686 0.984092 0.120 Uiso 0.25 1 calc R U P B 2
H45D H -0.008452 0.215248 1.068343 0.120 Uiso 0.25 1 calc R U P B 2
C46A C 0.0857(16) 0.3432(11) 1.0203(12) 0.116(4) Uani 0.25 1 d D U P B 2
H46C H 0.109857 0.384256 0.961663 0.139 Uiso 0.25 1 calc R U P B 2
H46D H 0.169443 0.329668 1.037359 0.139 Uiso 0.25 1 calc R U P B 2
C48A C -0.082(2) 0.3275(17) 1.1718(12) 0.125(6) Uani 0.25 1 d D U P B 2
H48D H -0.115411 0.274034 1.151868 0.188 Uiso 0.25 1 calc R U P B 2
H48E H -0.157231 0.358739 1.207329 0.188 Uiso 0.25 1 calc R U P B 2
H48F H -0.021932 0.306577 1.208757 0.188 Uiso 0.25 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
Br1 B1 1.992(2) . ?
Br2 B1 2.061(2) . ?
N1 C4 1.400(2) . ?
N1 C1 1.363(2) . ?
N1 B1 1.541(2) . ?
N2 C6 1.402(2) . ?
N2 C9 1.362(2) . ?
N2 B1 1.545(2) . ?
C6 C7 1.404(3) . ?
C6 C5 1.391(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(3) . ?
C5 C34 1.494(2) . ?
C5 C4 1.388(3) . ?
C9 C8 1.403(3) . ?
C9 C22 1.490(2) . ?
C34 C35 1.397(3) . ?
C34 C39 1.405(3) . ?
C8 H8 0.9500 . ?
C4 C3 1.403(3) . ?
C1 C10 1.490(3) . ?
C1 C2 1.408(3) . ?
C10 C15 1.406(3) . ?
C10 C11 1.411(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(3) . ?
C27 C22 1.401(3) . ?
C27 C28 1.516(3) . ?
C27 C26 1.398(3) . ?
C22 C23 1.403(3) . ?
C3 H3 0.9500 . ?
C35 C36 1.395(3) . ?
C35 C42 1.504(3) . ?
C39 C38 1.398(3) . ?
C39 C40 1.498(3) . ?
C23 C24 1.396(3) . ?
C23 C31 1.522(3) . ?
C15 C16 1.520(3) . ?
C15 C14 1.390(3) . ?
C28 H28 1.0000 . ?
C28 C29 1.530(3) . ?
C28 C30 1.528(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.396(3) . ?
C12 C13 1.378(4) . ?
C11 C19 1.516(3) . ?
C38 H38 0.9500 . ?
C38 C37 1.376(4) . ?
C16 H16 1.0000 . ?
C16 C17 1.537(3) . ?
C16 C18 1.530(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.379(3) . ?
C31 H31 1.0000 . ?
C31 C33 1.529(3) . ?
C31 C32 1.532(3) . ?
C25 H25 0.9500 . ?
C37 C36 1.381(4) . ?
C37 C41 1.512(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(4) . ?
C19 H19 1.0000 . ?
C19 C21 1.528(3) . ?
C19 C20 1.540(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C36 H36 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C14 H14 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 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 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.508(5) . ?
C45 C44 1.497(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.504(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.539(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C43 1.507(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C44A C43A 1.521(8) . ?
C44A C45A 1.554(8) . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C47A H47C 0.9900 . ?
C47A H47D 0.9900 . ?
C47A C46A 1.515(7) . ?
C47A C48A 1.519(8) . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?
C45A C46A 1.500(8) . ?
C46A H46C 0.9900 . ?
C46A H46D 0.9900 . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 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
C4 N1 B1 120.21(15) . . ?
C1 N1 C4 107.06(15) . . ?
C1 N1 B1 131.67(16) . . ?
C6 N2 B1 120.35(15) . . ?
C9 N2 C6 106.79(15) . . ?
C9 N2 B1 131.70(15) . . ?
N2 C6 C7 108.99(16) . . ?
C5 C6 N2 121.50(17) . . ?
C5 C6 C7 129.30(17) . . ?
C6 C7 H7 126.6 . . ?
C8 C7 C6 106.77(17) . . ?
C8 C7 H7 126.6 . . ?
C6 C5 C34 119.98(16) . . ?
C4 C5 C6 120.47(17) . . ?
C4 C5 C34 119.39(16) . . ?
N2 C9 C8 109.55(16) . . ?
N2 C9 C22 126.88(17) . . ?
C8 C9 C22 123.41(16) . . ?
C35 C34 C5 120.37(18) . . ?
C35 C34 C39 120.73(18) . . ?
C39 C34 C5 118.90(18) . . ?
C7 C8 C9 107.90(17) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
N1 C4 C3 108.83(16) . . ?
C5 C4 N1 122.33(16) . . ?
C5 C4 C3 128.78(18) . . ?
N1 C1 C10 127.49(17) . . ?
N1 C1 C2 109.17(16) . . ?
C2 C1 C10 123.33(17) . . ?
C15 C10 C1 119.38(19) . . ?
C15 C10 C11 121.33(19) . . ?
C11 C10 C1 118.94(18) . . ?
C1 C2 H2 126.1 . . ?
C3 C2 C1 107.89(17) . . ?
C3 C2 H2 126.1 . . ?
C22 C27 C28 122.17(18) . . ?
C26 C27 C22 117.9(2) . . ?
C26 C27 C28 119.80(19) . . ?
C27 C22 C9 119.88(18) . . ?
C27 C22 C23 121.62(18) . . ?
C23 C22 C9 118.24(17) . . ?
C4 C3 H3 126.5 . . ?
C2 C3 C4 107.04(17) . . ?
C2 C3 H3 126.5 . . ?
C34 C35 C42 121.12(19) . . ?
C36 C35 C34 118.7(2) . . ?
C36 C35 C42 120.2(2) . . ?
C34 C39 C40 121.5(2) . . ?
C38 C39 C34 117.8(2) . . ?
C38 C39 C40 120.7(2) . . ?
C22 C23 C31 121.76(18) . . ?
C24 C23 C22 118.30(19) . . ?
C24 C23 C31 119.9(2) . . ?
C10 C15 C16 121.19(19) . . ?
C14 C15 C10 118.2(2) . . ?
C14 C15 C16 120.6(2) . . ?
C27 C28 H28 107.4 . . ?
C27 C28 C29 110.43(18) . . ?
C27 C28 C30 113.14(19) . . ?
C29 C28 H28 107.4 . . ?
C30 C28 H28 107.4 . . ?
C30 C28 C29 110.72(19) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C13 C12 C11 121.1(2) . . ?
C10 C11 C19 122.00(18) . . ?
C12 C11 C10 117.9(2) . . ?
C12 C11 C19 120.0(2) . . ?
C39 C38 H38 118.6 . . ?
C37 C38 C39 122.7(2) . . ?
C37 C38 H38 118.6 . . ?
C15 C16 H16 107.7 . . ?
C15 C16 C17 110.57(19) . . ?
C15 C16 C18 113.1(2) . . ?
C17 C16 H16 107.7 . . ?
C18 C16 H16 107.7 . . ?
C18 C16 C17 109.9(2) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.6(2) . . ?
C25 C24 H24 119.7 . . ?
C27 C26 H26 119.5 . . ?
C25 C26 C27 120.9(2) . . ?
C25 C26 H26 119.5 . . ?
C23 C31 H31 107.7 . . ?
C23 C31 C33 110.29(19) . . ?
C23 C31 C32 112.8(2) . . ?
C33 C31 H31 107.7 . . ?
C33 C31 C32 110.4(2) . . ?
C32 C31 H31 107.7 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(2) . . ?
C26 C25 H25 119.7 . . ?
C38 C37 C36 118.1(2) . . ?
C38 C37 C41 121.1(3) . . ?
C36 C37 C41 120.8(3) . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.3(2) . . ?
C14 C13 H13 119.8 . . ?
C11 C19 H19 107.5 . . ?
C11 C19 C21 110.48(19) . . ?
C11 C19 C20 113.0(2) . . ?
C21 C19 H19 107.5 . . ?
C21 C19 C20 110.6(2) . . ?
C20 C19 H19 107.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C36 H36 119.0 . . ?
C37 C36 C35 122.0(2) . . ?
C37 C36 H36 119.0 . . ?
Br1 B1 Br2 109.09(9) . . ?
N1 B1 Br1 112.69(13) . . ?
N1 B1 Br2 106.47(13) . . ?
N1 B1 N2 109.31(15) . . ?
N2 B1 Br1 112.48(13) . . ?
N2 B1 Br2 106.43(13) . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C15 C14 H14 119.4 . . ?
C13 C14 C15 121.1(2) . . ?
C13 C14 H14 119.4 . . ?
C35 C42 H42A 109.5 . . ?
C35 C42 H42B 109.5 . . ?
C35 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 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 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
H45A C45 H45B 107.6 . . ?
C46 C45 H45A 108.7 . . ?
C46 C45 H45B 108.7 . . ?
C44 C45 H45A 108.7 . . ?
C44 C45 H45B 108.7 . . ?
C44 C45 C46 114.4(3) . . ?
C45 C46 H46A 108.5 . . ?
C45 C46 H46B 108.5 . . ?
H46A C46 H46B 107.5 . . ?
C47 C46 C45 114.9(4) . . ?
C47 C46 H46A 108.5 . . ?
C47 C46 H46B 108.5 . . ?
C46 C47 H47A 109.2 . . ?
C46 C47 H47B 109.2 . . ?
C46 C47 C48 112.0(4) . . ?
H47A C47 H47B 107.9 . . ?
C48 C47 H47A 109.2 . . ?
C48 C47 H47B 109.2 . . ?
C45 C44 H44A 108.6 . . ?
C45 C44 H44B 108.6 . . ?
C45 C44 C43 114.6(4) . . ?
H44A C44 H44B 107.6 . . ?
C43 C44 H44A 108.6 . . ?
C43 C44 H44B 108.6 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 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 . . ?
H44C C44A H44D 108.3 . . ?
C43A C44A H44C 109.9 . . ?
C43A C44A H44D 109.9 . . ?
C43A C44A C45A 108.8(7) . . ?
C45A C44A H44C 109.9 . . ?
C45A C44A H44D 109.9 . . ?
C44A C43A H43D 109.5 . . ?
C44A C43A H43E 109.5 . . ?
C44A C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
H47C C47A H47D 108.0 . . ?
C46A C47A H47C 109.4 . . ?
C46A C47A H47D 109.4 . . ?
C46A C47A C48A 111.1(7) . . ?
C48A C47A H47C 109.4 . . ?
C48A C47A H47D 109.4 . . ?
C44A C45A H45C 109.6 . . ?
C44A C45A H45D 109.6 . . ?
H45C C45A H45D 108.2 . . ?
C46A C45A C44A 110.1(7) . . ?
C46A C45A H45C 109.6 . . ?
C46A C45A H45D 109.6 . . ?
C47A C46A H46C 108.7 . . ?
C47A C46A H46D 108.7 . . ?
C45A C46A C47A 114.1(7) . . ?
C45A C46A H46C 108.7 . . ?
C45A C46A H46D 108.7 . . ?
H46C C46A H46D 107.6 . . ?
C47A C48A H48D 109.5 . . ?
C47A C48A H48E 109.5 . . ?
C47A C48A H48F 109.5 . . ?
H48D C48A H48E 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 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
N1 C4 C3 C2 -0.5(2) . . . . ?
N1 C1 C10 C15 -87.6(3) . . . . ?
N1 C1 C10 C11 99.2(2) . . . . ?
N1 C1 C2 C3 -0.6(2) . . . . ?
N2 C6 C7 C8 0.8(2) . . . . ?
N2 C6 C5 C34 -173.71(17) . . . . ?
N2 C6 C5 C4 1.6(3) . . . . ?
N2 C9 C8 C7 -0.3(2) . . . . ?
N2 C9 C22 C27 -99.5(2) . . . . ?
N2 C9 C22 C23 86.2(2) . . . . ?
C6 N2 C9 C8 0.8(2) . . . . ?
C6 N2 C9 C22 -174.79(18) . . . . ?
C6 N2 B1 Br1 152.83(14) . . . . ?
C6 N2 B1 Br2 -87.76(17) . . . . ?
C6 N2 B1 N1 26.9(2) . . . . ?
C6 C7 C8 C9 -0.3(2) . . . . ?
C6 C5 C34 C35 -95.1(2) . . . . ?
C6 C5 C34 C39 85.5(2) . . . . ?
C6 C5 C4 N1 0.2(3) . . . . ?
C6 C5 C4 C3 -176.6(2) . . . . ?
C7 C6 C5 C34 0.4(3) . . . . ?
C7 C6 C5 C4 175.63(19) . . . . ?
C5 C6 C7 C8 -173.9(2) . . . . ?
C5 C34 C35 C36 -178.61(18) . . . . ?
C5 C34 C35 C42 1.9(3) . . . . ?
C5 C34 C39 C38 179.55(18) . . . . ?
C5 C34 C39 C40 -0.2(3) . . . . ?
C5 C4 C3 C2 176.7(2) . . . . ?
C9 N2 C6 C7 -1.0(2) . . . . ?
C9 N2 C6 C5 174.18(17) . . . . ?
C9 N2 B1 Br1 -41.3(2) . . . . ?
C9 N2 B1 Br2 78.2(2) . . . . ?
C9 N2 B1 N1 -167.23(18) . . . . ?
C9 C22 C23 C24 175.55(19) . . . . ?
C9 C22 C23 C31 -2.3(3) . . . . ?
C34 C5 C4 N1 175.53(17) . . . . ?
C34 C5 C4 C3 -1.3(3) . . . . ?
C34 C35 C36 C37 -1.0(3) . . . . ?
C34 C39 C38 C37 -1.0(3) . . . . ?
C8 C9 C22 C27 85.5(2) . . . . ?
C8 C9 C22 C23 -88.8(2) . . . . ?
C4 N1 C1 C10 179.24(19) . . . . ?
C4 N1 C1 C2 0.2(2) . . . . ?
C4 N1 B1 Br1 -150.92(14) . . . . ?
