# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_P-H
_database_code_depnum_ccdc_archive 'CCDC 2131638'
loop_
_audit_author_name
_audit_author_address
'Subhrajyoti Bhandary'
;Ghent University
Belgium
;
_audit_update_record             
;
2021-12-29 deposited with the CCDC.	2022-02-03 downloaded from the CCDC.
;
_audit_creation_date             2021-12-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H39 B3 N4 O3, 2(C24 H27 B3 N2 O3)'
_chemical_formula_sum            'C78 H93 B9 N8 O9'
_chemical_formula_weight         1383.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N6 B3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   16.2604(2)
_cell_length_b                   32.0503(3)
_cell_length_c                   30.5203(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.2310(10)
_cell_angle_gamma                90
_cell_volume                     15483.5(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    15765
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      67.6350
_cell_measurement_theta_min      2.7660
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.890
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88206
_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    1.187
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5872
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            147597
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.876
_diffrn_reflns_theta_min         2.792
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      290(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -17.00   1.00    5.00    --  -41.41 -38.00-180.00   99
  2  ω    -70.00  32.00   1.00    5.00    --  -41.41  57.00 150.00  102
  3  ω     27.00  97.00   1.00    5.00    --   41.41-125.00-180.00   70
  4  ω     33.00 132.00   1.00   15.00    --  106.28 -45.00  30.00   99
  5  ω     78.00 178.00   1.00   15.00    --  106.28  30.00-150.00  100
  6  ω     33.00 112.00   1.00   15.00    --  106.28-125.00 -60.00   79
  7  ω    103.00 178.00   1.00   15.00    --  106.28  77.00  90.00   75
  8  ω     30.00 139.00   1.00   15.00    --  106.28 -77.00 -90.00  109
  9  ω   -114.00 -13.00   1.00    5.00    --  -41.41 -57.00  60.00  101
 10  ω   -114.00 -13.00   1.00    5.00    --  -41.41 -57.00 -60.00  101
 11  ω     78.00 178.00   1.00   15.00    --  106.28  30.00  30.00  100
 12  ω     33.00 112.00   1.00   15.00    --  106.28-125.00-120.00   79
 13  ω     77.00 178.00   1.00   15.00    --  106.28  61.00 120.00  101
 14  ω     78.00 178.00   1.00   15.00    --  106.28  30.00 -60.00  100
 15  ω   -114.00 -13.00   1.00    5.00    --  -41.41 -57.00 150.00  101
 16  ω    -66.00  33.00   1.00    5.00    --  -41.41  38.00   0.00   99
 17  ω     77.00 152.00   1.00   15.00    --  106.28  61.00  60.00   75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0305987000
_diffrn_orient_matrix_UB_12      0.0019309000
_diffrn_orient_matrix_UB_13      0.0441513000
_diffrn_orient_matrix_UB_21      -0.0888196000
_diffrn_orient_matrix_UB_22      0.0125798000
_diffrn_orient_matrix_UB_23      -0.0266680000
_diffrn_orient_matrix_UB_31      -0.0253892000
_diffrn_orient_matrix_UB_32      -0.0463488000
_diffrn_orient_matrix_UB_33      -0.0054019000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14389
_reflns_number_total             30886
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1947
_refine_ls_number_reflns         30886
_refine_ls_number_restraints     468
_refine_ls_R_factor_all          0.1287
_refine_ls_R_factor_gt           0.0562
_refine_ls_restrained_S_all      0.993
_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)+(0.0660P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1340
_refine_ls_wR_factor_ref         0.1820
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C109-B8 \\sim C1A-B8 \\sim C1G-B9 \\sim C115-B9
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C115 \\sim C120 \\sim C119 \\sim C118 \\sim C117 \\sim C116 \\sim C1G \\sim C1L
\\sim C1K \\sim C1J \\sim C1I \\sim C1H \\sim B9 \\sim C109 \\sim C114 \\sim
C110 \\sim C112 \\sim C111 \\sim C113 \\sim C1A \\sim C1B \\sim C1C \\sim C1D
\\sim C1E \\sim C1F \\sim B8: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
B10 \\sim C145 \\sim C150 \\sim C149 \\sim C148 \\sim C147 \\sim C146 \\sim B12
\\sim C139 \\sim C140 \\sim C141 \\sim C142 \\sim C143 \\sim C144: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(C1A)=Sof(C1B)=Sof(H1B)=Sof(C1C)=Sof(H1C)=Sof(C1D)=Sof(H1D)=Sof(C1E)=
 Sof(H1E)=Sof(C1F)=Sof(H1F)=1-FVAR(1)
 Sof(C109)=Sof(C114)=Sof(H114)=Sof(C110)=Sof(H110)=Sof(C112)=Sof(H112)=
 Sof(C111)=Sof(H111)=Sof(C113)=Sof(H113)=FVAR(1)
 Sof(C1G)=Sof(C1L)=Sof(H1L)=Sof(C1K)=Sof(H1K)=Sof(C1J)=Sof(H1J)=Sof(C1I)=
 Sof(H1I)=Sof(C1H)=Sof(H1H)=1-FVAR(2)
 Sof(C115)=Sof(C120)=Sof(H120)=Sof(C119)=Sof(H119)=Sof(C118)=Sof(H118)=
 Sof(C117)=Sof(H117)=Sof(C116)=Sof(H116)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C155(H15A,H15B), C21(H21A,H21B), C151(H15C,H15D), C156(H15E,H15F), C77(H77A,
 H77B), C75(H75A,H75B), C99(H99A,H99B), C51(H51A,H51B), C19(H19A,H19B),
 C102(H10A,H10B), C124(H12A,H12B), C131(H13A,H13B), C46(H46A,H46B), C45(H45A,
 H45B), C43(H43A,H43B), C153(H15G,H15H), C47(H47A,H47B), C44(H44A,H44B),
 C97(H97A,H97B), C73(H73A,H73B), C23(H23A,H23B), C121(H12C,H12D), C122(H12E,
 H12F), C127(H12G,H12H), C53(H53A,H53B), C48(H48A,H48B), C52(H52A,H52B),
 C76(H76A,H76B), C49(H49A,H49B), C123(H12I,H12J), C100(H10C,H10D), C152(H15I,
 H15J), C154(H15K,H15L), C22(H22A,H22B), C98(H98A,H98B), C132(H13C,H13D),
 C74(H74A,H74B), C125(H12K,H12L), C20(H20A,H20B), C129(H12M,H12N), C101(H10E,
 H10F), C78(H78A,H78B), C126(H12O,H12P), C50(H50A,H50B), C130(H13E,H13F),
 C54(H54A,H54B), C24(H24A,H24B), C128(H12Q,H12R)
5.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C2(H2), C86(H86), C138(H138), C18(H18), C120(H120), C119(H119),
 C118(H118), C117(H117), C116(H116), C134(H134), C12(H12), C80(H80), C56(H56),
 C60(H60), C150(H150), C32(H32), C6(H6), C14(H14), C9(H9), C108(H108), C36(H36),
  C30(H30), C84(H84), C62(H62), C90(H90), C96(H96), C137(H137), C68(H68),
 C38(H38), C26(H26), C92(H92), C87(H87), C17(H17), C3(H3), C59(H59), C42(H42),
 C146(H146), C10(H10), C66(H66), C135(H135), C104(H104), C136(H136), C11(H11),
 C144(H144), C140(H140), C81(H81), C5(H5), C16(H16), C72(H72), C29(H29), C4(H4),
  C88(H88), C35(H35), C28(H28), C83(H83), C63(H63), C58(H58), C82(H82),
 C33(H33), C57(H57), C106(H106), C15(H15), C89(H89), C149(H149), C34(H34),
 C95(H95), C107(H107), C93(H93), C94(H94), C27(H27), C105(H105), C114(H114),
 C41(H41), C40(H40), C69(H69), C39(H39), C110(H110), C64(H64), C65(H65),
 C148(H148), C70(H70), C71(H71), C147(H147), C143(H143), C112(H112), C111(H111),
  C142(H142), C141(H141), C113(H113), C1B(H1B), C1C(H1C), C1D(H1D), C1E(H1E),
 C1F(H1F), C1L(H1L), C1K(H1K), C1J(H1J), C1I(H1I), C1H(H1H)
5.c Fitted hexagon refined as free rotating group:
 C115(C120,C119,C118,C117,C116), C1A(C1B,C1C,C1D,C1E,C1F), C1G(C1L,C1K,C1J,C1I,
 C1H)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O6 O -0.01318(10) 0.70870(5) 0.76939(5) 0.0621(4) Uani 1 1 d . . . . .
O8 O 0.50432(11) 0.54010(5) 0.75790(6) 0.0664(5) Uani 1 1 d . . . . .
O1 O 0.76051(12) 0.39246(5) 0.98275(6) 0.0659(5) Uani 1 1 d . . . . .
O3 O 0.80942(12) 0.42498(5) 0.92141(6) 0.0658(5) Uani 1 1 d . . . . .
O10 O 0.25993(12) 0.13776(5) 0.48724(6) 0.0659(5) Uani 1 1 d . . . . .
O4 O 0.13889(11) 0.70702(6) 0.77879(6) 0.0657(5) Uani 1 1 d . . . . .
O11 O 0.29544(12) 0.16373(5) 0.41898(6) 0.0669(5) Uani 1 1 d . . . . .
O5 O 0.06105(11) 0.76483(5) 0.74149(6) 0.0665(5) Uani 1 1 d . . . . .
O16 O 0.21452(12) 0.41199(5) 0.56544(6) 0.0652(5) Uani 1 1 d . . . . .
O9 O 0.55547(11) 0.47635(5) 0.73082(6) 0.0657(5) Uani 1 1 d . . . . .
O15 O 0.29519(12) 0.67167(5) 0.45135(6) 0.0680(5) Uani 1 1 d . . . . .
O18 O 0.24618(12) 0.38677(5) 0.49607(6) 0.0687(5) Uani 1 1 d . . . . .
O2 O 0.81898(13) 0.46072(6) 0.99030(6) 0.0720(5) Uani 1 1 d . . . . .
O13 O 0.25836(12) 0.63514(5) 0.51422(6) 0.0705(5) Uani 1 1 d . . . . .
O7 O 0.65415(12) 0.52570(6) 0.77023(6) 0.0763(5) Uani 1 1 d . . . . .
O17 O 0.18763(14) 0.45415(6) 0.49997(6) 0.0791(6) Uani 1 1 d . . . . .
O12 O 0.31576(14) 0.20573(6) 0.48423(6) 0.0783(5) Uani 1 1 d . . . . .
O14 O 0.30719(13) 0.70491(6) 0.52170(6) 0.0777(5) Uani 1 1 d . . . . .
N11 N 0.33315(13) 0.09085(6) 0.44258(6) 0.0547(5) Uani 1 1 d . . . . .
N1 N 0.83217(13) 0.34891(6) 0.93483(6) 0.0578(5) Uani 1 1 d . . . . .
N9 N 0.59727(13) 0.55137(6) 0.83452(7) 0.0572(5) Uani 1 1 d . . . . .
N15 N 0.17212(13) 0.34013(6) 0.53980(6) 0.0566(5) Uani 1 1 d . . . . .
N5 N 0.07890(13) 0.69308(6) 0.84510(6) 0.0557(5) Uani 1 1 d . . . . .
N13 N 0.33075(13) 0.59677(6) 0.46227(6) 0.0585(5) Uani 1 1 d . . . . .
N7 N 0.44949(13) 0.51871(7) 0.67703(7) 0.0614(5) Uani 1 1 d . . . . .
N3 N -0.06170(13) 0.73110(7) 0.68881(7) 0.0605(5) Uani 1 1 d . . . . .
N6 N 0.10080(15) 0.70165(7) 0.93156(7) 0.0670(6) Uani 1 1 d . . . . .
N12 N 0.44668(14) 0.03347(7) 0.44499(8) 0.0678(6) Uani 1 1 d . . . . .
N10 N 0.61209(14) 0.54674(7) 0.92105(7) 0.0682(6) Uani 1 1 d . . . . .
N16 N 0.05726(15) 0.28305(8) 0.53780(8) 0.0746(6) Uani 1 1 d . . . . .
N14 N 0.44225(16) 0.54101(8) 0.45369(8) 0.0754(6) Uani 1 1 d . . . . .
N2 N 0.93738(17) 0.28863(8) 0.93191(9) 0.0822(7) Uani 1 1 d . . . . .
N4 N -0.12156(18) 0.70827(9) 0.60619(8) 0.0878(8) Uani 1 1 d . . . . .
N8 N 0.40310(17) 0.54289(9) 0.59388(8) 0.0865(8) Uani 1 1 d . . . . .
C7 C 0.76706(17) 0.43122(8) 1.05553(9) 0.0629(7) Uani 1 1 d . . . . .
C155 C 0.31046(17) 0.05155(7) 0.46363(9) 0.0635(7) Uani 1 1 d . . . . .
H15A H 0.256634 0.041205 0.446452 0.076 Uiso 1 1 calc R U . . .
H15B H 0.304875 0.057315 0.494015 0.076 Uiso 1 1 calc R U . . .
C85 C 0.35824(17) 0.74381(8) 0.46070(9) 0.0640(7) Uani 1 1 d . . . . .
C55 C 0.33527(17) 0.36067(8) 0.57097(9) 0.0646(7) Uani 1 1 d . . . . .
C133 C 0.17184(17) 0.11297(8) 0.41188(9) 0.0634(7) Uani 1 1 d . . . . .
C1 C 0.67725(17) 0.38059(8) 0.90249(9) 0.0641(7) Uani 1 1 d . . . . .
C13 C 0.87473(17) 0.49687(8) 0.92946(9) 0.0633(7) Uani 1 1 d . . . . .
C31 C 0.05850(19) 0.63854(9) 0.77456(8) 0.0667(7) Uani 1 1 d . . . . .
C8 C 0.70608(18) 0.40733(9) 1.06931(9) 0.0695(7) Uani 1 1 d . . . . .
H8 H 0.674406 0.388342 1.049282 0.083 Uiso 1 1 calc R U . . .
C21 C 0.80111(19) 0.30846(8) 0.94960(10) 0.0713(7) Uani 1 1 d . . . . .
H21A H 0.748187 0.300822 0.929279 0.086 Uiso 1 1 calc R U . . .
H21B H 0.791044 0.311541 0.979558 0.086 Uiso 1 1 calc R U . . .
C151 C 0.41785(16) 0.10424(8) 0.46955(9) 0.0685(7) Uani 1 1 d . . . . .
H15C H 0.413860 0.110634 0.500058 0.082 Uiso 1 1 calc R U . . .
H15D H 0.435468 0.129359 0.456499 0.082 Uiso 1 1 calc R U . . .
C103 C 0.40849(18) 0.47683(9) 0.74593(8) 0.0682(7) Uani 1 1 d . . . . .
C156 C 0.37882(18) 0.01842(8) 0.46481(10) 0.0710(7) Uani 1 1 d . . . . .
H15E H 0.402162 0.010293 0.495776 0.085 Uiso 1 1 calc R U . . .
H15F H 0.353483 -0.006108 0.448523 0.085 Uiso 1 1 calc R U . . .
C79 C 0.17028(18) 0.62242(9) 0.43524(10) 0.0693(7) Uani 1 1 d . . . . .
C37 C 0.22060(18) 0.76611(9) 0.75559(8) 0.0686(7) Uani 1 1 d . . . . .
C145 C 0.2762(2) 0.18420(9) 0.55567(10) 0.0727(8) Uani 1 1 d . U . . .
C25 C -0.08140(19) 0.77940(9) 0.75896(9) 0.0708(7) Uani 1 1 d . . . . .
C77 C 0.16460(19) 0.32821(9) 0.58605(9) 0.0712(8) Uani 1 1 d . . . . .
H77A H 0.148289 0.352439 0.601119 0.085 Uiso 1 1 calc R U . . .
H77B H 0.218953 0.318601 0.603334 0.085 Uiso 1 1 calc R U . . .
C75 C 0.19235(18) 0.30127(8) 0.51711(10) 0.0698(7) Uani 1 1 d . . . . .
H75A H 0.245645 0.289847 0.533719 0.084 Uiso 1 1 calc R U . . .
H75B H 0.197944 0.307860 0.486908 0.084 Uiso 1 1 calc R U . . .
C99 C 0.30762(18) 0.55445(8) 0.47678(10) 0.0692(7) Uani 1 1 d . . . . .
H99A H 0.253408 0.545970 0.458320 0.083 Uiso 1 1 calc R U . . .
H99B H 0.302804 0.555548 0.507859 0.083 Uiso 1 1 calc R U . . .
C51 C -0.08604(19) 0.76774(9) 0.65858(8) 0.0719(8) Uani 1 1 d . . . . .
H51A H -0.037999 0.786294 0.661341 0.086 Uiso 1 1 calc R U . . .
H51B H -0.131084 0.783012 0.667478 0.086 Uiso 1 1 calc R U . . .
C19 C 0.91694(17) 0.35682(9) 0.96525(9) 0.0712(7) Uani 1 1 d . . . . .
H19A H 0.911146 0.358853 0.996108 0.085 Uiso 1 1 calc R U . . .
H19B H 0.939078 0.383139 0.957251 0.085 Uiso 1 1 calc R U . . .
C102 C 0.33886(19) 0.59339(9) 0.41455(8) 0.0729(8) Uani 1 1 d . . . . .
H10A H 0.356073 0.620103 0.404669 0.087 Uiso 1 1 calc R U . . .
H10B H 0.284526 0.586157 0.395340 0.087 Uiso 1 1 calc R U . . .
C124 C 0.5944(2) 0.50768(8) 0.84952(9) 0.0747(8) Uani 1 1 d . . . . .
H12A H 0.637009 0.491495 0.839478 0.090 Uiso 1 1 calc R U . . .
H12B H 0.539561 0.495774 0.836062 0.090 Uiso 1 1 calc R U . . .
C131 C 0.42015(19) 0.48303(9) 0.64627(8) 0.0725(8) Uani 1 1 d . . . . .
H13A H 0.371991 0.469887 0.654387 0.087 Uiso 1 1 calc R U . . .
H13B H 0.464909 0.462475 0.649471 0.087 Uiso 1 1 calc R U . . .
C46 C 0.10782(18) 0.74195(8) 0.91022(9) 0.0696(7) Uani 1 1 d . . . . .
H46A H 0.163380 0.753650 0.922377 0.084 Uiso 1 1 calc R U . . .
H46B H 0.066167 0.761037 0.917037 0.084 Uiso 1 1 calc R U . . .
C45 C 0.09405(19) 0.73744(8) 0.85890(9) 0.0701(7) Uani 1 1 d . . . . .
H45A H 0.045923 0.754170 0.844181 0.084 Uiso 1 1 calc R U . . .
H45B H 0.143409 0.747668 0.849445 0.084 Uiso 1 1 calc R U . . .
C139 C 0.3665(2) 0.23367(9) 0.41828(10) 0.0750(8) Uani 1 1 d . U . . .
C43 C 0.00323(17) 0.67917(9) 0.86073(9) 0.0702(7) Uani 1 1 d . . . . .
H43A H -0.007806 0.649993 0.853178 0.084 Uiso 1 1 calc R U . . .
H43B H -0.045581 0.695210 0.845539 0.084 Uiso 1 1 calc R U . . .
C153 C 0.34240(18) 0.08015(9) 0.39622(8) 0.0676(7) Uani 1 1 d . . . . .
H15G H 0.358141 0.104900 0.381773 0.081 Uiso 1 1 calc R U . . .
H15H H 0.288878 0.070117 0.378348 0.081 Uiso 1 1 calc R U . . .
C67 C 0.14762(19) 0.48211(9) 0.57018(11) 0.0753(8) Uani 1 1 d . . . . .
C2 C 0.65561(19) 0.39798(9) 0.85988(10) 0.0762(8) Uani 1 1 d . . . . .
H2 H 0.694499 0.415000 0.850397 0.091 Uiso 1 1 calc R U . . .
C47 C 0.15269(18) 0.66819(9) 0.86977(8) 0.0741(8) Uani 1 1 d . . . . .
H47A H 0.203424 0.677315 0.860917 0.089 Uiso 1 1 calc R U . . .
H47B H 0.143817 0.638942 0.861953 0.089 Uiso 1 1 calc R U . . .
C44 C 0.01703(19) 0.68499(9) 0.91188(9) 0.0732(8) Uani 1 1 d . . . . .
H44A H -0.025456 0.703889 0.918127 0.088 Uiso 1 1 calc R U . . .
H44B H 0.010333 0.658338 0.925716 0.088 Uiso 1 1 calc R U . . .
C91 C 0.26002(19) 0.67236(9) 0.58762(9) 0.0738(8) Uani 1 1 d . . . . .
C86 C 0.35816(19) 0.74851(9) 0.41547(10) 0.0754(8) Uani 1 1 d . . . . .
H86 H 0.330479 0.728749 0.395009 0.090 Uiso 1 1 calc R U . . .
C138 C 0.11804(18) 0.08945(9) 0.43210(10) 0.0756(8) Uani 1 1 d . . . . .
H138 H 0.133696 0.084675 0.462946 0.091 Uiso 1 1 calc R U . . .
C61 C 0.2277(2) 0.43274(9) 0.42759(10) 0.0760(8) Uani 1 1 d . . . . .
C18 C 0.87556(19) 0.50053(9) 0.88437(10) 0.0758(8) Uani 1 1 d . . . . .
H18 H 0.848296 0.480444 0.864200 0.091 Uiso 1 1 calc R U . . .
C97 C 0.41636(17) 0.60663(9) 0.49102(10) 0.0735(8) Uani 1 1 d . . . . .
H97A H 0.413567 0.607115 0.522419 0.088 Uiso 1 1 calc R U . . .
H97B H 0.433995 0.634028 0.483238 0.088 Uiso 1 1 calc R U . . .
C73 C 0.08703(18) 0.35444(9) 0.51429(10) 0.0755(8) Uani 1 1 d . . . . .
H73A H 0.088798 0.360198 0.483314 0.091 Uiso 1 1 calc R U . . .
H73B H 0.071854 0.380011 0.527495 0.091 Uiso 1 1 calc R U . . .
C23 C 0.84396(19) 0.34281(9) 0.88807(9) 0.0755(8) Uani 1 1 d . . . . .
H23A H 0.867364 0.367940 0.878037 0.091 Uiso 1 1 calc R U . . .
H23B H 0.789796 0.337341 0.867751 0.091 Uiso 1 1 calc R U . . .
C115 C 0.7051(7) 0.4567(4) 0.7394(7) 0.071(2) Uani 0.363(13) 1 d DG U P A 1
C120 C 0.6821(6) 0.4208(4) 0.7139(6) 0.086(2) Uani 0.363(13) 1 d G U P A 1
H120 H 0.625252 0.414324 0.703271 0.104 Uiso 0.363(13) 1 calc R U P A 1
C119 C 0.7439(8) 0.3947(4) 0.7044(4) 0.094(3) Uani 0.363(13) 1 d G U P A 1
H119 H 0.728458 0.370659 0.687385 0.113 Uiso 0.363(13) 1 calc R U P A 1
C118 C 0.8288(7) 0.4044(4) 0.7203(4) 0.096(3) Uani 0.363(13) 1 d G U P A 1
H118 H 0.870177 0.386865 0.713962 0.115 Uiso 0.363(13) 1 calc R U P A 1
C117 C 0.8519(6) 0.4402(4) 0.7458(4) 0.092(2) Uani 0.363(13) 1 d G U P A 1
H117 H 0.908690 0.446736 0.756424 0.110 Uiso 0.363(13) 1 calc R U P A 1
C116 C 0.7900(8) 0.4664(4) 0.7553(5) 0.081(2) Uani 0.363(13) 1 d G U P A 1
H116 H 0.805484 0.490402 0.772310 0.098 Uiso 0.363(13) 1 calc R U P A 1
C121 C 0.67866(18) 0.56972(10) 0.86001(9) 0.0778(8) Uani 1 1 d . . . . .
H12C H 0.683078 0.598357 0.850536 0.093 Uiso 1 1 calc R U . . .
H12D H 0.725562 0.554127 0.853461 0.093 Uiso 1 1 calc R U . . .
C122 C 0.68341(19) 0.56852(10) 0.91045(9) 0.0801(9) Uani 1 1 d . . . . .
H12E H 0.735309 0.554755 0.925534 0.096 Uiso 1 1 calc R U . . .
H12F H 0.685022 0.596852 0.921801 0.096 Uiso 1 1 calc R U . . .
C134 C 0.1441(2) 0.12048(9) 0.36598(10) 0.0792(8) Uani 1 1 d . . . . .
H134 H 0.177298 0.136453 0.351310 0.095 Uiso 1 1 calc R U . . .
C127 C 0.52009(18) 0.53929(10) 0.66160(9) 0.0780(8) Uani 1 1 d . . . . .
H12G H 0.566451 0.519756 0.663926 0.094 Uiso 1 1 calc R U . . .
H12H H 0.540341 0.562942 0.680893 0.094 Uiso 1 1 calc R U . . .
C12 C 0.8133(2) 0.45923(10) 1.08655(9) 0.0798(8) Uani 1 1 d . . . . .
H12 H 0.854062 0.475947 1.078366 0.096 Uiso 1 1 calc R U . . .
C53 C 0.00102(19) 0.70617(10) 0.67107(9) 0.0779(8) Uani 1 1 d . . . . .
H53A H 0.018536 0.682217 0.690375 0.094 Uiso 1 1 calc R U . . .
H53B H 0.050572 0.723094 0.671302 0.094 Uiso 1 1 calc R U . . .
C48 C 0.1641(2) 0.67357(9) 0.92050(9) 0.0799(9) Uani 1 1 d . . . . .
H48A H 0.159866 0.646529 0.934092 0.096 Uiso 1 1 calc R U . . .
H48B H 0.220008 0.684612 0.933124 0.096 Uiso 1 1 calc R U . . .
C52 C -0.1156(2) 0.75346(10) 0.60964(9) 0.0832(9) Uani 1 1 d . . . . .
H52A H -0.170506 0.765590 0.596757 0.100 Uiso 1 1 calc R U . . .
H52B H -0.076283 0.763444 0.592444 0.100 Uiso 1 1 calc R U . . .
C76 C 0.12184(19) 0.26893(9) 0.51491(11) 0.0791(8) Uani 1 1 d . . . . .
H76A H 0.095611 0.263158 0.483631 0.095 Uiso 1 1 calc R U . . .
H76B H 0.146355 0.243131 0.528608 0.095 Uiso 1 1 calc R U . . .
C49 C -0.13888(18) 0.70498(10) 0.68499(10) 0.0811(9) Uani 1 1 d . . . . .
H49A H -0.180949 0.720353 0.696390 0.097 Uiso 1 1 calc R U . . .
H49B H -0.124883 0.679899 0.702934 0.097 Uiso 1 1 calc R U . . .
C80 C 0.1410(2) 0.64171(10) 0.39386(10) 0.0809(8) Uani 1 1 d . . . . .
H80 H 0.174794 0.661431 0.384102 0.097 Uiso 1 1 calc R U . . .
C123 C 0.6099(2) 0.50520(9) 0.90090(9) 0.0774(8) Uani 1 1 d . . . . .
H12I H 0.565392 0.488878 0.909009 0.093 Uiso 1 1 calc R U . . .
H12J H 0.663177 0.491155 0.912801 0.093 Uiso 1 1 calc R U . . .
C56 C 0.3645(2) 0.36854(10) 0.61644(10) 0.0814(9) Uani 1 1 d . . . . .
H56 H 0.331584 0.384613 0.631208 0.098 Uiso 1 1 calc R U . . .
C100 C 0.37548(19) 0.52268(9) 0.47205(11) 0.0771(8) Uani 1 1 d . . . . .
H10C H 0.400084 0.510844 0.501371 0.093 Uiso 1 1 calc R U . . .
H10D H 0.349214 0.500167 0.452545 0.093 Uiso 1 1 calc R U . . .
C152 C 0.48382(18) 0.06987(9) 0.47053(11) 0.0783(8) Uani 1 1 d . . . . .
H15I H 0.529292 0.080556 0.457960 0.094 Uiso 1 1 calc R U . . .
H15J H 0.507602 0.061801 0.501467 0.094 Uiso 1 1 calc R U . . .
C154 C 0.4100(2) 0.04655(10) 0.39862(9) 0.0814(9) Uani 1 1 d . . . . .
H15K H 0.385167 0.022511 0.381204 0.098 Uiso 1 1 calc R U . . .
H15L H 0.454494 0.057223 0.385285 0.098 Uiso 1 1 calc R U . . .
C60 C 0.38886(19) 0.33732(9) 0.55069(11) 0.0767(8) Uani 1 1 d . . . . .
H60 H 0.372608 0.331948 0.519970 0.092 Uiso 1 1 calc R U . . .
C150 C 0.2199(2) 0.16292(10) 0.57564(11) 0.0855(9) Uani 1 1 d . U . . .
H150 H 0.184964 0.142749 0.559090 0.103 Uiso 1 1 calc R U . . .
C22 C 0.8668(2) 0.27411(9) 0.94982(12) 0.0874(9) Uani 1 1 d . . . . .
H22A H 0.887946 0.264353 0.980412 0.105 Uiso 1 1 calc R U . . .
H22B H 0.839936 0.250728 0.931945 0.105 Uiso 1 1 calc R U . . .
C32 C 0.1267(2) 0.61751(10) 0.76436(10) 0.0855(9) Uani 1 1 d . . . . .
H32 H 0.178452 0.631117 0.768405 0.103 Uiso 1 1 calc R U . . .
C6 C 0.61652(19) 0.35545(10) 0.91520(11) 0.0817(9) Uani 1 1 d . . . . .
H6 H 0.628113 0.343826 0.943882 0.098 Uiso 1 1 calc R U . . .
C14 C 0.9157(2) 0.52758(9) 0.95843(11) 0.0831(9) Uani 1 1 d . . . . .
H14 H 0.916124 0.525944 0.988899 0.100 Uiso 1 1 calc R U . . .
C9 C 0.6913(2) 0.41110(11) 1.11222(10) 0.0826(9) Uani 1 1 d . . . . .
H9 H 0.649684 0.395084 1.120549 0.099 Uiso 1 1 calc R U . . .
B3 B 0.83230(19) 0.45907(9) 0.94733(10) 0.0595(7) Uani 1 1 d . . . . .
C108 C 0.4044(2) 0.43350(10) 0.74270(10) 0.0867(9) Uani 1 1 d . . . . .
H108 H 0.444793 0.419439 0.731184 0.104 Uiso 1 1 calc R U . . .
C36 C -0.0173(2) 0.61658(10) 0.76779(10) 0.0854(9) Uani 1 1 d . . . . .
H36 H -0.064359 0.629701 0.773987 0.102 Uiso 1 1 calc R U . . .
C30 C -0.0684(2) 0.82214(10) 0.75650(10) 0.0866(9) Uani 1 1 d . . . . .
H30 H -0.025267 0.831654 0.743675 0.104 Uiso 1 1 calc R U . . .
C98 C 0.48104(19) 0.57399(10) 0.48419(11) 0.0857(9) Uani 1 1 d . . . . .
H98A H 0.524520 0.587505 0.472163 0.103 Uiso 1 1 calc R U . . .
H98B H 0.507825 0.561884 0.513055 0.103 Uiso 1 1 calc R U . . .
C132 C 0.3951(2) 0.49777(11) 0.59733(9) 0.0833(9) Uani 1 1 d . . . . .
H13C H 0.430953 0.484236 0.580182 0.100 Uiso 1 1 calc R U . . .
H13D H 0.337187 0.489665 0.584416 0.100 Uiso 1 1 calc R U . . .
C84 C 0.1163(2) 0.59338(10) 0.44826(12) 0.0865(9) Uani 1 1 d . . . . .
H84 H 0.132972 0.580713 0.476307 0.104 Uiso 1 1 calc R U . . .
C62 C 0.2764(2) 0.40792(11) 0.40649(10) 0.0877(10) Uani 1 1 d . . . . .
H62 H 0.303688 0.384881 0.421789 0.105 Uiso 1 1 calc R U . . .
C74 C 0.02040(19) 0.32079(9) 0.51549(12) 0.0846(9) Uani 1 1 d . . . . .
H74A H -0.020713 0.331704 0.531070 0.102 Uiso 1 1 calc R U . . .
H74B H -0.009070 0.314121 0.484923 0.102 Uiso 1 1 calc R U . . .
C90 C 0.3994(2) 0.77392(9) 0.48988(11) 0.0880(10) Uani 1 1 d . . . . .
H90 H 0.400111 0.771782 0.520353 0.106 Uiso 1 1 calc R U . . .
C125 C 0.5283(2) 0.57403(11) 0.84840(10) 0.0891(10) Uani 1 1 d . . . . .
H12K H 0.474195 0.563889 0.831390 0.107 Uiso 1 1 calc R U . . .
H12L H 0.532108 0.603556 0.842154 0.107 Uiso 1 1 calc R U . . .
C96 C 0.2058(2) 0.64552(11) 0.60214(11) 0.0873(9) Uani 1 1 d . . . . .
H96 H 0.178298 0.624967 0.582701 0.105 Uiso 1 1 calc R U . . .
C109 C 0.6154(3) 0.59968(12) 0.76415(13) 0.0698(10) Uani 0.777(4) 1 d D U P B 1
C20 C 0.97866(19) 0.32169(10) 0.96149(11) 0.0868(9) Uani 1 1 d . . . . .
H20A H 1.024929 0.332914 0.949938 0.104 Uiso 1 1 calc R U . . .
H20B H 1.002017 0.310270 0.991157 0.104 Uiso 1 1 calc R U . . .
B5 B 0.1354(2) 0.74503(10) 0.75883(10) 0.0616(7) Uani 1 1 d . . . . .
B17 B 0.3180(2) 0.70499(10) 0.47834(11) 0.0626(8) Uani 1 1 d . . . . .
B2 B 0.7822(2) 0.42748(9) 1.00723(10) 0.0619(7) Uani 1 1 d . . . . .
C137 C 0.0431(2) 0.07316(11) 0.40815(12) 0.0910(10) Uani 1 1 d . . . . .
H137 H 0.009584 0.057130 0.422556 0.109 Uiso 1 1 calc R U . . .
C129 C 0.3787(2) 0.54886(10) 0.67129(10) 0.0865(9) Uani 1 1 d . . . . .
H12M H 0.396455 0.573165 0.690014 0.104 Uiso 1 1 calc R U . . .
H12N H 0.331515 0.536115 0.680735 0.104 Uiso 1 1 calc R U . . .
C68 C 0.1579(2) 0.48042(11) 0.61656(12) 0.0891(10) Uani 1 1 d . . . . .
H68 H 0.190322 0.459164 0.632641 0.107 Uiso 1 1 calc R U . . .
B4 B -0.01873(19) 0.74605(10) 0.74410(10) 0.0592(7) Uani 1 1 d . . . . .
C38 C 0.29758(19) 0.74822(12) 0.77540(10) 0.0900(10) Uani 1 1 d . . . . .
H38 H 0.298074 0.723399 0.791234 0.108 Uiso 1 1 calc R U . . .
B9 B 0.6363(2) 0.48911(11) 0.74766(10) 0.0653(8) Uani 1 1 d D U . . .
B7 B 0.4838(2) 0.50291(10) 0.73282(10) 0.0614(7) Uani 1 1 d . . . . .
C101 C 0.4038(2) 0.56021(11) 0.41033(10) 0.0906(10) Uani 1 1 d . . . . .
H10E H 0.376573 0.538747 0.389606 0.109 Uiso 1 1 calc R U . . .
H10F H 0.447692 0.572814 0.397899 0.109 Uiso 1 1 calc R U . . .
B10 B 0.2835(2) 0.17481(10) 0.50691(11) 0.0666(8) Uani 1 1 d . U . . .
B14 B 0.2455(2) 0.37761(9) 0.54261(10) 0.0610(7) Uani 1 1 d . . . . .
C26 C -0.1469(2) 0.76718(11) 0.77827(10) 0.0897(10) Uani 1 1 d . . . . .
H26 H -0.157856 0.738899 0.780685 0.108 Uiso 1 1 calc R U . . .
B16 B 0.2607(2) 0.63378(10) 0.46684(10) 0.0626(8) Uani 1 1 d . . . . .
B6 B 0.06392(19) 0.68751(10) 0.78748(10) 0.0598(7) Uani 1 1 d . . . . .
C78 C 0.0989(2) 0.29373(11) 0.58402(10) 0.0948(11) Uani 1 1 d . . . . .
H78A H 0.126323 0.269083 0.599111 0.114 Uiso 1 1 calc R U . . .
H78B H 0.056818 0.302833 0.599902 0.114 Uiso 1 1 calc R U . . .
B11 B 0.2613(2) 0.12920(9) 0.44035(10) 0.0600(7) Uani 1 1 d . . . . .
C92 C 0.2994(2) 0.70324(11) 0.61753(10) 0.0932(10) Uani 1 1 d . . . . .
H92 H 0.335745 0.722141 0.608597 0.112 Uiso 1 1 calc R U . . .