C4 N1 B1 Br2 89.53(17) . . . . ?
C4 N1 B1 N2 -25.1(2) . . . . ?
C4 C5 C34 C35 89.5(2) . . . . ?
C4 C5 C34 C39 -89.8(2) . . . . ?
C1 N1 C4 C5 -177.24(18) . . . . ?
C1 N1 C4 C3 0.2(2) . . . . ?
C1 N1 B1 Br1 42.6(3) . . . . ?
C1 N1 B1 Br2 -77.0(2) . . . . ?
C1 N1 B1 N2 168.40(18) . . . . ?
C1 C10 C15 C16 2.9(3) . . . . ?
C1 C10 C15 C14 -174.90(18) . . . . ?
C1 C10 C11 C12 174.61(18) . . . . ?
C1 C10 C11 C19 -1.9(3) . . . . ?
C1 C2 C3 C4 0.6(2) . . . . ?
C10 C1 C2 C3 -179.61(19) . . . . ?
C10 C15 C16 C17 -93.8(2) . . . . ?
C10 C15 C16 C18 142.6(2) . . . . ?
C10 C15 C14 C13 1.1(3) . . . . ?
C10 C11 C19 C21 97.8(2) . . . . ?
C10 C11 C19 C20 -137.6(2) . . . . ?
C2 C1 C10 C15 91.3(2) . . . . ?
C2 C1 C10 C11 -82.0(3) . . . . ?
C27 C22 C23 C24 1.4(3) . . . . ?
C27 C22 C23 C31 -176.42(19) . . . . ?
C27 C26 C25 C24 1.1(4) . . . . ?
C22 C9 C8 C7 175.45(18) . . . . ?
C22 C27 C28 C29 -96.7(2) . . . . ?
C22 C27 C28 C30 138.6(2) . . . . ?
C22 C27 C26 C25 0.9(3) . . . . ?
C22 C23 C24 C25 0.7(3) . . . . ?
C22 C23 C31 C33 96.1(2) . . . . ?
C22 C23 C31 C32 -140.0(2) . . . . ?
C35 C34 C39 C38 0.2(3) . . . . ?
C35 C34 C39 C40 -179.6(2) . . . . ?
C39 C34 C35 C36 0.7(3) . . . . ?
C39 C34 C35 C42 -178.8(2) . . . . ?
C39 C38 C37 C36 0.7(3) . . . . ?
C39 C38 C37 C41 -179.2(2) . . . . ?
C23 C24 C25 C26 -1.9(4) . . . . ?
C15 C10 C11 C12 1.5(3) . . . . ?
C15 C10 C11 C19 -174.97(19) . . . . ?
C28 C27 C22 C9 0.3(3) . . . . ?
C28 C27 C22 C23 174.38(19) . . . . ?
C28 C27 C26 C25 -175.7(2) . . . . ?
C12 C11 C19 C21 -78.6(3) . . . . ?
C12 C11 C19 C20 46.0(3) . . . . ?
C12 C13 C14 C15 -0.1(4) . . . . ?
C11 C10 C15 C16 176.02(18) . . . . ?
C11 C10 C15 C14 -1.8(3) . . . . ?
C11 C12 C13 C14 -0.2(4) . . . . ?
C38 C37 C36 C35 0.2(3) . . . . ?
C16 C15 C14 C13 -176.7(2) . . . . ?
C24 C23 C31 C33 -81.7(3) . . . . ?
C24 C23 C31 C32 42.2(3) . . . . ?
C26 C27 C22 C9 -176.26(19) . . . . ?
C26 C27 C22 C23 -2.2(3) . . . . ?
C26 C27 C28 C29 79.8(3) . . . . ?
C26 C27 C28 C30 -44.9(3) . . . . ?
C31 C23 C24 C25 178.5(2) . . . . ?
C13 C12 C11 C10 -0.5(3) . . . . ?
C13 C12 C11 C19 176.1(2) . . . . ?
B1 N1 C4 C5 13.2(3) . . . . ?
B1 N1 C4 C3 -169.36(17) . . . . ?
B1 N1 C1 C10 -12.9(3) . . . . ?
B1 N1 C1 C2 168.10(19) . . . . ?
B1 N2 C6 C7 168.09(16) . . . . ?
B1 N2 C6 C5 -16.8(3) . . . . ?
B1 N2 C9 C8 -166.55(19) . . . . ?
B1 N2 C9 C22 17.9(3) . . . . ?
C14 C15 C16 C17 84.0(3) . . . . ?
C14 C15 C16 C18 -39.6(3) . . . . ?
C42 C35 C36 C37 178.6(2) . . . . ?
C41 C37 C36 C35 -179.9(2) . . . . ?
C40 C39 C38 C37 178.8(2) . . . . ?
C45 C46 C47 C48 178.7(4) . . . . ?
C46 C45 C44 C43 -66.6(6) . . . . ?
C44 C45 C46 C47 -74.6(5) . . . . ?
C44A C45A C46A C47A -173.3(15) . . . . ?
C43A C44A C45A C46A -173.9(15) . . . . ?
C48A C47A C46A C45A 40(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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 2277696'
loop_
_audit_author_name
_audit_author_address
'Jamie Hicks'
;Australian National University
Australia
;
_audit_update_record             
;
2023-06-29 deposited with the CCDC.	2023-07-14 downloaded from the CCDC.
;
_audit_creation_date             2023-06-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C92 H114 B2 F2 Mg N4 O2, 5(C6 H6)'
_chemical_formula_sum            'C122 H144 B2 F2 Mg N4 O2'
_chemical_formula_weight         1782.33
_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'
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                   11.2816(2)
_cell_length_b                   36.4512(8)
_cell_length_c                   26.0374(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.278(2)
_cell_angle_gamma                90
_cell_volume                     10643.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6111
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      72.5390
_cell_measurement_theta_min      4.0790
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.849
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84187
_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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3840
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_unetI/netI     0.1101
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            40055
_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         73.898
_diffrn_reflns_theta_min         4.019
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 16.2595
_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    -34.00  63.00   1.00    4.00    --   37.05 -19.00-180.00   97
  2  ω     35.00  90.00   1.00    4.00    --   37.05-125.00  30.00   55
  3  ω     28.00 104.00   1.00    4.00    --   37.05  57.00  90.00   76
  4  ω    -34.00  58.00   1.00    4.00    --   37.05 -19.00 120.00   92
  5  ω     46.00 130.00   1.00   20.00    --  111.00 -38.00  90.00   84
  6  ω     44.00 109.00   1.00   20.00    --  111.00 -77.00  30.00   65
  7  ω     43.00 130.00   1.00   20.00    --  111.00 -38.00   0.00   87
  8  ω    104.00 178.00   1.00   20.00    --  111.00 111.00 150.00   74
  9  ω     56.00 106.00   1.00   20.00    --  111.00 -92.00 120.00   50
 10  ω     49.00 105.00   1.00   20.00    --  111.00 -92.00-120.00   56
 11  ω     96.00 178.00   1.00   20.00    --  111.00  50.00-120.00   82
;
_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                11002
_reflns_number_total             20866
_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         0.710
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1303
_refine_ls_number_reflns         20866
_refine_ls_number_restraints     328
_refine_ls_R_factor_all          0.1563
_refine_ls_R_factor_gt           0.0925
_refine_ls_restrained_S_all      1.005
_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)+(0.1485P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2435
_refine_ls_wR_factor_ref         0.2897
_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
 C16-C18A = C18-C16 = C17-C16 = C16-C17A
 1.53 with sigma of 0.008
 C89A-C90A = C90-C89 = C90A-C91A = C91-C90 = C91A-C92A = C92-C91
 1.53 with sigma of 0.008
 O2-C89A = O2-C89 = O2-C92A = O2-C92
 1.4 with sigma of 0.008
 C17-C18 = C17A-C18A
 2.5 with sigma of 0.008
3. Uiso/Uaniso restraints and constraints
C18 \\sim C18A \\sim C16 \\sim C17A \\sim C17: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01 within 2A
C89 \\sim C90 \\sim C91 \\sim C92 \\sim C89A \\sim C90A \\sim C91A \\sim C92A:
within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C93 \\sim C98 \\sim C97 \\sim C96 \\sim C95 \\sim C94: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
C100: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within
2A
C101 \\sim C100 \\sim C99 \\sim C104 \\sim C103 \\sim C102: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C125 \\sim C123 \\sim C128 \\sim C127 \\sim C126 \\sim C124: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C118 \\sim C119 \\sim C120 \\sim C121 \\sim C122 \\sim C117: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C129 \\sim C130 \\sim C131 \\sim C132 \\sim C133 \\sim C134: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
4. Others
 Sof(H16A)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C18A)=Sof(H18D)=
 Sof(H18E)=Sof(H18F)=1-FVAR(1)
 Sof(H16)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18)=Sof(H18A)=Sof(H18B)=
 Sof(H18C)=FVAR(1)
 Sof(C91A)=Sof(H91C)=Sof(H91D)=Sof(C89A)=Sof(H89C)=Sof(H89D)=Sof(C90A)=
 Sof(H90C)=Sof(H90D)=Sof(C92A)=Sof(H92C)=Sof(H92D)=1-FVAR(2)
 Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(C91)=Sof(H91A)=
 Sof(H91B)=Sof(C90)=Sof(H90A)=Sof(H90B)=FVAR(2)
 Sof(C125)=Sof(H125)=Sof(C124)=Sof(H124)=Sof(C126)=Sof(H126)=Sof(C127)=
 Sof(H127)=Sof(C128)=Sof(H128)=Sof(C123)=Sof(H123)=1-FVAR(3)
 Sof(C100)=Sof(H100)=Sof(C99)=Sof(H99)=Sof(C104)=Sof(H104)=Sof(C103)=Sof(H103)=
 Sof(C102)=Sof(H102)=Sof(C101)=Sof(H101)=FVAR(3)
 Fixed Sof: C118(0.5) H118(0.5) C119(0.5) H119(0.5) C120(0.5) H120(0.5)
 C121(0.5) H121(0.5) C122(0.5) H122(0.5) C117(0.5) H117(0.5) C129(0.5)
 H129(0.5) C130(0.5) H130(0.5) C131(0.5) H131(0.5) C132(0.5) H132(0.5)
 C133(0.5) H133(0.5) C134(0.5) H134(0.5)
5.a Ternary CH refined with riding coordinates:
 C7(H7), C49(H49), C31(H31), C73(H73), C58(H58), C28(H28), C61(H61), C16(H16),
 C16(H16A), C19(H19), C70(H70)
5.b Secondary CH2 refined with riding coordinates:
 C89(H89A,H89B), C92(H92A,H92B), C88(H88A,H88B), C85(H85A,H85B), C86(H86A,
 H86B), C87(H87A,H87B), C91(H91A,H91B), C90(H90A,H90B), C91A(H91C,H91D),
 C89A(H89C,H89D), C90A(H90C,H90D), C92A(H92C,H92D)
5.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C50(H50), C3(H3), C44(H44), C45(H45), C2(H2), C78(H78), C36(H36),
 C38(H38), C24(H24), C66(H66), C80(H80), C25(H25), C26(H26), C68(H68), C12(H12),
  C56(H56), C67(H67), C14(H14), C13(H13), C54(H54), C55(H55), C113(H113),
 C114(H114), C115(H115), C116(H116), C111(H111), C112(H112), C110(H110),
 C105(H105), C106(H106), C107(H107), C108(H108), C109(H109), C95(H95), C94(H94),
  C93(H93), C98(H98), C97(H97), C96(H96), C118(H118), C119(H119), C120(H120),
 C121(H121), C122(H122), C117(H117), C100(H100), C99(H99), C104(H104),
 C103(H103), C102(H102), C101(H101), C125(H125), C124(H124), C126(H126),
 C127(H127), C128(H128), C123(H123), C129(H129), C130(H130), C131(H131),
 C132(H132), C133(H133), C134(H134)
5.d Fitted hexagon refined as free rotating group:
 C113(C114,C115,C116,C111,C112), C110(C105,C106,C107,C108,C109), C95(C94,C93,
 C98,C97,C96), C118(C119,C120,C121,C122,C117), C100(C99,C104,C103,C102,C101),
 C125(C124,C126,C127,C128,C123), C129(C130,C131,C132,C133,C134)
5.e Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C84(H84A,H84B,H84C), C40(H40A,H40B,H40C), C82(H82A,H82B,
 H82C), C62(H62A,H62B,H62C), C83(H83A,H83B,H83C), C41(H41A,H41B,H41C), C63(H63A,
 H63B,H63C), C32(H32A,H32B,H32C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C),
 C29(H29A,H29B,H29C), C33(H33A,H33B,H33C), C71(H71A,H71B,H71C), C30(H30A,H30B,
 H30C), C72(H72A,H72B,H72C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C59(H59A,
 H59B,H59C), C60(H60A,H60B,H60C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C17A(H17D,H17E,H17F), C18A(H18D,H18E,H18F)
;
_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
Mg01 Mg 0.73066(10) 0.36446(3) 0.25008(4) 0.0218(2) Uani 1 1 d . . . . .
F1 F 0.58235(18) 0.37026(7) 0.47650(8) 0.0316(5) Uani 1 1 d . . . . .
F2 F 0.87856(18) 0.36624(7) 0.02727(8) 0.0319(5) Uani 1 1 d . . . . .
O2 O 0.8623(3) 0.32623(8) 0.24199(11) 0.0363(6) Uani 1 1 d D . . . .
O1 O 0.6070(3) 0.32375(8) 0.25691(12) 0.0359(6) Uani 1 1 d . . . . .
N2 N 0.6579(2) 0.38431(8) 0.39595(10) 0.0181(5) Uani 1 1 d . . . . .
N4 N 0.7999(2) 0.38341(8) 0.10614(10) 0.0176(5) Uani 1 1 d . . . . .
N3 N 0.9982(2) 0.40251(8) 0.08971(10) 0.0193(6) Uani 1 1 d . . . . .
N1 N 0.4604(2) 0.40471(8) 0.41203(10) 0.0197(6) Uani 1 1 d . . . . .