B12 B 0.3228(2) 0.19944(10) 0.44074(11) 0.0647(8) Uani 1 1 d . U . . .
B1 B 0.7666(2) 0.38898(9) 0.93625(10) 0.0601(7) Uani 1 1 d . . . . .
C87 C 0.3979(2) 0.78164(11) 0.39984(13) 0.0945(10) Uani 1 1 d . . . . .
H87 H 0.396702 0.784300 0.369351 0.113 Uiso 1 1 calc R U . . .
C17 C 0.9160(2) 0.53336(11) 0.86855(13) 0.0966(11) Uani 1 1 d . . . . .
H17 H 0.915945 0.535367 0.838149 0.116 Uiso 1 1 calc R U . . .
C3 C 0.5780(2) 0.39088(12) 0.83092(12) 0.0966(11) Uani 1 1 d . . . . .
H3 H 0.564797 0.403429 0.802706 0.116 Uiso 1 1 calc R U . . .
C59 C 0.4651(2) 0.32198(11) 0.57474(14) 0.0958(10) Uani 1 1 d . . . . .
H59 H 0.498973 0.306397 0.560105 0.115 Uiso 1 1 calc R U . . .
C42 C 0.2234(2) 0.80364(11) 0.73322(10) 0.0922(10) Uani 1 1 d . . . . .
H42 H 0.173221 0.817129 0.720071 0.111 Uiso 1 1 calc R U . . .
B15 B 0.1857(2) 0.44781(10) 0.54435(11) 0.0664(8) Uani 1 1 d . . . . .
C146 C 0.3270(2) 0.21459(11) 0.58097(11) 0.0978(10) Uani 1 1 d . U . . .
H146 H 0.364930 0.229469 0.568393 0.117 Uiso 1 1 calc R U . . .
B13 B 0.2200(2) 0.42377(10) 0.47658(11) 0.0682(8) Uani 1 1 d . . . . .
C126 C 0.5349(2) 0.56748(12) 0.89909(10) 0.0988(11) Uani 1 1 d . . . . .
H12O H 0.532017 0.594366 0.913263 0.119 Uiso 1 1 calc R U . . .
H12P H 0.487100 0.550992 0.903089 0.119 Uiso 1 1 calc R U . . .
C10 C 0.7384(2) 0.43853(13) 1.14214(11) 0.0985(11) Uani 1 1 d . . . . .
H10 H 0.729086 0.440923 1.170990 0.118 Uiso 1 1 calc R U . . .
C66 C 0.1870(2) 0.46682(11) 0.40347(11) 0.0996(11) Uani 1 1 d . . . . .
H66 H 0.152936 0.484013 0.416335 0.120 Uiso 1 1 calc R U . . .
C50 C -0.1750(2) 0.69306(11) 0.63536(11) 0.0981(11) Uani 1 1 d . . . . .
H50A H -0.179751 0.662938 0.632829 0.118 Uiso 1 1 calc R U . . .
H50B H -0.231237 0.704757 0.625461 0.118 Uiso 1 1 calc R U . . .
B18 B 0.2754(2) 0.67000(10) 0.53911(11) 0.0664(8) Uani 1 1 d . . . . .
C135 C 0.0678(2) 0.10462(12) 0.34165(12) 0.0984(11) Uani 1 1 d . . . . .
H135 H 0.050284 0.110157 0.311013 0.118 Uiso 1 1 calc R U . . .
C104 C 0.3471(2) 0.49605(12) 0.76376(10) 0.0928(10) Uani 1 1 d . . . . .
H104 H 0.348546 0.524877 0.767318 0.111 Uiso 1 1 calc R U . . .
C130 C 0.3508(2) 0.56236(12) 0.62124(11) 0.0991(11) Uani 1 1 d . . . . .
H13E H 0.292235 0.554559 0.609569 0.119 Uiso 1 1 calc R U . . .
H13F H 0.354879 0.592460 0.619209 0.119 Uiso 1 1 calc R U . . .
C136 C 0.0181(2) 0.08071(12) 0.36277(13) 0.1031(11) Uani 1 1 d . . . . .
H136 H -0.032501 0.069680 0.346297 0.124 Uiso 1 1 calc R U . . .
C11 C 0.7990(2) 0.46242(12) 1.12984(11) 0.0981(11) Uani 1 1 d . . . . .
H11 H 0.830838 0.480904 1.150411 0.118 Uiso 1 1 calc R U . . .
C54 C -0.0369(2) 0.69137(12) 0.62318(10) 0.0997(11) Uani 1 1 d . . . . .
H54A H -0.000700 0.700039 0.603630 0.120 Uiso 1 1 calc R U . . .
H54B H -0.039535 0.661130 0.622734 0.120 Uiso 1 1 calc R U . . .
B8 B 0.5883(2) 0.55348(10) 0.77700(10) 0.0684(8) Uani 1 1 d D U . . .
C144 C 0.4017(2) 0.26860(10) 0.44156(13) 0.1025(11) Uani 1 1 d . U . . .
H144 H 0.397583 0.271875 0.471266 0.123 Uiso 1 1 calc R U . . .
C140 C 0.3756(3) 0.22957(11) 0.37453(13) 0.1036(11) Uani 1 1 d . U . . .
H140 H 0.352078 0.206596 0.357595 0.124 Uiso 1 1 calc R U . . .
C81 C 0.0620(2) 0.63216(13) 0.36662(13) 0.1038(12) Uani 1 1 d . . . . .
H81 H 0.042998 0.646037 0.339421 0.125 Uiso 1 1 calc R U . . .
C5 C 0.5395(2) 0.34746(13) 0.88611(15) 0.1040(12) Uani 1 1 d . . . . .
H5 H 0.500599 0.330050 0.895033 0.125 Uiso 1 1 calc R U . . .
C24 C 0.9034(2) 0.30626(11) 0.88728(11) 0.1030(12) Uani 1 1 d . . . . .
H24A H 0.873220 0.284645 0.867788 0.124 Uiso 1 1 calc R U . . .
H24B H 0.949848 0.315531 0.874654 0.124 Uiso 1 1 calc R U . . .
C16 C 0.9559(3) 0.56276(12) 0.89835(15) 0.1114(13) Uani 1 1 d . . . . .
H16 H 0.983739 0.584761 0.888073 0.134 Uiso 1 1 calc R U . . .
C72 C 0.0994(2) 0.51466(10) 0.54770(14) 0.1000(11) Uani 1 1 d . . . . .
H72 H 0.092623 0.517266 0.516729 0.120 Uiso 1 1 calc R U . . .
C29 C -0.1179(3) 0.85106(12) 0.77258(13) 0.1122(14) Uani 1 1 d . . . . .
H29 H -0.107148 0.879427 0.770697 0.135 Uiso 1 1 calc R U . . .
C128 C 0.4911(2) 0.55417(12) 0.61279(10) 0.0978(11) Uani 1 1 d . . . . .
H12Q H 0.497208 0.584225 0.611680 0.117 Uiso 1 1 calc R U . . .
H12R H 0.526636 0.541722 0.594794 0.117 Uiso 1 1 calc R U . . .
C4 C 0.5206(2) 0.36522(14) 0.84408(15) 0.1132(14) Uani 1 1 d . . . . .
H4 H 0.468782 0.359850 0.824524 0.136 Uiso 1 1 calc R U . . .
C88 C 0.4390(2) 0.81040(11) 0.43018(16) 0.1064(12) Uani 1 1 d . . . . .
H88 H 0.467011 0.832528 0.420245 0.128 Uiso 1 1 calc R U . . .
C35 C -0.0250(3) 0.57561(12) 0.75205(12) 0.1071(12) Uani 1 1 d . . . . .
H35 H -0.076334 0.561649 0.748060 0.129 Uiso 1 1 calc R U . . .
C28 C -0.1822(3) 0.83803(14) 0.79111(13) 0.1173(15) Uani 1 1 d . . . . .
H28 H -0.215784 0.857389 0.801561 0.141 Uiso 1 1 calc R U . . .
C83 C 0.0387(2) 0.58279(12) 0.42080(15) 0.1052(12) Uani 1 1 d . . . . .
H83 H 0.004957 0.562717 0.430020 0.126 Uiso 1 1 calc R U . . .
C63 C 0.2862(3) 0.41609(14) 0.36335(12) 0.1105(13) Uani 1 1 d . . . . .
H63 H 0.319775 0.398871 0.350199 0.133 Uiso 1 1 calc R U . . .
C58 C 0.4912(2) 0.32940(12) 0.61957(15) 0.1061(12) Uani 1 1 d . . . . .
H58 H 0.542188 0.318546 0.635786 0.127 Uiso 1 1 calc R U . . .
C82 C 0.0122(2) 0.60217(14) 0.38001(16) 0.1118(13) Uani 1 1 d . . . . .
H82 H -0.039452 0.595068 0.361298 0.134 Uiso 1 1 calc R U . . .
C33 C 0.1197(3) 0.57648(12) 0.74820(12) 0.1104(13) Uani 1 1 d . . . . .
H33 H 0.166148 0.563250 0.741407 0.132 Uiso 1 1 calc R U . . .
C57 C 0.4413(2) 0.35321(12) 0.64075(13) 0.1033(12) Uani 1 1 d . . . . .
H57 H 0.459066 0.359011 0.671313 0.124 Uiso 1 1 calc R U . . .
C106 C 0.2816(3) 0.43077(17) 0.77276(13) 0.1236(17) Uani 1 1 d . . . . .
H106 H 0.239412 0.415550 0.781552 0.148 Uiso 1 1 calc R U . . .
C15 C 0.9557(3) 0.56033(11) 0.94305(15) 0.1109(13) Uani 1 1 d . . . . .
H15 H 0.982414 0.580762 0.962925 0.133 Uiso 1 1 calc R U . . .
C89 C 0.4396(2) 0.80707(11) 0.47508(15) 0.1117(13) Uani 1 1 d . . . . .
H89 H 0.466905 0.827066 0.495346 0.134 Uiso 1 1 calc R U . . .
C149 C 0.2144(3) 0.17084(13) 0.61939(14) 0.1140(13) Uani 1 1 d . U . . .
H149 H 0.176711 0.156053 0.632262 0.137 Uiso 1 1 calc R U . . .
C34 C 0.0444(4) 0.55598(13) 0.74246(14) 0.1216(15) Uani 1 1 d . . . . .
H34 H 0.039837 0.528617 0.732032 0.146 Uiso 1 1 calc R U . . .
C95 C 0.1912(3) 0.64837(13) 0.64502(13) 0.1082(12) Uani 1 1 d . . . . .
H95 H 0.154622 0.629748 0.654183 0.130 Uiso 1 1 calc R U . . .
C107 C 0.3422(3) 0.41068(14) 0.75606(13) 0.1144(14) Uani 1 1 d . . . . .
H107 H 0.341465 0.381749 0.753695 0.137 Uiso 1 1 calc R U . . .
C93 C 0.2844(3) 0.70591(14) 0.66055(12) 0.1110(13) Uani 1 1 d . . . . .
H93 H 0.311226 0.726398 0.680333 0.133 Uiso 1 1 calc R U . . .
C94 C 0.2307(3) 0.67859(15) 0.67375(13) 0.1196(14) Uani 1 1 d . . . . .
H94 H 0.220892 0.680528 0.702526 0.143 Uiso 1 1 calc R U . . .
C27 C -0.1968(3) 0.79640(14) 0.79420(12) 0.1122(14) Uani 1 1 d . . . . .
H27 H -0.240310 0.787356 0.807012 0.135 Uiso 1 1 calc R U . . .
C105 C 0.2834(3) 0.47334(16) 0.77648(12) 0.1200(15) Uani 1 1 d . . . . .
H105 H 0.242001 0.487111 0.787511 0.144 Uiso 1 1 calc R U . . .
C114 C 0.6973(3) 0.60961(14) 0.76066(13) 0.0843(12) Uani 0.777(4) 1 d . U P B 1
H114 H 0.739161 0.589295 0.767151 0.101 Uiso 0.777(4) 1 calc R U P B 1
C41 C 0.3000(3) 0.82146(14) 0.73008(13) 0.1200(15) Uani 1 1 d . . . . .
H41 H 0.300240 0.846375 0.714496 0.144 Uiso 1 1 calc R U . . .
C40 C 0.3746(3) 0.80260(17) 0.74973(14) 0.1285(17) Uani 1 1 d . . . . .
H40 H 0.425503 0.814700 0.747563 0.154 Uiso 1 1 calc R U . . .
C69 C 0.1208(3) 0.50976(13) 0.63956(16) 0.1211(14) Uani 1 1 d . . . . .
H69 H 0.129226 0.508470 0.670712 0.145 Uiso 1 1 calc R U . . .
C39 C 0.3745(2) 0.76600(16) 0.77253(13) 0.1194(15) Uani 1 1 d . . . . .
H39 H 0.425123 0.753044 0.786027 0.143 Uiso 1 1 calc R U . . .
C110 C 0.5553(3) 0.63073(13) 0.75316(15) 0.0899(12) Uani 0.777(4) 1 d . U P B 1
H110 H 0.499752 0.624974 0.754328 0.108 Uiso 0.777(4) 1 calc R U P B 1
C64 C 0.2461(3) 0.44962(18) 0.34035(14) 0.1324(19) Uani 1 1 d . . . . .
H64 H 0.251846 0.455014 0.311267 0.159 Uiso 1 1 calc R U . . .
C65 C 0.1974(3) 0.47533(15) 0.35977(14) 0.1261(17) Uani 1 1 d . . . . .
H65 H 0.171155 0.498426 0.344126 0.151 Uiso 1 1 calc R U . . .
C148 C 0.2653(4) 0.20075(16) 0.64334(15) 0.1371(17) Uani 1 1 d . U . . .
H148 H 0.261895 0.206247 0.672790 0.165 Uiso 1 1 calc R U . . .
C70 C 0.0724(3) 0.54019(15) 0.6160(2) 0.1408(19) Uani 1 1 d . . . . .
H70 H 0.046136 0.559299 0.631264 0.169 Uiso 1 1 calc R U . . .
C71 C 0.0610(3) 0.54357(13) 0.5709(2) 0.1333(17) Uani 1 1 d . . . . .
H71 H 0.027966 0.564946 0.555461 0.160 Uiso 1 1 calc R U . . .
C147 C 0.3214(3) 0.22292(15) 0.62503(14) 0.1345(16) Uani 1 1 d . U . . .
H147 H 0.355360 0.243298 0.641832 0.161 Uiso 1 1 calc R U . . .
C143 C 0.4431(3) 0.29917(13) 0.42238(18) 0.1359(16) Uani 1 1 d . U . . .
H143 H 0.464918 0.322828 0.438566 0.163 Uiso 1 1 calc R U . . .
C112 C 0.6573(4) 0.67955(18) 0.73813(19) 0.1200(17) Uani 0.777(4) 1 d . U P B 1
H112 H 0.671279 0.706176 0.730163 0.144 Uiso 0.777(4) 1 calc R U P B 1
C111 C 0.5757(4) 0.67052(16) 0.74035(19) 0.1120(15) Uani 0.777(4) 1 d . U P B 1
H111 H 0.534085 0.690922 0.733312 0.134 Uiso 0.777(4) 1 calc R U P B 1
C142 C 0.4509(3) 0.29348(16) 0.3790(2) 0.1530(19) Uani 1 1 d . U . . .
H142 H 0.478450 0.313533 0.365601 0.184 Uiso 1 1 calc R U . . .
C141 C 0.4191(3) 0.25914(14) 0.35542(18) 0.1436(17) Uani 1 1 d . U . . .
H141 H 0.426314 0.255305 0.326338 0.172 Uiso 1 1 calc R U . . .
C113 C 0.7176(4) 0.64917(16) 0.74771(15) 0.1084(15) Uani 0.777(4) 1 d . U P B 1
H113 H 0.772582 0.654974 0.745548 0.130 Uiso 0.777(4) 1 calc R U P B 1
C1A C 0.5698(8) 0.6058(2) 0.7648(4) 0.078(3) Uani 0.223(4) 1 d DG U P B 2
C1B C 0.6426(7) 0.6258(3) 0.7592(4) 0.096(2) Uani 0.223(4) 1 d G U P B 2
H1B H 0.692045 0.610626 0.761149 0.115 Uiso 0.223(4) 1 calc R U P B 2
C1C C 0.6414(7) 0.6684(4) 0.7508(5) 0.109(3) Uani 0.223(4) 1 d G U P B 2
H1C H 0.690048 0.681805 0.747121 0.130 Uiso 0.223(4) 1 calc R U P B 2
C1D C 0.5674(9) 0.6910(2) 0.7480(5) 0.109(3) Uani 0.223(4) 1 d G U P B 2
H1D H 0.566608 0.719577 0.742379 0.131 Uiso 0.223(4) 1 calc R U P B 2
C1E C 0.4946(7) 0.6710(3) 0.7536(4) 0.102(3) Uani 0.223(4) 1 d G U P B 2
H1E H 0.445164 0.686171 0.751664 0.123 Uiso 0.223(4) 1 calc R U P B 2
C1F C 0.4958(7) 0.6284(3) 0.7620(4) 0.090(3) Uani 0.223(4) 1 d G U P B 2
H1F H 0.447160 0.614992 0.765692 0.108 Uiso 0.223(4) 1 calc R U P B 2
C1G C 0.7170(4) 0.4643(3) 0.7408(4) 0.0714(16) Uani 0.637(13) 1 d DG U P A 2
C1L C 0.7073(4) 0.4275(2) 0.7160(3) 0.0818(16) Uani 0.637(13) 1 d G U P A 2
H1L H 0.653513 0.417113 0.703923 0.098 Uiso 0.637(13) 1 calc R U P A 2
C1K C 0.7780(5) 0.4063(2) 0.7093(2) 0.0955(18) Uani 0.637(13) 1 d G U P A 2
H1K H 0.771500 0.381733 0.692748 0.115 Uiso 0.637(13) 1 calc R U P A 2
C1J C 0.8584(4) 0.4219(3) 0.7274(2) 0.099(2) Uani 0.637(13) 1 d G U P A 2
H1J H 0.905654 0.407740 0.722944 0.119 Uiso 0.637(13) 1 calc R U P A 2
C1I C 0.8680(3) 0.4587(3) 0.7522(2) 0.0934(19) Uani 0.637(13) 1 d G U P A 2
H1I H 0.921823 0.469127 0.764315 0.112 Uiso 0.637(13) 1 calc R U P A 2
C1H C 0.7974(4) 0.4799(2) 0.7589(3) 0.0837(16) Uani 0.637(13) 1 d G U P A 2
H1H H 0.803837 0.504507 0.775490 0.100 Uiso 0.637(13) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O6 B4 1.416(3) . ?
O6 B6 1.422(3) . ?
O8 B7 1.415(3) . ?
O8 B8 1.423(4) . ?
O1 B2 1.350(3) . ?
O1 B1 1.450(3) . ?
O3 B3 1.350(3) . ?
O3 B1 1.471(3) . ?
O10 B10 1.346(4) . ?
O10 B11 1.462(3) . ?
O4 B5 1.357(4) . ?
O4 B6 1.448(3) . ?
O11 B11 1.458(3) . ?
O11 B12 1.347(4) . ?
O5 B5 1.361(4) . ?
O5 B4 1.449(3) . ?
O16 B14 1.454(3) . ?
O16 B15 1.347(4) . ?
O9 B9 1.360(4) . ?
O9 B7 1.456(4) . ?
O15 B17 1.348(3) . ?
O15 B16 1.460(3) . ?
O18 B14 1.453(3) . ?
O18 B13 1.351(4) . ?
O2 B3 1.378(3) . ?
O2 B2 1.379(4) . ?
O13 B16 1.456(3) . ?
O13 B18 1.344(4) . ?
O7 B9 1.357(4) . ?
O7 B8 1.443(4) . ?
O17 B15 1.377(4) . ?
O17 B13 1.381(4) . ?
O12 B10 1.379(4) . ?
O12 B12 1.373(4) . ?
O14 B17 1.374(4) . ?
O14 B18 1.388(4) . ?
N11 C155 1.498(3) . ?
N11 C151 1.496(3) . ?
N11 C153 1.497(3) . ?
N11 B11 1.686(4) . ?
N1 C21 1.498(3) . ?
N1 C19 1.497(3) . ?
N1 C23 1.496(3) . ?
N1 B1 1.676(4) . ?
N9 C124 1.477(3) . ?
N9 C121 1.494(3) . ?
N9 C125 1.477(3) . ?
N9 B8 1.729(4) . ?
N15 C77 1.494(3) . ?
N15 C75 1.498(3) . ?
N15 C73 1.496(3) . ?
N15 B14 1.681(4) . ?
N5 C45 1.487(3) . ?
N5 C43 1.486(3) . ?
N5 C47 1.493(3) . ?
N5 B6 1.728(3) . ?
N13 C99 1.501(3) . ?
N13 C102 1.496(3) . ?
N13 C97 1.499(3) . ?
N13 B16 1.672(4) . ?
N7 C131 1.487(3) . ?
N7 C127 1.491(3) . ?
N7 C129 1.482(3) . ?
N7 B7 1.741(3) . ?
N3 C51 1.490(3) . ?
N3 C53 1.492(3) . ?
N3 C49 1.491(3) . ?
N3 B4 1.739(4) . ?
N6 C46 1.463(3) . ?
N6 C44 1.458(3) . ?
N6 C48 1.463(3) . ?
N12 C156 1.457(3) . ?
N12 C152 1.455(3) . ?
N12 C154 1.465(3) . ?
N10 C122 1.452(3) . ?
N10 C123 1.464(3) . ?
N10 C126 1.443(4) . ?
N16 C76 1.460(4) . ?
N16 C74 1.449(4) . ?
N16 C78 1.459(4) . ?
N14 C100 1.455(4) . ?
N14 C98 1.454(4) . ?
N14 C101 1.464(4) . ?
N2 C22 1.456(4) . ?
N2 C20 1.453(4) . ?
N2 C24 1.462(4) . ?
N4 C52 1.454(4) . ?
N4 C50 1.463(4) . ?
N4 C54 1.460(4) . ?
N8 C132 1.458(4) . ?
N8 C130 1.461(4) . ?
N8 C128 1.460(4) . ?
C7 C8 1.392(4) . ?
C7 C12 1.393(4) . ?
C7 B2 1.554(4) . ?
C155 H15A 0.9700 . ?
C155 H15B 0.9700 . ?
C155 C156 1.532(3) . ?
C85 C86 1.388(4) . ?
C85 C90 1.379(4) . ?
C85 B17 1.558(4) . ?
C55 C56 1.383(4) . ?
C55 C60 1.396(4) . ?
C55 B14 1.612(4) . ?
C133 C138 1.400(4) . ?
C133 C134 1.391(4) . ?
C133 B11 1.601(4) . ?
C1 C2 1.384(4) . ?
C1 C6 1.397(4) . ?
C1 B1 1.600(4) . ?
C13 C18 1.385(4) . ?
C13 C14 1.387(4) . ?
C13 B3 1.553(4) . ?
C31 C32 1.393(4) . ?
C31 C36 1.393(4) . ?
C31 B6 1.616(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.390(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.533(4) . ?
C151 H15C 0.9700 . ?
C151 H15D 0.9700 . ?
C151 C152 1.533(4) . ?
C103 C108 1.393(4) . ?
C103 B7 1.607(4) . ?
C103 C104 1.385(4) . ?
C156 H15E 0.9700 . ?
C156 H15F 0.9700 . ?
C79 C80 1.389(4) . ?
C79 C84 1.398(4) . ?
C79 B16 1.605(4) . ?
C37 B5 1.565(4) . ?
C37 C38 1.384(4) . ?
C37 C42 1.389(4) . ?
C145 C150 1.389(4) . ?
C145 B10 1.550(4) . ?
C145 C146 1.391(4) . ?
C25 C30 1.390(4) . ?
C25 B4 1.612(4) . ?
C25 C26 1.387(4) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 C78 1.528(4) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 C76 1.536(4) . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C99 C100 1.532(4) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.531(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.530(4) . ?
C102 H10A 0.9700 . ?
C102 H10B 0.9700 . ?
C102 C101 1.525(4) . ?
C124 H12A 0.9700 . ?
C124 H12B 0.9700 . ?
C124 C123 1.532(4) . ?
C131 H13A 0.9700 . ?
C131 H13B 0.9700 . ?
C131 C132 1.530(4) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C45 1.538(4) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C139 B12 1.550(4) . ?
C139 C144 1.378(4) . ?
C139 C140 1.383(5) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.537(4) . ?
C153 H15G 0.9700 . ?
C153 H15H 0.9700 . ?
C153 C154 1.529(4) . ?
C67 C68 1.388(4) . ?
C67 B15 1.561(4) . ?
C67 C72 1.388(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.384(4) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.527(4) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C91 C96 1.375(4) . ?
C91 C92 1.398(4) . ?
C91 B18 1.559(4) . ?
C86 H86 0.9300 . ?
C86 C87 1.383(4) . ?
C138 H138 0.9300 . ?
C138 C137 1.372(4) . ?
C61 C62 1.382(4) . ?
C61 B13 1.555(4) . ?
C61 C66 1.396(4) . ?
C18 H18 0.9300 . ?
C18 C17 1.385(4) . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C97 C98 1.531(4) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 C74 1.535(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.522(4) . ?
C115 C120 1.3900 . ?
C115 C116 1.3900 . ?
C115 B9 1.590(8) . ?
C120 H120 0.9300 . ?
C120 C119 1.3900 . ?
C119 H119 0.9300 . ?
C119 C118 1.3900 . ?
C118 H118 0.9300 . ?
C118 C117 1.3900 . ?
C117 H117 0.9300 . ?
C117 C116 1.3900 . ?
C116 H116 0.9300 . ?
C121 H12C 0.9700 . ?
C121 H12D 0.9700 . ?
C121 C122 1.524(4) . ?
C122 H12E 0.9700 . ?
C122 H12F 0.9700 . ?
C134 H134 0.9300 . ?
C134 C135 1.388(4) . ?
C127 H12G 0.9700 . ?
C127 H12H 0.9700 . ?
C127 C128 1.532(4) . ?
C12 H12 0.9300 . ?
C12 C11 1.397(4) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.526(4) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.542(4) . ?
C80 H80 0.9300 . ?
C80 C81 1.395(4) . ?
C123 H12I 0.9700 . ?
C123 H12J 0.9700 . ?
C56 H56 0.9300 . ?
C56 C57 1.389(4) . ?
C100 H10C 0.9700 . ?
C100 H10D 0.9700 . ?
C152 H15I 0.9700 . ?
C152 H15J 0.9700 . ?
C154 H15K 0.9700 . ?
C154 H15L 0.9700 . ?
C60 H60 0.9300 . ?
C60 C59 1.379(4) . ?
C150 H150 0.9300 . ?
C150 C149 1.382(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C32 H32 0.9300 . ?
C32 C33 1.400(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.383(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.372(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.368(5) . ?
C108 H108 0.9300 . ?
C108 C107 1.383(5) . ?
C36 H36 0.9300 . ?
C36 C35 1.394(4) . ?
C30 H30 0.9300 . ?
C30 C29 1.389(5) . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
C132 H13C 0.9700 . ?
C132 H13D 0.9700 . ?
C84 H84 0.9300 . ?
C84 C83 1.387(4) . ?
C62 H62 0.9300 . ?
C62 C63 1.387(4) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C90 H90 0.9300 . ?
C90 C89 1.376(5) . ?
C125 H12K 0.9700 . ?
C125 H12L 0.9700 . ?
C125 C126 1.541(4) . ?
C96 H96 0.9300 . ?
C96 C95 1.385(4) . ?
C109 B8 1.618(5) . ?
C109 C114 1.397(5) . ?
C109 C110 1.381(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C137 H137 0.9300 . ?
C137 C136 1.373(5) . ?
C129 H12M 0.9700 . ?
C129 H12N 0.9700 . ?
C129 C130 1.552(4) . ?
C68 H68 0.9300 . ?
C68 C69 1.390(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.395(4) . ?
B9 C1G 1.588(5) . ?
C101 H10E 0.9700 . ?
C101 H10F 0.9700 . ?
C26 H26 0.9300 . ?
C26 C27 1.397(5) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C92 H92 0.9300 . ?
C92 C93 1.392(5) . ?
C87 H87 0.9300 . ?
C87 C88 1.368(5) . ?
C17 H17 0.9300 . ?
C17 C16 1.366(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.371(5) . ?
C59 H59 0.9300 . ?
C59 C58 1.357(5) . ?
C42 H42 0.9300 . ?
C42 C41 1.392(5) . ?
C146 H146 0.9300 . ?
C146 C147 1.394(5) . ?
C126 H12O 0.9700 . ?
C126 H12P 0.9700 . ?
C10 H10 0.9300 . ?
C10 C11 1.366(5) . ?
C66 H66 0.9300 . ?
C66 C65 1.409(5) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C135 H135 0.9300 . ?
C135 C136 1.377(5) . ?
C104 H104 0.9300 . ?
C104 C105 1.392(5) . ?
C130 H13E 0.9700 . ?
C130 H13F 0.9700 . ?
C136 H136 0.9300 . ?
C11 H11 0.9300 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
B8 C1A 1.728(7) . ?
C144 H144 0.9300 . ?
C144 C143 1.392(5) . ?
C140 H140 0.9300 . ?
C140 C141 1.388(5) . ?
C81 H81 0.9300 . ?
C81 C82 1.378(5) . ?
C5 H5 0.9300 . ?
C5 C4 1.372(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C16 H16 0.9300 . ?
C16 C15 1.368(5) . ?
C72 H72 0.9300 . ?
C72 C71 1.398(5) . ?
C29 H29 0.9300 . ?
C29 C28 1.363(6) . ?
C128 H12Q 0.9700 . ?
C128 H12R 0.9700 . ?
C4 H4 0.9300 . ?
C88 H88 0.9300 . ?
C88 C89 1.372(5) . ?
C35 H35 0.9300 . ?
C35 C34 1.381(6) . ?
C28 H28 0.9300 . ?
C28 C27 1.362(5) . ?
C83 H83 0.9300 . ?
C83 C82 1.370(5) . ?
C63 H63 0.9300 . ?
C63 C64 1.365(6) . ?
C58 H58 0.9300 . ?
C58 C57 1.378(5) . ?
C82 H82 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.365(5) . ?
C57 H57 0.9300 . ?
C106 H106 0.9300 . ?
C106 C107 1.369(6) . ?
C106 C105 1.369(6) . ?
C15 H15 0.9300 . ?
C89 H89 0.9300 . ?
C149 H149 0.9300 . ?
C149 C148 1.364(6) . ?
C34 H34 0.9300 . ?
C95 H95 0.9300 . ?
C95 C94 1.364(5) . ?
C107 H107 0.9300 . ?
C93 H93 0.9300 . ?
C93 C94 1.361(5) . ?
C94 H94 0.9300 . ?
C27 H27 0.9300 . ?
C105 H105 0.9300 . ?
C114 H114 0.9300 . ?
C114 C113 1.390(6) . ?
C41 H41 0.9300 . ?
C41 C40 1.366(6) . ?
C40 H40 0.9300 . ?
C40 C39 1.364(6) . ?
C69 H69 0.9300 . ?
C69 C70 1.353(6) . ?
C39 H39 0.9300 . ?
C110 H110 0.9300 . ?
C110 C111 1.396(6) . ?
C64 H64 0.9300 . ?
C64 C65 1.368(6) . ?
C65 H65 0.9300 . ?
C148 H148 0.9300 . ?
C148 C147 1.372(6) . ?
C70 H70 0.9300 . ?
C70 C71 1.350(6) . ?
C71 H71 0.9300 . ?
C147 H147 0.9300 . ?
C143 H143 0.9300 . ?
C143 C142 1.371(7) . ?
C112 H112 0.9300 . ?
C112 C111 1.374(7) . ?
C112 C113 1.366(7) . ?
C111 H111 0.9300 . ?
C142 H142 0.9300 . ?
C142 C141 1.352(6) . ?
C141 H141 0.9300 . ?
C113 H113 0.9300 . ?
C1A C1B 1.3900 . ?
C1A C1F 1.3900 . ?
C1B H1B 0.9300 . ?
C1B C1C 1.3900 . ?
C1C H1C 0.9300 . ?
C1C C1D 1.3900 . ?
C1D H1D 0.9300 . ?
C1D C1E 1.3900 . ?
C1E H1E 0.9300 . ?
C1E C1F 1.3900 . ?
C1F H1F 0.9300 . ?
C1G C1L 1.3900 . ?
C1G C1H 1.3900 . ?
C1L H1L 0.9300 . ?
C1L C1K 1.3900 . ?
C1K H1K 0.9300 . ?
C1K C1J 1.3900 . ?
C1J H1J 0.9300 . ?
C1J C1I 1.3900 . ?
C1I H1I 0.9300 . ?
C1I C1H 1.3900 . ?
C1H H1H 0.9300 . ?

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
B4 O6 B6 123.8(2) . . ?
B7 O8 B8 124.1(2) . . ?
B2 O1 B1 122.6(2) . . ?
B3 O3 B1 122.7(2) . . ?
B10 O10 B11 122.4(2) . . ?
B5 O4 B6 121.3(2) . . ?
B12 O11 B11 122.8(2) . . ?
B5 O5 B4 120.8(2) . . ?
B15 O16 B14 122.5(2) . . ?
B9 O9 B7 121.5(2) . . ?
B17 O15 B16 122.2(2) . . ?
B13 O18 B14 122.4(2) . . ?
B3 O2 B2 120.2(2) . . ?
B18 O13 B16 122.5(2) . . ?
B9 O7 B8 121.7(2) . . ?
B15 O17 B13 120.1(2) . . ?
B12 O12 B10 120.3(2) . . ?
B17 O14 B18 120.7(2) . . ?
C155 N11 B11 113.18(19) . . ?
C151 N11 C155 106.9(2) . . ?
C151 N11 C153 107.9(2) . . ?
C151 N11 B11 110.80(19) . . ?
C153 N11 C155 107.5(2) . . ?
C153 N11 B11 110.34(18) . . ?
C21 N1 B1 113.3(2) . . ?
C19 N1 C21 106.6(2) . . ?
C19 N1 B1 110.8(2) . . ?
C23 N1 C21 107.4(2) . . ?
C23 N1 C19 108.2(2) . . ?
C23 N1 B1 110.26(19) . . ?
C124 N9 C121 107.4(2) . . ?
C124 N9 B8 110.51(19) . . ?
C121 N9 B8 111.8(2) . . ?
C125 N9 C124 107.3(2) . . ?
C125 N9 C121 107.3(2) . . ?
C125 N9 B8 112.3(2) . . ?
C77 N15 C75 107.4(2) . . ?
C77 N15 C73 107.7(2) . . ?
C77 N15 B14 110.19(19) . . ?
C75 N15 B14 112.9(2) . . ?
C73 N15 C75 106.8(2) . . ?
C73 N15 B14 111.6(2) . . ?
C45 N5 C47 107.8(2) . . ?
C45 N5 B6 111.24(19) . . ?
C43 N5 C45 106.9(2) . . ?
C43 N5 C47 107.9(2) . . ?
C43 N5 B6 111.19(19) . . ?
C47 N5 B6 111.58(19) . . ?
C99 N13 B16 113.3(2) . . ?
C102 N13 C99 107.8(2) . . ?
C102 N13 C97 107.9(2) . . ?
C102 N13 B16 110.25(19) . . ?
C97 N13 C99 106.2(2) . . ?
C97 N13 B16 111.1(2) . . ?
C131 N7 C127 107.4(2) . . ?
C131 N7 B7 112.2(2) . . ?
C127 N7 B7 109.88(19) . . ?
C129 N7 C131 107.4(2) . . ?
C129 N7 C127 107.9(2) . . ?
C129 N7 B7 111.8(2) . . ?
C51 N3 C53 107.7(2) . . ?
C51 N3 C49 107.1(2) . . ?
C51 N3 B4 112.0(2) . . ?
C53 N3 B4 110.09(19) . . ?
C49 N3 C53 107.7(2) . . ?
C49 N3 B4 112.0(2) . . ?
C46 N6 C48 108.0(2) . . ?
C44 N6 C46 107.5(2) . . ?
C44 N6 C48 108.6(2) . . ?
C156 N12 C154 108.4(2) . . ?
C152 N12 C156 107.7(2) . . ?
C152 N12 C154 108.4(2) . . ?
C122 N10 C123 106.7(2) . . ?
C126 N10 C122 109.2(3) . . ?
C126 N10 C123 106.8(2) . . ?
C74 N16 C76 107.4(2) . . ?
C74 N16 C78 108.0(3) . . ?
C78 N16 C76 108.0(3) . . ?
C100 N14 C101 108.4(3) . . ?
C98 N14 C100 107.4(2) . . ?
C98 N14 C101 107.8(3) . . ?
C22 N2 C24 108.1(3) . . ?
C20 N2 C22 107.0(3) . . ?
C20 N2 C24 108.6(3) . . ?
C52 N4 C50 109.1(3) . . ?
C52 N4 C54 107.6(3) . . ?
C54 N4 C50 107.7(3) . . ?
C132 N8 C130 108.0(3) . . ?
C132 N8 C128 108.2(3) . . ?
C128 N8 C130 108.3(3) . . ?
C8 C7 C12 117.4(3) . . ?
C8 C7 B2 121.5(3) . . ?
C12 C7 B2 121.1(3) . . ?
N11 C155 H15A 109.6 . . ?
N11 C155 H15B 109.6 . . ?
N11 C155 C156 110.1(2) . . ?
H15A C155 H15B 108.1 . . ?
C156 C155 H15A 109.6 . . ?
C156 C155 H15B 109.6 . . ?
C86 C85 B17 121.7(3) . . ?
C90 C85 C86 117.1(3) . . ?
C90 C85 B17 121.1(3) . . ?
C56 C55 C60 115.9(3) . . ?
C56 C55 B14 122.6(3) . . ?
C60 C55 B14 121.5(3) . . ?
C138 C133 B11 121.2(2) . . ?
C134 C133 C138 116.5(3) . . ?
C134 C133 B11 122.4(3) . . ?
C2 C1 C6 116.7(3) . . ?
C2 C1 B1 122.4(3) . . ?
C6 C1 B1 120.9(3) . . ?
C18 C13 C14 117.4(3) . . ?
C18 C13 B3 121.4(3) . . ?
C14 C13 B3 121.1(3) . . ?
C32 C31 B6 121.5(3) . . ?
C36 C31 C32 116.4(3) . . ?
C36 C31 B6 121.6(3) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.7(3) . . ?
C9 C8 H8 119.1 . . ?
N1 C21 H21A 109.7 . . ?
N1 C21 H21B 109.7 . . ?
N1 C21 C22 109.9(2) . . ?
H21A C21 H21B 108.2 . . ?
C22 C21 H21A 109.7 . . ?
C22 C21 H21B 109.7 . . ?
N11 C151 H15C 109.5 . . ?
N11 C151 H15D 109.5 . . ?
N11 C151 C152 110.9(2) . . ?
H15C C151 H15D 108.1 . . ?
C152 C151 H15C 109.5 . . ?
C152 C151 H15D 109.5 . . ?
C108 C103 B7 121.9(3) . . ?
C104 C103 C108 116.3(3) . . ?
C104 C103 B7 121.6(3) . . ?
N12 C156 C155 112.0(2) . . ?
N12 C156 H15E 109.2 . . ?
N12 C156 H15F 109.2 . . ?
C155 C156 H15E 109.2 . . ?
C155 C156 H15F 109.2 . . ?
H15E C156 H15F 107.9 . . ?
C80 C79 C84 116.6(3) . . ?
C80 C79 B16 121.4(3) . . ?
C84 C79 B16 121.9(3) . . ?
C38 C37 B5 121.3(3) . . ?
C38 C37 C42 116.4(3) . . ?
C42 C37 B5 122.3(3) . . ?
C150 C145 B10 122.0(3) . . ?
C150 C145 C146 117.8(3) . . ?
C146 C145 B10 120.2(3) . . ?
C30 C25 B4 121.7(3) . . ?
C26 C25 C30 116.2(3) . . ?
C26 C25 B4 121.9(3) . . ?
N15 C77 H77A 109.5 . . ?
N15 C77 H77B 109.5 . . ?
N15 C77 C78 110.7(2) . . ?
H77A C77 H77B 108.1 . . ?
C78 C77 H77A 109.5 . . ?
C78 C77 H77B 109.5 . . ?
N15 C75 H75A 109.7 . . ?
N15 C75 H75B 109.7 . . ?
N15 C75 C76 109.9(2) . . ?
H75A C75 H75B 108.2 . . ?
C76 C75 H75A 109.7 . . ?
C76 C75 H75B 109.7 . . ?
N13 C99 H99A 109.7 . . ?
N13 C99 H99B 109.7 . . ?
N13 C99 C100 109.8(2) . . ?
H99A C99 H99B 108.2 . . ?
C100 C99 H99A 109.7 . . ?
C100 C99 H99B 109.7 . . ?
N3 C51 H51A 109.6 . . ?
N3 C51 H51B 109.6 . . ?
N3 C51 C52 110.4(2) . . ?
H51A C51 H51B 108.1 . . ?
C52 C51 H51A 109.6 . . ?
C52 C51 H51B 109.6 . . ?
N1 C19 H19A 109.5 . . ?
N1 C19 H19B 109.5 . . ?
N1 C19 C20 110.8(2) . . ?
H19A C19 H19B 108.1 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
N13 C102 H10A 109.6 . . ?
N13 C102 H10B 109.6 . . ?
N13 C102 C101 110.5(2) . . ?
H10A C102 H10B 108.1 . . ?
C101 C102 H10A 109.6 . . ?
C101 C102 H10B 109.6 . . ?
N9 C124 H12A 109.5 . . ?
N9 C124 H12B 109.5 . . ?
N9 C124 C123 110.9(2) . . ?
H12A C124 H12B 108.0 . . ?
C123 C124 H12A 109.5 . . ?
C123 C124 H12B 109.5 . . ?
N7 C131 H13A 109.5 . . ?
N7 C131 H13B 109.5 . . ?
N7 C131 C132 110.7(2) . . ?
H13A C131 H13B 108.1 . . ?
C132 C131 H13A 109.5 . . ?
C132 C131 H13B 109.5 . . ?
N6 C46 H46A 109.4 . . ?
N6 C46 H46B 109.4 . . ?
N6 C46 C45 111.3(2) . . ?
H46A C46 H46B 108.0 . . ?
C45 C46 H46A 109.4 . . ?
C45 C46 H46B 109.4 . . ?
N5 C45 C46 110.8(2) . . ?
N5 C45 H45A 109.5 . . ?
N5 C45 H45B 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 108.1 . . ?
C144 C139 B12 121.7(3) . . ?
C144 C139 C140 116.8(3) . . ?
C140 C139 B12 121.4(3) . . ?
N5 C43 H43A 109.5 . . ?
N5 C43 H43B 109.5 . . ?
N5 C43 C44 110.5(2) . . ?
H43A C43 H43B 108.1 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
N11 C153 H15G 109.7 . . ?
N11 C153 H15H 109.7 . . ?
N11 C153 C154 110.1(2) . . ?
H15G C153 H15H 108.2 . . ?
C154 C153 H15G 109.7 . . ?
C154 C153 H15H 109.7 . . ?
C68 C67 B15 121.3(3) . . ?
C68 C67 C72 117.1(3) . . ?
C72 C67 B15 121.6(3) . . ?
C1 C2 H2 118.9 . . ?
C1 C2 C3 122.1(3) . . ?
C3 C2 H2 118.9 . . ?
N5 C47 H47A 109.6 . . ?
N5 C47 H47B 109.6 . . ?
N5 C47 C48 110.4(2) . . ?
H47A C47 H47B 108.1 . . ?
C48 C47 H47A 109.6 . . ?
C48 C47 H47B 109.6 . . ?
N6 C44 C43 111.6(2) . . ?
N6 C44 H44A 109.3 . . ?
N6 C44 H44B 109.3 . . ?
C43 C44 H44A 109.3 . . ?
C43 C44 H44B 109.3 . . ?
H44A C44 H44B 108.0 . . ?
C96 C91 C92 117.6(3) . . ?
C96 C91 B18 122.0(3) . . ?
C92 C91 B18 120.4(3) . . ?
C85 C86 H86 118.9 . . ?
C87 C86 C85 122.1(3) . . ?
C87 C86 H86 118.9 . . ?
C133 C138 H138 118.7 . . ?
C137 C138 C133 122.5(3) . . ?
C137 C138 H138 118.7 . . ?
C62 C61 B13 121.5(3) . . ?
C62 C61 C66 117.2(3) . . ?
C66 C61 B13 121.3(3) . . ?
C13 C18 H18 119.2 . . ?
C13 C18 C17 121.6(3) . . ?
C17 C18 H18 119.2 . . ?
N13 C97 H97A 109.5 . . ?
N13 C97 H97B 109.5 . . ?
N13 C97 C98 110.6(2) . . ?
H97A C97 H97B 108.1 . . ?
C98 C97 H97A 109.5 . . ?
C98 C97 H97B 109.5 . . ?
N15 C73 H73A 109.6 . . ?
N15 C73 H73B 109.6 . . ?
N15 C73 C74 110.2(2) . . ?
H73A C73 H73B 108.1 . . ?
C74 C73 H73A 109.6 . . ?
C74 C73 H73B 109.6 . . ?
N1 C23 H23A 109.7 . . ?
N1 C23 H23B 109.7 . . ?
N1 C23 C24 109.7(2) . . ?
H23A C23 H23B 108.2 . . ?
C24 C23 H23A 109.7 . . ?
C24 C23 H23B 109.7 . . ?
C120 C115 C116 120.0 . . ?
C120 C115 B9 121.3(8) . . ?
C116 C115 B9 118.5(8) . . ?
C115 C120 H120 120.0 . . ?
C119 C120 C115 120.0 . . ?
C119 C120 H120 120.0 . . ?
C120 C119 H119 120.0 . . ?
C120 C119 C118 120.0 . . ?
C118 C119 H119 120.0 . . ?
C119 C118 H118 120.0 . . ?
C119 C118 C117 120.0 . . ?
C117 C118 H118 120.0 . . ?
C118 C117 H117 120.0 . . ?
C118 C117 C116 120.0 . . ?
C116 C117 H117 120.0 . . ?
C115 C116 H116 120.0 . . ?
C117 C116 C115 120.0 . . ?
C117 C116 H116 120.0 . . ?
N9 C121 H12C 109.6 . . ?
N9 C121 H12D 109.6 . . ?
N9 C121 C122 110.5(2) . . ?
H12C C121 H12D 108.1 . . ?
C122 C121 H12C 109.6 . . ?
C122 C121 H12D 109.6 . . ?
N10 C122 C121 112.2(2) . . ?
N10 C122 H12E 109.2 . . ?
N10 C122 H12F 109.2 . . ?
C121 C122 H12E 109.2 . . ?
C121 C122 H12F 109.2 . . ?
H12E C122 H12F 107.9 . . ?
C133 C134 H134 119.3 . . ?
C135 C134 C133 121.3(3) . . ?
C135 C134 H134 119.3 . . ?
N7 C127 H12G 109.5 . . ?
N7 C127 H12H 109.5 . . ?
N7 C127 C128 110.9(2) . . ?
H12G C127 H12H 108.0 . . ?
C128 C127 H12G 109.5 . . ?
C128 C127 H12H 109.5 . . ?
C7 C12 H12 119.7 . . ?
C7 C12 C11 120.6(3) . . ?
C11 C12 H12 119.7 . . ?
N3 C53 H53A 109.5 . . ?
N3 C53 H53B 109.5 . . ?
N3 C53 C54 110.7(2) . . ?
H53A C53 H53B 108.1 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
N6 C48 C47 112.0(2) . . ?
N6 C48 H48A 109.2 . . ?
N6 C48 H48B 109.2 . . ?
C47 C48 H48A 109.2 . . ?
C47 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
N4 C52 C51 111.7(2) . . ?
N4 C52 H52A 109.3 . . ?
N4 C52 H52B 109.3 . . ?
C51 C52 H52A 109.3 . . ?
C51 C52 H52B 109.3 . . ?
H52A C52 H52B 107.9 . . ?
N16 C76 C75 112.4(2) . . ?
N16 C76 H76A 109.1 . . ?
N16 C76 H76B 109.1 . . ?
C75 C76 H76A 109.1 . . ?
C75 C76 H76B 109.1 . . ?
H76A C76 H76B 107.9 . . ?
N3 C49 H49A 109.7 . . ?
N3 C49 H49B 109.7 . . ?
N3 C49 C50 109.9(2) . . ?
H49A C49 H49B 108.2 . . ?
C50 C49 H49A 109.7 . . ?
C50 C49 H49B 109.7 . . ?
C79 C80 H80 119.3 . . ?
C79 C80 C81 121.4(3) . . ?
C81 C80 H80 119.3 . . ?
N10 C123 C124 111.4(2) . . ?
N10 C123 H12I 109.3 . . ?
N10 C123 H12J 109.3 . . ?
C124 C123 H12I 109.3 . . ?
C124 C123 H12J 109.3 . . ?
H12I C123 H12J 108.0 . . ?
C55 C56 H56 118.9 . . ?
C55 C56 C57 122.1(3) . . ?
C57 C56 H56 118.9 . . ?
N14 C100 C99 112.6(2) . . ?
N14 C100 H10C 109.1 . . ?
N14 C100 H10D 109.1 . . ?
C99 C100 H10C 109.1 . . ?
C99 C100 H10D 109.1 . . ?
H10C C100 H10D 107.8 . . ?
N12 C152 C151 111.3(2) . . ?
N12 C152 H15I 109.4 . . ?
N12 C152 H15J 109.4 . . ?
C151 C152 H15I 109.4 . . ?
C151 C152 H15J 109.4 . . ?
H15I C152 H15J 108.0 . . ?
N12 C154 C153 112.2(2) . . ?
N12 C154 H15K 109.2 . . ?
N12 C154 H15L 109.2 . . ?
C153 C154 H15K 109.2 . . ?
C153 C154 H15L 109.2 . . ?
H15K C154 H15L 107.9 . . ?
C55 C60 H60 119.0 . . ?
C59 C60 C55 122.1(3) . . ?
C59 C60 H60 119.0 . . ?
C145 C150 H150 119.0 . . ?
C149 C150 C145 121.9(4) . . ?
C149 C150 H150 119.0 . . ?
N2 C22 C21 112.2(2) . . ?
N2 C22 H22A 109.2 . . ?
N2 C22 H22B 109.2 . . ?
C21 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C31 C32 H32 119.1 . . ?
C31 C32 C33 121.9(4) . . ?
C33 C32 H32 119.1 . . ?
C1 C6 H6 119.3 . . ?
C5 C6 C1 121.5(3) . . ?
C5 C6 H6 119.3 . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.4(3) . . ?
C15 C14 H14 119.3 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(3) . . ?
C10 C9 H9 120.2 . . ?
O3 B3 O2 120.4(3) . . ?
O3 B3 C13 120.7(3) . . ?
O2 B3 C13 118.9(2) . . ?
C103 C108 H108 118.9 . . ?
C107 C108 C103 122.2(4) . . ?
C107 C108 H108 118.9 . . ?
C31 C36 H36 118.9 . . ?
C31 C36 C35 122.3(4) . . ?
C35 C36 H36 118.9 . . ?
C25 C30 H30 118.9 . . ?
C29 C30 C25 122.1(4) . . ?
C29 C30 H30 118.9 . . ?
N14 C98 C97 111.9(2) . . ?
N14 C98 H98A 109.2 . . ?
N14 C98 H98B 109.2 . . ?
C97 C98 H98A 109.2 . . ?
C97 C98 H98B 109.2 . . ?
H98A C98 H98B 107.9 . . ?
N8 C132 C131 111.6(2) . . ?
N8 C132 H13C 109.3 . . ?
N8 C132 H13D 109.3 . . ?
C131 C132 H13C 109.3 . . ?
C131 C132 H13D 109.3 . . ?
H13C C132 H13D 108.0 . . ?
C79 C84 H84 118.8 . . ?
C83 C84 C79 122.3(4) . . ?
C83 C84 H84 118.8 . . ?
C61 C62 H62 118.8 . . ?
C61 C62 C63 122.4(4) . . ?
C63 C62 H62 118.8 . . ?
N16 C74 C73 112.3(2) . . ?
N16 C74 H74A 109.1 . . ?
N16 C74 H74B 109.1 . . ?
C73 C74 H74A 109.1 . . ?
C73 C74 H74B 109.1 . . ?
H74A C74 H74B 107.9 . . ?
C85 C90 H90 119.2 . . ?
C89 C90 C85 121.7(3) . . ?
C89 C90 H90 119.2 . . ?
N9 C125 H12K 109.7 . . ?
N9 C125 H12L 109.7 . . ?
N9 C125 C126 109.8(2) . . ?
H12K C125 H12L 108.2 . . ?
C126 C125 H12K 109.7 . . ?
C126 C125 H12L 109.7 . . ?
C91 C96 H96 119.2 . . ?
C91 C96 C95 121.6(3) . . ?
C95 C96 H96 119.2 . . ?
C114 C109 B8 122.9(4) . . ?
C110 C109 B8 120.1(4) . . ?
C110 C109 C114 116.8(4) . . ?
N2 C20 C19 111.4(2) . . ?
N2 C20 H20A 109.3 . . ?
N2 C20 H20B 109.3 . . ?
C19 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
O4 B5 O5 122.4(3) . . ?
O4 B5 C37 118.0(3) . . ?
O5 B5 C37 119.6(3) . . ?
O15 B17 O14 120.6(3) . . ?
O15 B17 C85 120.0(3) . . ?
O14 B17 C85 119.4(3) . . ?
O1 B2 O2 121.1(3) . . ?
O1 B2 C7 120.8(3) . . ?
O2 B2 C7 118.2(2) . . ?
C138 C137 H137 120.2 . . ?
C138 C137 C136 119.5(3) . . ?
C136 C137 H137 120.2 . . ?
N7 C129 H12M 109.7 . . ?
N7 C129 H12N 109.7 . . ?
N7 C129 C130 110.0(2) . . ?
H12M C129 H12N 108.2 . . ?
C130 C129 H12M 109.7 . . ?
C130 C129 H12N 109.7 . . ?
C67 C68 H68 119.2 . . ?
C67 C68 C69 121.6(4) . . ?
C69 C68 H68 119.2 . . ?
O6 B4 O5 115.8(2) . . ?
O6 B4 N3 104.9(2) . . ?
O6 B4 C25 111.9(2) . . ?
O5 B4 N3 103.1(2) . . ?
O5 B4 C25 111.8(2) . . ?
C25 B4 N3 108.4(2) . . ?
C37 C38 H38 118.7 . . ?
C37 C38 C39 122.5(4) . . ?
C39 C38 H38 118.7 . . ?
O9 B9 C115 113.5(6) . . ?
O9 B9 C1G 123.8(4) . . ?
O7 B9 O9 121.9(3) . . ?
O7 B9 C115 124.7(6) . . ?
O7 B9 C1G 114.3(4) . . ?
O8 B7 O9 115.0(2) . . ?
O8 B7 N7 105.5(2) . . ?
O8 B7 C103 113.8(2) . . ?
O9 B7 N7 102.1(2) . . ?
O9 B7 C103 111.7(2) . . ?
C103 B7 N7 107.6(2) . . ?
N14 C101 C102 112.2(2) . . ?
N14 C101 H10E 109.2 . . ?
N14 C101 H10F 109.2 . . ?
C102 C101 H10E 109.2 . . ?
C102 C101 H10F 109.2 . . ?
H10E C101 H10F 107.9 . . ?
O10 B10 O12 120.8(3) . . ?
O10 B10 C145 121.5(3) . . ?
O12 B10 C145 117.6(3) . . ?
O16 B14 N15 104.3(2) . . ?
O16 B14 C55 111.6(2) . . ?
O18 B14 O16 113.4(2) . . ?
O18 B14 N15 105.0(2) . . ?
O18 B14 C55 112.6(2) . . ?
C55 B14 N15 109.4(2) . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.5(4) . . ?
C27 C26 H26 119.3 . . ?
O15 B16 N13 104.1(2) . . ?
O15 B16 C79 111.1(2) . . ?
O13 B16 O15 113.3(2) . . ?
O13 B16 N13 106.1(2) . . ?
O13 B16 C79 112.0(2) . . ?
C79 B16 N13 109.7(2) . . ?
O6 B6 O4 115.3(2) . . ?
O6 B6 N5 104.6(2) . . ?
O6 B6 C31 112.0(2) . . ?
O4 B6 N5 102.3(2) . . ?
O4 B6 C31 112.1(2) . . ?
C31 B6 N5 109.6(2) . . ?
N16 C78 C77 112.0(2) . . ?
N16 C78 H78A 109.2 . . ?
N16 C78 H78B 109.2 . . ?
C77 C78 H78A 109.2 . . ?
C77 C78 H78B 109.2 . . ?
H78A C78 H78B 107.9 . . ?
O10 B11 N11 105.2(2) . . ?
O10 B11 C133 112.1(2) . . ?
O11 B11 O10 112.8(2) . . ?
O11 B11 N11 103.9(2) . . ?
O11 B11 C133 113.3(2) . . ?
C133 B11 N11 108.7(2) . . ?
C91 C92 H92 119.8 . . ?
C93 C92 C91 120.5(4) . . ?
C93 C92 H92 119.8 . . ?
O11 B12 O12 120.7(3) . . ?
O11 B12 C139 121.1(3) . . ?
O12 B12 C139 118.2(3) . . ?
O1 B1 O3 112.6(2) . . ?
O1 B1 N1 105.7(2) . . ?
O1 B1 C1 112.8(2) . . ?
O3 B1 N1 104.2(2) . . ?
O3 B1 C1 110.9(2) . . ?
C1 B1 N1 110.1(2) . . ?
C86 C87 H87 120.7 . . ?
C88 C87 C86 118.6(4) . . ?
C88 C87 H87 120.7 . . ?
C18 C17 H17 120.5 . . ?
C16 C17 C18 118.9(4) . . ?
C16 C17 H17 120.5 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(4) . . ?
C4 C3 H3 120.2 . . ?
C60 C59 H59 119.7 . . ?
C58 C59 C60 120.7(4) . . ?
C58 C59 H59 119.7 . . ?
C37 C42 H42 119.3 . . ?
C37 C42 C41 121.3(4) . . ?
C41 C42 H42 119.3 . . ?
O16 B15 O17 120.8(3) . . ?
O16 B15 C67 119.6(3) . . ?
O17 B15 C67 119.6(3) . . ?
C145 C146 H146 119.7 . . ?
C145 C146 C147 120.6(4) . . ?
C147 C146 H146 119.7 . . ?
O18 B13 O17 120.7(3) . . ?
O18 B13 C61 119.9(3) . . ?
O17 B13 C61 119.4(3) . . ?
N10 C126 C125 112.4(2) . . ?
N10 C126 H12O 109.1 . . ?
N10 C126 H12P 109.1 . . ?
C125 C126 H12O 109.1 . . ?
C125 C126 H12P 109.1 . . ?
H12O C126 H12P 107.8 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.8 . . ?
C61 C66 H66 119.8 . . ?
C61 C66 C65 120.4(4) . . ?
C65 C66 H66 119.8 . . ?
N4 C50 C49 111.7(3) . . ?
N4 C50 H50A 109.3 . . ?
N4 C50 H50B 109.3 . . ?
C49 C50 H50A 109.3 . . ?
C49 C50 H50B 109.3 . . ?
H50A C50 H50B 107.9 . . ?
O13 B18 O14 120.0(3) . . ?
O13 B18 C91 121.3(3) . . ?
O14 B18 C91 118.6(3) . . ?
C134 C135 H135 119.9 . . ?
C136 C135 C134 120.1(3) . . ?
C136 C135 H135 119.9 . . ?
C103 C104 H104 119.1 . . ?
C103 C104 C105 121.7(4) . . ?
C105 C104 H104 119.1 . . ?
N8 C130 C129 111.5(3) . . ?
N8 C130 H13E 109.3 . . ?
N8 C130 H13F 109.3 . . ?
C129 C130 H13E 109.3 . . ?
C129 C130 H13F 109.3 . . ?
H13E C130 H13F 108.0 . . ?
C137 C136 C135 120.0(3) . . ?
C137 C136 H136 120.0 . . ?
C135 C136 H136 120.0 . . ?
C12 C11 H11 119.8 . . ?
C10 C11 C12 120.4(3) . . ?
C10 C11 H11 119.8 . . ?
N4 C54 C53 111.5(3) . . ?
N4 C54 H54A 109.3 . . ?
N4 C54 H54B 109.3 . . ?
C53 C54 H54A 109.3 . . ?
C53 C54 H54B 109.3 . . ?
H54A C54 H54B 108.0 . . ?
O8 B8 O7 115.4(2) . . ?
O8 B8 N9 104.7(2) . . ?
O8 B8 C109 117.7(3) . . ?
O8 B8 C1A 95.8(5) . . ?
O7 B8 N9 103.2(2) . . ?
O7 B8 C109 106.2(3) . . ?
O7 B8 C1A 131.8(5) . . ?
C109 B8 N9 108.5(2) . . ?
C1A B8 N9 103.1(4) . . ?
C139 C144 H144 118.7 . . ?
C139 C144 C143 122.6(4) . . ?
C143 C144 H144 118.7 . . ?
C139 C140 H140 119.4 . . ?
C139 C140 C141 121.2(4) . . ?
C141 C140 H140 119.4 . . ?
C80 C81 H81 120.0 . . ?
C82 C81 C80 120.0(4) . . ?
C82 C81 H81 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0(4) . . ?
C4 C5 H5 120.0 . . ?
N2 C24 C23 112.9(2) . . ?
N2 C24 H24A 109.0 . . ?
N2 C24 H24B 109.0 . . ?
C23 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C17 C16 H16 119.5 . . ?
C17 C16 C15 121.0(4) . . ?
C15 C16 H16 119.5 . . ?
C67 C72 H72 119.5 . . ?
C67 C72 C71 121.0(4) . . ?
C71 C72 H72 119.5 . . ?
C30 C29 H29 119.9 . . ?
C28 C29 C30 120.2(4) . . ?
C28 C29 H29 119.9 . . ?
N8 C128 C127 111.3(3) . . ?
N8 C128 H12Q 109.4 . . ?
N8 C128 H12R 109.4 . . ?
C127 C128 H12Q 109.4 . . ?
C127 C128 H12R 109.4 . . ?
H12Q C128 H12R 108.0 . . ?
C3 C4 C5 120.0(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C87 C88 H88 119.5 . . ?
C87 C88 C89 120.9(4) . . ?
C89 C88 H88 119.5 . . ?
C36 C35 H35 120.4 . . ?
C34 C35 C36 119.3(4) . . ?
C34 C35 H35 120.4 . . ?
C29 C28 H28 120.3 . . ?
C27 C28 C29 119.4(4) . . ?
C27 C28 H28 120.3 . . ?
C84 C83 H83 120.3 . . ?
C82 C83 C84 119.4(4) . . ?
C82 C83 H83 120.3 . . ?
C62 C63 H63 120.3 . . ?
C64 C63 C62 119.5(4) . . ?
C64 C63 H63 120.3 . . ?
C59 C58 H58 120.4 . . ?
C59 C58 C57 119.2(4) . . ?
C57 C58 H58 120.4 . . ?
C81 C82 H82 119.9 . . ?
C83 C82 C81 120.2(4) . . ?
C83 C82 H82 119.9 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.7(4) . . ?
C34 C33 H33 120.1 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 120.0(4) . . ?
C58 C57 H57 120.0 . . ?
C107 C106 H106 120.1 . . ?
C107 C106 C105 119.8(4) . . ?
C105 C106 H106 120.1 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.6(4) . . ?
C16 C15 H15 120.2 . . ?
C90 C89 H89 120.2 . . ?
C88 C89 C90 119.5(3) . . ?
C88 C89 H89 120.2 . . ?
C150 C149 H149 120.6 . . ?
C148 C149 C150 118.8(4) . . ?
C148 C149 H149 120.6 . . ?
C35 C34 H34 119.8 . . ?
C33 C34 C35 120.4(4) . . ?
C33 C34 H34 119.8 . . ?
C96 C95 H95 120.1 . . ?
C94 C95 C96 119.8(4) . . ?
C94 C95 H95 120.1 . . ?
C108 C107 H107 120.1 . . ?
C106 C107 C108 119.9(4) . . ?
C106 C107 H107 120.1 . . ?
C92 C93 H93 119.9 . . ?
C94 C93 C92 120.1(4) . . ?
C94 C93 H93 119.9 . . ?
C95 C94 H94 119.8 . . ?
C93 C94 C95 120.4(4) . . ?
C93 C94 H94 119.8 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(4) . . ?
C28 C27 H27 119.7 . . ?
C104 C105 H105 120.0 . . ?
C106 C105 C104 120.1(4) . . ?
C106 C105 H105 120.0 . . ?
C109 C114 H114 119.3 . . ?
C113 C114 C109 121.5(5) . . ?
C113 C114 H114 119.3 . . ?
C42 C41 H41 119.8 . . ?
C40 C41 C42 120.4(4) . . ?
C40 C41 H41 119.8 . . ?
C41 C40 H40 120.0 . . ?
C39 C40 C41 120.0(4) . . ?
C39 C40 H40 120.0 . . ?
C68 C69 H69 120.5 . . ?
C70 C69 C68 119.1(4) . . ?
C70 C69 H69 120.5 . . ?
C38 C39 H39 120.4 . . ?
C40 C39 C38 119.3(4) . . ?
C40 C39 H39 120.4 . . ?
C109 C110 H110 119.1 . . ?
C109 C110 C111 121.7(5) . . ?
C111 C110 H110 119.1 . . ?
C63 C64 H64 119.8 . . ?
C63 C64 C65 120.5(4) . . ?
C65 C64 H64 119.8 . . ?
C66 C65 H65 120.0 . . ?
C64 C65 C66 120.0(4) . . ?
C64 C65 H65 120.0 . . ?
C149 C148 H148 119.2 . . ?
C149 C148 C147 121.6(4) . . ?
C147 C148 H148 119.2 . . ?
C69 C70 H70 119.1 . . ?
C71 C70 C69 121.8(5) . . ?
C71 C70 H70 119.1 . . ?
C72 C71 H71 120.3 . . ?
C70 C71 C72 119.4(5) . . ?
C70 C71 H71 120.3 . . ?
C146 C147 H147 120.3 . . ?
C148 C147 C146 119.3(5) . . ?
C148 C147 H147 120.3 . . ?
C144 C143 H143 120.9 . . ?
C142 C143 C144 118.3(5) . . ?
C142 C143 H143 120.9 . . ?
C111 C112 H112 120.2 . . ?
C113 C112 H112 120.2 . . ?
C113 C112 C111 119.6(5) . . ?
C110 C111 H111 120.0 . . ?
C112 C111 C110 120.0(6) . . ?
C112 C111 H111 120.0 . . ?
C143 C142 H142 119.5 . . ?
C141 C142 C143 120.9(5) . . ?
C141 C142 H142 119.5 . . ?
C140 C141 H141 119.9 . . ?
C142 C141 C140 120.1(5) . . ?
C142 C141 H141 119.9 . . ?
C114 C113 H113 119.8 . . ?
C112 C113 C114 120.3(5) . . ?
C112 C113 H113 119.8 . . ?
C1B C1A B8 111.3(7) . . ?
C1B C1A C1F 120.0 . . ?
C1F C1A B8 128.7(7) . . ?
C1A C1B H1B 120.0 . . ?
C1C C1B C1A 120.0 . . ?
C1C C1B H1B 120.0 . . ?
C1B C1C H1C 120.0 . . ?
C1B C1C C1D 120.0 . . ?
C1D C1C H1C 120.0 . . ?
C1C C1D H1D 120.0 . . ?
C1C C1D C1E 120.0 . . ?
C1E C1D H1D 120.0 . . ?
C1D C1E H1E 120.0 . . ?
C1F C1E C1D 120.0 . . ?
C1F C1E H1E 120.0 . . ?
C1A C1F H1F 120.0 . . ?
C1E C1F C1A 120.0 . . ?
C1E C1F H1F 120.0 . . ?
C1L C1G B9 120.1(4) . . ?
C1L C1G C1H 120.0 . . ?
C1H C1G B9 119.9(4) . . ?
C1G C1L H1L 120.0 . . ?
C1K C1L C1G 120.0 . . ?
C1K C1L H1L 120.0 . . ?
C1L C1K H1K 120.0 . . ?
C1J C1K C1L 120.0 . . ?
C1J C1K H1K 120.0 . . ?
C1K C1J H1J 120.0 . . ?
C1K C1J C1I 120.0 . . ?
C1I C1J H1J 120.0 . . ?
C1J C1I H1I 120.0 . . ?
C1H C1I C1J 120.0 . . ?
C1H C1I H1I 120.0 . . ?
C1G C1H H1H 120.0 . . ?
C1I C1H C1G 120.0 . . ?
C1I C1H H1H 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
O8 B8 C1A C1B -151.7(5) . . . . ?
O8 B8 C1A C1F 30.8(8) . . . . ?
O9 B9 C1G C1L 0.7(7) . . . . ?
O9 B9 C1G C1H 179.4(3) . . . . ?
O7 B9 C1G C1L -176.4(3) . . . . ?
O7 B9 C1G C1H 2.4(7) . . . . ?
O7 B8 C1A C1B -19.8(8) . . . . ?
O7 B8 C1A C1F 162.8(5) . . . . ?
N11 C155 C156 N12 -0.6(3) . . . . ?
N11 C151 C152 N12 0.1(3) . . . . ?
N11 C153 C154 N12 0.7(4) . . . . ?
N1 C21 C22 N2 -5.3(4) . . . . ?
N1 C19 C20 N2 -4.0(4) . . . . ?
N1 C23 C24 N2 -3.7(4) . . . . ?
N9 C124 C123 N10 7.7(4) . . . . ?
N9 C121 C122 N10 5.2(4) . . . . ?
N9 C125 C126 N10 8.7(4) . . . . ?
N9 B8 C1A C1B 101.7(6) . . . . ?
N9 B8 C1A C1F -75.7(8) . . . . ?
N15 C77 C78 N16 -3.3(4) . . . . ?
N15 C75 C76 N16 -3.8(3) . . . . ?
N15 C73 C74 N16 -4.3(4) . . . . ?
N5 C43 C44 N6 -1.2(3) . . . . ?
N5 C47 C48 N6 -0.5(4) . . . . ?
N13 C99 C100 N14 -1.8(3) . . . . ?
N13 C102 C101 N14 -1.1(4) . . . . ?
N13 C97 C98 N14 -3.0(4) . . . . ?
N7 C131 C132 N8 -2.5(4) . . . . ?
N7 C127 C128 N8 -2.1(4) . . . . ?
N7 C129 C130 N8 -1.8(4) . . . . ?
N3 C51 C52 N4 6.7(4) . . . . ?
N3 C53 C54 N4 4.7(4) . . . . ?
N3 C49 C50 N4 3.5(4) . . . . ?
N6 C46 C45 N5 -1.1(3) . . . . ?
C7 C8 C9 C10 -0.9(5) . . . . ?
C7 C12 C11 C10 -1.0(5) . . . . ?
C155 N11 C151 C152 57.8(3) . . . . ?
C155 N11 C153 C154 -58.3(3) . . . . ?
C155 N11 B11 O10 61.3(3) . . . . ?
C155 N11 B11 O11 -179.9(2) . . . . ?
C155 N11 B11 C133 -59.0(3) . . . . ?
C85 C86 C87 C88 0.5(5) . . . . ?
C85 C90 C89 C88 -0.1(6) . . . . ?
C55 C56 C57 C58 0.2(6) . . . . ?
C55 C60 C59 C58 -0.4(5) . . . . ?
C133 C138 C137 C136 -1.5(5) . . . . ?
C133 C134 C135 C136 -0.4(6) . . . . ?
C1 C2 C3 C4 -1.2(5) . . . . ?
C1 C6 C5 C4 -1.6(5) . . . . ?
C13 C18 C17 C16 0.0(5) . . . . ?
C13 C14 C15 C16 -0.5(6) . . . . ?
C31 C32 C33 C34 -0.6(6) . . . . ?
C31 C36 C35 C34 -0.5(5) . . . . ?
C8 C7 C12 C11 0.8(4) . . . . ?
C8 C7 B2 O1 -23.6(4) . . . . ?
C8 C7 B2 O2 157.0(3) . . . . ?
C8 C9 C10 C11 0.7(5) . . . . ?
C21 N1 C19 C20 60.3(3) . . . . ?
C21 N1 C23 C24 -56.0(3) . . . . ?
C21 N1 B1 O1 60.3(3) . . . . ?
C21 N1 B1 O3 179.1(2) . . . . ?
C21 N1 B1 C1 -61.9(3) . . . . ?
C151 N11 C155 C156 -57.2(3) . . . . ?
C151 N11 C153 C154 56.7(3) . . . . ?
C151 N11 B11 O10 -58.8(3) . . . . ?
C151 N11 B11 O11 60.0(3) . . . . ?
C151 N11 B11 C133 -179.1(2) . . . . ?
C103 C108 C107 C106 0.5(6) . . . . ?
C103 C104 C105 C106 1.9(6) . . . . ?
C156 N12 C152 C151 -59.0(3) . . . . ?
C156 N12 C154 C153 57.6(3) . . . . ?
C79 C80 C81 C82 -1.8(5) . . . . ?
C79 C84 C83 C82 -2.0(6) . . . . ?
C37 C38 C39 C40 0.6(6) . . . . ?
C37 C42 C41 C40 -1.1(6) . . . . ?
C145 C150 C149 C148 0.6(5) . . . . ?