C48 C 0.8146(3) 0.40203(9) 0.15473(12) 0.0176(6) Uani 1 1 d . . . . .
C46 C 1.0104(3) 0.42226(10) 0.13696(12) 0.0212(7) Uani 1 1 d . . . . .
C9 C 0.7795(3) 0.37162(10) 0.40527(13) 0.0203(7) Uani 1 1 d . . . . .
C6 C 0.6433(3) 0.40150(9) 0.34621(12) 0.0180(6) Uani 1 1 d . . . . .
C5 C 0.5391(3) 0.41934(10) 0.32965(13) 0.0203(7) Uani 1 1 d . . . . .
C4 C 0.4469(3) 0.42242(10) 0.36276(12) 0.0207(7) Uani 1 1 d . . . . .
C34 C 0.5222(3) 0.44004(10) 0.27992(12) 0.0212(7) Uani 1 1 d . . . . .
C47 C 0.9176(3) 0.42072(9) 0.17006(12) 0.0184(6) Uani 1 1 d . . . . .
C8 C 0.8348(3) 0.37937(10) 0.36340(13) 0.0229(7) Uani 1 1 d . . . . .
H8 H 0.916772 0.374615 0.360855 0.027 Uiso 1 1 calc R U . . .
C76 C 0.9308(3) 0.44414(10) 0.21713(12) 0.0212(7) Uani 1 1 d . . . . .
C7 C 0.7536(3) 0.39606(10) 0.32210(12) 0.0207(7) Uani 1 1 d . . . . .
H7 H 0.785827 0.420744 0.314275 0.025 Uiso 1 1 calc R U . . .
C22 C 0.8291(3) 0.35410(10) 0.45463(13) 0.0236(7) Uani 1 1 d . . . . .
C64 C 0.6324(3) 0.35388(10) 0.04693(13) 0.0241(7) Uani 1 1 d . . . . .
C49 C 0.7047(3) 0.39700(10) 0.17911(12) 0.0201(6) Uani 1 1 d . . . . .
H49 H 0.672134 0.421595 0.187173 0.024 Uiso 1 1 calc R U . . .
C51 C 0.6800(3) 0.37074(10) 0.09716(12) 0.0201(7) Uani 1 1 d . . . . .
C50 C 0.6232(3) 0.37937(10) 0.13860(13) 0.0217(7) Uani 1 1 d . . . . .
H50 H 0.541238 0.374651 0.141206 0.026 Uiso 1 1 calc R U . . .
C43 C 1.1006(3) 0.40919(10) 0.06473(12) 0.0223(7) Uani 1 1 d . . . . .
C77 C 1.0018(3) 0.43347(11) 0.26219(13) 0.0254(7) Uani 1 1 d . . . . .
C35 C 0.4491(3) 0.42644(11) 0.23701(13) 0.0250(7) Uani 1 1 d . . . . .
C65 C 0.5822(3) 0.37731(11) 0.00737(14) 0.0270(8) Uani 1 1 d . . . . .
C10 C 0.3332(3) 0.39810(11) 0.48739(14) 0.0270(8) Uani 1 1 d . . . . .
C1 C 0.3576(3) 0.41249(10) 0.43628(13) 0.0236(7) Uani 1 1 d . . . . .
C3 C 0.3392(3) 0.44043(11) 0.35753(13) 0.0258(7) Uani 1 1 d . . . . .
H3 H 0.306777 0.454338 0.328485 0.031 Uiso 1 1 calc R U . . .
C44 C 1.1727(3) 0.43205(11) 0.09537(14) 0.0281(8) Uani 1 1 d . . . . .
H44 H 1.247715 0.441066 0.087582 0.034 Uiso 1 1 calc R U . . .
C45 C 1.1185(3) 0.44043(11) 0.14098(13) 0.0259(7) Uani 1 1 d . . . . .
H45 H 1.150642 0.455587 0.168767 0.031 Uiso 1 1 calc R U . . .
C52 C 1.1235(3) 0.39198(11) 0.01516(13) 0.0249(7) Uani 1 1 d . . . . .
C81 C 0.8763(3) 0.47887(11) 0.21497(14) 0.0276(8) Uani 1 1 d . . . . .
C39 C 0.5738(3) 0.47478(11) 0.27714(13) 0.0266(7) Uani 1 1 d . . . . .
C11 C 0.3457(3) 0.42106(13) 0.53034(14) 0.0329(9) Uani 1 1 d . . . . .
C23 C 0.8793(3) 0.37658(11) 0.49516(13) 0.0268(8) Uani 1 1 d . . . . .
C2 C 0.2853(3) 0.43436(11) 0.40381(14) 0.0276(8) Uani 1 1 d . . . . .
H2 H 0.210695 0.444031 0.410960 0.033 Uiso 1 1 calc R U . . .
C15 C 0.2847(3) 0.36274(12) 0.49066(16) 0.0329(9) Uani 1 1 d . . . . .
C27 C 0.8326(3) 0.31592(11) 0.45918(15) 0.0295(8) Uani 1 1 d . . . . .
C57 C 1.1703(3) 0.35614(11) 0.01569(15) 0.0303(8) Uani 1 1 d . . . . .
C78 C 1.0138(3) 0.45714(13) 0.30465(14) 0.0320(9) Uani 1 1 d . . . . .
H78 H 1.061449 0.449805 0.335265 0.038 Uiso 1 1 calc R U . . .
C36 C 0.4323(3) 0.44763(12) 0.19182(14) 0.0312(8) Uani 1 1 d . . . . .
H36 H 0.382982 0.438435 0.162746 0.037 Uiso 1 1 calc R U . . .
C53 C 1.1034(3) 0.41194(13) -0.03078(15) 0.0356(9) Uani 1 1 d . . . . .
C37 C 0.4856(4) 0.48145(13) 0.18857(15) 0.0361(9) Uani 1 1 d . . . . .
C69 C 0.6377(4) 0.31610(12) 0.03941(16) 0.0331(8) Uani 1 1 d . . . . .
C42 C 0.3869(3) 0.39020(12) 0.23773(14) 0.0335(9) Uani 1 1 d . . . . .
H42A H 0.442681 0.370521 0.231458 0.050 Uiso 1 1 calc R U . . .
H42B H 0.319237 0.389804 0.210698 0.050 Uiso 1 1 calc R U . . .
H42C H 0.357964 0.386559 0.271515 0.050 Uiso 1 1 calc R U . . .
C31 C 0.8778(3) 0.41809(12) 0.49094(15) 0.0336(9) Uani 1 1 d . . . . .
H31 H 0.811962 0.425144 0.463866 0.040 Uiso 1 1 calc R U . . .
C38 C 0.5550(4) 0.49485(12) 0.23128(15) 0.0347(9) Uani 1 1 d . . . . .
H38 H 0.591041 0.518311 0.229482 0.042 Uiso 1 1 calc R U . . .
C24 C 0.9352(4) 0.35983(13) 0.53951(15) 0.0350(9) Uani 1 1 d . . . . .
H24 H 0.969959 0.374599 0.567215 0.042 Uiso 1 1 calc R U . . .
C66 C 0.5359(4) 0.36152(13) -0.03979(15) 0.0381(9) Uani 1 1 d . . . . .
H66 H 0.500576 0.376866 -0.066737 0.046 Uiso 1 1 calc R U . . .
C73 C 0.5792(4) 0.41836(12) 0.01324(15) 0.0356(9) Uani 1 1 d . . . . .
H73 H 0.613742 0.424407 0.049257 0.043 Uiso 1 1 calc R U . . .
C79 C 0.9579(4) 0.49101(13) 0.30327(16) 0.0389(10) Uani 1 1 d . . . . .
C80 C 0.8899(4) 0.50158(12) 0.25774(16) 0.0362(9) Uani 1 1 d . . . . .
H80 H 0.852112 0.524909 0.256062 0.043 Uiso 1 1 calc R U . . .
C58 C 1.1933(4) 0.33451(13) 0.06447(17) 0.0395(10) Uani 1 1 d . . . . .
H58 H 1.141886 0.345039 0.089755 0.047 Uiso 1 1 calc R U . . .
C84 C 1.0662(3) 0.39696(12) 0.26673(15) 0.0348(9) Uani 1 1 d . . . . .
H84A H 1.008686 0.377326 0.270931 0.052 Uiso 1 1 calc R U . . .
H84B H 1.126548 0.397401 0.296791 0.052 Uiso 1 1 calc R U . . .
H84C H 1.104898 0.392534 0.235397 0.052 Uiso 1 1 calc R U . . .
B2 B 0.8909(3) 0.38326(11) 0.07329(14) 0.0199(7) Uani 1 1 d . . . . .
C40 C 0.6451(4) 0.49099(11) 0.32383(15) 0.0348(9) Uani 1 1 d . . . . .
H40A H 0.600631 0.488442 0.353913 0.052 Uiso 1 1 calc R U . . .
H40B H 0.659836 0.517037 0.317667 0.052 Uiso 1 1 calc R U . . .
H40C H 0.721467 0.478057 0.330348 0.052 Uiso 1 1 calc R U . . .
C82 C 0.8070(4) 0.49179(12) 0.16574(16) 0.0365(9) Uani 1 1 d . . . . .
H82A H 0.856071 0.489119 0.137134 0.055 Uiso 1 1 calc R U . . .
H82B H 0.785416 0.517640 0.169248 0.055 Uiso 1 1 calc R U . . .
H82C H 0.734428 0.477047 0.158708 0.055 Uiso 1 1 calc R U . . .
C25 C 0.9406(4) 0.32238(13) 0.54374(16) 0.0418(10) Uani 1 1 d . . . . .
H25 H 0.980360 0.311528 0.574038 0.050 Uiso 1 1 calc R U . . .
B1 B 0.5674(3) 0.38591(11) 0.42974(14) 0.0194(7) Uani 1 1 d . . . . .
C28 C 0.7752(4) 0.29063(12) 0.41722(18) 0.0422(10) Uani 1 1 d . . . . .
H28 H 0.758590 0.305679 0.385117 0.051 Uiso 1 1 calc R U . . .
C61 C 1.0540(4) 0.45063(14) -0.03170(16) 0.0407(10) Uani 1 1 d . . . . .
H61 H 1.012974 0.453870 0.000160 0.049 Uiso 1 1 calc R U . . .
C16 C 0.2724(4) 0.33796(12) 0.44420(19) 0.0446(10) Uani 1 1 d D U . . .
H16 H 0.297971 0.352678 0.414939 0.054 Uiso 0.337(16) 1 calc R U P A 1
H16A H 0.332034 0.345980 0.420791 0.054 Uiso 0.663(16) 1 calc R U P A 2
C19 C 0.4032(4) 0.45877(14) 0.52876(17) 0.0446(11) Uani 1 1 d . . . . .
H19 H 0.431850 0.461729 0.493992 0.054 Uiso 1 1 calc R U . . .
C26 C 0.8893(4) 0.30038(13) 0.50471(17) 0.0404(10) Uani 1 1 d . . . . .
H26 H 0.892254 0.274463 0.508517 0.049 Uiso 1 1 calc R U . . .
C70 C 0.6950(5) 0.29094(13) 0.08034(19) 0.0455(11) Uani 1 1 d . . . . .
H70 H 0.708840 0.305576 0.112928 0.055 Uiso 1 1 calc R U . . .
C68 C 0.5908(5) 0.30177(13) -0.00889(18) 0.0471(11) Uani 1 1 d . . . . .
H68 H 0.593918 0.276075 -0.014717 0.056 Uiso 1 1 calc R U . . .
C12 C 0.3047(4) 0.40893(16) 0.57666(15) 0.0451(12) Uani 1 1 d . . . . .
H12 H 0.311148 0.424543 0.606047 0.054 Uiso 1 1 calc R U . . .
C56 C 1.2000(4) 0.34139(15) -0.03106(18) 0.0463(11) Uani 1 1 d . . . . .
H56 H 1.232815 0.317401 -0.031485 0.056 Uiso 1 1 calc R U . . .
C67 C 0.5406(4) 0.32430(14) -0.04775(17) 0.0468(11) Uani 1 1 d . . . . .
H67 H 0.509264 0.314148 -0.080009 0.056 Uiso 1 1 calc R U . . .
C14 C 0.2471(4) 0.35153(15) 0.53773(19) 0.0463(12) Uani 1 1 d . . . . .
H14 H 0.215349 0.327593 0.540865 0.056 Uiso 1 1 calc R U . . .
C13 C 0.2559(4) 0.37493(16) 0.57949(17) 0.0505(13) Uani 1 1 d . . . . .
H13 H 0.227376 0.367231 0.610765 0.061 Uiso 1 1 calc R U . . .
C62 C 1.1547(5) 0.47847(15) -0.02936(18) 0.0509(12) Uani 1 1 d . . . . .
H62A H 1.206403 0.475516 0.003141 0.076 Uiso 1 1 calc R U . . .
H62B H 1.121261 0.503311 -0.031207 0.076 Uiso 1 1 calc R U . . .
H62C H 1.201278 0.474532 -0.058510 0.076 Uiso 1 1 calc R U . . .
C89 C 0.924(3) 0.3210(6) 0.1977(7) 0.0519(17) Uani 0.369(10) 1 d D U P B 1
H89A H 0.988584 0.339364 0.196767 0.062 Uiso 0.369(10) 1 calc R U P B 1
H89B H 0.869091 0.322974 0.165565 0.062 Uiso 0.369(10) 1 calc R U P B 1
C54 C 1.1347(5) 0.39627(16) -0.07670(17) 0.0503(13) Uani 1 1 d . . . . .
H54 H 1.123417 0.409685 -0.108139 0.060 Uiso 1 1 calc R U . . .
C92 C 0.904(3) 0.3017(7) 0.2822(6) 0.0540(19) Uani 0.369(10) 1 d D U P B 1
H92A H 0.835911 0.290015 0.296628 0.065 Uiso 0.369(10) 1 calc R U P B 1
H92B H 0.951710 0.315216 0.310271 0.065 Uiso 0.369(10) 1 calc R U P B 1
C88 C 0.5725(5) 0.29722(14) 0.2168(2) 0.0520(12) Uani 1 1 d . . . . .