C145 C146 C147 C148 0.1(7) . . . . ?
C25 C30 C29 C28 -0.7(6) . . . . ?
C25 C26 C27 C28 0.0(6) . . . . ?
C77 N15 C75 C76 59.6(3) . . . . ?
C77 N15 C73 C74 -54.5(3) . . . . ?
C77 N15 B14 O16 -59.9(3) . . . . ?
C77 N15 B14 O18 -179.3(2) . . . . ?
C77 N15 B14 C55 59.6(3) . . . . ?
C75 N15 C77 C78 -55.9(3) . . . . ?
C75 N15 C73 C74 60.5(3) . . . . ?
C75 N15 B14 O16 -179.9(2) . . . . ?
C75 N15 B14 O18 60.6(3) . . . . ?
C75 N15 B14 C55 -60.4(3) . . . . ?
C99 N13 C102 C101 -56.9(3) . . . . ?
C99 N13 C97 C98 60.0(3) . . . . ?
C99 N13 B16 O15 179.9(2) . . . . ?
C99 N13 B16 O13 60.0(3) . . . . ?
C99 N13 B16 C79 -61.1(3) . . . . ?
C51 N3 C53 C54 -59.8(3) . . . . ?
C51 N3 C49 C50 56.1(3) . . . . ?
C51 N3 B4 O6 170.0(2) . . . . ?
C51 N3 B4 O5 -68.4(3) . . . . ?
C51 N3 B4 C25 50.3(3) . . . . ?
C19 N1 C21 C22 -54.7(3) . . . . ?
C19 N1 C23 C24 58.8(3) . . . . ?
C19 N1 B1 O1 -59.5(3) . . . . ?
C19 N1 B1 O3 59.4(3) . . . . ?
C19 N1 B1 C1 178.4(2) . . . . ?
C102 N13 C99 C100 58.4(3) . . . . ?
C102 N13 C97 C98 -55.4(3) . . . . ?
C102 N13 B16 O15 -59.3(3) . . . . ?
C102 N13 B16 O13 -179.1(2) . . . . ?
C102 N13 B16 C79 59.7(3) . . . . ?
C124 N9 C121 C122 -60.2(3) . . . . ?
C124 N9 C125 C126 53.0(3) . . . . ?
C124 N9 B8 O8 67.7(3) . . . . ?
C124 N9 B8 O7 -53.4(3) . . . . ?
C124 N9 B8 C109 -165.8(3) . . . . ?
C124 N9 B8 C1A 167.4(5) . . . . ?
C131 N7 C127 C128 58.6(3) . . . . ?
C131 N7 C129 C130 -57.0(3) . . . . ?
C131 N7 B7 O8 -176.4(2) . . . . ?
C131 N7 B7 O9 63.0(3) . . . . ?
C131 N7 B7 C103 -54.7(3) . . . . ?
C46 N6 C44 C43 59.7(3) . . . . ?
C46 N6 C48 C47 -58.2(3) . . . . ?
C45 N5 C43 C44 -57.5(3) . . . . ?
C45 N5 C47 C48 57.8(3) . . . . ?
C45 N5 B6 O6 -66.2(3) . . . . ?
C45 N5 B6 O4 54.4(3) . . . . ?
C45 N5 B6 C31 173.5(2) . . . . ?
C139 C144 C143 C142 -1.8(7) . . . . ?
C139 C140 C141 C142 -2.4(8) . . . . ?
C43 N5 C45 C46 58.8(3) . . . . ?
C43 N5 C47 C48 -57.3(3) . . . . ?
C43 N5 B6 O6 52.9(3) . . . . ?
C43 N5 B6 O4 173.5(2) . . . . ?
C43 N5 B6 C31 -67.4(3) . . . . ?
C153 N11 C155 C156 58.4(3) . . . . ?
C153 N11 C151 C152 -57.6(3) . . . . ?
C153 N11 B11 O10 -178.2(2) . . . . ?
C153 N11 B11 O11 -59.4(3) . . . . ?
C153 N11 B11 C133 61.5(3) . . . . ?
C67 C68 C69 C70 1.2(6) . . . . ?
C67 C72 C71 C70 1.3(7) . . . . ?
C2 C1 C6 C5 1.7(4) . . . . ?
C2 C1 B1 O1 143.0(3) . . . . ?
C2 C1 B1 O3 15.6(4) . . . . ?
C2 C1 B1 N1 -99.2(3) . . . . ?
C2 C3 C4 C5 1.4(6) . . . . ?
C47 N5 C45 C46 -57.0(3) . . . . ?
C47 N5 C43 C44 58.3(3) . . . . ?
C47 N5 B6 O6 173.3(2) . . . . ?
C47 N5 B6 O4 -66.1(3) . . . . ?
C47 N5 B6 C31 53.1(3) . . . . ?
C44 N6 C46 C45 -58.3(3) . . . . ?
C44 N6 C48 C47 58.1(3) . . . . ?
C91 C96 C95 C94 0.5(6) . . . . ?
C91 C92 C93 C94 -0.5(6) . . . . ?
C86 C85 C90 C89 -0.6(5) . . . . ?
C86 C85 B17 O15 11.5(4) . . . . ?
C86 C85 B17 O14 -169.4(3) . . . . ?
C86 C87 C88 C89 -1.3(6) . . . . ?
C138 C133 C134 C135 -1.3(5) . . . . ?
C138 C133 B11 O10 -31.5(4) . . . . ?
C138 C133 B11 O11 -160.7(2) . . . . ?
C138 C133 B11 N11 84.4(3) . . . . ?
C138 C137 C136 C135 -0.3(6) . . . . ?
C61 C62 C63 C64 -0.5(6) . . . . ?
C61 C66 C65 C64 1.4(6) . . . . ?
C18 C13 C14 C15 -0.1(5) . . . . ?
C18 C13 B3 O3 12.8(4) . . . . ?
C18 C13 B3 O2 -167.8(3) . . . . ?
C18 C17 C16 C15 -0.7(6) . . . . ?
C97 N13 C99 C100 -57.1(3) . . . . ?
C97 N13 C102 C101 57.5(3) . . . . ?
C97 N13 B16 O15 60.4(3) . . . . ?
C97 N13 B16 O13 -59.5(3) . . . . ?
C97 N13 B16 C79 179.4(2) . . . . ?
C73 N15 C77 C78 58.8(3) . . . . ?
C73 N15 C75 C76 -55.7(3) . . . . ?
C73 N15 B14 O16 59.7(3) . . . . ?
C73 N15 B14 O18 -59.7(3) . . . . ?
C73 N15 B14 C55 179.2(2) . . . . ?
C23 N1 C21 C22 61.1(3) . . . . ?
C23 N1 C19 C20 -55.0(3) . . . . ?
C23 N1 B1 O1 -179.3(2) . . . . ?
C23 N1 B1 O3 -60.4(3) . . . . ?
C23 N1 B1 C1 58.6(3) . . . . ?
C115 C120 C119 C118 0.0 . . . . ?
C120 C115 C116 C117 0.0 . . . . ?
C120 C115 B9 O9 5.0(11) . . . . ?
C120 C115 B9 O7 -176.7(5) . . . . ?
C120 C119 C118 C117 0.0 . . . . ?
C119 C118 C117 C116 0.0 . . . . ?
C118 C117 C116 C115 0.0 . . . . ?
C116 C115 C120 C119 0.0 . . . . ?
C116 C115 B9 O9 -179.8(6) . . . . ?
C116 C115 B9 O7 -1.5(13) . . . . ?
C121 N9 C124 C123 52.9(3) . . . . ?
C121 N9 C125 C126 -62.2(3) . . . . ?
C121 N9 B8 O8 -172.7(2) . . . . ?
C121 N9 B8 O7 66.2(3) . . . . ?
C121 N9 B8 C109 -46.2(3) . . . . ?
C121 N9 B8 C1A -73.0(5) . . . . ?
C122 N10 C123 C124 -63.0(3) . . . . ?
C122 N10 C126 C125 51.8(4) . . . . ?
C134 C133 C138 C137 2.3(5) . . . . ?
C134 C133 B11 O10 150.0(3) . . . . ?
C134 C133 B11 O11 20.8(4) . . . . ?
C134 C133 B11 N11 -94.1(3) . . . . ?
C134 C135 C136 C137 1.2(6) . . . . ?
C127 N7 C131 C132 -56.0(3) . . . . ?
C127 N7 C129 C130 58.6(3) . . . . ?
C127 N7 B7 O8 64.1(3) . . . . ?
C127 N7 B7 O9 -56.5(3) . . . . ?
C127 N7 B7 C103 -174.2(2) . . . . ?
C12 C7 C8 C9 0.1(4) . . . . ?
C12 C7 B2 O1 157.5(3) . . . . ?
C12 C7 B2 O2 -22.0(4) . . . . ?
C53 N3 C51 C52 53.4(3) . . . . ?
C53 N3 C49 C50 -59.5(3) . . . . ?
C53 N3 B4 O6 -70.2(3) . . . . ?
C53 N3 B4 O5 51.4(3) . . . . ?
C53 N3 B4 C25 170.1(2) . . . . ?
C48 N6 C46 C45 58.8(3) . . . . ?
C48 N6 C44 C43 -57.0(3) . . . . ?
C52 N4 C50 C49 -59.7(4) . . . . ?
C52 N4 C54 C53 56.0(4) . . . . ?
C76 N16 C74 C73 -55.8(3) . . . . ?
C76 N16 C78 C77 59.7(4) . . . . ?
C49 N3 C51 C52 -62.2(3) . . . . ?
C49 N3 C53 C54 55.4(3) . . . . ?
C49 N3 B4 O6 49.6(3) . . . . ?
C49 N3 B4 O5 171.2(2) . . . . ?
C49 N3 B4 C25 -70.1(3) . . . . ?
C80 C79 C84 C83 2.6(5) . . . . ?
C80 C79 B16 O15 12.9(4) . . . . ?
C80 C79 B16 O13 140.8(3) . . . . ?
C80 C79 B16 N13 -101.7(3) . . . . ?
C80 C81 C82 C83 2.5(6) . . . . ?
C123 N10 C122 C121 55.6(3) . . . . ?
C123 N10 C126 C125 -63.3(4) . . . . ?
C56 C55 C60 C59 1.9(4) . . . . ?
C56 C55 B14 O16 19.1(4) . . . . ?
C56 C55 B14 O18 147.9(3) . . . . ?
C56 C55 B14 N15 -95.7(3) . . . . ?
C100 N14 C98 C97 -56.8(3) . . . . ?
C100 N14 C101 C102 58.2(4) . . . . ?
C152 N12 C156 C155 59.6(3) . . . . ?
C152 N12 C154 C153 -59.0(3) . . . . ?
C154 N12 C156 C155 -57.5(3) . . . . ?
C154 N12 C152 C151 58.1(3) . . . . ?
C60 C55 C56 C57 -1.7(5) . . . . ?
C60 C55 B14 O16 -160.2(2) . . . . ?
C60 C55 B14 O18 -31.4(4) . . . . ?
C60 C55 B14 N15 84.9(3) . . . . ?
C60 C59 C58 C57 -1.2(6) . . . . ?
C150 C145 B10 O10 -23.4(5) . . . . ?
C150 C145 B10 O12 157.0(3) . . . . ?
C150 C145 C146 C147 0.4(5) . . . . ?
C150 C149 C148 C147 0.0(7) . . . . ?
C22 N2 C20 C19 -56.9(3) . . . . ?
C22 N2 C24 C23 59.9(4) . . . . ?
C32 C31 C36 C35 0.5(4) . . . . ?
C32 C31 B6 O6 142.3(3) . . . . ?
C32 C31 B6 O4 10.9(4) . . . . ?
C32 C31 B6 N5 -102.1(3) . . . . ?
C32 C33 C34 C35 0.7(6) . . . . ?
C6 C1 C2 C3 -0.3(4) . . . . ?
C6 C1 B1 O1 -36.2(4) . . . . ?
C6 C1 B1 O3 -163.6(2) . . . . ?
C6 C1 B1 N1 81.6(3) . . . . ?
C6 C5 C4 C3 0.0(6) . . . . ?
C14 C13 C18 C17 0.3(5) . . . . ?
C14 C13 B3 O3 -165.1(3) . . . . ?
C14 C13 B3 O2 14.4(4) . . . . ?
C9 C10 C11 C12 0.3(6) . . . . ?
B3 O3 B1 O1 -6.2(4) . . . . ?
B3 O3 B1 N1 -120.3(2) . . . . ?
B3 O3 B1 C1 121.3(3) . . . . ?
B3 O2 B2 O1 1.7(4) . . . . ?
B3 O2 B2 C7 -178.9(2) . . . . ?
B3 C13 C18 C17 -177.6(3) . . . . ?
B3 C13 C14 C15 177.9(3) . . . . ?
C108 C103 B7 O8 -149.2(3) . . . . ?
C108 C103 B7 O9 -16.9(4) . . . . ?
C108 C103 B7 N7 94.3(3) . . . . ?
C108 C103 C104 C105 -1.9(5) . . . . ?
C36 C31 C32 C33 0.0(4) . . . . ?
C36 C31 B6 O6 -29.9(4) . . . . ?
C36 C31 B6 O4 -161.3(2) . . . . ?
C36 C31 B6 N5 85.8(3) . . . . ?
C36 C35 C34 C33 -0.2(6) . . . . ?
C30 C25 B4 O6 148.7(3) . . . . ?
C30 C25 B4 O5 17.0(4) . . . . ?
C30 C25 B4 N3 -96.1(3) . . . . ?
C30 C25 C26 C27 0.1(5) . . . . ?
C30 C29 C28 C27 0.8(6) . . . . ?
C98 N14 C100 C99 59.8(3) . . . . ?
C98 N14 C101 C102 -57.8(4) . . . . ?
C132 N8 C130 C129 59.4(4) . . . . ?
C132 N8 C128 C127 -57.2(4) . . . . ?
C84 C79 C80 C81 -0.6(5) . . . . ?
C84 C79 B16 O15 -165.7(3) . . . . ?
C84 C79 B16 O13 -37.8(4) . . . . ?
C84 C79 B16 N13 79.7(3) . . . . ?
C84 C83 C82 C81 -0.6(6) . . . . ?
C62 C61 B13 O18 -13.9(5) . . . . ?
C62 C61 B13 O17 165.0(3) . . . . ?
C62 C61 C66 C65 -1.0(5) . . . . ?
C62 C63 C64 C65 0.8(7) . . . . ?
C74 N16 C76 C75 60.6(3) . . . . ?
C74 N16 C78 C77 -56.2(4) . . . . ?
C90 C85 C86 C87 0.5(5) . . . . ?
C90 C85 B17 O15 -165.0(3) . . . . ?
C90 C85 B17 O14 14.1(4) . . . . ?
C125 N9 C124 C123 -62.2(3) . . . . ?
C125 N9 C121 C122 54.8(3) . . . . ?
C125 N9 B8 O8 -52.0(3) . . . . ?
C125 N9 B8 O7 -173.2(2) . . . . ?
C125 N9 B8 C109 74.5(3) . . . . ?
C125 N9 B8 C1A 47.6(5) . . . . ?
C96 C91 C92 C93 0.9(5) . . . . ?
C96 C91 B18 O13 -20.7(5) . . . . ?
C96 C91 B18 O14 159.2(3) . . . . ?
C96 C95 C94 C93 -0.1(7) . . . . ?
C109 C114 C113 C112 0.2(7) . . . . ?
C109 C110 C111 C112 0.4(8) . . . . ?
C20 N2 C22 C21 62.5(3) . . . . ?
C20 N2 C24 C23 -55.8(4) . . . . ?
B5 O4 B6 O6 6.6(4) . . . . ?
B5 O4 B6 N5 -106.3(2) . . . . ?
B5 O4 B6 C31 136.3(2) . . . . ?
B5 O5 B4 O6 6.1(4) . . . . ?
B5 O5 B4 N3 -107.8(2) . . . . ?
B5 O5 B4 C25 135.9(2) . . . . ?
B5 C37 C38 C39 179.1(3) . . . . ?
B5 C37 C42 C41 -178.9(3) . . . . ?
B17 O15 B16 O13 -3.2(4) . . . . ?
B17 O15 B16 N13 -118.1(3) . . . . ?
B17 O15 B16 C79 123.9(3) . . . . ?
B17 O14 B18 O13 3.0(4) . . . . ?
B17 O14 B18 C91 -176.9(3) . . . . ?
B17 C85 C86 C87 -176.2(3) . . . . ?
B17 C85 C90 C89 176.1(3) . . . . ?
B2 O1 B1 O3 7.9(4) . . . . ?
B2 O1 B1 N1 121.1(3) . . . . ?
B2 O1 B1 C1 -118.5(3) . . . . ?
B2 O2 B3 O3 0.1(4) . . . . ?
B2 O2 B3 C13 -179.4(2) . . . . ?
B2 C7 C8 C9 -178.9(3) . . . . ?
B2 C7 C12 C11 179.8(3) . . . . ?
C129 N7 C131 C132 59.9(3) . . . . ?
C129 N7 C127 C128 -56.9(3) . . . . ?
C129 N7 B7 O8 -55.7(3) . . . . ?
C129 N7 B7 O9 -176.3(2) . . . . ?
C129 N7 B7 C103 66.1(3) . . . . ?
C68 C67 B15 O16 13.0(4) . . . . ?
C68 C67 B15 O17 -168.4(3) . . . . ?
C68 C67 C72 C71 -1.9(5) . . . . ?
C68 C69 C70 C71 -2.0(8) . . . . ?
B4 O6 B6 O4 0.6(4) . . . . ?
B4 O6 B6 N5 112.2(2) . . . . ?
B4 O6 B6 C31 -129.2(3) . . . . ?
B4 O5 B5 O4 0.7(4) . . . . ?
B4 O5 B5 C37 -179.9(2) . . . . ?
B4 N3 C51 C52 174.6(2) . . . . ?
B4 N3 C53 C54 177.8(2) . . . . ?
B4 N3 C49 C50 179.3(2) . . . . ?
B4 C25 C30 C29 -174.7(3) . . . . ?
B4 C25 C26 C27 175.0(3) . . . . ?
C38 C37 B5 O4 -4.8(4) . . . . ?
C38 C37 B5 O5 175.7(3) . . . . ?
C38 C37 C42 C41 1.7(5) . . . . ?
B9 O9 B7 O8 -7.1(4) . . . . ?
B9 O9 B7 N7 106.6(2) . . . . ?
B9 O9 B7 C103 -138.7(2) . . . . ?
B9 O7 B8 O8 -0.9(4) . . . . ?
B9 O7 B8 N9 112.7(3) . . . . ?
B9 O7 B8 C109 -133.2(3) . . . . ?
B9 O7 B8 C1A -125.9(6) . . . . ?
B9 C115 C120 C119 175.2(14) . . . . ?
B9 C115 C116 C117 -175.3(14) . . . . ?
B9 C1G C1L C1K 178.7(8) . . . . ?
B9 C1G C1H C1I -178.7(8) . . . . ?
B7 O8 B8 O7 -1.5(4) . . . . ?
B7 O8 B8 N9 -114.2(3) . . . . ?
B7 O8 B8 C109 125.2(3) . . . . ?
B7 O8 B8 C1A 140.6(5) . . . . ?
B7 O9 B9 O7 5.2(4) . . . . ?
B7 O9 B9 C115 -176.4(9) . . . . ?
B7 O9 B9 C1G -171.6(5) . . . . ?
B7 N7 C131 C132 -176.9(2) . . . . ?
B7 N7 C127 C128 -179.0(2) . . . . ?
B7 N7 C129 C130 179.5(3) . . . . ?
B7 C103 C108 C107 176.7(3) . . . . ?
B7 C103 C104 C105 -177.9(3) . . . . ?
C101 N14 C100 C99 -56.5(3) . . . . ?
C101 N14 C98 C97 59.9(3) . . . . ?
B10 O10 B11 O11 3.6(4) . . . . ?
B10 O10 B11 N11 116.2(3) . . . . ?
B10 O10 B11 C133 -125.8(3) . . . . ?
B10 O12 B12 O11 2.6(4) . . . . ?
B10 O12 B12 C139 -174.8(3) . . . . ?
B10 C145 C150 C149 178.9(3) . . . . ?
B10 C145 C146 C147 -179.3(3) . . . . ?
B14 O16 B15 O17 -2.8(4) . . . . ?
B14 O16 B15 C67 175.8(2) . . . . ?
B14 O18 B13 O17 -2.9(4) . . . . ?
B14 O18 B13 C61 176.1(3) . . . . ?
B14 N15 C77 C78 -179.3(2) . . . . ?
B14 N15 C75 C76 -178.8(2) . . . . ?
B14 N15 C73 C74 -175.6(2) . . . . ?
B14 C55 C56 C57 178.9(3) . . . . ?
B14 C55 C60 C59 -178.8(3) . . . . ?
C26 C25 C30 C29 0.2(5) . . . . ?
C26 C25 B4 O6 -25.9(4) . . . . ?
C26 C25 B4 O5 -157.7(3) . . . . ?
C26 C25 B4 N3 89.3(3) . . . . ?
B16 O15 B17 O14 -1.9(4) . . . . ?
B16 O15 B17 C85 177.2(2) . . . . ?
B16 O13 B18 O14 -8.7(4) . . . . ?
B16 O13 B18 C91 171.2(3) . . . . ?
B16 N13 C99 C100 -179.3(2) . . . . ?
B16 N13 C102 C101 179.0(2) . . . . ?
B16 N13 C97 C98 -176.4(2) . . . . ?
B16 C79 C80 C81 -179.3(3) . . . . ?
B16 C79 C84 C83 -178.7(3) . . . . ?
B6 O6 B4 O5 -6.6(4) . . . . ?
B6 O6 B4 N3 106.3(3) . . . . ?
B6 O6 B4 C25 -136.4(3) . . . . ?
B6 O4 B5 O5 -7.4(4) . . . . ?
B6 O4 B5 C37 173.2(2) . . . . ?
B6 N5 C45 C46 -179.6(2) . . . . ?
B6 N5 C43 C44 -179.1(2) . . . . ?
B6 N5 C47 C48 -179.7(2) . . . . ?
B6 C31 C32 C33 -172.6(3) . . . . ?
B6 C31 C36 C35 173.1(3) . . . . ?
C78 N16 C76 C75 -55.7(3) . . . . ?
C78 N16 C74 C73 60.5(3) . . . . ?
B11 O10 B10 O12 -4.4(4) . . . . ?
B11 O10 B10 C145 176.0(3) . . . . ?
B11 O11 B12 O12 -3.2(4) . . . . ?
B11 O11 B12 C139 174.1(3) . . . . ?
B11 N11 C155 C156 -179.5(2) . . . . ?
B11 N11 C151 C152 -178.4(2) . . . . ?
B11 N11 C153 C154 177.9(2) . . . . ?
B11 C133 C138 C137 -176.4(3) . . . . ?
B11 C133 C134 C135 177.3(3) . . . . ?
C92 C91 C96 C95 -0.9(5) . . . . ?
C92 C91 B18 O13 161.6(3) . . . . ?
C92 C91 B18 O14 -18.6(4) . . . . ?
C92 C93 C94 C95 0.1(7) . . . . ?
B12 O11 B11 O10 0.2(4) . . . . ?
B12 O11 B11 N11 -113.2(3) . . . . ?
B12 O11 B11 C133 129.0(3) . . . . ?
B12 O12 B10 O10 1.2(4) . . . . ?
B12 O12 B10 C145 -179.2(3) . . . . ?
B12 C139 C144 C143 178.3(4) . . . . ?
B12 C139 C140 C141 -176.2(4) . . . . ?
B1 O1 B2 O2 -6.1(4) . . . . ?
B1 O1 B2 C7 174.5(2) . . . . ?
B1 O3 B3 O2 2.5(4) . . . . ?
B1 O3 B3 C13 -178.0(2) . . . . ?
B1 N1 C21 C22 -176.9(2) . . . . ?
B1 N1 C19 C20 -176.0(2) . . . . ?
B1 N1 C23 C24 -179.8(3) . . . . ?
B1 C1 C2 C3 -179.5(3) . . . . ?
B1 C1 C6 C5 -179.0(3) . . . . ?
C87 C88 C89 C90 1.1(7) . . . . ?
C17 C16 C15 C14 0.9(7) . . . . ?
C59 C58 C57 C56 1.4(6) . . . . ?
C42 C37 B5 O4 175.7(3) . . . . ?
C42 C37 B5 O5 -3.8(4) . . . . ?
C42 C37 C38 C39 -1.4(5) . . . . ?
C42 C41 C40 C39 0.1(7) . . . . ?
B15 O16 B14 O18 3.1(4) . . . . ?
B15 O16 B14 N15 -110.5(3) . . . . ?
B15 O16 B14 C55 131.5(3) . . . . ?
B15 O17 B13 O18 3.3(4) . . . . ?
B15 O17 B13 C61 -175.6(3) . . . . ?
B15 C67 C68 C69 -176.9(3) . . . . ?
B15 C67 C72 C71 175.6(3) . . . . ?
C146 C145 C150 C149 -0.8(5) . . . . ?
C146 C145 B10 O10 156.3(3) . . . . ?
C146 C145 B10 O12 -23.3(4) . . . . ?
B13 O18 B14 O16 -0.3(4) . . . . ?
B13 O18 B14 N15 112.9(3) . . . . ?
B13 O18 B14 C55 -128.2(3) . . . . ?
B13 O17 B15 O16 -0.5(4) . . . . ?
B13 O17 B15 C67 -179.1(3) . . . . ?
B13 C61 C62 C63 -178.0(3) . . . . ?
B13 C61 C66 C65 177.6(3) . . . . ?
C126 N10 C122 C121 -59.5(3) . . . . ?
C126 N10 C123 C124 53.8(3) . . . . ?
C66 C61 C62 C63 0.6(5) . . . . ?
C66 C61 B13 O18 167.5(3) . . . . ?
C66 C61 B13 O17 -13.5(4) . . . . ?
C50 N4 C52 C51 53.9(3) . . . . ?
C50 N4 C54 C53 -61.4(4) . . . . ?
B18 O13 B16 O15 8.6(4) . . . . ?
B18 O13 B16 N13 122.2(3) . . . . ?
B18 O13 B16 C79 -118.1(3) . . . . ?
B18 O14 B17 O15 2.3(4) . . . . ?
B18 O14 B17 C85 -176.8(3) . . . . ?
B18 C91 C96 C95 -178.7(3) . . . . ?
B18 C91 C92 C93 178.7(3) . . . . ?
C104 C103 C108 C107 0.6(5) . . . . ?
C104 C103 B7 O8 26.7(4) . . . . ?
C104 C103 B7 O9 158.9(3) . . . . ?
C104 C103 B7 N7 -89.8(3) . . . . ?
C130 N8 C132 C131 -57.1(3) . . . . ?
C130 N8 C128 C127 59.7(4) . . . . ?
C54 N4 C52 C51 -62.6(3) . . . . ?
C54 N4 C50 C49 56.8(4) . . . . ?
B8 O8 B7 O9 5.2(4) . . . . ?
B8 O8 B7 N7 -106.4(3) . . . . ?
B8 O8 B7 C103 135.8(3) . . . . ?
B8 O7 B9 O9 -1.0(4) . . . . ?
B8 O7 B9 C115 -179.2(10) . . . . ?
B8 O7 B9 C1G 176.1(5) . . . . ?
B8 N9 C124 C123 175.1(2) . . . . ?
B8 N9 C121 C122 178.4(2) . . . . ?
B8 N9 C125 C126 174.6(3) . . . . ?
B8 C109 C114 C113 177.2(4) . . . . ?
B8 C109 C110 C111 -177.7(4) . . . . ?
B8 C1A C1B C1C -177.7(9) . . . . ?
B8 C1A C1F C1E 177.2(10) . . . . ?
C144 C139 B12 O11 -173.9(3) . . . . ?
C144 C139 B12 O12 3.4(5) . . . . ?
C144 C139 C140 C141 0.8(6) . . . . ?
C144 C143 C142 C141 0.1(9) . . . . ?
C140 C139 B12 O11 2.9(5) . . . . ?
C140 C139 B12 O12 -179.7(3) . . . . ?
C140 C139 C144 C143 1.3(6) . . . . ?
C24 N2 C22 C21 -54.3(3) . . . . ?
C24 N2 C20 C19 59.6(4) . . . . ?
C72 C67 C68 C69 0.7(5) . . . . ?
C72 C67 B15 O16 -164.4(3) . . . . ?
C72 C67 B15 O17 14.2(5) . . . . ?
C29 C28 C27 C26 -0.5(6) . . . . ?
C128 N8 C132 C131 60.0(3) . . . . ?
C128 N8 C130 C129 -57.5(4) . . . . ?
C63 C64 C65 C66 -1.3(7) . . . . ?
C149 C148 C147 C146 -0.3(7) . . . . ?
C107 C106 C105 C104 -0.7(7) . . . . ?
C105 C106 C107 C108 -0.5(6) . . . . ?
C114 C109 B8 O8 -147.6(3) . . . . ?
C114 C109 B8 O7 -16.5(4) . . . . ?
C114 C109 B8 N9 93.9(4) . . . . ?
C114 C109 C110 C111 -1.7(6) . . . . ?
C41 C40 C39 C38 0.1(7) . . . . ?
C69 C70 C71 C72 0.8(9) . . . . ?
C110 C109 B8 O8 28.1(5) . . . . ?
C110 C109 B8 O7 159.2(3) . . . . ?
C110 C109 B8 N9 -90.4(4) . . . . ?
C110 C109 C114 C113 1.4(6) . . . . ?
C143 C142 C141 C140 1.9(9) . . . . ?
C111 C112 C113 C114 -1.5(9) . . . . ?
C113 C112 C111 C110 1.2(9) . . . . ?
C1A C1B C1C C1D 0.0 . . . . ?
C1B C1A C1F C1E 0.0 . . . . ?
C1B C1C C1D C1E 0.0 . . . . ?
C1C C1D C1E C1F 0.0 . . . . ?
C1D C1E C1F C1A 0.0 . . . . ?
C1F C1A C1B C1C 0.0 . . . . ?
C1G C1L C1K C1J 0.0 . . . . ?
C1L C1G C1H C1I 0.0 . . . . ?
C1L C1K C1J C1I 0.0 . . . . ?
C1K C1J C1I C1H 0.0 . . . . ?
C1J C1I C1H C1G 0.0 . . . . ?
C1H C1G C1L C1K 0.0 . . . . ?

_olex2_date_sample_data_collection 2021-11-19
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.221
_oxdiff_exptl_absorpt_empirical_full_min 0.730
####################################################################### 
# 
# 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_p-ome
_database_code_depnum_ccdc_archive 'CCDC 2131639'
loop_
_audit_author_name
_audit_author_address
'Subhrajyoti Bhandary'
;Ghent University
Belgium
;
_audit_update_record             
;
2021-12-29 deposited with the CCDC.	2022-02-03 downloaded from the CCDC.
;
_audit_creation_date             2021-12-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H33 B3 N2 O6'
_chemical_formula_sum            'C27 H33 B3 N2 O6'
_chemical_formula_weight         513.98
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H16 B3 O3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   11.81600(10)
_cell_length_b                   12.7112(2)
_cell_length_c                   18.3186(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.2500(10)
_cell_angle_gamma                90
_cell_volume                     2707.46(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8008
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      73.6510
_cell_measurement_theta_min      4.1280
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.884
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77931
_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    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26173
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.906
_diffrn_reflns_theta_min         4.142
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      290(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -86.00  -6.00   1.00    5.00    --  -41.41 125.00  60.00   80
  2  ω    -70.00  32.00   1.00    5.00    --  -41.41  57.00 -60.00  102
  3  ω      6.00  82.00   1.00    5.00    --   41.41 -99.00  60.00   76
  4  ω     27.00  97.00   1.00    5.00    --   41.41-125.00 -90.00   70
  5  ω     33.00 132.00   1.00   14.00    --  106.28 -45.00 -60.00   99
  6  ω    103.00 178.00   1.00   14.00    --  106.28  77.00 -30.00   75
  7  ω     34.00 135.00   1.00   14.00    --  106.28 -61.00-180.00  101
  8  ω    103.00 178.00   1.00   14.00    --  106.28  77.00  90.00   75
  9  ω     77.00 178.00   1.00   14.00    --  106.28  61.00-180.00  101
 10  ω     54.00 178.00   1.00   14.00    --  106.28  15.00 -90.00  124
 11  ω   -114.00 -13.00   1.00    5.00    --  -41.41 -57.00  60.00  101
 12  ω   -114.00 -13.00   1.00    5.00    --  -41.41 -57.00 -30.00  101
 13  ω     13.00 114.00   1.00    5.00    --   41.41  57.00-180.00  101
 14  ω     77.00 178.00   1.00   14.00    --  106.28  61.00 -60.00  101
 15  ω     78.00 178.00   1.00   14.00    --  106.28  30.00  60.00  100
 16  ω     77.00 178.00   1.00   14.00    --  106.28  61.00 120.00  101
 17  ω     33.00  58.00   1.00   14.00    --  106.28-125.00  30.00   25
 18  ω     33.00 112.00   1.00   14.00    --  106.28-125.00-180.00   79
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0793164000
_diffrn_orient_matrix_UB_12      0.0936069000
_diffrn_orient_matrix_UB_13      -0.0270060000
_diffrn_orient_matrix_UB_21      0.0501262000
_diffrn_orient_matrix_UB_22      0.0046424000
_diffrn_orient_matrix_UB_23      -0.0720240000
_diffrn_orient_matrix_UB_31      -0.0935655000
_diffrn_orient_matrix_UB_32      -0.0768427000
_diffrn_orient_matrix_UB_33      -0.0372210000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3912
_reflns_number_total             5430
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.036
_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     396
_refine_ls_number_reflns         5430
_refine_ls_number_restraints     315
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0534
_refine_ls_restrained_S_all      1.071
_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)+(0.0821P)²+0.4456P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1477
_refine_ls_wR_factor_ref         0.1672
_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
 O6A-C7A \\sim O6-C7
 with sigma of 0.02
 C1A-B1 \\sim C1-B1
 with sigma of 0.02
 O6A-C4A \\sim O6-C4
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim C6 \\sim O6 \\sim C2 \\sim C5 \\sim C4 \\sim C3 \\sim C7 \\sim C1A
\\sim C6A \\sim C5A \\sim C4A \\sim C3A \\sim C2A \\sim O6A \\sim C7A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
B1 \\sim N1 \\sim C22 \\sim C23 \\sim N2 \\sim C25 \\sim C24 \\sim C27 \\sim
C26: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(C5A)=Sof(H5A)=Sof(C4A)=Sof(C3A)=Sof(H3A)=Sof(C2A)=Sof(H2A)=Sof(C1A)=
 Sof(C6A)=Sof(H6A)=Sof(O6A)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=1-FVAR(1)
 Sof(O6)=Sof(C5)=Sof(H5)=Sof(C4)=Sof(C3)=Sof(H3)=Sof(C2)=Sof(H2)=Sof(C1)=
 Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C24(H24A,H24B), C22(H22A,H22B), C25(H25A,H25B), C27(H27A,
 H27B), C23(H23A,H23B)
5.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C19(H19), C9(H9), C16(H16), C13(H13), C10(H10), C17(H17), C5(H5),
 C3(H3), C2(H2), C6(H6), C12(H12), C5A(H5A), C3A(H3A), C2A(H2A), C6A(H6A)
5.c Fitted hexagon refined as free rotating group:
 C5(C4,C3,C2,C1,C6), C5A(C4A,C3A,C2A,C1A,C6A)
5.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C14(H14A,H14B,H14C), C7(H7A,H7B,H7C), C7A(H7AA,H7AB,H7AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O3 O 0.39949(10) 0.61617(10) 0.34285(6) 0.0659(3) Uani 1 1 d . . . . .
O1 O 0.35685(10) 0.65694(10) 0.21462(6) 0.0648(3) Uani 1 1 d . . . . .
O2 O 0.24576(11) 0.52573(10) 0.26834(6) 0.0673(3) Uani 1 1 d . . . . .
O4 O 0.79532(14) 0.96530(14) 0.33596(9) 0.0963(5) Uani 1 1 d . . . . .
N1 N 0.14369(13) 0.64662(13) 0.17305(9) 0.0675(4) Uani 1 1 d . U . . .
C15 C 0.52189(14) 0.75335(13) 0.29453(9) 0.0554(4) Uani 1 1 d . . . . .
C8 C 0.27353(15) 0.50082(13) 0.40718(9) 0.0584(4) Uani 1 1 d . . . . .
C20 C 0.55769(16) 0.80636(14) 0.23688(10) 0.0616(4) Uani 1 1 d . . . . .
H20 H 0.519832 0.793320 0.188735 0.074 Uiso 1 1 calc R U . . .
C18 C 0.70435(16) 0.89827(15) 0.31804(11) 0.0679(5) Uani 1 1 d . . . . .
O5 O 0.18155(19) 0.3936(2) 0.60362(9) 0.1308(8) Uani 1 1 d . . . . .