H88A H 0.628645 0.276247 0.219023 0.062 Uiso 1 1 calc R U . . .
H88B H 0.570792 0.308548 0.182202 0.062 Uiso 1 1 calc R U . . .
C55 C 1.1823(5) 0.36106(17) -0.07602(18) 0.0564(14) Uani 1 1 d . . . . .
H55 H 1.202885 0.350504 -0.107213 0.068 Uiso 1 1 calc R U . . .
C85 C 0.5489(5) 0.31379(17) 0.30162(18) 0.0565(15) Uani 1 1 d . . . . .
H85A H 0.523850 0.336033 0.319381 0.068 Uiso 1 1 calc R U . . .
H85B H 0.603768 0.299468 0.326261 0.068 Uiso 1 1 calc R U . . .
C83 C 0.9739(5) 0.51688(16) 0.34892(19) 0.0560(14) Uani 1 1 d . . . . .
H83A H 1.004429 0.503218 0.380002 0.084 Uiso 1 1 calc R U . . .
H83B H 0.896980 0.527981 0.354071 0.084 Uiso 1 1 calc R U . . .
H83C H 1.030700 0.536191 0.342273 0.084 Uiso 1 1 calc R U . . .
C41 C 0.4655(5) 0.50390(18) 0.1398(2) 0.0628(16) Uani 1 1 d . . . . .
H41A H 0.467026 0.487777 0.109714 0.094 Uiso 1 1 calc R U . . .
H41B H 0.528606 0.522365 0.139642 0.094 Uiso 1 1 calc R U . . .
H41C H 0.387859 0.516139 0.138189 0.094 Uiso 1 1 calc R U . . .
C113 C 0.2930(3) 0.40533(11) 0.73375(12) 0.0619(15) Uani 1 1 d G . . . .
H113 H 0.230495 0.407981 0.706428 0.074 Uiso 1 1 calc R U . . .
C114 C 0.2665(2) 0.40267(11) 0.78451(14) 0.0591(14) Uani 1 1 d G . . . .
H114 H 0.185898 0.403507 0.791885 0.071 Uiso 1 1 calc R U . . .
C115 C 0.3579(3) 0.39880(12) 0.82448(10) 0.0633(15) Uani 1 1 d G . . . .
H115 H 0.339795 0.396982 0.859177 0.076 Uiso 1 1 calc R U . . .
C116 C 0.4758(3) 0.39758(13) 0.81369(12) 0.0717(19) Uani 1 1 d G . . . .
H116 H 0.538290 0.394931 0.841012 0.086 Uiso 1 1 calc R U . . .
C111 C 0.5023(3) 0.40024(13) 0.76293(14) 0.079(2) Uani 1 1 d G . . . .
H111 H 0.582889 0.399405 0.755556 0.095 Uiso 1 1 calc R U . . .
C112 C 0.4109(4) 0.40411(12) 0.72296(10) 0.0724(19) Uani 1 1 d G . . . .
H112 H 0.428994 0.405930 0.688263 0.087 Uiso 1 1 calc R U . . .
C63 C 0.9623(4) 0.45840(17) -0.07810(19) 0.0564(14) Uani 1 1 d . . . . .
H63A H 1.000819 0.456662 -0.109977 0.085 Uiso 1 1 calc R U . . .
H63B H 0.929746 0.483128 -0.075032 0.085 Uiso 1 1 calc R U . . .
H63C H 0.897624 0.440389 -0.079043 0.085 Uiso 1 1 calc R U . . .
C32 C 0.9961(5) 0.43151(17) 0.4733(3) 0.0660(16) Uani 1 1 d . . . . .
H32A H 1.061214 0.426812 0.500597 0.099 Uiso 1 1 calc R U . . .
H32B H 0.990964 0.457899 0.466151 0.099 Uiso 1 1 calc R U . . .
H32C H 1.011535 0.418384 0.441846 0.099 Uiso 1 1 calc R U . . .
C20 C 0.3129(5) 0.48887(16) 0.5348(2) 0.0613(14) Uani 1 1 d . . . . .
H20A H 0.249626 0.487803 0.505861 0.092 Uiso 1 1 calc R U . . .
H20B H 0.352576 0.512795 0.534980 0.092 Uiso 1 1 calc R U . . .
H20C H 0.278258 0.485448 0.567341 0.092 Uiso 1 1 calc R U . . .
C21 C 0.5121(4) 0.46172(17) 0.5694(2) 0.0564(13) Uani 1 1 d . . . . .
H21A H 0.487118 0.457973 0.603914 0.085 Uiso 1 1 calc R U . . .
H21B H 0.547997 0.486100 0.567560 0.085 Uiso 1 1 calc R U . . .
H21C H 0.570729 0.442964 0.562715 0.085 Uiso 1 1 calc R U . . .
C29 C 0.8585(6) 0.25949(14) 0.4049(2) 0.0664(17) Uani 1 1 d . . . . .
H29A H 0.934939 0.269762 0.397301 0.100 Uiso 1 1 calc R U . . .
H29B H 0.822205 0.245798 0.374789 0.100 Uiso 1 1 calc R U . . .
H29C H 0.871650 0.242972 0.434652 0.100 Uiso 1 1 calc R U . . .
C33 C 0.8540(7) 0.43589(17) 0.5408(2) 0.0722(19) Uani 1 1 d . . . . .
H33A H 0.783772 0.424578 0.553351 0.108 Uiso 1 1 calc R U . . .
H33B H 0.839371 0.462156 0.535090 0.108 Uiso 1 1 calc R U . . .
H33C H 0.923257 0.432567 0.566569 0.108 Uiso 1 1 calc R U . . .
C71 C 0.6155(7) 0.25914(15) 0.0912(2) 0.0730(19) Uani 1 1 d . . . . .
H71A H 0.539012 0.268506 0.100139 0.109 Uiso 1 1 calc R U . . .
H71B H 0.654075 0.244663 0.120005 0.109 Uiso 1 1 calc R U . . .
H71C H 0.601916 0.243620 0.060341 0.109 Uiso 1 1 calc R U . . .
C30 C 0.6549(6) 0.27670(17) 0.4314(2) 0.0685(18) Uani 1 1 d . . . . .
H30A H 0.666838 0.263721 0.464564 0.103 Uiso 1 1 calc R U . . .
H30B H 0.619846 0.259931 0.404545 0.103 Uiso 1 1 calc R U . . .
H30C H 0.601191 0.297546 0.434323 0.103 Uiso 1 1 calc R U . . .
C86 C 0.4428(6) 0.29121(18) 0.2823(3) 0.0730(19) Uani 1 1 d . . . . .
H86A H 0.443676 0.267522 0.300970 0.088 Uiso 1 1 calc R U . . .
H86B H 0.368141 0.304360 0.287398 0.088 Uiso 1 1 calc R U . . .
C110 C 0.5139(3) 0.33142(13) 0.64595(15) 0.078(2) Uani 1 1 d G . . . .
H110 H 0.441543 0.342962 0.652444 0.094 Uiso 1 1 calc R U . . .
C105 C 0.5803(4) 0.31197(14) 0.68504(12) 0.077(2) Uani 1 1 d G . . . .
H105 H 0.553203 0.310206 0.718242 0.092 Uiso 1 1 calc R U . . .
C106 C 0.6862(3) 0.29509(12) 0.67554(15) 0.0687(17) Uani 1 1 d G . . . .
H106 H 0.731499 0.281789 0.702250 0.082 Uiso 1 1 calc R U . . .
C107 C 0.7258(3) 0.29766(13) 0.62695(16) 0.082(2) Uani 1 1 d G . . . .
H107 H 0.798137 0.286126 0.620460 0.099 Uiso 1 1 calc R U . . .
C108 C 0.6594(3) 0.31712(15) 0.58787(12) 0.085(2) Uani 1 1 d G . . . .
H108 H 0.686479 0.318882 0.554661 0.102 Uiso 1 1 calc R U . . .
C109 C 0.5535(3) 0.33400(13) 0.59737(13) 0.0689(18) Uani 1 1 d G . . . .
H109 H 0.508182 0.347300 0.570652 0.083 Uiso 1 1 calc R U . . .
C72 C 0.8181(6) 0.27748(18) 0.0675(3) 0.0722(19) Uani 1 1 d . . . . .
H72A H 0.808821 0.264265 0.034555 0.108 Uiso 1 1 calc R U . . .
H72B H 0.852696 0.261031 0.094945 0.108 Uiso 1 1 calc R U . . .
H72C H 0.870899 0.298588 0.064957 0.108 Uiso 1 1 calc R U . . .
C74 C 0.4542(5) 0.43325(18) 0.0059(4) 0.087(3) Uani 1 1 d . . . . .
H74A H 0.418767 0.428276 -0.029477 0.131 Uiso 1 1 calc R U . . .
H74B H 0.456000 0.459787 0.011967 0.131 Uiso 1 1 calc R U . . .
H74C H 0.406383 0.421394 0.030405 0.131 Uiso 1 1 calc R U . . .
C87 C 0.4512(6) 0.28511(19) 0.2268(3) 0.0748(19) Uani 1 1 d . . . . .
H87A H 0.389597 0.299540 0.205627 0.090 Uiso 1 1 calc R U . . .
H87B H 0.439578 0.258824 0.218100 0.090 Uiso 1 1 calc R U . . .
C75 C 0.6544(6) 0.43756(17) -0.0237(3) 0.0741(19) Uani 1 1 d . . . . .
H75A H 0.733599 0.426255 -0.021218 0.111 Uiso 1 1 calc R U . . .
H75B H 0.662282 0.463586 -0.014449 0.111 Uiso 1 1 calc R U . . .
H75C H 0.615718 0.435236 -0.059084 0.111 Uiso 1 1 calc R U . . .
C59 C 1.1631(7) 0.29422(17) 0.0587(3) 0.084(2) Uani 1 1 d . . . . .
H59A H 1.080069 0.291501 0.043621 0.126 Uiso 1 1 calc R U . . .
H59B H 1.173526 0.282422 0.092726 0.126 Uiso 1 1 calc R U . . .
H59C H 1.215998 0.282625 0.036062 0.126 Uiso 1 1 calc R U . . .
C60 C 1.3216(5) 0.3392(2) 0.0872(3) 0.088(2) Uani 1 1 d . . . . .
H60A H 1.374670 0.330229 0.062583 0.132 Uiso 1 1 calc R U . . .
H60B H 1.335538 0.325086 0.119396 0.132 Uiso 1 1 calc R U . . .
H60C H 1.337723 0.365176 0.094462 0.132 Uiso 1 1 calc R U . . .
C17 C 0.1447(8) 0.3247(5) 0.4267(8) 0.054(3) Uani 0.337(16) 1 d D U P A 1
H17A H 0.116567 0.309299 0.453718 0.081 Uiso 0.337(16) 1 calc R U P A 1
H17B H 0.144344 0.310505 0.394771 0.081 Uiso 0.337(16) 1 calc R U P A 1
H17C H 0.091875 0.345999 0.420534 0.081 Uiso 0.337(16) 1 calc R U P A 1
C91 C 0.9811(16) 0.2724(5) 0.2605(5) 0.0549(16) Uani 0.369(10) 1 d D U P B 1
H91A H 1.063966 0.273382 0.277467 0.066 Uiso 0.369(10) 1 calc R U P B 1
H91B H 0.948170 0.247618 0.265103 0.066 Uiso 0.369(10) 1 calc R U P B 1
C95 C 0.8165(5) 0.35680(11) -0.1378(2) 0.0959(18) Uani 1 1 d G U . . .
H95 H 0.831273 0.382390 -0.139723 0.115 Uiso 1 1 calc R U . . .
C94 C 0.8624(5) 0.33702(16) -0.09448(16) 0.0895(17) Uani 1 1 d G U . . .
H94 H 0.908655 0.349100 -0.066817 0.107 Uiso 1 1 calc R U . . .
C93 C 0.8408(5) 0.29958(15) -0.09165(17) 0.0993(18) Uani 1 1 d G U . . .
H93 H 0.872168 0.286065 -0.062054 0.119 Uiso 1 1 calc R U . . .
C98 C 0.7731(6) 0.28191(11) -0.1321(2) 0.1027(19) Uani 1 1 d G U . . .
H98 H 0.758297 0.256318 -0.130197 0.123 Uiso 1 1 calc R U . . .
C97 C 0.7271(5) 0.30168(15) -0.17544(18) 0.0977(18) Uani 1 1 d G U . . .
H97 H 0.680914 0.289606 -0.203103 0.117 Uiso 1 1 calc R U . . .
C96 C 0.7488(5) 0.33913(14) -0.17827(17) 0.0962(18) Uani 1 1 d G U . . .
H96 H 0.717401 0.352642 -0.207867 0.115 Uiso 1 1 calc R U . . .
C118 C 0.1059(13) 0.3161(3) 0.6975(2) 0.070(2) Uani 0.5 1 d G U P C 1
H118 H 0.081578 0.320414 0.661961 0.084 Uiso 0.5 1 calc R U P C 1
C119 C 0.0227(7) 0.3177(3) 0.7331(6) 0.074(2) Uani 0.5 1 d G U P C 1
H119 H -0.058354 0.323083 0.721894 0.089 Uiso 0.5 1 calc R U P C 1
C120 C 0.0583(11) 0.3114(3) 0.7852(5) 0.074(3) Uani 0.5 1 d G U P C 1
H120 H 0.001449 0.312515 0.809548 0.089 Uiso 0.5 1 calc R U P C 1
C121 C 0.1769(14) 0.3036(3) 0.8017(2) 0.073(2) Uani 0.5 1 d G U P C 1
H121 H 0.201183 0.299278 0.837269 0.087 Uiso 0.5 1 calc R U P C 1
C122 C 0.2600(7) 0.3020(3) 0.7661(6) 0.069(2) Uani 0.5 1 d G U P C 1
H122 H 0.341116 0.296608 0.777336 0.083 Uiso 0.5 1 calc R U P C 1
C117 C 0.2245(11) 0.3083(3) 0.7140(5) 0.067(2) Uani 0.5 1 d G U P C 1
H117 H 0.281316 0.307177 0.689683 0.080 Uiso 0.5 1 calc R U P C 1
C18 C 0.3544(14) 0.3040(4) 0.4498(9) 0.062(3) Uani 0.337(16) 1 d D U P A 1
H18A H 0.437948 0.311935 0.453308 0.093 Uiso 0.337(16) 1 calc R U P A 1
H18B H 0.338713 0.288477 0.419068 0.093 Uiso 0.337(16) 1 calc R U P A 1
H18C H 0.338813 0.290057 0.480495 0.093 Uiso 0.337(16) 1 calc R U P A 1
C100 C 0.8134(7) 0.4028(2) 0.6986(4) 0.069(3) Uani 0.62(2) 1 d G U P D 1
H100 H 0.830713 0.379930 0.683441 0.083 Uiso 0.62(2) 1 calc R U P D 1
C99 C 0.7224(8) 0.4248(3) 0.6752(3) 0.061(2) Uani 0.62(2) 1 d G U P D 1
H99 H 0.677448 0.417010 0.644166 0.073 Uiso 0.62(2) 1 calc R U P D 1
C104 C 0.6971(7) 0.4582(3) 0.6974(4) 0.065(3) Uani 0.62(2) 1 d G U P D 1
H104 H 0.634864 0.473235 0.681451 0.078 Uiso 0.62(2) 1 calc R U P D 1
C103 C 0.7628(9) 0.4696(3) 0.7429(4) 0.069(3) Uani 0.62(2) 1 d G U P D 1
H103 H 0.745545 0.492380 0.758012 0.082 Uiso 0.62(2) 1 calc R U P D 1
C102 C 0.8539(9) 0.4475(3) 0.7662(3) 0.076(3) Uani 0.62(2) 1 d G U P D 1
H102 H 0.898811 0.455301 0.797287 0.091 Uiso 0.62(2) 1 calc R U P D 1
C101 C 0.8792(6) 0.4141(3) 0.7441(5) 0.078(3) Uani 0.62(2) 1 d G U P D 1
H101 H 0.941397 0.399076 0.760003 0.093 Uiso 0.62(2) 1 calc R U P D 1
C90 C 0.9758(15) 0.2823(4) 0.2040(5) 0.0564(15) Uani 0.369(10) 1 d D U P B 1
H90A H 0.924542 0.264729 0.182889 0.068 Uiso 0.369(10) 1 calc R U P B 1
H90B H 1.056694 0.281592 0.192677 0.068 Uiso 0.369(10) 1 calc R U P B 1
C17A C 0.1489(6) 0.3423(3) 0.4149(3) 0.052(2) Uani 0.663(16) 1 d D U P A 2
H17D H 0.088332 0.335709 0.437627 0.078 Uiso 0.663(16) 1 calc R U P A 2
H17E H 0.141431 0.326047 0.384719 0.078 Uiso 0.663(16) 1 calc R U P A 2
H17F H 0.137243 0.367760 0.403604 0.078 Uiso 0.663(16) 1 calc R U P A 2
C18A C 0.2990(11) 0.2983(2) 0.4590(4) 0.068(2) Uani 0.663(16) 1 d D U P A 2
H18D H 0.368990 0.297259 0.484777 0.102 Uiso 0.663(16) 1 calc R U P A 2
H18E H 0.314937 0.284434 0.428241 0.102 Uiso 0.663(16) 1 calc R U P A 2
H18F H 0.230196 0.287619 0.473478 0.102 Uiso 0.663(16) 1 calc R U P A 2
C91A C 1.0150(9) 0.2850(3) 0.2698(3) 0.0590(15) Uani 0.631(10) 1 d D U P B 2
H91C H 1.076824 0.293763 0.296958 0.071 Uiso 0.631(10) 1 calc R U P B 2
H91D H 1.015813 0.257846 0.269884 0.071 Uiso 0.631(10) 1 calc R U P B 2
C89A C 0.9258(14) 0.3188(4) 0.1980(4) 0.0503(14) Uani 0.631(10) 1 d D U P B 2
H89C H 0.944442 0.341982 0.180780 0.060 Uiso 0.631(10) 1 calc R U P B 2
H89D H 0.877040 0.303204 0.172711 0.060 Uiso 0.631(10) 1 calc R U P B 2
C90A C 1.0402(8) 0.2990(3) 0.2184(3) 0.0553(14) Uani 0.631(10) 1 d D U P B 2
H90C H 1.057369 0.278596 0.195287 0.066 Uiso 0.631(10) 1 calc R U P B 2
H90D H 1.108817 0.316105 0.221890 0.066 Uiso 0.631(10) 1 calc R U P B 2
C92A C 0.8939(13) 0.2989(4) 0.2803(5) 0.0527(17) Uani 0.631(10) 1 d D U P B 2
H92C H 0.834823 0.278699 0.277510 0.063 Uiso 0.631(10) 1 calc R U P B 2
H92D H 0.897543 0.309591 0.315425 0.063 Uiso 0.631(10) 1 calc R U P B 2
C125 C 0.763(2) 0.4246(5) 0.6852(6) 0.083(4) Uani 0.38(2) 1 d G U P D 2
H125 H 0.740861 0.412311 0.653435 0.099 Uiso 0.38(2) 1 calc R U P D 2
C124 C 0.7148(17) 0.4587(5) 0.6944(6) 0.077(4) Uani 0.38(2) 1 d G U P D 2
H124 H 0.659242 0.469743 0.668973 0.092 Uiso 0.38(2) 1 calc R U P D 2
C126 C 0.7477(16) 0.4767(4) 0.7409(7) 0.072(4) Uani 0.38(2) 1 d G U P D 2
H126 H 0.714559 0.500032 0.747165 0.087 Uiso 0.38(2) 1 calc R U P D 2
C127 C 0.8290(15) 0.4606(5) 0.7781(6) 0.074(4) Uani 0.38(2) 1 d G U P D 2
H127 H 0.851495 0.472890 0.809820 0.089 Uiso 0.38(2) 1 calc R U P D 2
C128 C 0.8775(13) 0.4265(5) 0.7688(8) 0.081(4) Uani 0.38(2) 1 d G U P D 2
H128 H 0.933114 0.415458 0.794282 0.097 Uiso 0.38(2) 1 calc R U P D 2
C123 C 0.8447(17) 0.4085(4) 0.7224(8) 0.084(4) Uani 0.38(2) 1 d G U P D 2
H123 H 0.877799 0.385168 0.716090 0.101 Uiso 0.38(2) 1 calc R U P D 2
C129 C 0.0480(12) 0.3178(3) 0.7047(4) 0.080(3) Uani 0.5 1 d G U P E 2
H129 H -0.010447 0.322126 0.676210 0.095 Uiso 0.5 1 calc R U P E 2
C130 C 0.0146(7) 0.3159(4) 0.7544(6) 0.080(3) Uani 0.5 1 d G U P E 2
H130 H -0.066688 0.318957 0.759976 0.096 Uiso 0.5 1 calc R U P E 2
C131 C 0.1001(13) 0.3095(4) 0.7961(3) 0.079(3) Uani 0.5 1 d G U P E 2
H131 H 0.077232 0.308256 0.830121 0.095 Uiso 0.5 1 calc R U P E 2
C132 C 0.2190(11) 0.3051(4) 0.7880(4) 0.075(3) Uani 0.5 1 d G U P E 2
H132 H 0.277394 0.300723 0.816501 0.090 Uiso 0.5 1 calc R U P E 2
C133 C 0.2524(8) 0.3069(3) 0.7383(6) 0.075(3) Uani 0.5 1 d G U P E 2
H133 H 0.333638 0.303891 0.732735 0.090 Uiso 0.5 1 calc R U P E 2
C134 C 0.1669(15) 0.3133(3) 0.6966(3) 0.076(3) Uani 0.5 1 d G U P E 2
H134 H 0.189719 0.314593 0.662589 0.091 Uiso 0.5 1 calc R U P E 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
Mg01 O2 2.064(3) . ?
Mg01 O1 2.058(3) . ?
Mg01 C7 2.192(4) . ?
Mg01 C49 2.189(4) . ?
F1 B1 1.338(4) . ?
F2 B2 1.343(4) . ?
O2 C89 1.425(8) . ?
O2 C92 1.419(8) . ?
O2 C89A 1.441(6) . ?
O2 C92A 1.428(6) . ?
O1 C88 1.445(5) . ?
O1 C85 1.443(5) . ?
N2 C9 1.443(4) . ?
N2 C6 1.432(4) . ?
N2 B1 1.420(4) . ?
N4 C48 1.429(4) . ?
N4 C51 1.424(4) . ?
N4 B2 1.407(4) . ?
N3 C46 1.419(4) . ?
N3 C43 1.407(4) . ?
N3 B2 1.424(4) . ?
N1 C4 1.429(4) . ?
N1 C1 1.408(4) . ?
N1 B1 1.421(4) . ?
C48 C47 1.368(4) . ?
C48 C49 1.465(4) . ?
C46 C47 1.428(4) . ?
C46 C45 1.382(5) . ?
C9 C8 1.344(5) . ?
C9 C22 1.488(4) . ?
C6 C5 1.371(4) . ?
C6 C7 1.467(4) . ?
C5 C4 1.425(4) . ?
C5 C34 1.493(4) . ?
C4 C3 1.375(4) . ?
C34 C35 1.405(5) . ?
C34 C39 1.399(5) . ?
C47 C76 1.488(4) . ?
C8 H8 0.9500 . ?
C8 C7 1.467(4) . ?
C76 C77 1.402(5) . ?
C76 C81 1.406(5) . ?
C7 H7 1.0000 . ?
C22 C23 1.405(5) . ?
C22 C27 1.397(5) . ?
C64 C51 1.491(5) . ?
C64 C65 1.409(5) . ?
C64 C69 1.393(6) . ?
C49 H49 1.0000 . ?
C49 C50 1.470(4) . ?
C51 C50 1.351(5) . ?
C50 H50 0.9500 . ?
C43 C44 1.361(5) . ?
C43 C52 1.483(4) . ?
C77 C78 1.397(5) . ?
C77 C84 1.514(6) . ?
C35 C36 1.403(5) . ?
C35 C42 1.497(6) . ?
C65 C66 1.404(5) . ?
C65 C73 1.505(6) . ?
C10 C1 1.484(4) . ?
C10 C11 1.392(6) . ?
C10 C15 1.406(6) . ?
C1 C2 1.365(5) . ?
C3 H3 0.9500 . ?
C3 C2 1.425(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.427(5) . ?
C45 H45 0.9500 . ?
C52 C57 1.408(6) . ?
C52 C53 1.397(6) . ?
C81 C80 1.383(5) . ?
C81 C82 1.502(5) . ?
C39 C38 1.397(5) . ?
C39 C40 1.504(5) . ?
C11 C19 1.522(7) . ?
C11 C12 1.409(5) . ?
C23 C31 1.517(6) . ?
C23 C24 1.394(5) . ?
C2 H2 0.9500 . ?
C15 C16 1.504(6) . ?
C15 C14 1.401(6) . ?
C27 C28 1.519(6) . ?
C27 C26 1.404(5) . ?
C57 C58 1.493(6) . ?
C57 C56 1.405(5) . ?
C78 H78 0.9500 . ?
C78 C79 1.385(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.378(6) . ?
C53 C61 1.516(6) . ?
C53 C54 1.405(5) . ?
C37 C38 1.378(6) . ?
C37 C41 1.508(6) . ?
C69 C70 1.498(6) . ?
C69 C68 1.410(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C32 1.539(7) . ?
C31 C33 1.502(6) . ?
C38 H38 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.370(6) . ?
C66 H66 0.9500 . ?
C66 C67 1.374(7) . ?
C73 H73 1.0000 . ?
C73 C74 1.503(7) . ?
C73 C75 1.520(7) . ?
C79 C80 1.394(6) . ?
C79 C83 1.512(5) . ?
C80 H80 0.9500 . ?
C58 H58 1.0000 . ?
C58 C59 1.511(7) . ?
C58 C60 1.513(7) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C26 1.372(6) . ?
C28 H28 1.0000 . ?
C28 C29 1.530(7) . ?
C28 C30 1.531(7) . ?
C61 H61 1.0000 . ?
C61 C62 1.519(7) . ?
C61 C63 1.528(6) . ?
C16 H16 1.0000 . ?
C16 H16A 1.0000 . ?
C16 C17 1.540(7) . ?
C16 C18 1.543(7) . ?
C16 C17A 1.521(6) . ?
C16 C18A 1.517(6) . ?
C19 H19 1.0000 . ?
C19 C20 1.516(7) . ?
C19 C21 1.536(6) . ?
C26 H26 0.9500 . ?
C70 H70 1.0000 . ?
C70 C71 1.511(7) . ?
C70 C72 1.543(8) . ?
C68 H68 0.9500 . ?
C68 C67 1.376(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.361(8) . ?
C56 H56 0.9500 . ?
C56 C55 1.369(8) . ?
C67 H67 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.377(8) . ?
C13 H13 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.526(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.391(8) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C91 1.519(8) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C87 1.488(8) . ?
C55 H55 0.9500 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.494(7) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C113 H113 0.9500 . ?
C113 C114 1.3900 . ?
C113 C112 1.3900 . ?
C114 H114 0.9500 . ?
C114 C115 1.3900 . ?
C115 H115 0.9500 . ?
C115 C116 1.3900 . ?
C116 H116 0.9500 . ?
C116 C111 1.3900 . ?
C111 H111 0.9500 . ?
C111 C112 1.3900 . ?
C112 H112 0.9500 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.476(9) . ?
C110 H110 0.9500 . ?
C110 C105 1.3900 . ?
C110 C109 1.3900 . ?
C105 H105 0.9500 . ?
C105 C106 1.3900 . ?
C106 H106 0.9500 . ?
C106 C107 1.3900 . ?
C107 H107 0.9500 . ?
C107 C108 1.3900 . ?
C108 H108 0.9500 . ?
C108 C109 1.3900 . ?
C109 H109 0.9500 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C90 1.509(8) . ?
C95 H95 0.9500 . ?
C95 C94 1.3900 . ?
C95 C96 1.3900 . ?
C94 H94 0.9500 . ?
C94 C93 1.3900 . ?