C19 C 0.64756(16) 0.87818(15) 0.24749(10) 0.0668(5) Uani 1 1 d . . . . .
H19 H 0.669005 0.912305 0.207153 0.080 Uiso 1 1 calc R U . . .
C9 C 0.17500(17) 0.44147(17) 0.40517(10) 0.0714(5) Uani 1 1 d . . . . .
H9 H 0.129872 0.426598 0.359368 0.086 Uiso 1 1 calc R U . . .
C16 C 0.58098(18) 0.77716(18) 0.36529(10) 0.0753(5) Uani 1 1 d . . . . .
H16 H 0.559837 0.743373 0.405850 0.090 Uiso 1 1 calc R U . . .
N2 N -0.04362(19) 0.75364(19) 0.13335(15) 0.1091(7) Uani 1 1 d . U . . .
C13 C 0.33931(19) 0.51890(18) 0.47669(11) 0.0782(6) Uani 1 1 d . . . . .
H13 H 0.406245 0.558540 0.480364 0.094 Uiso 1 1 calc R U . . .
C10 C 0.14067(19) 0.40311(19) 0.46890(12) 0.0821(6) Uani 1 1 d . . . . .
H10 H 0.073744 0.363556 0.465623 0.099 Uiso 1 1 calc R U . . .
C17 C 0.66917(19) 0.84857(19) 0.37734(11) 0.0839(6) Uani 1 1 d . . . . .
H17 H 0.705475 0.863671 0.425514 0.101 Uiso 1 1 calc R U . . .
B2 B 0.30697(17) 0.54806(15) 0.33540(11) 0.0569(4) Uani 1 1 d . . . . .
B3 B 0.42164(16) 0.67216(15) 0.28180(11) 0.0562(4) Uani 1 1 d . . . . .
C11 C 0.2071(2) 0.4245(2) 0.53681(12) 0.0876(7) Uani 1 1 d . . . . .
O6 O 0.3671(3) 0.2999(3) -0.0347(2) 0.1073(11) Uani 0.652(5) 1 d D U P A 1
C26 C 0.04023(18) 0.5779(2) 0.16607(16) 0.0959(8) Uani 1 1 d . U . . .
H26A H 0.038551 0.543319 0.213081 0.115 Uiso 1 1 calc R U . . .
H26B H 0.043957 0.523983 0.129077 0.115 Uiso 1 1 calc R U . . .
C24 C 0.1407(2) 0.6972(2) 0.09912(13) 0.0904(7) Uani 1 1 d . U . . .
H24A H 0.145123 0.643519 0.062084 0.109 Uiso 1 1 calc R U . . .
H24B H 0.206472 0.743467 0.101194 0.109 Uiso 1 1 calc R U . . .
B1 B 0.26643(18) 0.57720(18) 0.20079(11) 0.0635(5) Uani 1 1 d D U . . .
C5 C 0.2674(3) 0.3266(2) 0.07138(19) 0.0706(10) Uani 0.652(5) 1 d G U P A 1
H5 H 0.238964 0.258232 0.068221 0.085 Uiso 0.652(5) 1 calc R U P A 1
C4 C 0.3336(3) 0.3619(3) 0.02073(17) 0.0817(10) Uani 0.652(5) 1 d DG U P A 1
C3 C 0.3760(4) 0.4642(3) 0.0254(3) 0.0915(12) Uani 0.652(5) 1 d G U P A 1
H3 H 0.420301 0.487772 -0.008440 0.110 Uiso 0.652(5) 1 calc R U P A 1
C2 C 0.3523(6) 0.5311(3) 0.0808(4) 0.0862(12) Uani 0.652(5) 1 d G U P A 1
H2 H 0.380703 0.599462 0.083975 0.103 Uiso 0.652(5) 1 calc R U P A 1
C1 C 0.2861(6) 0.4958(4) 0.1315(3) 0.0715(13) Uani 0.652(5) 1 d DG U P A 1
C6 C 0.2436(4) 0.3935(3) 0.1267(2) 0.0639(8) Uani 0.652(5) 1 d G U P A 1
H6 H 0.199365 0.369926 0.160637 0.077 Uiso 0.652(5) 1 calc R U P A 1
C12 C 0.3082(2) 0.4797(2) 0.54038(12) 0.0996(8) Uani 1 1 d . . . . .
H12 H 0.355606 0.490629 0.585988 0.120 Uiso 1 1 calc R U . . .
C22 C 0.1319(2) 0.7320(2) 0.22681(15) 0.1013(7) Uani 1 1 d . U . . .
H22A H 0.197341 0.779138 0.230720 0.122 Uiso 1 1 calc R U . . .
H22B H 0.131800 0.701685 0.275374 0.122 Uiso 1 1 calc R U . . .
C21 C 0.8376(2) 1.0179(2) 0.27852(16) 0.1038(8) Uani 1 1 d . . . . .
H21A H 0.860221 0.967188 0.245050 0.156 Uiso 1 1 calc R U . . .
H21B H 0.902848 1.060019 0.299362 0.156 Uiso 1 1 calc R U . . .
H21C H 0.778498 1.062394 0.252057 0.156 Uiso 1 1 calc R U . . .
C25 C 0.0294(2) 0.7604(2) 0.07720(16) 0.1082(9) Uani 1 1 d . U . . .
H25A H 0.048408 0.833555 0.070204 0.130 Uiso 1 1 calc R U . . .
H25B H -0.012469 0.734081 0.030411 0.130 Uiso 1 1 calc R U . . .
C27 C -0.0692(2) 0.6432(2) 0.1435(2) 0.1169(10) Uani 1 1 d . U . . .
H27A H -0.112755 0.615516 0.097615 0.140 Uiso 1 1 calc R U . . .
H27B H -0.116552 0.637003 0.181470 0.140 Uiso 1 1 calc R U . . .
C23 C 0.0219(3) 0.7939(3) 0.20272(19) 0.1149(9) Uani 1 1 d . U . . .
H23A H -0.024793 0.789872 0.241126 0.138 Uiso 1 1 calc R U . . .
H23B H 0.040702 0.867239 0.196420 0.138 Uiso 1 1 calc R U . . .
C14 C 0.0811(3) 0.3307(4) 0.60245(18) 0.1547(16) Uani 1 1 d . . . . .
H14A H 0.088175 0.266807 0.575691 0.232 Uiso 1 1 calc R U . . .
H14B H 0.014641 0.368897 0.578511 0.232 Uiso 1 1 calc R U . . .
H14C H 0.072861 0.314105 0.652368 0.232 Uiso 1 1 calc R U . . .
C7 C 0.3217(4) 0.1966(4) -0.0443(2) 0.0995(13) Uani 0.652(5) 1 d D U P A 1
H7A H 0.349156 0.163207 -0.084807 0.149 Uiso 0.652(5) 1 calc R U P A 1
H7B H 0.239276 0.199892 -0.054858 0.149 Uiso 0.652(5) 1 calc R U P A 1
H7C H 0.346055 0.156869 0.000279 0.149 Uiso 0.652(5) 1 calc R U P A 1
C5A C 0.2275(6) 0.3254(5) 0.0912(4) 0.0771(18) Uani 0.348(5) 1 d G U P A 2
H5A H 0.187807 0.262503 0.092720 0.093 Uiso 0.348(5) 1 calc R U P A 2
C4A C 0.2915(6) 0.3426(5) 0.0356(3) 0.0777(17) Uani 0.348(5) 1 d DG U P A 2
C3A C 0.3509(8) 0.4366(6) 0.0333(4) 0.0815(17) Uani 0.348(5) 1 d G U P A 2
H3A H 0.393634 0.448078 -0.003941 0.098 Uiso 0.348(5) 1 calc R U P A 2
C2A C 0.3463(11) 0.5134(6) 0.0867(6) 0.0779(18) Uani 0.348(5) 1 d G U P A 2
H2A H 0.386018 0.576302 0.085183 0.093 Uiso 0.348(5) 1 calc R U P A 2
C1A C 0.2824(12) 0.4962(7) 0.1423(6) 0.0557(15) Uani 0.348(5) 1 d DG U P A 2
C6A C 0.2230(9) 0.4022(7) 0.1446(4) 0.0804(18) Uani 0.348(5) 1 d G U P A 2
H6A H 0.180192 0.390729 0.181846 0.096 Uiso 0.348(5) 1 calc R U P A 2
O6A O 0.2986(5) 0.2621(5) -0.0131(3) 0.0988(17) Uani 0.348(5) 1 d D U P A 2
C7A C 0.3549(9) 0.2763(9) -0.0739(5) 0.102(3) Uani 0.348(5) 1 d D U P A 2
H7AA H 0.341011 0.216419 -0.106161 0.152 Uiso 0.348(5) 1 calc R U P A 2
H7AB H 0.436023 0.283631 -0.056376 0.152 Uiso 0.348(5) 1 calc R U P A 2
H7AC H 0.326002 0.338528 -0.100561 0.152 Uiso 0.348(5) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O3 B2 1.382(2) . ?
O3 B3 1.389(2) . ?
O1 B3 1.343(2) . ?
O1 B1 1.462(2) . ?
O2 B2 1.340(2) . ?
O2 B1 1.458(2) . ?
O4 C18 1.365(2) . ?
O4 C21 1.411(3) . ?
N1 C26 1.490(2) . ?
N1 C24 1.494(2) . ?
N1 B1 1.696(3) . ?
N1 C22 1.489(3) . ?
C15 C20 1.381(2) . ?
C15 C16 1.392(3) . ?
C15 B3 1.557(2) . ?
C8 C9 1.382(3) . ?
C8 C13 1.388(3) . ?
C8 B2 1.559(3) . ?
C20 H20 0.9300 . ?
C20 C19 1.388(2) . ?
C18 C19 1.370(3) . ?
C18 C17 1.383(3) . ?
O5 C11 1.369(3) . ?
O5 C14 1.429(4) . ?
C19 H19 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.391(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.370(3) . ?
N2 C25 1.458(4) . ?
N2 C27 1.455(4) . ?
N2 C23 1.458(4) . ?
C13 H13 0.9300 . ?
C13 C12 1.378(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.375(3) . ?
C17 H17 0.9300 . ?
C11 C12 1.377(3) . ?
O6 C4 1.398(4) . ?
O6 C7 1.416(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.531(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.532(4) . ?
B1 C1 1.686(3) . ?
B1 C1A 1.521(5) . ?
C5 H5 0.9300 . ?
C5 C4 1.3900 . ?
C5 C6 1.3900 . ?
C4 C3 1.3900 . ?
C3 H3 0.9300 . ?
C3 C2 1.3900 . ?
C2 H2 0.9300 . ?
C2 C1 1.3900 . ?
C1 C6 1.3900 . ?
C6 H6 0.9300 . ?
C12 H12 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.516(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C5A H5A 0.9300 . ?
C5A C4A 1.3900 . ?
C5A C6A 1.3900 . ?
C4A C3A 1.3900 . ?
C4A O6A 1.369(6) . ?
C3A H3A 0.9300 . ?
C3A C2A 1.3900 . ?
C2A H2A 0.9300 . ?
C2A C1A 1.3900 . ?
C1A C6A 1.3900 . ?
C6A H6A 0.9300 . ?
O6A C7A 1.406(10) . ?
C7A H7AA 0.9600 . ?
C7A H7AB 0.9600 . ?
C7A H7AC 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B2 O3 B3 120.04(14) . . ?
B3 O1 B1 122.60(14) . . ?
B2 O2 B1 122.56(14) . . ?
C18 O4 C21 118.99(18) . . ?
C26 N1 C24 106.74(17) . . ?
C26 N1 B1 111.43(15) . . ?
C24 N1 B1 112.11(15) . . ?
C22 N1 C26 108.23(19) . . ?
C22 N1 C24 107.21(19) . . ?
C22 N1 B1 110.89(16) . . ?
C20 C15 C16 115.78(16) . . ?
C20 C15 B3 122.49(15) . . ?
C16 C15 B3 121.73(16) . . ?
C9 C8 C13 116.52(17) . . ?
C9 C8 B2 121.77(16) . . ?
C13 C8 B2 121.69(17) . . ?
C15 C20 H20 118.5 . . ?
C15 C20 C19 123.01(16) . . ?
C19 C20 H20 118.5 . . ?
O4 C18 C19 125.15(17) . . ?
O4 C18 C17 115.47(17) . . ?
C19 C18 C17 119.38(17) . . ?
C11 O5 C14 117.5(2) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 C20 119.27(17) . . ?
C18 C19 H19 120.4 . . ?
C8 C9 H9 118.7 . . ?
C8 C9 C10 122.62(18) . . ?
C10 C9 H9 118.7 . . ?
C15 C16 H16 118.8 . . ?
C17 C16 C15 122.36(18) . . ?
C17 C16 H16 118.8 . . ?
C27 N2 C25 108.1(3) . . ?
C27 N2 C23 108.5(2) . . ?
C23 N2 C25 107.7(2) . . ?
C8 C13 H13 119.1 . . ?
C12 C13 C8 121.8(2) . . ?
C12 C13 H13 119.1 . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 119.1(2) . . ?
C11 C10 H10 120.5 . . ?
C18 C17 H17 119.9 . . ?
C16 C17 C18 120.16(18) . . ?
C16 C17 H17 119.9 . . ?
O3 B2 C8 118.22(15) . . ?
O2 B2 O3 120.76(16) . . ?
O2 B2 C8 121.00(16) . . ?
O3 B3 C15 117.79(15) . . ?
O1 B3 O3 120.37(15) . . ?
O1 B3 C15 121.83(16) . . ?
O5 C11 C10 124.9(2) . . ?
O5 C11 C12 115.5(2) . . ?
C10 C11 C12 119.63(19) . . ?
C4 O6 C7 117.5(4) . . ?
N1 C26 H26A 109.6 . . ?
N1 C26 H26B 109.6 . . ?
N1 C26 C27 110.25(19) . . ?
H26A C26 H26B 108.1 . . ?
C27 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
N1 C24 H24A 109.6 . . ?
N1 C24 H24B 109.6 . . ?
N1 C24 C25 110.12(19) . . ?
H24A C24 H24B 108.1 . . ?
C25 C24 H24A 109.6 . . ?
C25 C24 H24B 109.6 . . ?
O1 B1 N1 104.52(15) . . ?
O1 B1 C1 111.2(2) . . ?
O1 B1 C1A 114.4(4) . . ?
O2 B1 O1 113.06(15) . . ?
O2 B1 N1 102.96(15) . . ?
O2 B1 C1 115.5(3) . . ?
O2 B1 C1A 110.7(5) . . ?
C1 B1 N1 108.6(3) . . ?
C1A B1 N1 110.3(6) . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C4 O6 124.7(3) . . ?
C5 C4 C3 120.0 . . ?
C3 C4 O6 115.3(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C1 B1 118.3(3) . . ?
C6 C1 B1 121.6(3) . . ?
C6 C1 C2 120.0 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 C5 120.0 . . ?
C1 C6 H6 120.0 . . ?
C13 C12 H12 119.9 . . ?
C11 C12 C13 120.3(2) . . ?
C11 C12 H12 119.9 . . ?
N1 C22 H22A 109.4 . . ?
N1 C22 H22B 109.4 . . ?
N1 C22 C23 111.2(2) . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C25 C24 111.8(2) . . ?
N2 C25 H25A 109.2 . . ?
N2 C25 H25B 109.2 . . ?
C24 C25 H25A 109.2 . . ?
C24 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
N2 C27 C26 111.9(2) . . ?
N2 C27 H27A 109.2 . . ?
N2 C27 H27B 109.2 . . ?
C26 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
N2 C23 C22 111.5(3) . . ?
N2 C23 H23A 109.3 . . ?
N2 C23 H23B 109.3 . . ?
C22 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
O5 C14 H14A 109.5 . . ?
O5 C14 H14B 109.5 . . ?
O5 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O6 C7 H7A 109.5 . . ?
O6 C7 H7B 109.5 . . ?
O6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4A C5A H5A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
O6A C4A C5A 117.7(5) . . ?
O6A C4A C3A 122.2(5) . . ?
C4A C3A H3A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C1A C2A C3A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C2A C1A B1 124.2(6) . . ?
C6A C1A B1 115.8(6) . . ?
C6A C1A C2A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C1A C6A C5A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
C4A O6A C7A 120.8(7) . . ?
O6A C7A H7AA 109.5 . . ?
O6A C7A H7AB 109.5 . . ?
O6A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 B1 C1 C2 -22.2(4) . . . . ?
O1 B1 C1 C6 154.1(3) . . . . ?
O1 B1 C1A C2A -23.7(8) . . . . ?
O1 B1 C1A C6A 159.6(4) . . . . ?
O2 B1 C1 C2 -152.7(2) . . . . ?
O2 B1 C1 C6 23.5(5) . . . . ?
O2 B1 C1A C2A -152.9(5) . . . . ?
O2 B1 C1A C6A 30.4(8) . . . . ?
O4 C18 C19 C20 178.64(19) . . . . ?
O4 C18 C17 C16 -177.9(2) . . . . ?
N1 C26 C27 N2 1.2(4) . . . . ?
N1 C24 C25 N2 -0.6(3) . . . . ?
N1 B1 C1 C2 92.3(3) . . . . ?
N1 B1 C1 C6 -91.5(4) . . . . ?
N1 B1 C1A C2A 93.7(6) . . . . ?
N1 B1 C1A C6A -82.9(7) . . . . ?
N1 C22 C23 N2 0.1(3) . . . . ?
C15 C20 C19 C18 0.1(3) . . . . ?
C15 C16 C17 C18 -1.5(4) . . . . ?
C8 C9 C10 C11 -0.2(4) . . . . ?
C8 C13 C12 C11 -2.7(4) . . . . ?
C20 C15 C16 C17 0.0(3) . . . . ?
C20 C15 B3 O3 174.18(16) . . . . ?
C20 C15 B3 O1 -6.8(3) . . . . ?
O5 C11 C12 C13 -176.9(3) . . . . ?
C19 C18 C17 C16 2.3(4) . . . . ?
C9 C8 C13 C12 0.0(3) . . . . ?
C9 C8 B2 O3 172.80(17) . . . . ?
C9 C8 B2 O2 -5.3(3) . . . . ?
C9 C10 C11 O5 178.4(2) . . . . ?
C9 C10 C11 C12 -2.5(4) . . . . ?
C16 C15 C20 C19 0.7(3) . . . . ?
C16 C15 B3 O3 -6.0(3) . . . . ?
C16 C15 B3 O1 173.04(18) . . . . ?
C13 C8 C9 C10 1.4(3) . . . . ?
C13 C8 B2 O3 -5.2(3) . . . . ?
C13 C8 B2 O2 176.72(18) . . . . ?
C10 C11 C12 C13 3.9(4) . . . . ?
C17 C18 C19 C20 -1.6(3) . . . . ?
B2 O3 B3 O1 -3.1(3) . . . . ?
B2 O3 B3 C15 175.93(15) . . . . ?
B2 O2 B1 O1 -2.0(3) . . . . ?
B2 O2 B1 N1 -114.22(17) . . . . ?
B2 O2 B1 C1 127.6(3) . . . . ?
B2 O2 B1 C1A 127.9(6) . . . . ?
B2 C8 C9 C10 -176.7(2) . . . . ?
B2 C8 C13 C12 178.1(2) . . . . ?
B3 O3 B2 O2 7.8(3) . . . . ?
B3 O3 B2 C8 -170.32(16) . . . . ?
B3 O1 B1 O2 6.7(3) . . . . ?
B3 O1 B1 N1 117.95(17) . . . . ?
B3 O1 B1 C1 -125.1(3) . . . . ?
B3 O1 B1 C1A -121.3(6) . . . . ?
B3 C15 C20 C19 -179.42(17) . . . . ?
B3 C15 C16 C17 -179.9(2) . . . . ?
O6 C4 C3 C2 -177.1(4) . . . . ?
C26 N1 C24 C25 58.7(3) . . . . ?
C26 N1 B1 O1 -172.50(17) . . . . ?
C26 N1 B1 O2 -54.2(2) . . . . ?
C26 N1 B1 C1 68.7(3) . . . . ?
C26 N1 B1 C1A 64.1(4) . . . . ?
C26 N1 C22 C23 -57.0(3) . . . . ?
C24 N1 C26 C27 -59.2(3) . . . . ?
C24 N1 B1 O1 67.9(2) . . . . ?
C24 N1 B1 O2 -173.73(16) . . . . ?
C24 N1 B1 C1 -50.8(3) . . . . ?
C24 N1 B1 C1A -55.5(4) . . . . ?
C24 N1 C22 C23 57.8(3) . . . . ?
B1 O1 B3 O3 -4.3(3) . . . . ?
B1 O1 B3 C15 176.65(17) . . . . ?
B1 O2 B2 O3 -5.0(3) . . . . ?
B1 O2 B2 C8 173.08(17) . . . . ?
B1 N1 C26 C27 178.1(2) . . . . ?
B1 N1 C24 C25 -179.0(2) . . . . ?
B1 N1 C22 C23 -179.5(2) . . . . ?
B1 C1 C6 C5 -176.2(6) . . . . ?
B1 C1A C6A C5A 176.8(10) . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C4 C3 C2 C1 0.0 . . . . ?
C3 C2 C1 B1 176.3(5) . . . . ?
C3 C2 C1 C6 0.0 . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C6 C5 C4 O6 176.8(4) . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C22 N1 C26 C27 55.9(3) . . . . ?
C22 N1 C24 C25 -57.1(3) . . . . ?
C22 N1 B1 O1 -51.9(2) . . . . ?
C22 N1 B1 O2 66.5(2) . . . . ?
C22 N1 B1 C1 -170.6(2) . . . . ?
C22 N1 B1 C1A -175.3(4) . . . . ?
C21 O4 C18 C19 -1.2(3) . . . . ?
C21 O4 C18 C17 179.1(2) . . . . ?
C25 N2 C27 C26 57.7(3) . . . . ?
C25 N2 C23 C22 -58.7(3) . . . . ?
C27 N2 C25 C24 -58.1(3) . . . . ?
C27 N2 C23 C22 58.0(3) . . . . ?
C23 N2 C25 C24 59.0(3) . . . . ?
C23 N2 C27 C26 -58.8(3) . . . . ?
C14 O5 C11 C10 2.8(5) . . . . ?
C14 O5 C11 C12 -176.3(3) . . . . ?
C7 O6 C4 C5 6.1(5) . . . . ?
C7 O6 C4 C3 -177.0(4) . . . . ?
C5A C4A C3A C2A 0.0 . . . . ?
C5A C4A O6A C7A 175.5(7) . . . . ?
C4A C5A C6A C1A 0.0 . . . . ?
C4A C3A C2A C1A 0.0 . . . . ?
C3A C4A O6A C7A -8.3(10) . . . . ?
C3A C2A C1A B1 -176.5(11) . . . . ?
C3A C2A C1A C6A 0.0 . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
C6A C5A C4A C3A 0.0 . . . . ?
C6A C5A C4A O6A 176.3(7) . . . . ?
O6A C4A C3A C2A -176.1(8) . . . . ?

_olex2_date_sample_data_collection 2021-11-21
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.406
_oxdiff_exptl_absorpt_empirical_full_min 0.638
####################################################################### 
# 
# 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_P-F
_database_code_depnum_ccdc_archive 'CCDC 2131640'
loop_
_audit_author_name
_audit_author_address
'Subhrajyoti Bhandary'
;Ghent University
Belgium
;
_audit_update_record             
;
2021-12-29 deposited with the CCDC.	2022-02-03 downloaded from the CCDC.
;
_audit_creation_date             2021-12-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H24 B3 F3 N2 O3 [+ H2O]'
_chemical_formula_sum            'C24 H24 B3 F3 N2 O3 [+ H2O]'
_chemical_formula_weight         477.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N2 B3 O3 F3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   34.9799(7)
_cell_length_b                   7.38830(10)
_cell_length_c                   19.5336(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.675(2)
_cell_angle_gamma                90
_cell_volume                     5031.51(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7136
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      73.6890
_cell_measurement_theta_min      4.5320
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.843
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66130
_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    1.262
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22728
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.729
_diffrn_reflns_theta_min         2.535
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      290(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -17.00   1.00    2.00    --  -41.41 -38.00 120.00   99
  2  ω    -66.00  33.00   1.00    2.00    --  -41.41  38.00 -60.00   99
  3  ω     27.00  97.00   1.00    2.00    --   41.41-125.00 -90.00   70
  4  ω     80.00 178.00   1.00    5.75    --  106.28  45.00  90.00   98
  5  ω    103.00 178.00   1.00    5.75    --  106.28 114.00 -80.00   75
  6  ω     33.00 112.00   1.00    5.75    --  106.28-125.00 -30.00   79
  7  ω    103.00 178.00   1.00    5.75    --  106.28  77.00 -60.00   75
  8  ω     33.00 112.00   1.00    5.75    --  106.28-125.00-120.00   79
  9  ω     24.00 106.00   1.00    5.75    --  106.28 -94.00-120.00   82
 10  ω     34.00 135.00   1.00    5.75    --  106.28 -61.00 -60.00  101
 11  ω   -114.00 -13.00   1.00    2.00    --  -41.41 -57.00  30.00  101
 12  ω   -116.00 -17.00   1.00    2.00    --  -41.41 -38.00-180.00   99
 13  ω   -114.00 -13.00   1.00    2.00    --  -41.41 -57.00 -60.00  101
 14  ω     33.00 112.00   1.00    5.75    --  106.28-125.00 150.00   79
 15  ω     78.00 178.00   1.00    5.75    --  106.28  30.00  30.00  100
 16  ω     78.00 178.00   1.00    5.75    --  106.28  30.00 -60.00  100
 17  ω     77.00 109.00   1.00    5.75    --  106.28  61.00 120.00   32
 18  ω     54.00 122.00   1.00    5.75    --  106.28  15.00-120.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0359843000
_diffrn_orient_matrix_UB_12      0.0605754000
_diffrn_orient_matrix_UB_13      0.0448755000
_diffrn_orient_matrix_UB_21      -0.0246448000
_diffrn_orient_matrix_UB_22      0.1320083000
_diffrn_orient_matrix_UB_23      0.0387545000
_diffrn_orient_matrix_UB_31      -0.0071402000
_diffrn_orient_matrix_UB_32      -0.1495900000
_diffrn_orient_matrix_UB_33      0.0523911000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3668
_reflns_number_total             5026
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.043
_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     316
_refine_ls_number_reflns         5026
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0495
_refine_ls_restrained_S_all      1.025
_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)+(0.0902P)²+0.4696P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.1553
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C21(H21A,H21B), C24(H24A,H24B), C20(H20A,H20B), C19(H19A,
 H19B), C23(H23A,H23B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C8(H8), C12(H12), C9(H9), C3(H3), C5(H5), C14(H14), C18(H18),
 C11(H11), C15(H15), C17(H17)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.59048(3) 0.22469(15) 0.65623(6) 0.0428(3) Uani 1 1 d . . . . .
O3 O 0.64969(3) 0.30813(15) 0.60693(7) 0.0448(3) Uani 1 1 d . . . . .
O2 O 0.65263(3) 0.14179(16) 0.71180(7) 0.0441(3) Uani 1 1 d . . . . .
N1 N 0.60597(4) 0.55772(18) 0.63729(7) 0.0396(3) Uani 1 1 d . . . . .
N2 N 0.60686(4) 0.89172(18) 0.67979(7) 0.0399(3) Uani 1 1 d . . . . .
F2 F 0.55061(5) 0.1739(2) 0.97192(8) 0.0901(5) Uani 1 1 d . . . . .
F1 F 0.52841(5) 0.3188(3) 0.33827(8) 0.0933(5) Uani 1 1 d . . . . .
F3 F 0.82917(4) 0.0892(3) 0.64115(10) 0.1040(6) Uani 1 1 d . . . . .
C7 C 0.59427(5) 0.1318(2) 0.78199(9) 0.0450(4) Uani 1 1 d . . . . .
C1 C 0.58655(5) 0.3273(2) 0.53200(10) 0.0441(4) Uani 1 1 d . . . . .
C13 C 0.71427(5) 0.1906(3) 0.65567(10) 0.0488(4) Uani 1 1 d . . . . .
C22 C 0.62520(6) 0.8728(2) 0.61406(10) 0.0513(5) Uani 1 1 d . . . . .
H22A H 0.651930 0.908274 0.621062 0.062 Uiso 1 1 calc R U . . .
H22B H 0.612640 0.953214 0.579995 0.062 Uiso 1 1 calc R U . . .
C2 C 0.60459(6) 0.3704(3) 0.47275(10) 0.0516(4) Uani 1 1 d . . . . .
H2 H 0.630492 0.400422 0.477067 0.062 Uiso 1 1 calc R U . . .
C21 C 0.62265(7) 0.6802(2) 0.58767(10) 0.0531(5) Uani 1 1 d . . . . .
H21A H 0.606916 0.677327 0.544432 0.064 Uiso 1 1 calc R U . . .
H21B H 0.648098 0.638001 0.579237 0.064 Uiso 1 1 calc R U . . .
C24 C 0.62726(6) 0.7708(2) 0.73112(10) 0.0502(4) Uani 1 1 d . . . . .
H24A H 0.614347 0.772877 0.773217 0.060 Uiso 1 1 calc R U . . .
H24B H 0.653224 0.814630 0.741562 0.060 Uiso 1 1 calc R U . . .
C20 C 0.56692(5) 0.8238(2) 0.66738(12) 0.0533(5) Uani 1 1 d . . . . .
H20A H 0.553388 0.894614 0.631260 0.064 Uiso 1 1 calc R U . . .
H20B H 0.553687 0.838155 0.708790 0.064 Uiso 1 1 calc R U . . .
C19 C 0.56658(5) 0.6228(3) 0.64638(13) 0.0553(5) Uani 1 1 d . . . . .
H19A H 0.555593 0.551137 0.681467 0.066 Uiso 1 1 calc R U . . .
H19B H 0.550662 0.607414 0.603748 0.066 Uiso 1 1 calc R U . . .
C6 C 0.54805(6) 0.2779(3) 0.52201(11) 0.0564(5) Uani 1 1 d . . . . .
H6 H 0.535060 0.246916 0.560012 0.068 Uiso 1 1 calc R U . . .
C8 C 0.61719(6) 0.1080(3) 0.84270(11) 0.0548(5) Uani 1 1 d . . . . .
H8 H 0.643112 0.083170 0.840359 0.066 Uiso 1 1 calc R U . . .
C12 C 0.55601(6) 0.1725(3) 0.78821(11) 0.0587(5) Uani 1 1 d . . . . .
H12 H 0.539889 0.191005 0.748582 0.070 Uiso 1 1 calc R U . . .
C23 C 0.62851(7) 0.5775(2) 0.70451(10) 0.0558(5) Uani 1 1 d . . . . .
H23A H 0.654936 0.543450 0.699704 0.067 Uiso 1 1 calc R U . . .
H23B H 0.618327 0.496335 0.737560 0.067 Uiso 1 1 calc R U . . .
C10 C 0.56498(7) 0.1589(3) 0.90916(11) 0.0629(6) Uani 1 1 d . . . . .
C4 C 0.54758(7) 0.3210(3) 0.40202(11) 0.0639(6) Uani 1 1 d . . . . .
C9 C 0.60290(7) 0.1198(3) 0.90682(11) 0.0634(5) Uani 1 1 d . . . . .
H9 H 0.618706 0.101628 0.946861 0.076 Uiso 1 1 calc R U . . .
C3 C 0.58535(7) 0.3701(3) 0.40801(11) 0.0599(5) Uani 1 1 d . . . . .
H3 H 0.597813 0.402559 0.369556 0.072 Uiso 1 1 calc R U . . .
C5 C 0.52845(7) 0.2734(4) 0.45759(12) 0.0668(6) Uani 1 1 d . . . . .
H5 H 0.502828 0.238716 0.452213 0.080 Uiso 1 1 calc R U . . .
C14 C 0.73477(6) 0.0713(3) 0.70005(13) 0.0654(6) Uani 1 1 d . . . . .
H14 H 0.722104 0.013492 0.733954 0.078 Uiso 1 1 calc R U . . .
C18 C 0.73454(7) 0.2754(3) 0.60701(13) 0.0685(6) Uani 1 1 d . . . . .
H18 H 0.721764 0.356106 0.576587 0.082 Uiso 1 1 calc R U . . .
B2 B 0.61124(6) 0.1223(2) 0.70803(11) 0.0418(4) Uani 1 1 d . . . . .
B3 B 0.66980(6) 0.2173(2) 0.65851(11) 0.0434(4) Uani 1 1 d . . . . .
B1 B 0.60827(6) 0.3305(2) 0.60750(11) 0.0423(4) Uani 1 1 d . . . . .
C11 C 0.54092(7) 0.1865(4) 0.85180(13) 0.0695(6) Uani 1 1 d . . . . .
H11 H 0.515172 0.213838 0.854970 0.083 Uiso 1 1 calc R U . . .
C16 C 0.79146(6) 0.1242(4) 0.64622(13) 0.0721(7) Uani 1 1 d . . . . .
C15 C 0.77330(7) 0.0358(4) 0.69545(14) 0.0786(7) Uani 1 1 d . . . . .
H15 H 0.786397 -0.045870 0.725047 0.094 Uiso 1 1 calc R U . . .
C17 C 0.77349(7) 0.2441(4) 0.60203(16) 0.0828(8) Uani 1 1 d . . . . .
H17 H 0.786763 0.303716 0.569365 0.099 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
O1 B2 1.416(2) . ?
O1 B1 1.414(2) . ?
O3 B3 1.358(3) . ?
O3 B1 1.459(2) . ?
O2 B2 1.451(2) . ?
O2 B3 1.363(3) . ?
N1 C21 1.480(2) . ?
N1 C19 1.484(2) . ?
N1 C23 1.483(2) . ?
N1 B1 1.780(2) . ?
N2 C22 1.488(2) . ?
N2 C24 1.482(2) . ?
N2 C20 1.485(2) . ?
N2 B2 1.794(2) 1_565 ?
F2 C10 1.367(2) . ?
F1 C4 1.365(3) . ?
F3 C16 1.356(3) . ?
C7 C8 1.388(3) . ?
C7 C12 1.386(3) . ?
C7 B2 1.608(3) . ?
C1 C2 1.399(3) . ?
C1 C6 1.394(3) . ?
C1 B1 1.603(3) . ?
C13 C14 1.393(3) . ?
C13 C18 1.382(3) . ?
C13 B3 1.574(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C21 1.514(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.383(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C23 1.522(2) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C19 1.541(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C6 H6 0.9300 . ?
C6 C5 1.383(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.389(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.393(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C10 C9 1.362(3) . ?
C10 C11 1.361(4) . ?
C4 C3 1.366(3) . ?
C4 C5 1.367(3) . ?
C9 H9 0.9300 . ?
C3 H3 0.9300 . ?
C5 H5 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.383(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.393(3) . ?
C11 H11 0.9300 . ?
C16 C15 1.362(4) . ?
C16 C17 1.355(4) . ?
C15 H15 0.9300 . ?
C17 H17 0.9300 . ?

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
B1 O1 B2 123.24(15) . . ?
B3 O3 B1 120.32(15) . . ?
B3 O2 B2 120.12(15) . . ?
C21 N1 C19 107.43(15) . . ?
C21 N1 C23 108.06(15) . . ?
C21 N1 B1 109.38(13) . . ?
C19 N1 B1 114.32(13) . . ?
C23 N1 C19 107.09(15) . . ?
C23 N1 B1 110.34(12) . . ?
C22 N2 B2 108.82(12) . 1_565 ?
C24 N2 C22 108.03(14) . . ?
C24 N2 C20 107.56(15) . . ?
C24 N2 B2 109.88(13) . 1_565 ?
C20 N2 C22 107.06(15) . . ?
C20 N2 B2 115.26(13) . 1_565 ?
C8 C7 B2 122.17(17) . . ?
C12 C7 C8 116.56(18) . . ?
C12 C7 B2 121.21(17) . . ?
C2 C1 B1 123.08(17) . . ?
C6 C1 C2 116.07(18) . . ?
C6 C1 B1 120.84(17) . . ?
C14 C13 B3 121.18(18) . . ?
C18 C13 C14 116.62(19) . . ?
C18 C13 B3 122.11(19) . . ?
N2 C22 H22A 109.4 . . ?
N2 C22 H22B 109.4 . . ?
N2 C22 C21 111.38(14) . . ?
H22A C22 H22B 108.0 . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C1 C2 H2 118.7 . . ?
C3 C2 C1 122.51(19) . . ?
C3 C2 H2 118.7 . . ?
N1 C21 C22 111.55(15) . . ?
N1 C21 H21A 109.3 . . ?
N1 C21 H21B 109.3 . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
N2 C24 H24A 109.4 . . ?
N2 C24 H24B 109.4 . . ?
N2 C24 C23 111.11(15) . . ?
H24A C24 H24B 108.0 . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
N2 C20 H20A 109.5 . . ?
N2 C20 H20B 109.5 . . ?
N2 C20 C19 110.84(15) . . ?