C93 H93 0.9500 . ?
C93 C98 1.3900 . ?
C98 H98 0.9500 . ?
C98 C97 1.3900 . ?
C97 H97 0.9500 . ?
C97 C96 1.3900 . ?
C96 H96 0.9500 . ?
C118 H118 0.9500 . ?
C118 C119 1.3900 . ?
C118 C117 1.3900 . ?
C119 H119 0.9500 . ?
C119 C120 1.3900 . ?
C120 H120 0.9500 . ?
C120 C121 1.3900 . ?
C121 H121 0.9500 . ?
C121 C122 1.3900 . ?
C122 H122 0.9500 . ?
C122 C117 1.3900 . ?
C117 H117 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C100 H100 0.9500 . ?
C100 C99 1.3900 . ?
C100 C101 1.3900 . ?
C99 H99 0.9500 . ?
C99 C104 1.3900 . ?
C104 H104 0.9500 . ?
C104 C103 1.3900 . ?
C103 H103 0.9500 . ?
C103 C102 1.3900 . ?
C102 H102 0.9500 . ?
C102 C101 1.3900 . ?
C101 H101 0.9500 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C91A H91C 0.9900 . ?
C91A H91D 0.9900 . ?
C91A C90A 1.488(7) . ?
C91A C92A 1.511(7) . ?
C89A H89C 0.9900 . ?
C89A H89D 0.9900 . ?
C89A C90A 1.523(8) . ?
C90A H90C 0.9900 . ?
C90A H90D 0.9900 . ?
C92A H92C 0.9900 . ?
C92A H92D 0.9900 . ?
C125 H125 0.9500 . ?
C125 C124 1.3900 . ?
C125 C123 1.3900 . ?
C124 H124 0.9500 . ?
C124 C126 1.3900 . ?
C126 H126 0.9500 . ?
C126 C127 1.3900 . ?
C127 H127 0.9500 . ?
C127 C128 1.3900 . ?
C128 H128 0.9500 . ?
C128 C123 1.3900 . ?
C123 H123 0.9500 . ?
C129 H129 0.9500 . ?
C129 C130 1.3900 . ?
C129 C134 1.3900 . ?
C130 H130 0.9500 . ?
C130 C131 1.3900 . ?
C131 H131 0.9500 . ?
C131 C132 1.3900 . ?
C132 H132 0.9500 . ?
C132 C133 1.3900 . ?
C133 H133 0.9500 . ?
C133 C134 1.3900 . ?
C134 H134 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
O2 Mg01 C7 115.05(13) . . ?
O2 Mg01 C49 108.11(12) . . ?
O1 Mg01 O2 91.39(13) . . ?
O1 Mg01 C7 108.83(13) . . ?
O1 Mg01 C49 115.76(13) . . ?
C49 Mg01 C7 115.46(13) . . ?
C89 O2 Mg01 126.6(7) . . ?
C92 O2 Mg01 122.5(7) . . ?
C92 O2 C89 111.0(9) . . ?
C89A O2 Mg01 129.3(4) . . ?
C92A O2 Mg01 121.8(4) . . ?
C92A O2 C89A 108.5(6) . . ?
C88 O1 Mg01 123.5(3) . . ?
C85 O1 Mg01 128.5(3) . . ?
C85 O1 C88 107.7(4) . . ?
C6 N2 C9 107.8(2) . . ?
B1 N2 C9 130.1(3) . . ?
B1 N2 C6 121.5(3) . . ?
C51 N4 C48 108.4(2) . . ?
B2 N4 C48 121.2(3) . . ?
B2 N4 C51 130.0(3) . . ?
C46 N3 B2 120.6(3) . . ?
C43 N3 C46 107.8(3) . . ?
C43 N3 B2 131.3(3) . . ?
C1 N1 C4 107.4(3) . . ?
C1 N1 B1 131.6(3) . . ?
B1 N1 C4 120.8(3) . . ?
N4 C48 C49 107.6(3) . . ?
C47 C48 N4 120.5(3) . . ?
C47 C48 C49 131.9(3) . . ?
N3 C46 C47 119.7(3) . . ?
C45 C46 N3 108.0(3) . . ?
C45 C46 C47 132.3(3) . . ?
N2 C9 C22 122.9(3) . . ?
C8 C9 N2 108.3(3) . . ?
C8 C9 C22 128.8(3) . . ?
N2 C6 C7 108.0(3) . . ?
C5 C6 N2 120.1(3) . . ?
C5 C6 C7 131.9(3) . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 C34 122.4(3) . . ?
C4 C5 C34 116.9(3) . . ?
C5 C4 N1 119.6(3) . . ?
C3 C4 N1 108.1(3) . . ?
C3 C4 C5 132.3(3) . . ?
C35 C34 C5 121.3(3) . . ?
C39 C34 C5 119.2(3) . . ?
C39 C34 C35 119.3(3) . . ?
C48 C47 C46 119.9(3) . . ?
C48 C47 C76 122.1(3) . . ?
C46 C47 C76 117.4(3) . . ?
C9 C8 H8 124.0 . . ?
C9 C8 C7 111.9(3) . . ?
C7 C8 H8 124.0 . . ?
C77 C76 C47 121.8(3) . . ?
C77 C76 C81 119.4(3) . . ?
C81 C76 C47 118.7(3) . . ?
Mg01 C7 H7 108.1 . . ?
C6 C7 Mg01 114.3(2) . . ?
C6 C7 H7 108.1 . . ?
C8 C7 Mg01 114.5(2) . . ?
C8 C7 C6 103.5(3) . . ?
C8 C7 H7 108.1 . . ?
C23 C22 C9 118.7(3) . . ?
C27 C22 C9 120.3(3) . . ?
C27 C22 C23 120.8(3) . . ?
C65 C64 C51 118.0(3) . . ?
C69 C64 C51 120.9(3) . . ?
C69 C64 C65 121.1(3) . . ?
Mg01 C49 H49 109.1 . . ?
C48 C49 Mg01 113.1(2) . . ?
C48 C49 H49 109.1 . . ?
C48 C49 C50 103.7(3) . . ?
C50 C49 Mg01 112.6(2) . . ?
C50 C49 H49 109.1 . . ?
N4 C51 C64 121.5(3) . . ?
C50 C51 N4 108.6(3) . . ?
C50 C51 C64 129.8(3) . . ?
C49 C50 H50 124.4 . . ?
C51 C50 C49 111.1(3) . . ?
C51 C50 H50 124.4 . . ?
N3 C43 C52 124.0(3) . . ?
C44 C43 N3 107.7(3) . . ?
C44 C43 C52 128.3(3) . . ?
C76 C77 C84 122.3(3) . . ?
C78 C77 C76 119.2(4) . . ?
C78 C77 C84 118.5(3) . . ?
C34 C35 C42 122.5(3) . . ?
C36 C35 C34 119.1(4) . . ?
C36 C35 C42 118.4(3) . . ?
C64 C65 C73 122.7(3) . . ?
C66 C65 C64 118.2(4) . . ?
C66 C65 C73 119.1(4) . . ?
C11 C10 C1 119.7(4) . . ?
C11 C10 C15 120.5(3) . . ?
C15 C10 C1 119.3(4) . . ?
N1 C1 C10 125.0(3) . . ?
C2 C1 N1 107.8(3) . . ?
C2 C1 C10 127.2(3) . . ?
C4 C3 H3 126.4 . . ?
C4 C3 C2 107.2(3) . . ?
C2 C3 H3 126.4 . . ?
C43 C44 H44 125.2 . . ?
C43 C44 C45 109.6(3) . . ?
C45 C44 H44 125.2 . . ?
C46 C45 C44 106.8(3) . . ?
C46 C45 H45 126.6 . . ?
C44 C45 H45 126.6 . . ?
C57 C52 C43 119.0(3) . . ?
C53 C52 C43 119.8(4) . . ?
C53 C52 C57 121.1(3) . . ?
C76 C81 C82 120.1(3) . . ?
C80 C81 C76 119.8(4) . . ?
C80 C81 C82 120.1(4) . . ?
C34 C39 C40 120.2(3) . . ?
C38 C39 C34 119.6(4) . . ?
C38 C39 C40 120.2(4) . . ?
C10 C11 C19 121.8(3) . . ?
C10 C11 C12 119.0(4) . . ?
C12 C11 C19 119.1(4) . . ?
C22 C23 C31 121.8(3) . . ?
C24 C23 C22 118.4(4) . . ?
C24 C23 C31 119.8(4) . . ?
C1 C2 C3 109.5(3) . . ?
C1 C2 H2 125.3 . . ?
C3 C2 H2 125.3 . . ?
C10 C15 C16 120.3(3) . . ?
C14 C15 C10 118.5(4) . . ?
C14 C15 C16 121.2(4) . . ?
C22 C27 C28 122.5(3) . . ?
C22 C27 C26 118.7(4) . . ?
C26 C27 C28 118.8(4) . . ?
C52 C57 C58 121.9(3) . . ?
C56 C57 C52 118.1(4) . . ?
C56 C57 C58 119.9(4) . . ?
C77 C78 H78 119.1 . . ?
C79 C78 C77 121.7(4) . . ?
C79 C78 H78 119.1 . . ?
C35 C36 H36 119.2 . . ?
C37 C36 C35 121.6(4) . . ?
C37 C36 H36 119.2 . . ?
C52 C53 C61 121.5(3) . . ?
C52 C53 C54 119.0(4) . . ?
C54 C53 C61 119.4(4) . . ?
C36 C37 C41 120.7(4) . . ?
C38 C37 C36 118.8(4) . . ?
C38 C37 C41 120.5(5) . . ?
C64 C69 C70 121.8(4) . . ?
C64 C69 C68 118.3(4) . . ?
C68 C69 C70 119.9(4) . . ?
C35 C42 H42A 109.5 . . ?
C35 C42 H42B 109.5 . . ?
C35 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C23 C31 H31 108.0 . . ?
C23 C31 C32 109.6(4) . . ?
C32 C31 H31 108.0 . . ?
C33 C31 C23 111.7(4) . . ?
C33 C31 H31 108.0 . . ?
C33 C31 C32 111.3(5) . . ?
C39 C38 H38 119.2 . . ?
C37 C38 C39 121.6(4) . . ?
C37 C38 H38 119.2 . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.0(4) . . ?
C25 C24 H24 119.5 . . ?
C65 C66 H66 119.3 . . ?
C67 C66 C65 121.3(4) . . ?
C67 C66 H66 119.3 . . ?
C65 C73 H73 107.7 . . ?
C65 C73 C75 111.9(4) . . ?
C74 C73 C65 112.2(4) . . ?
C74 C73 H73 107.7 . . ?
C74 C73 C75 109.5(5) . . ?
C75 C73 H73 107.7 . . ?
C78 C79 C80 118.4(4) . . ?
C78 C79 C83 121.4(4) . . ?
C80 C79 C83 120.2(5) . . ?
C81 C80 C79 121.5(4) . . ?
C81 C80 H80 119.3 . . ?
C79 C80 H80 119.3 . . ?
C57 C58 H58 107.3 . . ?
C57 C58 C59 114.4(5) . . ?
C57 C58 C60 110.1(4) . . ?
C59 C58 H58 107.3 . . ?
C59 C58 C60 110.1(5) . . ?
C60 C58 H58 107.3 . . ?
C77 C84 H84A 109.5 . . ?
C77 C84 H84B 109.5 . . ?
C77 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
F2 B2 N4 122.2(3) . . ?
F2 B2 N3 119.9(3) . . ?
N4 B2 N3 118.0(3) . . ?
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 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.7(4) . . ?
C26 C25 H25 119.6 . . ?
F1 B1 N2 121.2(3) . . ?
F1 B1 N1 121.3(3) . . ?
N2 B1 N1 117.5(3) . . ?
C27 C28 H28 107.1 . . ?
C27 C28 C29 112.2(4) . . ?
C27 C28 C30 110.3(4) . . ?
C29 C28 H28 107.1 . . ?
C29 C28 C30 112.7(5) . . ?
C30 C28 H28 107.1 . . ?
C53 C61 H61 107.4 . . ?
C53 C61 C62 110.4(4) . . ?
C53 C61 C63 113.6(4) . . ?
C62 C61 H61 107.4 . . ?
C62 C61 C63 110.3(4) . . ?
C63 C61 H61 107.4 . . ?
C15 C16 H16 106.4 . . ?
C15 C16 H16A 107.8 . . ?
C15 C16 C17 115.3(8) . . ?
C15 C16 C18 113.8(8) . . ?
C15 C16 C17A 109.9(5) . . ?
C15 C16 C18A 111.7(6) . . ?
C17 C16 H16 106.4 . . ?
C17 C16 C18 108.0(6) . . ?
C18 C16 H16 106.4 . . ?
C17A C16 H16A 107.8 . . ?
C18A C16 H16A 107.8 . . ?
C18A C16 C17A 111.7(5) . . ?
C11 C19 H19 107.6 . . ?
C11 C19 C21 110.8(4) . . ?
C20 C19 C11 111.0(4) . . ?
C20 C19 H19 107.6 . . ?
C20 C19 C21 112.0(4) . . ?
C21 C19 H19 107.6 . . ?
C27 C26 H26 119.8 . . ?
C25 C26 C27 120.4(4) . . ?
C25 C26 H26 119.8 . . ?
C69 C70 H70 107.0 . . ?
C69 C70 C71 112.6(4) . . ?
C69 C70 C72 111.7(5) . . ?
C71 C70 H70 107.0 . . ?
C71 C70 C72 111.3(5) . . ?
C72 C70 H70 107.0 . . ?
C69 C68 H68 119.4 . . ?
C67 C68 C69 121.2(4) . . ?
C67 C68 H68 119.4 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.3(5) . . ?
C13 C12 H12 119.9 . . ?
C57 C56 H56 119.5 . . ?
C55 C56 C57 121.0(5) . . ?
C55 C56 H56 119.5 . . ?
C66 C67 C68 119.9(4) . . ?
C66 C67 H67 120.1 . . ?
C68 C67 H67 120.1 . . ?
C15 C14 H14 119.8 . . ?
C13 C14 C15 120.5(5) . . ?