H20A C20 H20B 108.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
N1 C19 C20 110.94(15) . . ?
N1 C19 H19A 109.5 . . ?
N1 C19 H19B 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 108.0 . . ?
C1 C6 H6 118.8 . . ?
C5 C6 C1 122.4(2) . . ?
C5 C6 H6 118.8 . . ?
C7 C8 H8 118.7 . . ?
C7 C8 C9 122.5(2) . . ?
C9 C8 H8 118.7 . . ?
C7 C12 H12 118.9 . . ?
C7 C12 C11 122.2(2) . . ?
C11 C12 H12 118.9 . . ?
N1 C23 C24 111.54(15) . . ?
N1 C23 H23A 109.3 . . ?
N1 C23 H23B 109.3 . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C9 C10 F2 118.5(2) . . ?
C11 C10 F2 118.6(2) . . ?
C11 C10 C9 122.9(2) . . ?
F1 C4 C3 118.8(2) . . ?
F1 C4 C5 119.0(2) . . ?
C3 C4 C5 122.2(2) . . ?
C8 C9 H9 121.1 . . ?
C10 C9 C8 117.8(2) . . ?
C10 C9 H9 121.1 . . ?
C2 C3 H3 120.9 . . ?
C4 C3 C2 118.3(2) . . ?
C4 C3 H3 120.9 . . ?
C6 C5 H5 120.7 . . ?
C4 C5 C6 118.5(2) . . ?
C4 C5 H5 120.7 . . ?
C13 C14 H14 118.9 . . ?
C15 C14 C13 122.3(2) . . ?
C15 C14 H14 118.9 . . ?
C13 C18 H18 118.9 . . ?
C13 C18 C17 122.2(2) . . ?
C17 C18 H18 118.9 . . ?
O1 B2 O2 115.79(15) . . ?
O1 B2 N2 105.17(14) . 1_545 ?
O1 B2 C7 114.42(15) . . ?
O2 B2 N2 99.78(12) . 1_545 ?
O2 B2 C7 112.97(16) . . ?
C7 B2 N2 106.82(13) . 1_545 ?
O3 B3 O2 122.35(17) . . ?
O3 B3 C13 119.31(17) . . ?
O2 B3 C13 118.29(17) . . ?
O1 B1 O3 115.72(15) . . ?
O1 B1 N1 105.50(14) . . ?
O1 B1 C1 114.17(16) . . ?
O3 B1 N1 100.41(13) . . ?
O3 B1 C1 112.80(15) . . ?
C1 B1 N1 106.50(13) . . ?
C12 C11 H11 121.0 . . ?
C10 C11 C12 118.0(2) . . ?
C10 C11 H11 121.0 . . ?
F3 C16 C15 118.2(2) . . ?
C17 C16 F3 118.8(2) . . ?
C17 C16 C15 123.0(2) . . ?
C14 C15 H15 121.0 . . ?
C16 C15 C14 117.9(2) . . ?
C16 C15 H15 121.0 . . ?
C18 C17 H17 121.0 . . ?
C16 C17 C18 118.0(2) . . ?
C16 C17 H17 121.0 . . ?

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
N2 C22 C21 N1 -5.5(3) . . . . ?
N2 C24 C23 N1 -5.3(3) . . . . ?
N2 C20 C19 N1 -5.9(3) . . . . ?
F2 C10 C9 C8 -178.9(2) . . . . ?
F2 C10 C11 C12 179.4(2) . . . . ?
F1 C4 C3 C2 -179.5(2) . . . . ?
F1 C4 C5 C6 -179.3(2) . . . . ?
F3 C16 C15 C14 -179.6(2) . . . . ?
F3 C16 C17 C18 178.6(3) . . . . ?
C7 C8 C9 C10 -0.9(3) . . . . ?
C7 C12 C11 C10 0.0(4) . . . . ?
C1 C2 C3 C4 -1.8(3) . . . . ?
C1 C6 C5 C4 -0.7(4) . . . . ?
C13 C14 C15 C16 1.1(4) . . . . ?
C13 C18 C17 C16 0.9(4) . . . . ?
C22 N2 C24 C23 -54.1(2) . . . . ?
C22 N2 C20 C19 61.2(2) . . . . ?
C2 C1 C6 C5 -0.7(3) . . . . ?
C2 C1 B1 O1 -158.56(16) . . . . ?
C2 C1 B1 O3 -23.8(2) . . . . ?
C2 C1 B1 N1 85.43(19) . . . . ?
C21 N1 C19 C20 -54.5(2) . . . . ?
C21 N1 C23 C24 60.1(2) . . . . ?
C21 N1 B1 O1 -177.74(15) . . . . ?
C21 N1 B1 O3 61.67(17) . . . . ?
C21 N1 B1 C1 -56.05(19) . . . . ?
C24 N2 C22 C21 60.4(2) . . . . ?
C24 N2 C20 C19 -54.7(2) . . . . ?
C20 N2 C22 C21 -55.2(2) . . . . ?
C20 N2 C24 C23 61.2(2) . . . . ?
C19 N1 C21 C22 61.3(2) . . . . ?
C19 N1 C23 C24 -55.3(2) . . . . ?
C19 N1 B1 O1 -57.25(19) . . . . ?
C19 N1 B1 O3 -177.83(15) . . . . ?
C19 N1 B1 C1 64.44(19) . . . . ?
C6 C1 C2 C3 2.0(3) . . . . ?
C6 C1 B1 O1 20.6(2) . . . . ?
C6 C1 B1 O3 155.35(17) . . . . ?
C6 C1 B1 N1 -95.45(19) . . . . ?
C8 C7 C12 C11 -0.9(3) . . . . ?
C8 C7 B2 O1 -152.84(17) . . . . ?
C8 C7 B2 O2 -17.5(2) . . . . ?
C8 C7 B2 N2 91.22(19) . . . 1_545 ?
C12 C7 C8 C9 1.4(3) . . . . ?
C12 C7 B2 O1 24.3(2) . . . . ?
C12 C7 B2 O2 159.63(17) . . . . ?
C12 C7 B2 N2 -91.65(19) . . . 1_545 ?
C23 N1 C21 C22 -53.9(2) . . . . ?
C23 N1 C19 C20 61.4(2) . . . . ?
C23 N1 B1 O1 63.52(19) . . . . ?
C23 N1 B1 O3 -57.07(18) . . . . ?
C23 N1 B1 C1 -174.80(15) . . . . ?
C9 C10 C11 C12 0.5(4) . . . . ?
C3 C4 C5 C6 0.9(4) . . . . ?
C5 C4 C3 C2 0.3(4) . . . . ?
C14 C13 C18 C17 0.1(4) . . . . ?
C14 C13 B3 O3 -168.03(19) . . . . ?
C14 C13 B3 O2 9.5(3) . . . . ?
C18 C13 C14 C15 -1.1(4) . . . . ?
C18 C13 B3 O3 8.3(3) . . . . ?
C18 C13 B3 O2 -174.2(2) . . . . ?
B2 O1 B1 O3 8.7(2) . . . . ?
B2 O1 B1 N1 -101.29(17) . . . . ?
B2 O1 B1 C1 142.12(16) . . . . ?
B2 O2 B3 O3 13.2(2) . . . . ?
B2 O2 B3 C13 -164.30(15) . . . . ?
B2 N2 C22 C21 179.66(16) 1_565 . . . ?
B2 N2 C24 C23 -172.63(16) 1_565 . . . ?
B2 N2 C20 C19 -177.59(16) 1_565 . . . ?
B2 C7 C8 C9 178.61(19) . . . . ?
B2 C7 C12 C11 -178.2(2) . . . . ?
B3 O3 B1 O1 -11.6(2) . . . . ?
B3 O3 B1 N1 101.31(16) . . . . ?
B3 O3 B1 C1 -145.71(15) . . . . ?
B3 O2 B2 O1 -15.4(2) . . . . ?
B3 O2 B2 N2 96.79(16) . . . 1_545 ?
B3 O2 B2 C7 -150.13(15) . . . . ?
B3 C13 C14 C15 175.4(2) . . . . ?
B3 C13 C18 C17 -176.4(2) . . . . ?
B1 O1 B2 O2 4.3(2) . . . . ?
B1 O1 B2 N2 -104.79(17) . . . 1_545 ?
B1 O1 B2 C7 138.32(16) . . . . ?
B1 O3 B3 O2 1.0(2) . . . . ?
B1 O3 B3 C13 178.38(15) . . . . ?
B1 N1 C21 C22 -174.08(16) . . . . ?
B1 N1 C19 C20 -176.10(16) . . . . ?
B1 N1 C23 C24 179.69(16) . . . . ?
B1 C1 C2 C3 -178.86(18) . . . . ?
B1 C1 C6 C5 -179.9(2) . . . . ?
C11 C10 C9 C8 0.0(4) . . . . ?
C15 C16 C17 C18 -0.9(5) . . . . ?
C17 C16 C15 C14 0.0(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 176 electrons were 
found in a volume of 744Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[H2O] per Asymmetric Unit 
which account for 160 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 0.750 0.000 185.5 43.5 '4 H2O'
2 0.250 0.250 0.500 185.5 43.5 '4 H2O'
3 0.750 -0.250 0.500 185.5 43.5 '4 H2O'
4 0.750 0.250 0.000 185.5 43.5 '4 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2021-10-08
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.744
_oxdiff_exptl_absorpt_empirical_full_min 0.632
####################################################################### 
# 
# 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_PBr-twin
_database_code_depnum_ccdc_archive 'CCDC 2131642'
loop_
_audit_author_name
_audit_author_address
'Subhrajyoti Bhandary'
;Ghent University
Belgium
;
_audit_update_record             
;
2021-12-29 deposited with the CCDC.	2022-02-03 downloaded from the CCDC.
;
_audit_creation_date             2021-12-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C24 H24 B3 Br3 N2 O3), C7 H8'
_chemical_formula_sum            'C55 H56 B6 Br6 N4 O6'
_chemical_formula_weight         1413.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C40 H10 B6 N4 O6 Br6'
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                   7.40892(14)
_cell_length_b                   20.3510(5)
_cell_length_c                   21.2329(8)
_cell_angle_alpha                66.065(3)
_cell_angle_beta                 85.056(2)
_cell_angle_gamma                89.7360(17)
_cell_volume                     2913.66(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17239
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      73.7650
_cell_measurement_theta_min      4.3540
_shelx_estimated_absorpt_T_max   0.813
_shelx_estimated_absorpt_T_min   0.444
_exptl_absorpt_coefficient_mu    5.392
_exptl_absorpt_correction_T_max  0.07959
_exptl_absorpt_correction_T_min  0.01028
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Spherical absorption correction
using equivalent radius and absorption coefficient.
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    1.611
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19520
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.819
_diffrn_reflns_theta_min         3.913
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      290(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  33.00   1.00    4.00    --  -41.41  38.00   0.00   99
  2  ω   -114.00 -13.00   1.00    4.00    --  -41.41 -57.00  60.00  101
  3  ω    -70.00  32.00   1.00    4.00    --  -41.41  57.00-150.00  102
  4  ω     33.00 102.00   1.00    4.00    --   41.41-133.00   4.00   69
  5  ω     77.00 178.00   1.00    8.00    --  106.28  61.00 -30.00  101
  6  ω     33.00 112.00   1.00    8.00    --  106.28-125.00  30.00   79
  7  ω     97.00 178.00   1.00    8.00    --  106.28 125.00 150.00   81
  8  ω     34.00 121.00   1.00    8.00    --  106.28-136.00-172.00   87
  9  ω     30.00 139.00   1.00    8.00    --  106.28 -77.00 120.00  109
 10  ω     33.00 132.00   1.00    8.00    --  106.28 -45.00-120.00   99
 11  ω     33.00 112.00   1.00    8.00    --  106.28-125.00 120.00   79
 12  ω    103.00 178.00   1.00    8.00    --  106.28  77.00-180.00   75
 13  ω     77.00 178.00   1.00    8.00    --  106.28  61.00-120.00  101
 14  ω     24.00 106.00   1.00    8.00    --  106.28 -94.00-180.00   82
 15  ω     24.00 106.00   1.00    8.00    --  106.28 -94.00 -90.00   82
 16  ω    103.00 178.00   1.00    8.00    --  106.28  77.00 -60.00   75
 17  ω     80.00 178.00   1.00    8.00    --  106.28  45.00  90.00   98
 18  ω   -114.00 -13.00   1.00    4.00    --  -41.41 -57.00 150.00  101
 19  ω    -86.00  -6.00   1.00    4.00    --  -41.41 125.00  30.00   80
 20  ω   -114.00 -13.00   1.00    4.00    --  -41.41 -57.00-120.00  101
 21  ω   -114.00 -13.00   1.00    4.00    --  -41.41 -57.00 -30.00  101
 22  ω     77.00 178.00   1.00    8.00    --  106.28  61.00 -90.00  101
 23  ω     80.00 178.00   1.00    8.00    --  106.28  45.00 -60.00   98
 24  ω     77.00 178.00   1.00    8.00    --  106.28  61.00 150.00  101
 25  ω     80.00 164.00   1.00    8.00    --  106.28  45.00  60.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1083909000
_diffrn_orient_matrix_UB_12      -0.0598571000
_diffrn_orient_matrix_UB_13      0.0615573000
_diffrn_orient_matrix_UB_21      0.0989450000
_diffrn_orient_matrix_UB_22      0.0205697000
_diffrn_orient_matrix_UB_23      0.0506514000
_diffrn_orient_matrix_UB_31      -0.1485585000
_diffrn_orient_matrix_UB_32      0.0534891000
_diffrn_orient_matrix_UB_33      -0.0008391000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15006
_reflns_number_total             19520
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.265
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.181
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     734
_refine_ls_number_reflns         19520
_refine_ls_number_restraints     270
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0818
_refine_ls_restrained_S_all      1.050
_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)+(0.1756P)²+0.4189P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2383
_refine_ls_wR_factor_ref         0.2492
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5258(15)
 0.4742(15)
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
3. Restrained distances
 C55-C56
 1.52 with sigma of 0.01
 C49-C48
 1.52 with sigma of 0.01
 C54-C48 \\sim C48-C50
 with sigma of 0.02
 C57-C55 \\sim C61-C55
 with sigma of 0.02
4. Restrained planarity
 C55, C56, C57, C58, C59, C60, C61
 with sigma of 0.02
 C49, C48, C54, C50, C52, C51, C53
 with sigma of 0.02
5. Uiso/Uaniso restraints and constraints
C55 \\sim C56 \\sim C61 \\sim C57 \\sim C60 \\sim C58 \\sim C59 \\sim C49 \\sim
C48 \\sim C50 \\sim C54 \\sim C51 \\sim C53 \\sim C52: within 2A with sigma of
0.006 and sigma for terminal atoms of 0.01 within 2A
Uanis(C58) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C61)
\\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C59) \\sim Ueq,
Uanis(C49) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C54)
\\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C52) \\sim Ueq:
with sigma of 0.02 and sigma for terminal atoms of 0.04
6. Rigid body (RIGU) restrains
 C49, C48, C50, C54, C51, C53, C52, C61, C55, C56, C57, C60, C58, C59
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
7. Others
 Fixed Sof: C55(0.5) H55A(0.5) H55B(0.5) H55C(0.5) C56(0.5) C61(0.5) H61(0.5)
 C60(0.5) H60(0.5) C59(0.5) H59(0.5) C58(0.5) H58(0.5) C57(0.5) H57(0.5)
 C48(0.5) H48A(0.5) H48B(0.5) H48C(0.5) C52(0.5) H52(0.5) C51(0.5) H51(0.5)
 C50(0.5) H50(0.5) C49(0.5) C54(0.5) H54(0.5) C53(0.5) H53(0.5)
8.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C24(H24A,H24B), C46(H46A,H46B), C47(H47A,H47B), C44(H44A,
 H44B), C43(H43A,H43B), C23(H23A,H23B), C22(H22A,H22B), C45(H45A,H45B),
 C01L(H01A,H01B), C19(H19A,H19B), C20(H20A,H20B)
8.b Me refined with riding coordinates:
 C55(H55A,H55B,H55C), C48(H48A,H48B,H48C)
8.c Aromatic/amide H refined with riding coordinates:
 C33(H33), C27(H27), C9(H9), C5(H5), C35(H35), C36(H36), C2(H2), C12(H12),
 C6(H6), C11(H11), C29(H29), C26(H26), C30(H30), C8(H8), C32(H32), C3(H3),
 C18(H18), C38(H38), C42(H42), C39(H39), C41(H41), C14(H14), C17(H17), C15(H15),
  C61(H61), C60(H60), C59(H59), C58(H58), C57(H57), C52(H52), C51(H51),
 C50(H50), C54(H54), C53(H53)
8.d Fitted hexagon refined as free rotating group:
 C56(C61,C60,C59,C58,C57), C52(C51,C50,C49,C54,C53)
;
_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
Br4 Br 0.66609(11) 1.67253(4) 0.55843(5) 0.0814(2) Uani 1 1 d . . . . .
Br1 Br 0.14553(11) 0.52826(4) 0.55988(4) 0.0801(2) Uani 1 1 d . . . . .
Br6 Br 0.57216(11) 1.03362(4) 0.55732(5) 0.0827(2) Uani 1 1 d . . . . .
Br3 Br 0.06617(11) 1.17028(3) 0.55785(5) 0.0839(2) Uani 1 1 d . . . . .
O6 O 0.5663(5) 1.3023(2) 0.67795(19) 0.0605(8) Uani 1 1 d . . . . .
O1 O 0.0904(5) 0.7990(2) 0.67676(19) 0.0591(8) Uani 1 1 d . . . . .
O3 O 0.1454(5) 0.7031(2) 0.7858(2) 0.0636(9) Uani 1 1 d . . . . .
O5 O 0.4617(5) 1.2043(2) 0.7878(2) 0.0629(8) Uani 1 1 d . . . . .
O2 O -0.0188(5) 0.8036(2) 0.7855(2) 0.0624(8) Uani 1 1 d . . . . .
O4 O 0.6234(5) 1.3049(2) 0.7876(2) 0.0629(8) Uani 1 1 d . . . . .
N1 N 0.4151(6) 0.7671(2) 0.7060(2) 0.0577(9) Uani 1 1 d . . . . .
C33 C 0.5687(8) 1.1679(3) 0.5689(3) 0.0604(12) Uani 1 1 d . . . . .
H33 H 0.607518 1.187009 0.521963 0.073 Uiso 1 1 calc R U . . .
N4 N 1.2284(6) 1.2683(2) 0.7062(2) 0.0580(9) Uani 1 1 d . . . . .
C27 C 0.6321(8) 1.5283(3) 0.5706(3) 0.0639(13) Uani 1 1 d . . . . .
H27 H 0.611916 1.549126 0.524055 0.077 Uiso 1 1 calc R U . . .
C9 C 0.0815(8) 1.0255(3) 0.5684(3) 0.0620(12) Uani 1 1 d . . . . .
H9 H 0.123518 1.045734 0.521748 0.074 Uiso 1 1 calc R U . . .
C5 C 0.1484(8) 0.6635(3) 0.5685(3) 0.0633(12) Uani 1 1 d . . . . .
H5 H 0.131523 0.682152 0.521659 0.076 Uiso 1 1 calc R U . . .
N3 N 0.8943(6) 1.3079(2) 0.7072(2) 0.0579(9) Uani 1 1 d . . . . .
N2 N 0.7495(6) 0.8074(2) 0.7050(2) 0.0589(10) Uani 1 1 d . . . . .
C4 C 0.1673(8) 0.5897(3) 0.6070(3) 0.0643(13) Uani 1 1 d . . . . .
C35 C 0.4679(9) 1.0653(3) 0.6739(4) 0.0730(15) Uani 1 1 d . . . . .
H35 H 0.442457 1.016099 0.697026 0.088 Uiso 1 1 calc R U . . .
C37 C 0.5297(9) 1.2021(4) 0.9022(3) 0.0710(14) Uani 1 1 d . . . . .
C21 C 0.7225(8) 0.7280(3) 0.7429(4) 0.0690(14) Uani 1 1 d . . . . .
H21A H 0.738624 0.714153 0.791477 0.083 Uiso 1 1 calc R U . . .
H21B H 0.812550 0.704127 0.724478 0.083 Uiso 1 1 calc R U . . .
C36 C 0.4419(9) 1.1102(3) 0.7084(3) 0.0690(14) Uani 1 1 d . . . . .
H36 H 0.400100 1.090138 0.755092 0.083 Uiso 1 1 calc R U . . .
B3 B 0.0522(9) 0.7383(4) 0.8193(3) 0.0621(13) Uani 1 1 d . . . . .
C24 C 0.6199(8) 0.8434(4) 0.7378(4) 0.0700(14) Uani 1 1 d . . . . .
H24A H 0.620812 0.894510 0.708933 0.084 Uiso 1 1 calc R U . . .
H24B H 0.657045 0.837035 0.782531 0.084 Uiso 1 1 calc R U . . .
C34 C 0.5301(8) 1.0936(3) 0.6067(3) 0.0630(13) Uani 1 1 d . . . . .
C46 C 1.1951(8) 1.3125(4) 0.7482(4) 0.0699(14) Uani 1 1 d . . . . .
H46A H 1.287814 1.350428 0.734145 0.084 Uiso 1 1 calc R U . . .
H46B H 1.201800 1.282208 0.796835 0.084 Uiso 1 1 calc R U . . .
C28 C 0.6642(8) 1.5704(3) 0.6071(4) 0.0653(13) Uani 1 1 d . . . . .
C2 C 0.2101(9) 0.6078(3) 0.7082(3) 0.0686(14) Uani 1 1 d . . . . .
H2 H 0.231102 0.588770 0.754705 0.082 Uiso 1 1 calc R U . . .
C47 C 1.0103(8) 1.3450(3) 0.7376(3) 0.0641(13) Uani 1 1 d . . . . .
H47A H 0.951689 1.341112 0.781732 0.077 Uiso 1 1 calc R U . . .
H47B H 1.024194 1.395685 0.707090 0.077 Uiso 1 1 calc R U . . .
C44 C 1.0980(8) 1.2043(3) 0.7370(3) 0.0647(13) Uani 1 1 d . . . . .
H44A H 1.134321 1.171240 0.781390 0.078 Uiso 1 1 calc R U . . .
H44B H 1.099761 1.179180 0.706675 0.078 Uiso 1 1 calc R U . . .
C1 C 0.1903(7) 0.6815(3) 0.6744(3) 0.0619(12) Uani 1 1 d . . . . .
C31 C 0.4768(7) 1.1851(3) 0.6751(3) 0.0616(12) Uani 1 1 d . . . . .
C12 C -0.0487(9) 0.9637(4) 0.7075(4) 0.0731(15) Uani 1 1 d . . . . .
H12 H -0.091500 0.943100 0.754089 0.088 Uiso 1 1 calc R U . . .
C13 C 0.0184(9) 0.7009(4) 0.9004(3) 0.0728(15) Uani 1 1 d . . . . .
C6 C 0.1563(8) 0.7083(3) 0.6050(3) 0.0639(13) Uani 1 1 d . . . . .
H6 H 0.138270 0.757234 0.581782 0.077 Uiso 1 1 calc R U . . .
C43 C 0.9063(8) 1.2295(3) 0.7464(4) 0.0679(14) Uani 1 1 d . . . . .
H43A H 0.821035 1.204597 0.730800 0.081 Uiso 1 1 calc R U . . .
H43B H 0.873304 1.217290 0.795165 0.081 Uiso 1 1 calc R U . . .
C11 C -0.0298(10) 1.0396(3) 0.6739(4) 0.0744(15) Uani 1 1 d . . . . .
H11 H -0.062404 1.068791 0.696903 0.089 Uiso 1 1 calc R U . . .
C23 C 0.4280(8) 0.8109(4) 0.7468(4) 0.0708(14) Uani 1 1 d . . . . .
H23A H 0.395450 0.781016 0.795359 0.085 Uiso 1 1 calc R U . . .
H23B H 0.342564 0.849360 0.732083 0.085 Uiso 1 1 calc R U . . .
C29 C 0.6993(10) 1.5405(4) 0.6753(4) 0.0749(15) Uani 1 1 d . . . . .
H29 H 0.723327 1.569205 0.698460 0.090 Uiso 1 1 calc R U . . .
C26 C 0.6318(9) 1.4552(3) 0.6065(3) 0.0658(13) Uani 1 1 d . . . . .
H26 H 0.607826 1.426614 0.583169 0.079 Uiso 1 1 calc R U . . .
C22 C 0.5334(8) 0.7040(3) 0.7360(4) 0.0653(13) Uani 1 1 d . . . . .
H22A H 0.542396 0.677958 0.706479 0.078 Uiso 1 1 calc R U . . .
H22B H 0.478728 0.671648 0.781219 0.078 Uiso 1 1 calc R U . . .
C30 C 0.6979(9) 1.4656(4) 0.7089(4) 0.0684(14) Uani 1 1 d . . . . .
H30 H 0.719809 1.445046 0.755304 0.082 Uiso 1 1 calc R U . . .
C8 C 0.0579(9) 0.9524(4) 0.6048(3) 0.0680(14) Uani 1 1 d . . . . .
H8 H 0.086945 0.923361 0.581254 0.082 Uiso 1 1 calc R U . . .
C7 C -0.0060(8) 0.9186(3) 0.6741(3) 0.0610(12) Uani 1 1 d . . . . .
C45 C 0.9762(8) 1.3256(3) 0.6355(3) 0.0672(13) Uani 1 1 d . . . . .
H45A H 0.955807 1.375481 0.606487 0.081 Uiso 1 1 calc R U . . .
H45B H 0.918918 1.295729 0.616538 0.081 Uiso 1 1 calc R U . . .
C32 C 0.5456(9) 1.2112(3) 0.6058(4) 0.0670(13) Uani 1 1 d . . . . .
H32 H 0.577746 1.259854 0.582912 0.080 Uiso 1 1 calc R U . . .
B1 B 0.1891(8) 0.7370(3) 0.7120(4) 0.0614(13) Uani 1 1 d . . . . .
C25 C 0.6657(8) 1.4207(3) 0.6767(3) 0.0634(12) Uani 1 1 d . . . . .
C10 C 0.0386(9) 1.0682(3) 0.6057(4) 0.0699(15) Uani 1 1 d . . . . .
B5 B 0.5355(8) 1.2380(4) 0.8221(3) 0.0613(13) Uani 1 1 d . . . . .
C3 C 0.1996(9) 0.5607(3) 0.6750(3) 0.0708(14) Uani 1 1 d . . . . .
H3 H 0.214245 0.511517 0.698593 0.085 Uiso 1 1 calc R U . . .
C01L C 1.1841(8) 1.3127(3) 0.6354(3) 0.0639(12) Uani 1 1 d . . . . .
H01A H 1.219352 1.288554 0.605347 0.077 Uiso 1 1 calc R U . . .
H01B H 1.250698 1.358453 0.617900 0.077 Uiso 1 1 calc R U . . .
C19 C 0.4956(7) 0.8110(3) 0.6337(3) 0.0626(12) Uani 1 1 d . . . . .
H19A H 0.433634 0.855980 0.614712 0.075 Uiso 1 1 calc R U . . .
H19B H 0.479488 0.785106 0.604874 0.075 Uiso 1 1 calc R U . . .
C20 C 0.7030(8) 0.8268(3) 0.6333(3) 0.0666(13) Uani 1 1 d . . . . .
H20A H 0.773957 0.799036 0.612839 0.080 Uiso 1 1 calc R U . . .
H20B H 0.731837 0.877376 0.605680 0.080 Uiso 1 1 calc R U . . .
B2 B -0.0203(8) 0.8320(3) 0.7113(3) 0.0592(13) Uani 1 1 d . . . . .
B4 B 0.6574(8) 1.3338(3) 0.7140(4) 0.0621(13) Uani 1 1 d . . . . .
C18 C 0.0767(14) 0.6323(5) 0.9361(5) 0.096(2) Uani 1 1 d . . . . .
H18 H 0.138014 0.608769 0.911610 0.115 Uiso 1 1 calc R U . . .
B6 B 0.4555(8) 1.2393(3) 0.7121(3) 0.0591(12) Uani 1 1 d . . . . .
C38 C 0.4507(14) 1.1331(5) 0.9394(5) 0.099(2) Uani 1 1 d . . . . .
H38 H 0.393053 1.111012 0.915610 0.118 Uiso 1 1 calc R U . . .
C42 C 0.6099(16) 1.2343(5) 0.9403(4) 0.100(3) Uani 1 1 d . . . . .
H42 H 0.664814 1.279876 0.917554 0.120 Uiso 1 1 calc R U . . .
C39 C 0.4553(18) 1.0963(7) 1.0108(5) 0.122(3) Uani 1 1 d . . . . .
H39 H 0.407861 1.049606 1.034506 0.146 Uiso 1 1 calc R U . . .
C41 C 0.6085(17) 1.1986(6) 1.0128(5) 0.111(3) Uani 1 1 d . . . . .
H41 H 0.658946 1.220637 1.038213 0.133 Uiso 1 1 calc R U . . .
C14 C -0.0775(14) 0.7331(5) 0.9402(4) 0.093(2) Uani 1 1 d . . . . .
H14 H -0.121196 0.778897 0.917722 0.112 Uiso 1 1 calc R U . . .
C17 C 0.0465(18) 0.5974(6) 1.0074(5) 0.115(3) Uani 1 1 d . . . . .
H17 H 0.090383 0.551899 1.031145 0.138 Uiso 1 1 calc R U . . .
Br5 Br 0.5390(4) 1.08133(10) 1.14207(6) 0.2009(11) Uani 1 1 d . . . . .
C15 C -0.1084(18) 0.6996(6) 1.0098(5) 0.116(3) Uani 1 1 d . . . . .
H15 H -0.168334 0.723211 1.034440 0.139 Uiso 1 1 calc R U . . .
Br2 Br -0.1077(4) 0.58104(9) 1.14034(6) 0.1917(10) Uani 1 1 d . . . . .
C16 C -0.054(2) 0.6336(6) 1.0429(4) 0.119(4) Uani 1 1 d . . . . .
C40 C 0.533(2) 1.1326(6) 1.0440(4) 0.119(4) Uani 1 1 d . . . . .
C55 C 0.055(6) 1.016(3) 1.119(2) 0.265(13) Uani 0.5 1 d D U P A -1
H55A H 0.023708 1.060675 1.120710 0.398 Uiso 0.5 1 calc R U P A -1
H55B H -0.020215 0.977640 1.153498 0.398 Uiso 0.5 1 calc R U P A -1
H55C H 0.180056 1.006693 1.127555 0.398 Uiso 0.5 1 calc R U P A -1
C56 C 0.027(5) 1.0185(17) 1.0479(18) 0.257(12) Uani 0.5 1 d DG U P A -1
C61 C 0.064(6) 0.9594(17) 1.0323(19) 0.253(12) Uani 0.5 1 d DG U P A -1
H61 H 0.105808 0.917709 1.065532 0.304 Uiso 0.5 1 calc R U P A -1
C60 C 0.038(6) 0.963(2) 0.967(2) 0.255(12) Uani 0.5 1 d G U P A -1
H60 H 0.062151 0.923251 0.956617 0.306 Uiso 0.5 1 calc R U P A -1
C59 C -0.025(6) 1.025(3) 0.9174(17) 0.254(12) Uani 0.5 1 d G U P A -1
H59 H -0.042501 1.027367 0.873732 0.305 Uiso 0.5 1 calc R U P A -1
C58 C -0.062(6) 1.084(2) 0.933(2) 0.254(12) Uani 0.5 1 d G U P A -1
H58 H -0.103495 1.125942 0.899761 0.304 Uiso 0.5 1 calc R U P A -1
C57 C -0.035(5) 1.0809(16) 0.998(2) 0.255(12) Uani 0.5 1 d DG U P A -1
H57 H -0.059839 1.120402 1.008676 0.305 Uiso 0.5 1 calc R U P A -1
C48 C 0.449(6) 0.533(2) 1.1029(17) 0.237(11) Uani 0.5 1 d D U P B -1
H48A H 0.384259 0.491933 1.137381 0.356 Uiso 0.5 1 calc R U P B -1
H48B H 0.561503 0.540260 1.119267 0.356 Uiso 0.5 1 calc R U P B -1
H48C H 0.377653 0.575050 1.093731 0.356 Uiso 0.5 1 calc R U P B -1
C52 C 0.563(5) 0.503(2) 0.9149(14) 0.230(10) Uani 0.5 1 d G U P B -1
H52 H 0.588166 0.496271 0.874150 0.276 Uiso 0.5 1 calc R U P B -1
C51 C 0.620(5) 0.566(2) 0.9188(14) 0.230(10) Uani 0.5 1 d G U P B -1
H51 H 0.682581 0.601729 0.880585 0.276 Uiso 0.5 1 calc R U P B -1
C50 C 0.583(5) 0.5754(16) 0.9798(17) 0.230(9) Uani 0.5 1 d DG U P B -1
H50 H 0.620391 0.617707 0.982333 0.276 Uiso 0.5 1 calc R U P B -1
C49 C 0.489(5) 0.5218(17) 1.0369(13) 0.230(9) Uani 0.5 1 d DG U P B -1
C54 C 0.432(6) 0.4586(17) 1.0330(15) 0.227(9) Uani 0.5 1 d DG U P B -1
H54 H 0.369371 0.422767 1.071212 0.273 Uiso 0.5 1 calc R U P B -1
C53 C 0.469(6) 0.449(2) 0.9720(19) 0.227(9) Uani 0.5 1 d G U P B -1
H53 H 0.431558 0.406789 0.969464 0.272 Uiso 0.5 1 calc R U P B -1


_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
Br4 C28 1.909(6) . ?
Br1 C4 1.906(6) . ?
Br6 C34 1.915(6) . ?
Br3 C10 1.910(6) . ?
O6 B4 1.395(8) . ?
O6 B6 1.412(7) . ?
O1 B1 1.415(8) . ?
O1 B2 1.397(8) . ?
O3 B3 1.350(9) . ?
O3 B1 1.440(8) . ?
O5 B5 1.333(8) . ?
O5 B6 1.475(7) . ?
O2 B3 1.358(8) . ?
O2 B2 1.443(8) . ?
O4 B5 1.390(8) . ?
O4 B4 1.427(8) . ?
N1 C23 1.482(8) . ?
N1 C22 1.499(7) . ?
N1 B1 1.762(7) . ?
N1 C19 1.497(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.411(8) . ?
C33 C32 1.398(9) . ?
N4 C46 1.508(8) . ?
N4 C44 1.506(7) . ?
N4 C01L 1.471(7) . ?
N4 B6 1.779(8) 1_655 ?
C27 H27 0.9300 . ?
C27 C28 1.401(9) . ?
C27 C26 1.368(8) . ?
C9 H9 0.9300 . ?
C9 C8 1.374(8) . ?
C9 C10 1.413(10) . ?
C5 H5 0.9300 . ?
C5 C4 1.403(9) . ?
C5 C6 1.419(9) . ?
N3 C47 1.493(7) . ?
N3 C43 1.477(7) . ?
N3 C45 1.487(8) . ?
N3 B4 1.842(8) . ?
N2 C21 1.490(7) . ?
N2 C24 1.494(8) . ?
N2 C20 1.481(8) . ?
N2 B2 1.810(7) 1_655 ?
C4 C3 1.363(9) . ?
C35 H35 0.9300 . ?
C35 C36 1.388(10) . ?
C35 C34 1.342(10) . ?
C37 B5 1.553(9) . ?
C37 C38 1.402(11) . ?
C37 C42 1.397(11) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.524(8) . ?
C36 H36 0.9300 . ?
C36 C31 1.411(8) . ?
B3 C13 1.572(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C23 1.534(8) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.512(8) . ?
C28 C29 1.372(10) . ?
C2 H2 0.9300 . ?
C2 C1 1.389(9) . ?
C2 C3 1.407(10) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C43 1.532(8) . ?
C1 C6 1.393(9) . ?
C1 B1 1.627(9) . ?
C31 C32 1.396(9) . ?
C31 B6 1.592(9) . ?
C12 H12 0.9300 . ?
C12 C11 1.416(9) . ?
C12 C7 1.391(10) . ?
C13 C18 1.381(11) . ?
C13 C14 1.409(12) . ?
C6 H6 0.9300 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C11 H11 0.9300 . ?
C11 C10 1.372(10) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C29 H29 0.9300 . ?
C29 C30 1.395(9) . ?
C26 H26 0.9300 . ?
C26 C25 1.411(9) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C30 H30 0.9300 . ?
C30 C25 1.378(9) . ?
C8 H8 0.9300 . ?
C8 C7 1.386(9) . ?
C7 B2 1.612(8) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C01L 1.561(8) . ?
C32 H32 0.9300 . ?
C25 B4 1.616(8) . ?
C3 H3 0.9300 . ?
C01L H01A 0.9700 . ?
C01L H01B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.570(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C18 H18 0.9300 . ?
C18 C17 1.384(13) . ?
C38 H38 0.9300 . ?