C13 C14 H14 119.8 . . ?
C12 C13 C14 121.0(4) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
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 . . ?
O2 C89 H89A 110.8 . . ?
O2 C89 H89B 110.8 . . ?
O2 C89 C90 104.6(10) . . ?
H89A C89 H89B 108.9 . . ?
C90 C89 H89A 110.8 . . ?
C90 C89 H89B 110.8 . . ?
C53 C54 H54 120.1 . . ?
C55 C54 C53 119.8(5) . . ?
C55 C54 H54 120.1 . . ?
O2 C92 H92A 109.9 . . ?
O2 C92 H92B 109.9 . . ?
O2 C92 C91 109.1(11) . . ?
H92A C92 H92B 108.3 . . ?
C91 C92 H92A 109.9 . . ?
C91 C92 H92B 109.9 . . ?
O1 C88 H88A 110.8 . . ?
O1 C88 H88B 110.8 . . ?
O1 C88 C87 104.6(5) . . ?
H88A C88 H88B 108.9 . . ?
C87 C88 H88A 110.8 . . ?
C87 C88 H88B 110.8 . . ?
C56 C55 C54 121.0(4) . . ?
C56 C55 H55 119.5 . . ?
C54 C55 H55 119.5 . . ?
O1 C85 H85A 110.4 . . ?
O1 C85 H85B 110.4 . . ?
O1 C85 C86 106.6(4) . . ?
H85A C85 H85B 108.6 . . ?
C86 C85 H85A 110.4 . . ?
C86 C85 H85B 110.4 . . ?
C79 C83 H83A 109.5 . . ?
C79 C83 H83B 109.5 . . ?
C79 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C114 C113 H113 120.0 . . ?
C114 C113 C112 120.0 . . ?
C112 C113 H113 120.0 . . ?
C113 C114 H114 120.0 . . ?
C115 C114 C113 120.0 . . ?
C115 C114 H114 120.0 . . ?
C114 C115 H115 120.0 . . ?
C114 C115 C116 120.0 . . ?
C116 C115 H115 120.0 . . ?
C115 C116 H116 120.0 . . ?
C111 C116 C115 120.0 . . ?
C111 C116 H116 120.0 . . ?
C116 C111 H111 120.0 . . ?
C116 C111 C112 120.0 . . ?
C112 C111 H111 120.0 . . ?
C113 C112 H112 120.0 . . ?
C111 C112 C113 120.0 . . ?
C111 C112 H112 120.0 . . ?
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 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C85 C86 H86A 110.5 . . ?
C85 C86 H86B 110.5 . . ?
H86A C86 H86B 108.7 . . ?
C87 C86 C85 106.1(5) . . ?
C87 C86 H86A 110.5 . . ?
C87 C86 H86B 110.5 . . ?
C105 C110 H110 120.0 . . ?
C105 C110 C109 120.0 . . ?
C109 C110 H110 120.0 . . ?
C110 C105 H105 120.0 . . ?
C110 C105 C106 120.0 . . ?
C106 C105 H105 120.0 . . ?
C105 C106 H106 120.0 . . ?
C105 C106 C107 120.0 . . ?
C107 C106 H106 120.0 . . ?
C106 C107 H107 120.0 . . ?
C108 C107 C106 120.0 . . ?
C108 C107 H107 120.0 . . ?
C107 C108 H108 120.0 . . ?
C107 C108 C109 120.0 . . ?
C109 C108 H108 120.0 . . ?
C110 C109 H109 120.0 . . ?
C108 C109 C110 120.0 . . ?
C108 C109 H109 120.0 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C88 C87 H87A 110.4 . . ?
C88 C87 H87B 110.4 . . ?
C86 C87 C88 106.6(5) . . ?
C86 C87 H87A 110.4 . . ?
C86 C87 H87B 110.4 . . ?
H87A C87 H87B 108.6 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C92 C91 H91A 111.1 . . ?
C92 C91 H91B 111.1 . . ?
H91A C91 H91B 109.1 . . ?
C90 C91 C92 103.3(11) . . ?
C90 C91 H91A 111.1 . . ?
C90 C91 H91B 111.1 . . ?
C94 C95 H95 120.0 . . ?
C94 C95 C96 120.0 . . ?
C96 C95 H95 120.0 . . ?
C95 C94 H94 120.0 . . ?
C93 C94 C95 120.0 . . ?
C93 C94 H94 120.0 . . ?
C94 C93 H93 120.0 . . ?
C94 C93 C98 120.0 . . ?
C98 C93 H93 120.0 . . ?
C93 C98 H98 120.0 . . ?
C93 C98 C97 120.0 . . ?
C97 C98 H98 120.0 . . ?
C98 C97 H97 120.0 . . ?
C96 C97 C98 120.0 . . ?
C96 C97 H97 120.0 . . ?
C95 C96 H96 120.0 . . ?
C97 C96 C95 120.0 . . ?
C97 C96 H96 120.0 . . ?
C119 C118 H118 120.0 . . ?
C119 C118 C117 120.0 . . ?
C117 C118 H118 120.0 . . ?
C118 C119 H119 120.0 . . ?
C120 C119 C118 120.0 . . ?
C120 C119 H119 120.0 . . ?
C119 C120 H120 120.0 . . ?
C119 C120 C121 120.0 . . ?
C121 C120 H120 120.0 . . ?
C120 C121 H121 120.0 . . ?
C122 C121 C120 120.0 . . ?
C122 C121 H121 120.0 . . ?
C121 C122 H122 120.0 . . ?
C121 C122 C117 120.0 . . ?
C117 C122 H122 120.0 . . ?
C118 C117 H117 120.0 . . ?
C122 C117 C118 120.0 . . ?
C122 C117 H117 120.0 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C99 C100 H100 120.0 . . ?
C99 C100 C101 120.0 . . ?
C101 C100 H100 120.0 . . ?
C100 C99 H99 120.0 . . ?
C100 C99 C104 120.0 . . ?
C104 C99 H99 120.0 . . ?
C99 C104 H104 120.0 . . ?
C103 C104 C99 120.0 . . ?
C103 C104 H104 120.0 . . ?
C104 C103 H103 120.0 . . ?
C104 C103 C102 120.0 . . ?
C102 C103 H103 120.0 . . ?
C103 C102 H102 120.0 . . ?
C101 C102 C103 120.0 . . ?
C101 C102 H102 120.0 . . ?
C100 C101 H101 120.0 . . ?
C102 C101 C100 120.0 . . ?
C102 C101 H101 120.0 . . ?
C89 C90 H90A 110.2 . . ?
C89 C90 H90B 110.2 . . ?
C91 C90 C89 107.4(11) . . ?
C91 C90 H90A 110.2 . . ?
C91 C90 H90B 110.2 . . ?
H90A C90 H90B 108.5 . . ?
C16 C17A H17D 109.5 . . ?
C16 C17A H17E 109.5 . . ?
C16 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C16 C18A H18D 109.5 . . ?
C16 C18A H18E 109.5 . . ?
C16 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
H91C C91A H91D 108.4 . . ?
C90A C91A H91C 110.0 . . ?
C90A C91A H91D 110.0 . . ?
C90A C91A C92A 108.3(7) . . ?
C92A C91A H91C 110.0 . . ?
C92A C91A H91D 110.0 . . ?
O2 C89A H89C 110.4 . . ?
O2 C89A H89D 110.4 . . ?
O2 C89A C90A 106.7(7) . . ?
H89C C89A H89D 108.6 . . ?
C90A C89A H89C 110.4 . . ?
C90A C89A H89D 110.4 . . ?
C91A C90A C89A 103.8(7) . . ?
C91A C90A H90C 111.0 . . ?
C91A C90A H90D 111.0 . . ?
C89A C90A H90C 111.0 . . ?
C89A C90A H90D 111.0 . . ?
H90C C90A H90D 109.0 . . ?
O2 C92A C91A 105.6(7) . . ?
O2 C92A H92C 110.6 . . ?
O2 C92A H92D 110.6 . . ?
C91A C92A H92C 110.6 . . ?
C91A C92A H92D 110.6 . . ?
H92C C92A H92D 108.8 . . ?
C124 C125 H125 120.0 . . ?
C124 C125 C123 120.0 . . ?
C123 C125 H125 120.0 . . ?
C125 C124 H124 120.0 . . ?
C126 C124 C125 120.0 . . ?
C126 C124 H124 120.0 . . ?
C124 C126 H126 120.0 . . ?
C124 C126 C127 120.0 . . ?
C127 C126 H126 120.0 . . ?
C126 C127 H127 120.0 . . ?
C126 C127 C128 120.0 . . ?
C128 C127 H127 120.0 . . ?
C127 C128 H128 120.0 . . ?
C123 C128 C127 120.0 . . ?
C123 C128 H128 120.0 . . ?
C125 C123 H123 120.0 . . ?
C128 C123 C125 120.0 . . ?
C128 C123 H123 120.0 . . ?
C130 C129 H129 120.0 . . ?
C130 C129 C134 120.0 . . ?
C134 C129 H129 120.0 . . ?
C129 C130 H130 120.0 . . ?
C131 C130 C129 120.0 . . ?
C131 C130 H130 120.0 . . ?
C130 C131 H131 120.0 . . ?
C130 C131 C132 120.0 . . ?
C132 C131 H131 120.0 . . ?
C131 C132 H132 120.0 . . ?
C131 C132 C133 120.0 . . ?
C133 C132 H132 120.0 . . ?
C132 C133 H133 120.0 . . ?
C132 C133 C134 120.0 . . ?
C134 C133 H133 120.0 . . ?
C129 C134 H134 120.0 . . ?
C133 C134 C129 120.0 . . ?
C133 C134 H134 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
Mg01 O2 C89 C90 -160.4(11) . . . . ?
Mg01 O2 C92 C91 168.5(14) . . . . ?
Mg01 O2 C89A C90A 159.4(6) . . . . ?
Mg01 O2 C92A C91A -162.0(8) . . . . ?
Mg01 O1 C88 C87 -155.6(4) . . . . ?
Mg01 O1 C85 C86 162.9(4) . . . . ?
Mg01 C49 C50 C51 -116.1(3) . . . . ?
O2 C89 C90 C91 -21(3) . . . . ?
O2 C92 C91 C90 -1(3) . . . . ?
O2 C89A C90A C91A 19.1(15) . . . . ?
O1 C88 C87 C86 -25.2(7) . . . . ?
O1 C85 C86 C87 6.6(8) . . . . ?
N2 C9 C8 C7 -2.8(4) . . . . ?
N2 C9 C22 C23 -88.1(4) . . . . ?
N2 C9 C22 C27 96.0(4) . . . . ?
N2 C6 C5 C4 3.0(5) . . . . ?
N2 C6 C5 C34 175.4(3) . . . . ?
N2 C6 C7 Mg01 118.1(2) . . . . ?
N2 C6 C7 C8 -7.1(4) . . . . ?
N4 C48 C47 C46 1.2(5) . . . . ?
N4 C48 C47 C76 172.4(3) . . . . ?
N4 C48 C49 Mg01 114.5(3) . . . . ?
N4 C48 C49 C50 -7.8(4) . . . . ?
N4 C51 C50 C49 -2.7(4) . . . . ?
N3 C46 C47 C48 -3.9(5) . . . . ?
N3 C46 C47 C76 -175.5(3) . . . . ?
N3 C46 C45 C44 0.6(4) . . . . ?
N3 C43 C44 C45 0.3(5) . . . . ?
N3 C43 C52 C57 -81.2(4) . . . . ?
N3 C43 C52 C53 101.5(4) . . . . ?
N1 C4 C3 C2 0.6(4) . . . . ?
N1 C1 C2 C3 1.2(5) . . . . ?
C48 N4 C51 C64 173.0(3) . . . . ?
C48 N4 C51 C50 -2.5(4) . . . . ?
C48 N4 B2 F2 -179.3(3) . . . . ?
C48 N4 B2 N3 -0.5(5) . . . . ?
C48 C47 C76 C77 107.4(4) . . . . ?
C48 C47 C76 C81 -76.6(4) . . . . ?
C48 C49 C50 C51 6.6(4) . . . . ?
C46 N3 C43 C44 0.1(4) . . . . ?
C46 N3 C43 C52 177.2(3) . . . . ?
C46 N3 B2 F2 176.7(3) . . . . ?
C46 N3 B2 N4 -2.2(5) . . . . ?
C46 C47 C76 C77 -81.1(4) . . . . ?
C46 C47 C76 C81 94.9(4) . . . . ?
C9 N2 C6 C5 -173.5(3) . . . . ?
C9 N2 C6 C7 5.8(4) . . . . ?
C9 N2 B1 F1 -9.0(6) . . . . ?
C9 N2 B1 N1 171.1(3) . . . . ?
C9 C8 C7 Mg01 -118.8(3) . . . . ?
C9 C8 C7 C6 6.2(4) . . . . ?
C9 C22 C23 C31 3.5(5) . . . . ?
C9 C22 C23 C24 -174.3(3) . . . . ?
C9 C22 C27 C28 -6.7(6) . . . . ?
C9 C22 C27 C26 174.5(4) . . . . ?
C6 N2 C9 C8 -1.9(4) . . . . ?
C6 N2 C9 C22 176.6(3) . . . . ?
C6 N2 B1 F1 -179.0(3) . . . . ?
C6 N2 B1 N1 1.1(5) . . . . ?
C6 C5 C4 N1 -4.2(5) . . . . ?
C6 C5 C4 C3 175.2(4) . . . . ?
C6 C5 C34 C35 107.2(4) . . . . ?
C6 C5 C34 C39 -77.2(5) . . . . ?
C5 C6 C7 Mg01 -62.7(5) . . . . ?
C5 C6 C7 C8 172.1(4) . . . . ?
C5 C4 C3 C2 -178.8(4) . . . . ?
C5 C34 C35 C36 177.5(3) . . . . ?
C5 C34 C35 C42 -1.9(5) . . . . ?
C5 C34 C39 C38 -177.8(3) . . . . ?
C5 C34 C39 C40 -0.1(5) . . . . ?
C4 N1 C1 C10 177.5(4) . . . . ?