C38 C39 1.394(13) . ?
C42 H42 0.9300 . ?
C42 C41 1.409(12) . ?
C39 H39 0.9300 . ?
C39 C40 1.367(18) . ?
C41 H41 0.9300 . ?
C41 C40 1.334(17) . ?
C14 H14 0.9300 . ?
C14 C15 1.352(13) . ?
C17 H17 0.9300 . ?
C17 C16 1.418(18) . ?
Br5 C40 1.919(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.320(17) . ?
Br2 C16 1.910(8) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C55 C56 1.518(13) . ?
C56 C61 1.3900 . ?
C56 C57 1.3900 . ?
C61 H61 0.9300 . ?
C61 C60 1.3900 . ?
C60 H60 0.9300 . ?
C60 C59 1.3900 . ?
C59 H59 0.9300 . ?
C59 C58 1.3900 . ?
C58 H58 0.9300 . ?
C58 C57 1.3900 . ?
C57 H57 0.9300 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C48 C49 1.516(13) . ?
C52 H52 0.9300 . ?
C52 C51 1.3900 . ?
C52 C53 1.3900 . ?
C51 H51 0.9300 . ?
C51 C50 1.3900 . ?
C50 H50 0.9300 . ?
C50 C49 1.3900 . ?
C49 C54 1.3900 . ?
C54 H54 0.9300 . ?
C54 C53 1.3900 . ?
C53 H53 0.9300 . ?

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
B4 O6 B6 122.2(5) . . ?
B2 O1 B1 122.7(5) . . ?
B3 O3 B1 120.5(5) . . ?
B5 O5 B6 121.2(5) . . ?
B3 O2 B2 119.3(5) . . ?
B5 O4 B4 119.3(5) . . ?
C23 N1 C22 107.2(5) . . ?
C23 N1 B1 110.1(4) . . ?
C23 N1 C19 107.9(5) . . ?
C22 N1 B1 109.9(4) . . ?
C19 N1 C22 107.0(4) . . ?
C19 N1 B1 114.5(4) . . ?
C34 C33 H33 121.8 . . ?
C32 C33 H33 121.8 . . ?
C32 C33 C34 116.5(6) . . ?
C46 N4 B6 108.9(4) . 1_655 ?
C44 N4 C46 107.3(5) . . ?
C44 N4 B6 110.1(4) . 1_655 ?
C01L N4 C46 107.4(5) . . ?
C01L N4 C44 108.5(4) . . ?
C01L N4 B6 114.4(4) . 1_655 ?
C28 C27 H27 121.4 . . ?
C26 C27 H27 121.4 . . ?
C26 C27 C28 117.1(6) . . ?
C8 C9 H9 121.8 . . ?
C8 C9 C10 116.4(6) . . ?
C10 C9 H9 121.8 . . ?
C4 C5 H5 121.8 . . ?
C4 C5 C6 116.4(6) . . ?
C6 C5 H5 121.8 . . ?
C47 N3 B4 109.6(4) . . ?
C43 N3 C47 108.3(4) . . ?
C43 N3 C45 107.4(5) . . ?
C43 N3 B4 109.4(4) . . ?
C45 N3 C47 106.7(5) . . ?
C45 N3 B4 115.2(4) . . ?
C21 N2 C24 108.9(5) . . ?
C21 N2 B2 108.7(4) . 1_655 ?
C24 N2 B2 109.5(4) . 1_655 ?
C20 N2 C21 107.5(5) . . ?
C20 N2 C24 107.9(5) . . ?
C20 N2 B2 114.3(4) . 1_655 ?
C5 C4 Br1 116.9(5) . . ?
C3 C4 Br1 119.5(5) . . ?
C3 C4 C5 123.6(6) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C34 C35 C36 119.2(6) . . ?
C38 C37 B5 120.5(7) . . ?
C42 C37 B5 122.5(7) . . ?
C42 C37 C38 116.8(7) . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
N2 C21 C22 110.7(5) . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C35 C36 H36 118.9 . . ?
C35 C36 C31 122.3(6) . . ?
C31 C36 H36 118.9 . . ?
O3 B3 O2 122.5(5) . . ?
O3 B3 C13 118.7(6) . . ?
O2 B3 C13 118.8(6) . . ?
N2 C24 H24A 109.7 . . ?
N2 C24 H24B 109.7 . . ?
N2 C24 C23 110.0(5) . . ?
H24A C24 H24B 108.2 . . ?
C23 C24 H24A 109.7 . . ?
C23 C24 H24B 109.7 . . ?
C33 C34 Br6 116.5(5) . . ?
C35 C34 Br6 120.8(5) . . ?
C35 C34 C33 122.7(6) . . ?
N4 C46 H46A 109.6 . . ?
N4 C46 H46B 109.6 . . ?
N4 C46 C47 110.1(5) . . ?
H46A C46 H46B 108.1 . . ?
C47 C46 H46A 109.6 . . ?
C47 C46 H46B 109.6 . . ?
C27 C28 Br4 118.1(5) . . ?
C29 C28 Br4 119.8(5) . . ?
C29 C28 C27 122.1(5) . . ?
C1 C2 H2 118.7 . . ?
C1 C2 C3 122.7(6) . . ?
C3 C2 H2 118.7 . . ?
N3 C47 C46 111.0(5) . . ?
N3 C47 H47A 109.4 . . ?
N3 C47 H47B 109.4 . . ?
C46 C47 H47A 109.4 . . ?
C46 C47 H47B 109.4 . . ?
H47A C47 H47B 108.0 . . ?
N4 C44 H44A 109.7 . . ?
N4 C44 H44B 109.7 . . ?
N4 C44 C43 109.6(4) . . ?
H44A C44 H44B 108.2 . . ?
C43 C44 H44A 109.7 . . ?
C43 C44 H44B 109.7 . . ?
C2 C1 C6 117.4(6) . . ?
C2 C1 B1 124.2(6) . . ?
C6 C1 B1 118.2(5) . . ?
C36 C31 B6 124.8(6) . . ?
C32 C31 C36 115.8(6) . . ?
C32 C31 B6 119.2(5) . . ?
C11 C12 H12 118.5 . . ?
C7 C12 H12 118.5 . . ?
C7 C12 C11 123.0(6) . . ?
C18 C13 B3 120.4(7) . . ?
C18 C13 C14 116.5(7) . . ?
C14 C13 B3 123.1(7) . . ?
C5 C6 H6 118.9 . . ?
C1 C6 C5 122.3(6) . . ?
C1 C6 H6 118.9 . . ?
N3 C43 C44 111.3(5) . . ?
N3 C43 H43A 109.4 . . ?
N3 C43 H43B 109.4 . . ?
C44 C43 H43A 109.4 . . ?
C44 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
C12 C11 H11 121.5 . . ?
C10 C11 C12 117.0(6) . . ?
C10 C11 H11 121.5 . . ?
N1 C23 C24 111.4(5) . . ?
N1 C23 H23A 109.3 . . ?
N1 C23 H23B 109.3 . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C28 C29 H29 121.0 . . ?
C28 C29 C30 118.0(6) . . ?
C30 C29 H29 121.0 . . ?
C27 C26 H26 118.0 . . ?
C27 C26 C25 123.9(6) . . ?
C25 C26 H26 118.0 . . ?
N1 C22 C21 111.2(4) . . ?
N1 C22 H22A 109.4 . . ?
N1 C22 H22B 109.4 . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C29 C30 H30 118.4 . . ?
C25 C30 C29 123.2(6) . . ?
C25 C30 H30 118.4 . . ?
C9 C8 H8 117.6 . . ?
C9 C8 C7 124.9(6) . . ?
C7 C8 H8 117.6 . . ?
C12 C7 B2 124.3(6) . . ?
C8 C7 C12 115.9(6) . . ?
C8 C7 B2 119.8(6) . . ?
N3 C45 H45A 109.6 . . ?
N3 C45 H45B 109.6 . . ?
N3 C45 C01L 110.3(5) . . ?
H45A C45 H45B 108.1 . . ?
C01L C45 H45A 109.6 . . ?
C01L C45 H45B 109.6 . . ?
C33 C32 H32 118.3 . . ?
C31 C32 C33 123.3(6) . . ?
C31 C32 H32 118.3 . . ?
O1 B1 O3 115.3(5) . . ?
O1 B1 N1 106.3(4) . . ?
O1 B1 C1 111.6(5) . . ?
O3 B1 N1 101.7(4) . . ?
O3 B1 C1 113.8(5) . . ?
C1 B1 N1 107.0(4) . . ?
C26 C25 B4 119.5(6) . . ?
C30 C25 C26 115.6(6) . . ?
C30 C25 B4 124.9(6) . . ?
C9 C10 Br3 118.5(5) . . ?
C11 C10 Br3 118.7(5) . . ?
C11 C10 C9 122.8(6) . . ?
O5 B5 O4 121.5(5) . . ?
O5 B5 C37 120.4(6) . . ?
O4 B5 C37 118.1(6) . . ?
C4 C3 C2 117.6(6) . . ?
C4 C3 H3 121.2 . . ?
C2 C3 H3 121.2 . . ?
N4 C01L C45 109.7(5) . . ?
N4 C01L H01A 109.7 . . ?
N4 C01L H01B 109.7 . . ?
C45 C01L H01A 109.7 . . ?
C45 C01L H01B 109.7 . . ?
H01A C01L H01B 108.2 . . ?
N1 C19 H19A 109.6 . . ?
N1 C19 H19B 109.6 . . ?
N1 C19 C20 110.3(5) . . ?
H19A C19 H19B 108.1 . . ?
C20 C19 H19A 109.6 . . ?
C20 C19 H19B 109.6 . . ?
N2 C20 C19 109.8(5) . . ?
N2 C20 H20A 109.7 . . ?
N2 C20 H20B 109.7 . . ?
C19 C20 H20A 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
O1 B2 O2 116.7(5) . . ?
O1 B2 N2 105.6(4) . 1_455 ?
O1 B2 C7 113.1(5) . . ?
O2 B2 N2 100.0(4) . 1_455 ?
O2 B2 C7 113.7(5) . . ?
C7 B2 N2 105.7(4) . 1_455 ?
O6 B4 O4 118.3(5) . . ?
O6 B4 N3 104.5(5) . . ?
O6 B4 C25 112.8(5) . . ?
O4 B4 N3 99.3(4) . . ?
O4 B4 C25 114.6(5) . . ?
C25 B4 N3 104.6(4) . . ?
C13 C18 H18 119.1 . . ?
C13 C18 C17 121.8(10) . . ?
C17 C18 H18 119.1 . . ?
O6 B6 O5 115.2(5) . . ?
O6 B6 N4 105.8(4) . 1_455 ?
O6 B6 C31 112.7(5) . . ?
O5 B6 N4 101.1(4) . 1_455 ?
O5 B6 C31 113.6(5) . . ?
C31 B6 N4 107.0(4) . 1_455 ?
C37 C38 H38 118.7 . . ?
C39 C38 C37 122.6(10) . . ?
C39 C38 H38 118.7 . . ?
C37 C42 H42 119.6 . . ?
C37 C42 C41 120.8(9) . . ?
C41 C42 H42 119.6 . . ?
C38 C39 H39 121.8 . . ?
C40 C39 C38 116.4(10) . . ?
C40 C39 H39 121.8 . . ?
C42 C41 H41 120.8 . . ?
C40 C41 C42 118.4(9) . . ?
C40 C41 H41 120.8 . . ?
C13 C14 H14 118.9 . . ?
C15 C14 C13 122.3(9) . . ?
C15 C14 H14 118.9 . . ?
C18 C17 H17 121.2 . . ?
C18 C17 C16 117.7(10) . . ?
C16 C17 H17 121.2 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.3(10) . . ?
C16 C15 H15 119.8 . . ?
C17 C16 Br2 116.4(8) . . ?
C15 C16 C17 121.3(8) . . ?
C15 C16 Br2 122.3(9) . . ?
C39 C40 Br5 116.1(9) . . ?
C41 C40 C39 124.8(8) . . ?
C41 C40 Br5 119.1(9) . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
C61 C56 C55 120.5(10) . . ?
C61 C56 C57 120.0 . . ?
C57 C56 C55 119.5(10) . . ?
C56 C61 H61 120.0 . . ?
C56 C61 C60 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C60 H60 120.0 . . ?
C59 C60 C61 120.0 . . ?
C59 C60 H60 120.0 . . ?
C60 C59 H59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C59 C58 H58 120.0 . . ?
C57 C58 C59 120.0 . . ?
C57 C58 H58 120.0 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 120.0 . . ?
C58 C57 H57 120.0 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C51 H51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C50 H50 120.0 . . ?
C49 C50 C51 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C49 C48 119.2(10) . . ?
C50 C49 C54 120.0 . . ?
C54 C49 C48 120.8(10) . . ?
C49 C54 H54 120.0 . . ?
C53 C54 C49 120.0 . . ?
C53 C54 H54 120.0 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 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
Br4 C28 C29 C30 -179.6(5) . . . . ?
Br1 C4 C3 C2 -178.4(5) . . . . ?
O3 B3 C13 C18 -2.6(9) . . . . ?
O3 B3 C13 C14 -179.9(7) . . . . ?
O2 B3 C13 C18 175.1(7) . . . . ?
O2 B3 C13 C14 -2.1(10) . . . . ?
N1 C19 C20 N2 -12.0(7) . . . . ?
N4 C46 C47 N3 16.9(7) . . . . ?
N4 C44 C43 N3 14.7(7) . . . . ?
C27 C28 C29 C30 -1.6(10) . . . . ?
C27 C26 C25 C30 0.9(10) . . . . ?
C27 C26 C25 B4 178.7(6) . . . . ?
C9 C8 C7 C12 0.2(9) . . . . ?
C9 C8 C7 B2 -177.8(6) . . . . ?
C5 C4 C3 C2 1.5(10) . . . . ?
N3 C45 C01L N4 16.0(7) . . . . ?
N2 C21 C22 N1 -11.6(8) . . . . ?
N2 C24 C23 N1 -14.0(8) . . . . ?
C4 C5 C6 C1 3.2(9) . . . . ?
C35 C36 C31 C32 -2.3(9) . . . . ?
C35 C36 C31 B6 -178.1(6) . . . . ?
C37 C38 C39 C40 3.3(18) . . . . ?
C37 C42 C41 C40 1.8(17) . . . . ?
C21 N2 C24 C23 -49.3(7) . . . . ?
C21 N2 C20 C19 65.6(6) . . . . ?
C36 C35 C34 Br6 178.9(5) . . . . ?
C36 C35 C34 C33 -0.8(10) . . . . ?
C36 C31 C32 C33 4.1(9) . . . . ?
C36 C31 B6 O6 154.8(6) . . . . ?
C36 C31 B6 O5 21.4(8) . . . . ?
C36 C31 B6 N4 -89.3(6) . . . 1_455 ?
B3 O3 B1 O1 -15.7(7) . . . . ?
B3 O3 B1 N1 98.9(5) . . . . ?
B3 O3 B1 C1 -146.4(5) . . . . ?
B3 O2 B2 O1 -15.3(7) . . . . ?
B3 O2 B2 N2 98.0(5) . . . 1_455 ?
B3 O2 B2 C7 -149.7(5) . . . . ?
B3 C13 C18 C17 -178.9(9) . . . . ?
B3 C13 C14 C15 178.7(9) . . . . ?
C24 N2 C21 C22 63.8(7) . . . . ?
C24 N2 C20 C19 -51.6(6) . . . . ?
C34 C33 C32 C31 -4.2(9) . . . . ?
C34 C35 C36 C31 0.7(11) . . . . ?
C46 N4 C44 C43 49.2(6) . . . . ?
C46 N4 C01L C45 -67.1(6) . . . . ?
C28 C27 C26 C25 -1.5(10) . . . . ?
C28 C29 C30 C25 0.9(11) . . . . ?
C2 C1 C6 C5 -2.3(9) . . . . ?
C2 C1 B1 O1 -153.7(6) . . . . ?
C2 C1 B1 O3 -21.1(8) . . . . ?
C2 C1 B1 N1 90.5(6) . . . . ?
C47 N3 C43 C44 -65.6(7) . . . . ?
C47 N3 C45 C01L 48.9(6) . . . . ?
C47 N3 B4 O6 174.0(5) . . . . ?
C47 N3 B4 O4 -63.4(5) . . . . ?
C47 N3 B4 C25 55.2(6) . . . . ?
C44 N4 C46 C47 -67.4(6) . . . . ?
C44 N4 C01L C45 48.6(6) . . . . ?
C1 C2 C3 C4 -0.5(10) . . . . ?
C12 C11 C10 Br3 179.9(5) . . . . ?
C12 C11 C10 C9 3.0(10) . . . . ?
C12 C7 B2 O1 -156.9(6) . . . . ?
C12 C7 B2 O2 -20.8(8) . . . . ?
C12 C7 B2 N2 88.0(7) . . . 1_455 ?
C13 C18 C17 C16 2.5(16) . . . . ?
C13 C14 C15 C16 -2.4(17) . . . . ?
C6 C5 C4 Br1 177.1(4) . . . . ?
C6 C5 C4 C3 -2.8(9) . . . . ?
C6 C1 B1 O1 21.5(7) . . . . ?
C6 C1 B1 O3 154.1(5) . . . . ?
C6 C1 B1 N1 -94.4(6) . . . . ?
C43 N3 C47 C46 47.5(7) . . . . ?
C43 N3 C45 C01L -67.1(6) . . . . ?
C43 N3 B4 O6 -67.3(6) . . . . ?
C43 N3 B4 O4 55.3(6) . . . . ?
C43 N3 B4 C25 173.9(5) . . . . ?
C11 C12 C7 C8 0.3(10) . . . . ?
C11 C12 C7 B2 178.2(6) . . . . ?
C23 N1 C22 C21 -50.7(7) . . . . ?
C23 N1 B1 O1 67.7(6) . . . . ?
C23 N1 B1 O3 -53.4(6) . . . . ?
C23 N1 B1 C1 -172.9(5) . . . . ?
C23 N1 C19 C20 64.1(6) . . . . ?
C29 C30 C25 C26 -0.6(10) . . . . ?
C29 C30 C25 B4 -178.3(6) . . . . ?
C26 C27 C28 Br4 179.9(5) . . . . ?
C26 C27 C28 C29 1.9(10) . . . . ?
C26 C25 B4 O6 -17.5(8) . . . . ?
C26 C25 B4 O4 -156.9(5) . . . . ?
C26 C25 B4 N3 95.5(6) . . . . ?
C22 N1 C23 C24 65.3(7) . . . . ?
C22 N1 B1 O1 -174.5(5) . . . . ?
C22 N1 B1 O3 64.5(6) . . . . ?
C22 N1 B1 C1 -55.1(6) . . . . ?
C22 N1 C19 C20 -50.9(6) . . . . ?
C30 C25 B4 O6 160.1(6) . . . . ?
C30 C25 B4 O4 20.8(8) . . . . ?
C30 C25 B4 N3 -86.9(7) . . . . ?
C8 C9 C10 Br3 -179.4(5) . . . . ?
C8 C9 C10 C11 -2.5(9) . . . . ?
C8 C7 B2 O1 20.9(8) . . . . ?
C8 C7 B2 O2 157.1(5) . . . . ?
C8 C7 B2 N2 -94.2(6) . . . 1_455 ?
C7 C12 C11 C10 -1.8(11) . . . . ?
C45 N3 C47 C46 -67.9(6) . . . . ?
C45 N3 C43 C44 49.3(6) . . . . ?
C45 N3 B4 O6 53.7(6) . . . . ?
C45 N3 B4 O4 176.3(4) . . . . ?
C45 N3 B4 C25 -65.1(6) . . . . ?
C32 C33 C34 Br6 -177.3(4) . . . . ?
C32 C33 C34 C35 2.4(9) . . . . ?
C32 C31 B6 O6 -20.9(7) . . . . ?
C32 C31 B6 O5 -154.3(5) . . . . ?
C32 C31 B6 N4 95.0(6) . . . 1_455 ?
B1 O1 B2 O2 5.1(8) . . . . ?
B1 O1 B2 N2 -105.0(5) . . . 1_455 ?
B1 O1 B2 C7 139.9(5) . . . . ?
B1 O3 B3 O2 6.1(8) . . . . ?
B1 O3 B3 C13 -176.2(5) . . . . ?
B1 N1 C23 C24 -175.2(5) . . . . ?
B1 N1 C22 C21 -170.3(5) . . . . ?
B1 N1 C19 C20 -172.9(4) . . . . ?
B1 C1 C6 C5 -177.8(5) . . . . ?
C10 C9 C8 C7 0.8(9) . . . . ?
B5 O5 B6 O6 13.6(7) . . . . ?
B5 O5 B6 N4 -100.0(5) . . . 1_455 ?
B5 O5 B6 C31 145.7(5) . . . . ?
B5 O4 B4 O6 14.4(8) . . . . ?
B5 O4 B4 N3 -97.7(5) . . . . ?
B5 O4 B4 C25 151.4(5) . . . . ?
B5 C37 C38 C39 174.7(9) . . . . ?
B5 C37 C42 C41 -177.2(8) . . . . ?
C3 C2 C1 C6 0.9(9) . . . . ?
C3 C2 C1 B1 176.1(6) . . . . ?
C01L N4 C46 C47 49.1(6) . . . . ?
C01L N4 C44 C43 -66.6(6) . . . . ?
C19 N1 C23 C24 -49.6(7) . . . . ?
C19 N1 C22 C21 64.8(6) . . . . ?
C19 N1 B1 O1 -54.1(6) . . . . ?
C19 N1 B1 O3 -175.1(5) . . . . ?
C19 N1 B1 C1 65.3(6) . . . . ?
C20 N2 C21 C22 -52.8(7) . . . . ?
C20 N2 C24 C23 67.0(6) . . . . ?
B2 O1 B1 O3 9.7(8) . . . . ?
B2 O1 B1 N1 -102.1(5) . . . . ?
B2 O1 B1 C1 141.5(5) . . . . ?
B2 O2 B3 O3 9.9(8) . . . . ?
B2 O2 B3 C13 -167.8(5) . . . . ?
B2 N2 C21 C22 -177.0(5) 1_655 . . . ?
B2 N2 C24 C23 -168.0(5) 1_655 . . . ?
B2 N2 C20 C19 -173.7(4) 1_655 . . . ?
B4 O6 B6 O5 -7.5(8) . . . . ?
B4 O6 B6 N4 103.3(5) . . . 1_455 ?
B4 O6 B6 C31 -140.1(5) . . . . ?
B4 O4 B5 O5 -8.6(8) . . . . ?
B4 O4 B5 C37 169.7(5) . . . . ?
B4 N3 C47 C46 166.8(5) . . . . ?
B4 N3 C43 C44 175.0(5) . . . . ?
B4 N3 C45 C01L 170.8(4) . . . . ?
C18 C13 C14 C15 1.4(14) . . . . ?
C18 C17 C16 C15 -3.5(18) . . . . ?
C18 C17 C16 Br2 175.7(8) . . . . ?
B6 O6 B4 O4 -5.9(8) . . . . ?
B6 O6 B4 N3 103.3(5) . . . . ?
B6 O6 B4 C25 -143.6(5) . . . . ?
B6 O5 B5 O4 -5.6(8) . . . . ?
B6 O5 B5 C37 176.1(5) . . . . ?
B6 N4 C46 C47 173.5(5) 1_655 . . . ?
B6 N4 C44 C43 167.5(5) 1_655 . . . ?
B6 N4 C01L C45 172.0(4) 1_655 . . . ?
B6 C31 C32 C33 -179.8(5) . . . . ?
C38 C37 B5 O5 1.5(10) . . . . ?
C38 C37 B5 O4 -176.8(7) . . . . ?
C38 C37 C42 C41 -0.6(14) . . . . ?
C38 C39 C40 C41 -2(2) . . . . ?
C38 C39 C40 Br5 -179.9(9) . . . . ?
C42 C37 B5 O5 178.0(7) . . . . ?
C42 C37 B5 O4 -0.3(10) . . . . ?
C42 C37 C38 C39 -2.0(15) . . . . ?
C42 C41 C40 C39 0(2) . . . . ?
C42 C41 C40 Br5 177.3(9) . . . . ?
C14 C13 C18 C17 -1.5(14) . . . . ?
C14 C15 C16 C17 3.4(19) . . . . ?
C14 C15 C16 Br2 -175.7(9) . . . . ?
C55 C56 C61 C60 180.0(2) . . . . ?
C55 C56 C57 C58 180.0(2) . . . . ?
C56 C61 C60 C59 0.0 . . . . ?
C61 C56 C57 C58 0.0 . . . . ?
C61 C60 C59 C58 0.0 . . . . ?
C60 C59 C58 C57 0.0 . . . . ?
C59 C58 C57 C56 0.0 . . . . ?
C57 C56 C61 C60 0.0 . . . . ?
C48 C49 C54 C53 180.0(2) . . . . ?
C52 C51 C50 C49 0.0 . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C51 C50 C49 C48 180.0(2) . . . . ?
C51 C50 C49 C54 0.0 . . . . ?
C50 C49 C54 C53 0.0 . . . . ?
C49 C54 C53 C52 0.0 . . . . ?
C53 C52 C51 C50 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.603
_oxdiff_exptl_absorpt_empirical_full_min 0.741
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5258(15) 16540 25146 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.4742(15) 16502 25146 nmt -0.9999 -0.0000 0.0000 -0.0003 -0.9998 -0.0003
-0.4841 -0.8460 1.0000

_twin_special_details            
;
Component 2 rotated by -179.9937° 
around [-0.00 0.00 1.00] (reciprocal) or [-0.22 -0.38 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_P-Cl
_database_code_depnum_ccdc_archive 'CCDC 2131641'
loop_
_audit_author_name
_audit_author_address
'Subhrajyoti Bhandary'
;Ghent University
Belgium
;
_audit_update_record             
;
2021-12-29 deposited with the CCDC.	2022-02-03 downloaded from the CCDC.
;
_audit_creation_date             2021-12-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C24 H24 B3 Cl3 N2 O3), C7 H8'
_chemical_formula_sum            'C55 H56 B6 Cl6 N4 O6'
_chemical_formula_weight         1146.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H16 N2 Cl3 B3 O3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   7.4070(2)
_cell_length_b                   19.9475(6)
_cell_length_c                   20.9507(7)
_cell_angle_alpha                66.186(3)
_cell_angle_beta                 84.935(2)
_cell_angle_gamma                89.714(2)
_cell_volume                     2819.29(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11211
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      73.7820
_cell_measurement_theta_min      4.4380
_shelx_estimated_absorpt_T_max   0.882
_shelx_estimated_absorpt_T_min   0.628
_exptl_absorpt_coefficient_mu    3.206
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82474
_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    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            51594
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.917
_diffrn_reflns_theta_min         2.586
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      290(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  33.00   1.00    8.00    --  -41.41  38.00-150.00   99
  2  ω    -70.00  32.00   1.00    8.00    --  -41.41  57.00 -30.00  102
  3  ω   -116.00 -17.00   1.00    8.00    --  -41.41 -38.00  30.00   99
  4  ω     27.00  97.00   1.00    8.00    --   41.41-125.00-180.00   70
  5  ω     27.00  97.00   1.00    8.00    --   41.41-125.00   0.00   70
  6  ω     24.00 106.00   1.00   25.00    --  106.28 -94.00 150.00   82
  7  ω     30.00 135.00   1.00   25.00    --  106.28 -30.00 -60.00  105
  8  ω     33.00 112.00   1.00   25.00    --  106.28-125.00 -30.00   79
  9  ω     34.00 135.00   1.00   25.00    --  106.28 -61.00-180.00  101
 10  ω     25.00 159.00   1.00   25.00    --  106.28 -15.00 120.00  134
 11  ω    103.00 178.00   1.00   25.00    --  106.28  77.00 -60.00   75
 12  ω     24.00 106.00   1.00   25.00    --  106.28 -94.00  60.00   82
 13  ω     24.00 106.00   1.00   25.00    --  106.28 -94.00 -30.00   82
 14  ω     30.00 139.00   1.00   25.00    --  106.28 -77.00 -30.00  109
 15  ω     80.00 178.00   1.00   25.00    --  106.28  45.00 120.00   98
 16  ω   -114.00 -13.00   1.00    8.00    --  -41.41 -57.00  30.00  101
 17  ω    -86.00  -6.00   1.00    8.00    --  -41.41 125.00   0.00   80
 18  ω   -114.00 -13.00   1.00    8.00    --  -41.41 -57.00-150.00  101
 19  ω   -114.00 -13.00   1.00    8.00    --  -41.41 -57.00 120.00  101
 20  ω   -114.00 -13.00   1.00    8.00    --  -41.41 -57.00 -60.00  101
 21  ω     77.00 178.00   1.00   25.00    --  106.28  61.00  30.00  101
 22  ω     77.00 178.00   1.00   25.00    --  106.28  61.00   0.00  101
 23  ω     54.00 178.00   1.00   25.00    --  106.28  15.00 -90.00  124
 24  ω     77.00 178.00   1.00   25.00    --  106.28  61.00  60.00  101
 25  ω     77.00 178.00   1.00   25.00    --  106.28  61.00 -90.00  101
 26  ω     77.00 178.00   1.00   25.00    --  106.28  61.00 -30.00  101
 27  ω     77.00 178.00   1.00   25.00    --  106.28  61.00-120.00  101
 28  ω     77.00 178.00   1.00   25.00    --  106.28  61.00 -60.00  101
 29  ω     77.00 178.00   1.00   25.00    --  106.28  61.00-180.00  101
 30  ω     77.00 167.00   1.00   25.00    --  106.28  61.00 150.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1181794000
_diffrn_orient_matrix_UB_12      -0.0576577000
_diffrn_orient_matrix_UB_13      -0.0101070000
_diffrn_orient_matrix_UB_21      0.0775165000
_diffrn_orient_matrix_UB_22      0.0284657000
_diffrn_orient_matrix_UB_23      -0.0773362000
_diffrn_orient_matrix_UB_31      0.1538604000
_diffrn_orient_matrix_UB_32      -0.0547706000
_diffrn_orient_matrix_UB_33      0.0208624000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7667
_reflns_number_total             11242
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.939
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.069
_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     733
_refine_ls_number_reflns         11242
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0632
_refine_ls_restrained_S_all      1.028
_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)+(0.1158P)²+0.1918P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1689
_refine_ls_wR_factor_ref         0.1935
_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
 C55-C52
 1.5 with sigma of 0.01
 C56-C62
 1.5 with sigma of 0.01
 C61-C62 \\sim C57-C62
 with sigma of 0.01
 C51-C55 \\sim C53-C55
 with sigma of 0.01
3. Restrained planarity
 C51, C53, C54, C52, C49, C55, C50
 with sigma of 0.1
 C61, C57, C56, C58, C62, C59, C60
 with sigma of 0.05
4. Uiso/Uaniso restraints and constraints
C57 \\sim C56 \\sim C61 \\sim C60 \\sim C59 \\sim C58 \\sim C62: within 2A with
sigma of 0.004 and sigma for terminal atoms of 0.008 within 2A
C53 \\sim C54 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C55: within 2A with
sigma of 0.004 and sigma for terminal atoms of 0.008 within 2A
Uanis(C62) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C58)
\\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C57) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C52) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C49)
\\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C50) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.01
5. Others
 Fixed Sof: C53(0.5) H53(0.5) C54(0.5) H54(0.5) C49(0.5) H49(0.5) C50(0.5)
 H50(0.5) C51(0.5) H51(0.5) C52(0.5) C55(0.5) H55A(0.5) H55B(0.5) H55C(0.5)
 C57(0.5) H57(0.5) C56(0.5) C61(0.5) H61(0.5) C60(0.5) H60(0.5) C59(0.5)
 H59(0.5) C58(0.5) H58(0.5) C62(0.5) H62A(0.5) H62B(0.5) H62C(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C45(H45A,H45B), C24(H24A,H24B), C46(H46A,H46B), C20(H20A,
 H20B), C43(H43A,H43B), C22(H22A,H22B), C21(H21A,H21B), C48(H48A,H48B),
 C19(H19A,H19B), C47(H47A,H47B), C44(H44A,H44B)
6.b Me refined with riding coordinates:
 C55(H55A,H55B,H55C), C62(H62A,H62B,H62C)
6.c Aromatic/amide H refined with riding coordinates:
 C30(H30), C8(H8), C29(H29), C6(H6), C2(H2), C9(H9), C32(H32), C12(H12),
 C5(H5), C33(H33), C26(H26), C27(H27), C36(H36), C11(H11), C3(H3), C35(H35),
 C38(H38), C42(H42), C18(H18), C14(H14), C17(H17), C41(H41), C15(H15), C39(H39),
  C53(H53), C54(H54), C49(H49), C50(H50), C51(H51), C57(H57), C61(H61),
 C60(H60), C59(H59), C58(H58)
6.d Fitted hexagon refined as free rotating group:
 C53(C54,C49,C50,C51,C52), C57(C56,C61,C60,C59,C58)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl4 Cl 0.15475(13) 0.52673(5) 1.06450(5) 0.0625(2) Uani 1 1 d . . . . .
Cl2 Cl 0.43753(13) 0.96908(5) 0.94014(5) 0.0665(3) Uani 1 1 d . . . . .
Cl1 Cl 0.32988(13) 0.32639(4) 0.93993(5) 0.0642(2) Uani 1 1 d . . . . .
Cl5 Cl 0.05916(13) 1.17167(4) 1.05952(5) 0.0686(3) Uani 1 1 d . . . . .
Cl6 Cl -0.0979(4) 0.58804(11) 1.63830(6) 0.1542(9) Uani 1 1 d . . . . .
Cl3 Cl 0.4712(4) 0.91257(11) 0.36263(6) 0.1569(9) Uani 1 1 d . . . . .
O6 O 0.0882(2) 0.80146(9) 1.17583(9) 0.0341(4) Uani 1 1 d . . . . .
O3 O 0.4290(2) 0.69645(10) 0.82522(9) 0.0344(4) Uani 1 1 d . . . . .
O1 O 0.3733(2) 0.69220(11) 0.71467(10) 0.0388(4) Uani 1 1 d . . . . .
O4 O 0.1419(2) 0.70346(10) 1.28715(10) 0.0390(4) Uani 1 1 d . . . . .
O2 O 0.5345(2) 0.79535(10) 0.71462(10) 0.0389(4) Uani 1 1 d . . . . .
O5 O -0.0223(2) 0.80680(11) 1.28617(10) 0.0392(4) Uani 1 1 d . . . . .
N4 N 0.7471(3) 0.80984(11) 1.20486(11) 0.0341(4) Uani 1 1 d . . . . .
N1 N 0.1024(3) 0.68925(11) 0.79615(11) 0.0339(4) Uani 1 1 d . . . . .
N2 N -0.2335(3) 0.73061(12) 0.79565(11) 0.0337(4) Uani 1 1 d . . . . .
N3 N 0.4129(3) 0.76831(12) 1.20571(11) 0.0335(4) Uani 1 1 d . . . . .
C25 C 0.1854(3) 0.68096(14) 1.17447(14) 0.0365(5) Uani 1 1 d . . . . .
C7 C 0.5207(3) 0.81669(14) 0.82775(14) 0.0359(5) Uani 1 1 d . . . . .
C31 C -0.0098(3) 0.92365(15) 1.17286(15) 0.0374(6) Uani 1 1 d . . . . .
C1 C 0.3303(3) 0.57462(15) 0.82734(15) 0.0373(5) Uani 1 1 d . . . . .
C23 C -0.1869(4) 0.68545(15) 0.86802(14) 0.0391(6) Uani 1 1 d . . . . .
H23A H -0.253770 0.638812 0.886140 0.047 Uiso 1 1 calc R U . . .
H23B H -0.222225 0.710431 0.898210 0.047 Uiso 1 1 calc R U . . .
C45 C 0.4946(4) 0.81197(16) 1.13284(14) 0.0399(6) Uani 1 1 d . . . . .
H45A H 0.432689 0.857796 1.112990 0.048 Uiso 1 1 calc R U . . .
H45B H 0.479357 0.784995 1.104049 0.048 Uiso 1 1 calc R U . . .
C30 C 0.1522(4) 0.70577(15) 1.10434(15) 0.0425(6) Uani 1 1 d . . . . .
H30 H 0.134699 0.755470 1.079407 0.051 Uiso 1 1 calc R U . . .
C8 C 0.4541(4) 0.79106(16) 0.89831(15) 0.0431(6) Uani 1 1 d . . . . .
H8 H 0.425640 0.741305 0.922967 0.052 Uiso 1 1 calc R U . . .
C24 C 0.0183(4) 0.67190(16) 0.86880(14) 0.0397(6) Uani 1 1 d . . . . .
H24A H 0.075361 0.702475 0.887931 0.048 Uiso 1 1 calc R U . . .
H24B H 0.037624 0.621058 0.898505 0.048 Uiso 1 1 calc R U . . .
C46 C 0.6983(4) 0.82803(16) 1.13264(14) 0.0412(6) Uani 1 1 d . . . . .