C4 N1 C1 C2 -0.8(4) . . . . ?
C4 N1 B1 F1 177.8(3) . . . . ?
C4 N1 B1 N2 -2.3(5) . . . . ?
C4 C5 C34 C35 -80.2(4) . . . . ?
C4 C5 C34 C39 95.5(4) . . . . ?
C4 C3 C2 C1 -1.1(5) . . . . ?
C34 C5 C4 N1 -177.0(3) . . . . ?
C34 C5 C4 C3 2.4(6) . . . . ?
C34 C35 C36 C37 -0.1(5) . . . . ?
C34 C39 C38 C37 0.7(6) . . . . ?
C47 C48 C49 Mg01 -66.8(5) . . . . ?
C47 C48 C49 C50 170.9(4) . . . . ?
C47 C46 C45 C44 -179.0(4) . . . . ?
C47 C76 C77 C78 178.0(3) . . . . ?
C47 C76 C77 C84 -2.2(5) . . . . ?
C47 C76 C81 C80 -178.2(3) . . . . ?
C47 C76 C81 C82 -0.4(5) . . . . ?
C8 C9 C22 C23 90.1(5) . . . . ?
C8 C9 C22 C27 -85.8(5) . . . . ?
C76 C77 C78 C79 -0.5(5) . . . . ?
C76 C81 C80 C79 0.6(6) . . . . ?
C7 C6 C5 C4 -176.1(4) . . . . ?
C7 C6 C5 C34 -3.7(6) . . . . ?
C22 C9 C8 C7 178.8(3) . . . . ?
C22 C23 C31 C32 -95.4(5) . . . . ?
C22 C23 C31 C33 140.7(4) . . . . ?
C22 C23 C24 C25 -0.4(6) . . . . ?
C22 C27 C28 C29 132.8(5) . . . . ?
C22 C27 C28 C30 -100.8(5) . . . . ?
C22 C27 C26 C25 -0.2(7) . . . . ?
C64 C51 C50 C49 -177.7(4) . . . . ?
C64 C65 C66 C67 -0.9(6) . . . . ?
C64 C65 C73 C74 -121.3(5) . . . . ?
C64 C65 C73 C75 115.1(5) . . . . ?
C64 C69 C70 C71 129.1(5) . . . . ?
C64 C69 C70 C72 -104.9(5) . . . . ?
C64 C69 C68 C67 -0.2(7) . . . . ?
C49 C48 C47 C46 -177.4(4) . . . . ?
C49 C48 C47 C76 -6.2(6) . . . . ?
C51 N4 C48 C47 -172.3(3) . . . . ?
C51 N4 C48 C49 6.6(4) . . . . ?
C51 N4 B2 F2 -7.6(6) . . . . ?
C51 N4 B2 N3 171.2(3) . . . . ?
C51 C64 C65 C66 -179.2(3) . . . . ?
C51 C64 C65 C73 2.4(5) . . . . ?
C51 C64 C69 C70 -2.3(6) . . . . ?
C51 C64 C69 C68 179.8(4) . . . . ?
C43 N3 C46 C47 179.2(3) . . . . ?
C43 N3 C46 C45 -0.4(4) . . . . ?
C43 N3 B2 F2 3.2(6) . . . . ?
C43 N3 B2 N4 -175.7(3) . . . . ?
C43 C44 C45 C46 -0.6(5) . . . . ?
C43 C52 C57 C58 2.3(5) . . . . ?
C43 C52 C57 C56 -175.2(4) . . . . ?
C43 C52 C53 C61 -2.3(6) . . . . ?
C43 C52 C53 C54 174.9(4) . . . . ?
C77 C76 C81 C80 -2.1(5) . . . . ?
C77 C76 C81 C82 175.7(3) . . . . ?
C77 C78 C79 C80 -1.1(6) . . . . ?
C77 C78 C79 C83 -178.4(4) . . . . ?
C35 C34 C39 C38 -2.1(5) . . . . ?
C35 C34 C39 C40 175.6(3) . . . . ?
C35 C36 C37 C38 -1.2(6) . . . . ?
C35 C36 C37 C41 -179.5(4) . . . . ?
C65 C64 C51 N4 -88.3(4) . . . . ?
C65 C64 C51 C50 86.1(5) . . . . ?
C65 C64 C69 C70 177.6(4) . . . . ?
C65 C64 C69 C68 -0.2(6) . . . . ?
C65 C66 C67 C68 0.4(7) . . . . ?
C10 C1 C2 C3 -177.0(4) . . . . ?
C10 C11 C19 C20 113.7(4) . . . . ?
C10 C11 C19 C21 -121.2(4) . . . . ?
C10 C11 C12 C13 1.4(6) . . . . ?
C10 C15 C16 C17 -121.8(10) . . . . ?
C10 C15 C16 C18 112.6(10) . . . . ?
C10 C15 C16 C17A -93.2(6) . . . . ?
C10 C15 C16 C18A 142.3(6) . . . . ?
C10 C15 C14 C13 1.0(6) . . . . ?
C1 N1 C4 C5 179.6(3) . . . . ?
C1 N1 C4 C3 0.1(4) . . . . ?
C1 N1 B1 F1 3.2(6) . . . . ?
C1 N1 B1 N2 -176.9(3) . . . . ?
C1 C10 C11 C19 -10.2(5) . . . . ?
C1 C10 C11 C12 170.2(3) . . . . ?
C1 C10 C15 C16 7.8(5) . . . . ?
C1 C10 C15 C14 -171.4(4) . . . . ?
C44 C43 C52 C57 95.2(5) . . . . ?
C44 C43 C52 C53 -82.0(5) . . . . ?
C45 C46 C47 C48 175.8(4) . . . . ?
C45 C46 C47 C76 4.1(6) . . . . ?
C52 C43 C44 C45 -176.6(4) . . . . ?
C52 C57 C58 C59 141.1(5) . . . . ?
C52 C57 C58 C60 -94.3(5) . . . . ?
C52 C57 C56 C55 -1.0(7) . . . . ?
C52 C53 C61 C62 95.8(4) . . . . ?
C52 C53 C61 C63 -139.7(4) . . . . ?
C52 C53 C54 C55 1.5(7) . . . . ?
C81 C76 C77 C78 2.1(5) . . . . ?
C81 C76 C77 C84 -178.2(3) . . . . ?
C39 C34 C35 C36 1.8(5) . . . . ?
C39 C34 C35 C42 -177.5(3) . . . . ?
C11 C10 C1 N1 104.7(4) . . . . ?
C11 C10 C1 C2 -77.3(5) . . . . ?
C11 C10 C15 C16 -179.5(4) . . . . ?
C11 C10 C15 C14 1.3(6) . . . . ?
C11 C12 C13 C14 1.0(7) . . . . ?
C23 C22 C27 C28 177.5(4) . . . . ?
C23 C22 C27 C26 -1.3(6) . . . . ?
C23 C24 C25 C26 -1.1(7) . . . . ?
C15 C10 C1 N1 -82.5(5) . . . . ?
C15 C10 C1 C2 95.5(5) . . . . ?
C15 C10 C11 C19 177.1(4) . . . . ?
C15 C10 C11 C12 -2.5(6) . . . . ?
C15 C14 C13 C12 -2.2(7) . . . . ?
C27 C22 C23 C31 179.4(3) . . . . ?
C27 C22 C23 C24 1.6(5) . . . . ?
C57 C52 C53 C61 -179.5(4) . . . . ?
C57 C52 C53 C54 -2.3(6) . . . . ?
C57 C56 C55 C54 0.2(8) . . . . ?
C78 C79 C80 C81 1.0(6) . . . . ?
C36 C37 C38 C39 1.0(6) . . . . ?
C53 C52 C57 C58 179.5(4) . . . . ?
C53 C52 C57 C56 2.1(6) . . . . ?
C53 C54 C55 C56 -0.4(8) . . . . ?
C69 C64 C51 N4 91.7(4) . . . . ?
C69 C64 C51 C50 -93.9(5) . . . . ?
C69 C64 C65 C66 0.8(5) . . . . ?
C69 C64 C65 C73 -177.5(4) . . . . ?
C69 C68 C67 C66 0.2(8) . . . . ?
C42 C35 C36 C37 179.2(4) . . . . ?
C31 C23 C24 C25 -178.2(4) . . . . ?
C24 C23 C31 C32 82.4(5) . . . . ?
C24 C23 C31 C33 -41.5(5) . . . . ?
C24 C25 C26 C27 1.4(7) . . . . ?
C66 C65 C73 C74 60.3(6) . . . . ?
C66 C65 C73 C75 -63.2(5) . . . . ?
C73 C65 C66 C67 177.5(4) . . . . ?
C58 C57 C56 C55 -178.4(5) . . . . ?
C84 C77 C78 C79 179.8(4) . . . . ?
B2 N4 C48 C47 1.0(5) . . . . ?
B2 N4 C48 C49 179.9(3) . . . . ?
B2 N4 C51 C64 0.5(6) . . . . ?
B2 N4 C51 C50 -175.0(4) . . . . ?
B2 N3 C46 C47 4.4(5) . . . . ?
B2 N3 C46 C45 -175.3(3) . . . . ?
B2 N3 C43 C44 174.2(4) . . . . ?
B2 N3 C43 C52 -8.7(6) . . . . ?
C40 C39 C38 C37 -177.0(4) . . . . ?
C82 C81 C80 C79 -177.2(4) . . . . ?
B1 N2 C9 C8 -173.0(4) . . . . ?
B1 N2 C9 C22 5.5(6) . . . . ?
B1 N2 C6 C5 -1.5(5) . . . . ?
B1 N2 C6 C7 177.8(3) . . . . ?
B1 N1 C4 C5 3.8(5) . . . . ?
B1 N1 C4 C3 -175.7(3) . . . . ?
B1 N1 C1 C10 -7.4(6) . . . . ?
B1 N1 C1 C2 174.3(4) . . . . ?
C28 C27 C26 C25 -179.0(4) . . . . ?
C61 C53 C54 C55 178.7(5) . . . . ?
C16 C15 C14 C13 -178.1(4) . . . . ?
C19 C11 C12 C13 -178.2(4) . . . . ?
C26 C27 C28 C29 -48.5(6) . . . . ?
C26 C27 C28 C30 78.0(5) . . . . ?
C70 C69 C68 C67 -178.2(5) . . . . ?
C68 C69 C70 C71 -53.0(6) . . . . ?
C68 C69 C70 C72 73.0(6) . . . . ?
C12 C11 C19 C20 -66.7(5) . . . . ?
C12 C11 C19 C21 58.4(5) . . . . ?
C56 C57 C58 C59 -41.5(6) . . . . ?
C56 C57 C58 C60 83.1(6) . . . . ?
C14 C15 C16 C17 57.4(11) . . . . ?
C14 C15 C16 C18 -68.3(10) . . . . ?
C14 C15 C16 C17A 86.0(6) . . . . ?
C14 C15 C16 C18A -38.6(7) . . . . ?
C89 O2 C92 C91 -13(3) . . . . ?
C54 C53 C61 C62 -81.4(5) . . . . ?
C54 C53 C61 C63 43.1(6) . . . . ?
C92 O2 C89 C90 21(3) . . . . ?
C92 C91 C90 C89 14(3) . . . . ?
C88 O1 C85 C86 -22.9(6) . . . . ?
C85 O1 C88 C87 29.8(6) . . . . ?
C85 C86 C87 C88 11.4(8) . . . . ?
C83 C79 C80 C81 178.3(4) . . . . ?
C41 C37 C38 C39 179.2(4) . . . . ?
C113 C114 C115 C116 0.0 . . . . ?
C114 C113 C112 C111 0.0 . . . . ?
C114 C115 C116 C111 0.0 . . . . ?
C115 C116 C111 C112 0.0 . . . . ?
C116 C111 C112 C113 0.0 . . . . ?
C112 C113 C114 C115 0.0 . . . . ?
C110 C105 C106 C107 0.0 . . . . ?
C105 C110 C109 C108 0.0 . . . . ?
C105 C106 C107 C108 0.0 . . . . ?
C106 C107 C108 C109 0.0 . . . . ?
C107 C108 C109 C110 0.0 . . . . ?
C109 C110 C105 C106 0.0 . . . . ?
C95 C94 C93 C98 0.0 . . . . ?
C94 C95 C96 C97 0.0 . . . . ?
C94 C93 C98 C97 0.0 . . . . ?
C93 C98 C97 C96 0.0 . . . . ?
C98 C97 C96 C95 0.0 . . . . ?
C96 C95 C94 C93 0.0 . . . . ?
C118 C119 C120 C121 0.0 . . . . ?
C119 C118 C117 C122 0.0 . . . . ?
C119 C120 C121 C122 0.0 . . . . ?
C120 C121 C122 C117 0.0 . . . . ?
C121 C122 C117 C118 0.0 . . . . ?
C117 C118 C119 C120 0.0 . . . . ?
C100 C99 C104 C103 0.0 . . . . ?
C99 C100 C101 C102 0.0 . . . . ?
C99 C104 C103 C102 0.0 . . . . ?
C104 C103 C102 C101 0.0 . . . . ?
C103 C102 C101 C100 0.0 . . . . ?
C101 C100 C99 C104 0.0 . . . . ?
C89A O2 C92A C91A 24.6(17) . . . . ?
C90A C91A C92A O2 -12.0(16) . . . . ?
C92A O2 C89A C90A -27.9(16) . . . . ?
C92A C91A C90A C89A -4.3(15) . . . . ?
C125 C124 C126 C127 0.0 . . . . ?
C124 C125 C123 C128 0.0 . . . . ?
C124 C126 C127 C128 0.0 . . . . ?
C126 C127 C128 C123 0.0 . . . . ?
C127 C128 C123 C125 0.0 . . . . ?
C123 C125 C124 C126 0.0 . . . . ?
C129 C130 C131 C132 0.0 . . . . ?
C130 C129 C134 C133 0.0 . . . . ?
C130 C131 C132 C133 0.0 . . . . ?
C131 C132 C133 C134 0.0 . . . . ?
C132 C133 C134 C129 0.0 . . . . ?
C134 C129 C130 C131 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
;