H46A H 0.769381 0.799349 1.112290 0.049 Uiso 1 1 calc R U . . .
H46B H 0.726802 0.879486 1.103962 0.049 Uiso 1 1 calc R U . . .
C20 C -0.1021(4) 0.79493(14) 0.76553(16) 0.0415(6) Uani 1 1 d . . . . .
H20A H -0.105213 0.820387 0.796456 0.050 Uiso 1 1 calc R U . . .
H20B H -0.136982 0.828848 0.720478 0.050 Uiso 1 1 calc R U . . .
C29 C 0.1442(4) 0.65901(17) 1.07030(15) 0.0454(6) Uani 1 1 d . . . . .
H29 H 0.121868 0.677061 1.023396 0.054 Uiso 1 1 calc R U . . .
C43 C 0.5296(4) 0.70415(14) 1.23682(16) 0.0418(6) Uani 1 1 d . . . . .
H43A H 0.539098 0.676979 1.207390 0.050 Uiso 1 1 calc R U . . .
H43B H 0.474360 0.671755 1.282715 0.050 Uiso 1 1 calc R U . . .
C28 C 0.1698(4) 0.58586(16) 1.10702(16) 0.0438(6) Uani 1 1 d . . . . .
C6 C 0.3630(4) 0.53968(16) 0.89760(16) 0.0439(6) Uani 1 1 d . . . . .
H6 H 0.385252 0.568190 0.922076 0.053 Uiso 1 1 calc R U . . .
C22 C -0.0130(4) 0.65197(16) 0.76473(16) 0.0424(6) Uani 1 1 d . . . . .
H22A H -0.026466 0.600192 0.795120 0.051 Uiso 1 1 calc R U . . .
H22B H 0.045740 0.656603 0.719830 0.051 Uiso 1 1 calc R U . . .
C2 C 0.2989(4) 0.52908(16) 0.79294(16) 0.0448(6) Uani 1 1 d . . . . .
H2 H 0.279444 0.550416 0.745736 0.054 Uiso 1 1 calc R U . . .
C21 C -0.1997(4) 0.68516(17) 0.75454(17) 0.0437(6) Uani 1 1 d . . . . .
H21A H -0.207449 0.715320 0.705229 0.052 Uiso 1 1 calc R U . . .
H21B H -0.292043 0.646204 0.769438 0.052 Uiso 1 1 calc R U . . .
C9 C 0.4290(4) 0.83729(17) 0.93264(16) 0.0469(7) Uani 1 1 d . . . . .
H9 H 0.384254 0.818879 0.979611 0.056 Uiso 1 1 calc R U . . .
C32 C 0.0610(4) 0.95788(16) 1.10275(16) 0.0450(6) Uani 1 1 d . . . . .
H32 H 0.094964 0.928930 1.078597 0.054 Uiso 1 1 calc R U . . .
C12 C 0.5590(4) 0.89215(16) 0.79305(16) 0.0442(6) Uani 1 1 d . . . . .
H12 H 0.600424 0.911465 0.745718 0.053 Uiso 1 1 calc R U . . .
C48 C 0.4236(4) 0.81496(17) 1.24577(17) 0.0453(7) Uani 1 1 d . . . . .
H48A H 0.387301 0.785971 1.294977 0.054 Uiso 1 1 calc R U . . .
H48B H 0.340878 0.854883 1.228926 0.054 Uiso 1 1 calc R U . . .
C19 C 0.0898(4) 0.76980(15) 0.75641(17) 0.0438(6) Uani 1 1 d . . . . .
H19A H 0.124376 0.782478 0.707073 0.053 Uiso 1 1 calc R U . . .
H19B H 0.173800 0.795183 0.772753 0.053 Uiso 1 1 calc R U . . .
C5 C 0.3635(4) 0.46437(16) 0.93214(16) 0.0463(6) Uani 1 1 d . . . . .
H5 H 0.386997 0.442642 0.978919 0.056 Uiso 1 1 calc R U . . .
C37 C 0.0178(4) 0.70327(18) 1.40315(15) 0.0463(7) Uani 1 1 d . . . . .
C10 C 0.4713(4) 0.91113(17) 0.89622(17) 0.0447(6) Uani 1 1 d . . . . .
C47 C 0.6166(4) 0.84612(17) 1.23742(17) 0.0440(6) Uani 1 1 d . . . . .
H47A H 0.619700 0.898338 1.208492 0.053 Uiso 1 1 calc R U . . .
H47B H 0.652228 0.839293 1.283041 0.053 Uiso 1 1 calc R U . . .
C4 C 0.3286(4) 0.42151(15) 0.89616(17) 0.0447(6) Uani 1 1 d . . . . .
C44 C 0.7184(4) 0.72912(15) 1.24360(18) 0.0454(7) Uani 1 1 d . . . . .
H44A H 0.733874 0.715505 1.292723 0.054 Uiso 1 1 calc R U . . .
H44B H 0.808693 0.704415 1.225324 0.054 Uiso 1 1 calc R U . . .
C34 C 0.0304(4) 1.07639(16) 1.10360(17) 0.0475(7) Uani 1 1 d . . . . .
C13 C 0.4690(4) 0.79632(18) 0.59823(15) 0.0471(7) Uani 1 1 d . . . . .
C33 C 0.0821(4) 1.03315(17) 1.06809(16) 0.0495(7) Uani 1 1 d . . . . .
H33 H 0.130403 1.054411 1.021546 0.059 Uiso 1 1 calc R U . . .
C26 C 0.2087(4) 0.60559(15) 1.20965(16) 0.0447(6) Uani 1 1 d . . . . .
H26 H 0.228359 0.586783 1.256846 0.054 Uiso 1 1 calc R U . . .
C27 C 0.2035(4) 0.55791(16) 1.17639(17) 0.0489(7) Uani 1 1 d . . . . .
H27 H 0.222454 0.508196 1.200492 0.059 Uiso 1 1 calc R U . . .
C36 C -0.0581(4) 0.97022(16) 1.20640(17) 0.0473(7) Uani 1 1 d . . . . .
H36 H -0.103544 0.949539 1.253308 0.057 Uiso 1 1 calc R U . . .
C11 C 0.5370(4) 0.93910(16) 0.82708(18) 0.0499(7) Uani 1 1 d . . . . .
H11 H 0.566496 0.988856 0.803206 0.060 Uiso 1 1 calc R U . . .
C3 C 0.2959(4) 0.45304(17) 0.82693(18) 0.0510(7) Uani 1 1 d . . . . .
H3 H 0.272031 0.424025 0.803110 0.061 Uiso 1 1 calc R U . . .
C35 C -0.0407(4) 1.04607(17) 1.17227(19) 0.0524(7) Uani 1 1 d . . . . .
H35 H -0.076492 1.075686 1.195527 0.063 Uiso 1 1 calc R U . . .
B2 B 0.4597(4) 0.75888(17) 0.68041(16) 0.0364(6) Uani 1 1 d . . . . .
B4 B 0.1840(4) 0.73751(16) 1.21153(16) 0.0354(6) Uani 1 1 d . . . . .
B1 B 0.3341(4) 0.66269(17) 0.79005(16) 0.0373(6) Uani 1 1 d . . . . .
B5 B 0.0495(4) 0.74023(17) 1.32070(16) 0.0372(6) Uani 1 1 d . . . . .
B3 B 0.5402(4) 0.76079(16) 0.79019(16) 0.0352(6) Uani 1 1 d . . . . .
B6 B -0.0251(4) 0.83567(16) 1.21062(16) 0.0362(6) Uani 1 1 d . . . . .
C38 C -0.0787(6) 0.7366(2) 1.44133(19) 0.0685(10) Uani 1 1 d . . . . .
H38 H -0.121306 0.783317 1.417844 0.082 Uiso 1 1 calc R U . . .
C42 C 0.0784(6) 0.6334(2) 1.4401(2) 0.0735(11) Uani 1 1 d . . . . .
H42 H 0.144485 0.609780 1.415955 0.088 Uiso 1 1 calc R U . . .
C18 C 0.3921(6) 0.7630(2) 0.55994(19) 0.0672(10) Uani 1 1 d . . . . .
H18 H 0.338636 0.716265 0.583169 0.081 Uiso 1 1 calc R U . . .
C14 C 0.5482(6) 0.8660(2) 0.56104(19) 0.0732(11) Uani 1 1 d . . . . .
H14 H 0.601385 0.889560 0.585356 0.088 Uiso 1 1 calc R U . . .
C16 C 0.4726(8) 0.8661(3) 0.45358(19) 0.0895(15) Uani 1 1 d . . . . .
C17 C 0.3934(8) 0.7983(3) 0.4871(2) 0.0887(14) Uani 1 1 d . . . . .
H17 H 0.340662 0.775547 0.462000 0.106 Uiso 1 1 calc R U . . .
C41 C 0.0424(8) 0.5979(3) 1.5127(2) 0.0950(16) Uani 1 1 d . . . . .
H41 H 0.080859 0.550562 1.536757 0.114 Uiso 1 1 calc R U . . .
C15 C 0.5501(8) 0.9014(3) 0.4889(2) 0.0950(16) Uani 1 1 d . . . . .
H15 H 0.602889 0.948160 0.464907 0.114 Uiso 1 1 calc R U . . .
C39 C -0.1136(8) 0.7023(3) 1.5136(2) 0.0888(14) Uani 1 1 d . . . . .
H39 H -0.179006 0.725643 1.538214 0.107 Uiso 1 1 calc R U . . .
C40 C -0.0509(8) 0.6342(3) 1.5478(2) 0.0905(15) Uani 1 1 d . . . . .
C53 C 0.063(3) 0.9345(9) 1.5202(8) 0.196(4) Uani 0.5 1 d DG U P A -1
H53 H 0.105912 0.890074 1.550057 0.235 Uiso 0.5 1 calc R U P A -1
C54 C 0.041(2) 0.9471(11) 1.4510(8) 0.195(4) Uani 0.5 1 d G U P A -1
H54 H 0.070469 0.911124 1.434650 0.234 Uiso 0.5 1 calc R U P A -1
C49 C -0.023(2) 1.0136(12) 1.4064(6) 0.199(4) Uani 0.5 1 d G U P A -1
H49 H -0.037295 1.022031 1.360124 0.238 Uiso 0.5 1 calc R U P A -1
C50 C -0.066(2) 1.0674(10) 1.4309(7) 0.194(4) Uani 0.5 1 d G U P A -1
H50 H -0.109615 1.111888 1.401004 0.233 Uiso 0.5 1 calc R U P A -1
C51 C -0.045(3) 1.0548(9) 1.5000(7) 0.196(4) Uani 0.5 1 d DG U P A -1
H51 H -0.074173 1.090839 1.516410 0.236 Uiso 0.5 1 calc R U P A -1
C52 C 0.019(3) 0.9884(9) 1.5447(6) 0.199(4) Uani 0.5 1 d DG U P A -1
C55 C 0.048(3) 0.9752(12) 1.6196(8) 0.220(6) Uani 0.5 1 d D U P A -1
H55A H 0.092675 0.926974 1.643049 0.331 Uiso 0.5 1 calc R U P A -1
H55B H 0.134364 1.010987 1.619472 0.331 Uiso 0.5 1 calc R U P A -1
H55C H -0.065205 0.979419 1.643625 0.331 Uiso 0.5 1 calc R U P A -1
C57 C 0.546(2) 0.5556(8) 1.4984(7) 0.187(4) Uani 0.5 1 d DG U P B -1
H57 H 0.568107 0.592218 1.513798 0.225 Uiso 0.5 1 calc R U P B -1
C56 C 0.456(2) 0.4905(9) 1.5439(6) 0.191(4) Uani 0.5 1 d DG U P B -1
C61 C 0.423(2) 0.4358(9) 1.5208(7) 0.188(4) Uani 0.5 1 d DG U P B -1
H61 H 0.363502 0.392249 1.551234 0.226 Uiso 0.5 1 calc R U P B -1
C60 C 0.480(2) 0.4463(10) 1.4523(8) 0.188(4) Uani 0.5 1 d G U P B -1
H60 H 0.457380 0.409705 1.436846 0.226 Uiso 0.5 1 calc R U P B -1
C59 C 0.569(2) 0.5114(11) 1.4068(6) 0.192(4) Uani 0.5 1 d G U P B -1
H59 H 0.606621 0.518417 1.360933 0.230 Uiso 0.5 1 calc R U P B -1
C58 C 0.602(2) 0.5661(9) 1.4298(7) 0.185(4) Uani 0.5 1 d G U P B -1
H58 H 0.661986 0.609674 1.399408 0.223 Uiso 0.5 1 calc R U P B -1
C62 C 0.390(3) 0.4795(11) 1.6189(8) 0.205(5) Uani 0.5 1 d D U P B -1
H62A H 0.331279 0.431911 1.643051 0.308 Uiso 0.5 1 calc R U P B -1
H62B H 0.490887 0.483231 1.643048 0.308 Uiso 0.5 1 calc R U P B -1
H62C H 0.304844 0.516484 1.617636 0.308 Uiso 0.5 1 calc R U P B -1


_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
Cl4 C28 1.751(3) . ?
Cl2 C10 1.749(3) . ?
Cl1 C4 1.743(3) . ?
Cl5 C34 1.750(3) . ?
Cl6 C40 1.745(4) . ?
Cl3 C16 1.751(4) . ?
O6 B4 1.416(4) . ?
O6 B6 1.411(3) . ?
O3 B1 1.410(3) . ?
O3 B3 1.417(3) . ?
O1 B2 1.360(4) . ?
O1 B1 1.447(4) . ?
O4 B4 1.454(3) . ?
O4 B5 1.352(4) . ?
O2 B2 1.358(4) . ?
O2 B3 1.454(4) . ?
O5 B5 1.362(4) . ?
O5 B6 1.451(4) . ?
N4 C46 1.484(3) . ?
N4 C47 1.482(3) . ?
N4 C44 1.488(3) . ?
N4 B6 1.795(3) 1_655 ?
N1 C24 1.495(3) . ?
N1 C22 1.489(3) . ?
N1 C19 1.488(3) . ?
N1 B1 1.803(4) . ?
N2 C23 1.488(3) . ?
N2 C20 1.497(3) . ?
N2 C21 1.489(3) . ?
N2 B3 1.776(4) 1_455 ?
N3 C45 1.491(3) . ?
N3 C43 1.492(3) . ?
N3 C48 1.490(3) . ?
N3 B4 1.783(3) . ?
C25 C30 1.393(4) . ?
C25 C26 1.400(4) . ?
C25 B4 1.607(4) . ?
C7 C8 1.398(4) . ?
C7 C12 1.400(4) . ?
C7 B3 1.603(4) . ?
C31 C32 1.399(4) . ?
C31 C36 1.402(4) . ?
C31 B6 1.607(4) . ?
C1 C6 1.394(4) . ?
C1 C2 1.400(4) . ?
C1 B1 1.608(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.543(4) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.543(4) . ?
C30 H30 0.9300 . ?
C30 C29 1.388(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.383(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C19 1.527(4) . ?
C29 H29 0.9300 . ?
C29 C28 1.369(4) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.524(4) . ?
C28 C27 1.376(5) . ?
C6 H6 0.9300 . ?
C6 C5 1.379(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C21 1.525(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.391(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C9 H9 0.9300 . ?
C9 C10 1.380(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.381(4) . ?
C12 H12 0.9300 . ?
C12 C11 1.389(4) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C47 1.529(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C5 H5 0.9300 . ?
C5 C4 1.387(4) . ?
C37 B5 1.576(4) . ?
C37 C38 1.384(5) . ?
C37 C42 1.388(5) . ?
C10 C11 1.368(5) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C4 C3 1.372(5) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C34 C33 1.382(5) . ?
C34 C35 1.371(5) . ?
C13 B2 1.571(4) . ?
C13 C18 1.388(5) . ?
C13 C14 1.392(5) . ?
C33 H33 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.390(4) . ?
C27 H27 0.9300 . ?
C36 H36 0.9300 . ?
C36 C35 1.389(4) . ?
C11 H11 0.9300 . ?
C3 H3 0.9300 . ?
C35 H35 0.9300 . ?
C38 H38 0.9300 . ?
C38 C39 1.386(6) . ?
C42 H42 0.9300 . ?
C42 C41 1.395(6) . ?
C18 H18 0.9300 . ?
C18 C17 1.398(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.386(6) . ?
C16 C17 1.354(7) . ?
C16 C15 1.369(8) . ?
C17 H17 0.9300 . ?
C41 H41 0.9300 . ?
C41 C40 1.370(8) . ?
C15 H15 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.357(7) . ?
C53 H53 0.9300 . ?
C53 C54 1.3900 . ?
C53 C52 1.3900 . ?
C54 H54 0.9300 . ?
C54 C49 1.3900 . ?
C49 H49 0.9300 . ?
C49 C50 1.3900 . ?
C50 H50 0.9300 . ?
C50 C51 1.3900 . ?
C51 H51 0.9300 . ?
C51 C52 1.3900 . ?
C52 C55 1.517(9) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C57 H57 0.9300 . ?
C57 C56 1.3900 . ?
C57 C58 1.3900 . ?
C56 C61 1.3900 . ?
C56 C62 1.533(9) . ?
C61 H61 0.9300 . ?
C61 C60 1.3900 . ?
C60 H60 0.9300 . ?
C60 C59 1.3900 . ?
C59 H59 0.9300 . ?
C59 C58 1.3900 . ?
C58 H58 0.9300 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B6 O6 B4 123.2(2) . . ?
B1 O3 B3 123.4(2) . . ?
B2 O1 B1 119.8(2) . . ?
B5 O4 B4 120.3(2) . . ?
B2 O2 B3 120.4(2) . . ?
B5 O5 B6 119.7(2) . . ?
C46 N4 C44 106.5(2) . . ?
C46 N4 B6 115.08(19) . 1_655 ?
C47 N4 C46 107.4(2) . . ?
C47 N4 C44 108.2(2) . . ?
C47 N4 B6 109.84(19) . 1_655 ?
C44 N4 B6 109.58(19) . 1_655 ?
C24 N1 B1 115.29(19) . . ?
C22 N1 C24 107.0(2) . . ?
C22 N1 B1 109.67(19) . . ?
C19 N1 C24 106.5(2) . . ?
C19 N1 C22 107.9(2) . . ?
C19 N1 B1 110.06(18) . . ?
C23 N2 C20 107.0(2) . . ?
C23 N2 C21 106.8(2) . . ?
C23 N2 B3 114.67(19) . 1_455 ?
C20 N2 B3 110.32(19) . 1_455 ?
C21 N2 C20 107.8(2) . . ?
C21 N2 B3 109.93(18) . 1_455 ?
C45 N3 C43 107.0(2) . . ?
C45 N3 B4 114.43(19) . . ?
C43 N3 B4 109.89(19) . . ?
C48 N3 C45 107.4(2) . . ?
C48 N3 C43 108.1(2) . . ?
C48 N3 B4 109.80(19) . . ?
C30 C25 C26 116.4(3) . . ?
C30 C25 B4 119.8(2) . . ?
C26 C25 B4 123.7(2) . . ?
C8 C7 C12 116.5(2) . . ?
C8 C7 B3 119.7(2) . . ?
C12 C7 B3 123.7(2) . . ?
C32 C31 C36 116.1(3) . . ?
C32 C31 B6 119.7(2) . . ?
C36 C31 B6 124.1(3) . . ?
C6 C1 C2 116.4(3) . . ?
C6 C1 B1 119.8(2) . . ?
C2 C1 B1 123.8(3) . . ?
N2 C23 H23A 109.5 . . ?
N2 C23 H23B 109.5 . . ?
N2 C23 C24 110.9(2) . . ?
H23A C23 H23B 108.1 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
N3 C45 H45A 109.6 . . ?
N3 C45 H45B 109.6 . . ?
N3 C45 C46 110.4(2) . . ?
H45A C45 H45B 108.1 . . ?
C46 C45 H45A 109.6 . . ?
C46 C45 H45B 109.6 . . ?
C25 C30 H30 118.8 . . ?
C29 C30 C25 122.4(3) . . ?
C29 C30 H30 118.8 . . ?
C7 C8 H8 118.9 . . ?
C9 C8 C7 122.1(3) . . ?
C9 C8 H8 118.9 . . ?
N1 C24 C23 110.2(2) . . ?
N1 C24 H24A 109.6 . . ?
N1 C24 H24B 109.6 . . ?
C23 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
N4 C46 C45 110.9(2) . . ?
N4 C46 H46A 109.5 . . ?
N4 C46 H46B 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 108.0 . . ?
N2 C20 H20A 109.6 . . ?
N2 C20 H20B 109.6 . . ?
N2 C20 C19 110.5(2) . . ?
H20A C20 H20B 108.1 . . ?
C19 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
C30 C29 H29 120.6 . . ?
C28 C29 C30 118.8(3) . . ?
C28 C29 H29 120.6 . . ?
N3 C43 H43A 109.5 . . ?
N3 C43 H43B 109.5 . . ?
N3 C43 C44 110.8(2) . . ?
H43A C43 H43B 108.1 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C29 C28 Cl4 118.7(2) . . ?
C29 C28 C27 121.6(3) . . ?
C27 C28 Cl4 119.7(2) . . ?
C1 C6 H6 118.8 . . ?
C5 C6 C1 122.4(3) . . ?
C5 C6 H6 118.8 . . ?
N1 C22 H22A 109.4 . . ?
N1 C22 H22B 109.4 . . ?
N1 C22 C21 111.1(2) . . ?
H22A C22 H22B 108.0 . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C1 C2 H2 118.9 . . ?
C3 C2 C1 122.3(3) . . ?
C3 C2 H2 118.9 . . ?
N2 C21 C22 110.8(2) . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.1(3) . . ?
C10 C9 H9 120.5 . . ?
C31 C32 H32 118.8 . . ?
C33 C32 C31 122.3(3) . . ?
C33 C32 H32 118.8 . . ?
C7 C12 H12 119.0 . . ?
C11 C12 C7 122.1(3) . . ?
C11 C12 H12 119.0 . . ?
N3 C48 H48A 109.5 . . ?
N3 C48 H48B 109.5 . . ?
N3 C48 C47 110.6(2) . . ?
H48A C48 H48B 108.1 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
N1 C19 C20 111.3(2) . . ?
N1 C19 H19A 109.4 . . ?
N1 C19 H19B 109.4 . . ?
C20 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C6 C5 H5 120.4 . . ?
C6 C5 C4 119.1(3) . . ?
C4 C5 H5 120.4 . . ?
C38 C37 B5 122.1(3) . . ?
C38 C37 C42 117.3(3) . . ?
C42 C37 B5 120.5(3) . . ?
C9 C10 Cl2 118.6(2) . . ?
C11 C10 Cl2 120.2(2) . . ?
C11 C10 C9 121.2(3) . . ?
N4 C47 C48 111.4(2) . . ?
N4 C47 H47A 109.3 . . ?
N4 C47 H47B 109.3 . . ?
C48 C47 H47A 109.3 . . ?
C48 C47 H47B 109.3 . . ?
H47A C47 H47B 108.0 . . ?
C5 C4 Cl1 119.0(2) . . ?
C3 C4 Cl1 120.1(2) . . ?
C3 C4 C5 120.9(3) . . ?
N4 C44 C43 111.4(2) . . ?
N4 C44 H44A 109.3 . . ?
N4 C44 H44B 109.3 . . ?
C43 C44 H44A 109.3 . . ?
C43 C44 H44B 109.3 . . ?
H44A C44 H44B 108.0 . . ?
C33 C34 Cl5 118.7(2) . . ?
C35 C34 Cl5 119.9(2) . . ?
C35 C34 C33 121.3(3) . . ?
C18 C13 B2 121.7(3) . . ?
C18 C13 C14 117.2(3) . . ?
C14 C13 B2 121.0(3) . . ?
C32 C33 C34 119.0(3) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
C25 C26 H26 118.9 . . ?
C27 C26 C25 122.2(3) . . ?
C27 C26 H26 118.9 . . ?
C28 C27 C26 118.6(3) . . ?
C28 C27 H27 120.7 . . ?
C26 C27 H27 120.7 . . ?
C31 C36 H36 118.7 . . ?
C35 C36 C31 122.5(3) . . ?
C35 C36 H36 118.7 . . ?
C12 C11 H11 120.5 . . ?
C10 C11 C12 119.1(3) . . ?
C10 C11 H11 120.5 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 118.9(3) . . ?
C4 C3 H3 120.5 . . ?
C34 C35 C36 118.7(3) . . ?
C34 C35 H35 120.7 . . ?
C36 C35 H35 120.7 . . ?
O1 B2 C13 118.9(2) . . ?
O2 B2 O1 122.5(2) . . ?
O2 B2 C13 118.5(3) . . ?
O6 B4 O4 115.5(2) . . ?
O6 B4 N3 105.45(19) . . ?
O6 B4 C25 112.5(2) . . ?
O4 B4 N3 100.66(19) . . ?
O4 B4 C25 114.0(2) . . ?
C25 B4 N3 107.2(2) . . ?
O3 B1 O1 116.0(2) . . ?
O3 B1 N1 105.3(2) . . ?
O3 B1 C1 113.3(2) . . ?
O1 B1 N1 100.1(2) . . ?
O1 B1 C1 114.1(2) . . ?
C1 B1 N1 106.23(19) . . ?
O4 B5 O5 122.8(3) . . ?
O4 B5 C37 118.6(3) . . ?
O5 B5 C37 118.6(3) . . ?
O3 B3 O2 115.2(2) . . ?
O3 B3 N2 105.4(2) . 1_655 ?
O3 B3 C7 112.9(2) . . ?
O2 B3 N2 100.68(19) . 1_655 ?
O2 B3 C7 114.0(2) . . ?
C7 B3 N2 107.12(19) . 1_655 ?
O6 B6 O5 116.0(2) . . ?
O6 B6 N4 105.78(19) . 1_455 ?
O6 B6 C31 112.9(2) . . ?
O5 B6 N4 100.21(19) . 1_455 ?
O5 B6 C31 113.8(2) . . ?
C31 B6 N4 106.5(2) . 1_455 ?
C37 C38 H38 119.0 . . ?
C37 C38 C39 121.9(4) . . ?
C39 C38 H38 119.0 . . ?
C37 C42 H42 119.3 . . ?
C37 C42 C41 121.5(4) . . ?
C41 C42 H42 119.3 . . ?
C13 C18 H18 119.4 . . ?
C13 C18 C17 121.2(4) . . ?
C17 C18 H18 119.4 . . ?
C13 C14 H14 119.0 . . ?
C15 C14 C13 121.9(4) . . ?
C15 C14 H14 119.0 . . ?
C17 C16 Cl3 120.0(4) . . ?
C17 C16 C15 122.1(4) . . ?
C15 C16 Cl3 117.9(4) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 C18 119.0(4) . . ?
C16 C17 H17 120.5 . . ?
C42 C41 H41 120.7 . . ?
C40 C41 C42 118.6(5) . . ?
C40 C41 H41 120.7 . . ?
C14 C15 H15 120.7 . . ?
C16 C15 C14 118.5(5) . . ?
C16 C15 H15 120.7 . . ?
C38 C39 H39 120.5 . . ?
C40 C39 C38 118.9(4) . . ?
C40 C39 H39 120.5 . . ?
C41 C40 Cl6 117.7(4) . . ?
C39 C40 Cl6 120.4(4) . . ?
C39 C40 C41 121.8(4) . . ?
C54 C53 H53 120.0 . . ?
C54 C53 C52 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 H54 120.0 . . ?
C49 C54 C53 120.0 . . ?
C49 C54 H54 120.0 . . ?
C54 C49 H49 120.0 . . ?
C54 C49 C50 120.0 . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 120.0 . . ?
C49 C50 C51 120.0 . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51 120.0 . . ?
C53 C52 C55 119.8(4) . . ?
C51 C52 C53 120.0 . . ?
C51 C52 C55 120.2(4) . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C56 C57 H57 120.0 . . ?
C56 C57 C58 120.0 . . ?
C58 C57 H57 120.0 . . ?
C57 C56 C61 120.0 . . ?
C57 C56 C62 120.2(4) . . ?
C61 C56 C62 119.8(4) . . ?
C56 C61 H61 120.0 . . ?
C60 C61 C56 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C60 H60 120.0 . . ?
C61 C60 C59 120.0 . . ?
C59 C60 H60 120.0 . . ?
C60 C59 H59 120.0 . . ?
C58 C59 C60 120.0 . . ?
C58 C59 H59 120.0 . . ?
C57 C58 H58 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H58 120.0 . . ?
C56 C62 H62A 109.5 . . ?
C56 C62 H62B 109.5 . . ?
C56 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 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
Cl4 C28 C27 C26 -177.8(2) . . . . ?
Cl2 C10 C11 C12 -178.6(2) . . . . ?
Cl1 C4 C3 C2 -178.8(2) . . . . ?
Cl5 C34 C33 C32 179.5(2) . . . . ?
Cl5 C34 C35 C36 -178.5(2) . . . . ?
Cl3 C16 C17 C18 -178.4(4) . . . . ?
Cl3 C16 C15 C14 178.4(4) . . . . ?
N1 C22 C21 N2 -15.4(3) . . . . ?
N2 C23 C24 N1 -15.8(3) . . . . ?
N2 C20 C19 N1 -14.8(3) . . . . ?
N3 C45 C46 N4 -12.0(3) . . . . ?
N3 C43 C44 N4 -11.4(4) . . . . ?
N3 C48 C47 N4 -11.9(4) . . . . ?
C25 C30 C29 C28 0.0(4) . . . . ?
C25 C26 C27 C28 -1.6(5) . . . . ?
C7 C8 C9 C10 -0.1(5) . . . . ?
C7 C12 C11 C10 -1.8(5) . . . . ?
C31 C32 C33 C34 -0.5(5) . . . . ?
C31 C36 C35 C34 -1.5(5) . . . . ?
C1 C6 C5 C4 -0.7(5) . . . . ?
C1 C2 C3 C4 -1.4(5) . . . . ?
C23 N2 C20 C19 66.1(3) . . . . ?
C23 N2 C21 C22 -49.0(3) . . . . ?
C45 N3 C43 C44 64.7(3) . . . . ?
C45 N3 C48 C47 -51.2(3) . . . . ?
C45 N3 B4 O6 -55.0(3) . . . . ?
C45 N3 B4 O4 -175.4(2) . . . . ?
C45 N3 B4 C25 65.1(3) . . . . ?
C30 C25 C26 C27 1.5(4) . . . . ?
C30 C25 B4 O6 20.7(3) . . . . ?
C30 C25 B4 O4 154.7(2) . . . . ?
C30 C25 B4 N3 -94.8(3) . . . . ?
C30 C29 C28 Cl4 178.6(2) . . . . ?
C30 C29 C28 C27 -0.2(4) . . . . ?
C8 C7 C12 C11 1.7(4) . . . . ?
C8 C7 B3 O3 21.1(4) . . . . ?
C8 C7 B3 O2 155.1(2) . . . . ?
C8 C7 B3 N2 -94.5(3) . . . 1_655 ?
C8 C9 C10 Cl2 179.6(2) . . . . ?
C8 C9 C10 C11 0.1(5) . . . . ?
C24 N1 C22 C21 66.5(3) . . . . ?
C24 N1 C19 C20 -49.7(3) . . . . ?
C24 N1 B1 O3 -55.1(3) . . . . ?
C24 N1 B1 O1 -175.80(19) . . . . ?
C24 N1 B1 C1 65.3(3) . . . . ?
C46 N4 C47 C48 64.6(3) . . . . ?
C46 N4 C44 C43 -51.9(3) . . . . ?
C20 N2 C23 C24 -48.6(3) . . . . ?
C20 N2 C21 C22 65.7(3) . . . . ?
C29 C28 C27 C26 1.0(5) . . . . ?
C43 N3 C45 C46 -51.2(3) . . . . ?
C43 N3 C48 C47 63.9(3) . . . . ?
C43 N3 B4 O6 -175.4(2) . . . . ?
C43 N3 B4 O4 64.2(3) . . . . ?
C43 N3 B4 C25 -55.3(3) . . . . ?
C6 C1 C2 C3 1.5(4) . . . . ?
C6 C1 B1 O3 20.2(4) . . . . ?
C6 C1 B1 O1 155.8(2) . . . . ?
C6 C1 B1 N1 -95.0(3) . . . . ?
C6 C5 C4 Cl1 179.9(2) . . . . ?
C6 C5 C4 C3 0.7(5) . . . . ?
C22 N1 C24 C23 -48.4(3) . . . . ?
C22 N1 C19 C20 65.0(3) . . . . ?
C22 N1 B1 O3 -176.0(2) . . . . ?
C22 N1 B1 O1 63.3(2) . . . . ?
C22 N1 B1 C1 -55.6(3) . . . . ?
C2 C1 C6 C5 -0.4(4) . . . . ?
C2 C1 B1 O3 -158.6(3) . . . . ?
C2 C1 B1 O1 -23.0(4) . . . . ?
C2 C1 B1 N1 86.3(3) . . . . ?
C21 N2 C23 C24 66.7(3) . . . . ?
C21 N2 C20 C19 -48.5(3) . . . . ?
C9 C10 C11 C12 0.8(5) . . . . ?
C32 C31 C36 C35 1.2(4) . . . . ?
C32 C31 B6 O6 19.5(3) . . . . ?
C32 C31 B6 O5 154.4(2) . . . . ?
C32 C31 B6 N4 -96.2(3) . . . 1_455 ?
C12 C7 C8 C9 -0.8(4) . . . . ?
C12 C7 B3 O3 -155.7(3) . . . . ?
C12 C7 B3 O2 -21.8(4) . . . . ?
C12 C7 B3 N2 88.7(3) . . . 1_655 ?
C48 N3 C45 C46 64.6(3) . . . . ?
C48 N3 C43 C44 -50.7(3) . . . . ?
C48 N3 B4 O6 65.8(3) . . . . ?
C48 N3 B4 O4 -54.6(3) . . . . ?
C48 N3 B4 C25 -174.1(2) . . . . ?
C19 N1 C24 C23 66.9(3) . . . . ?
C19 N1 C22 C21 -47.8(3) . . . . ?
C19 N1 B1 O3 65.4(3) . . . . ?
C19 N1 B1 O1 -55.3(2) . . . . ?
C19 N1 B1 C1 -174.2(2) . . . . ?
C5 C4 C3 C2 0.3(5) . . . . ?
C37 C38 C39 C40 0.2(7) . . . . ?
C37 C42 C41 C40 -1.7(8) . . . . ?
C47 N4 C46 C45 -50.7(3) . . . . ?
C47 N4 C44 C43 63.3(3) . . . . ?
C44 N4 C46 C45 65.0(3) . . . . ?
C44 N4 C47 C48 -50.0(3) . . . . ?
C13 C18 C17 C16 0.5(8) . . . . ?
C13 C14 C15 C16 -0.5(8) . . . . ?
C33 C34 C35 C36 0.8(5) . . . . ?
C26 C25 C30 C29 -0.7(4) . . . . ?
C26 C25 B4 O6 -155.7(2) . . . . ?
C26 C25 B4 O4 -21.7(4) . . . . ?
C26 C25 B4 N3 88.8(3) . . . . ?
C36 C31 C32 C33 -0.1(4) . . . . ?
C36 C31 B6 O6 -158.4(3) . . . . ?
C36 C31 B6 O5 -23.5(4) . . . . ?
C36 C31 B6 N4 85.9(3) . . . 1_455 ?
C35 C34 C33 C32 0.2(5) . . . . ?
B2 O1 B1 O3 -15.8(4) . . . . ?
B2 O1 B1 N1 96.9(2) . . . . ?
B2 O1 B1 C1 -150.1(2) . . . . ?
B2 O2 B3 O3 -13.8(4) . . . . ?
B2 O2 B3 N2 99.1(2) . . . 1_655 ?
B2 O2 B3 C7 -146.6(2) . . . . ?
B2 C13 C18 C17 176.9(4) . . . . ?
B2 C13 C14 C15 -176.9(4) . . . . ?
B4 O6 B6 O5 7.2(3) . . . . ?
B4 O6 B6 N4 -102.9(2) . . . 1_455 ?
B4 O6 B6 C31 141.0(2) . . . . ?
B4 O4 B5 O5 6.0(4) . . . . ?
B4 O4 B5 C37 -176.1(2) . . . . ?
B4 N3 C45 C46 -173.2(2) . . . . ?
B4 N3 C43 C44 -170.5(2) . . . . ?
B4 N3 C48 C47 -176.2(2) . . . . ?
B4 C25 C30 C29 -177.3(3) . . . . ?
B4 C25 C26 C27 178.0(3) . . . . ?
B1 O3 B3 O2 6.8(4) . . . . ?
B1 O3 B3 N2 -103.3(3) . . . 1_655 ?
B1 O3 B3 C7 140.1(2) . . . . ?
B1 O1 B2 O2 9.4(4) . . . . ?
B1 O1 B2 C13 -168.8(2) . . . . ?
B1 N1 C24 C23 -170.7(2) . . . . ?
B1 N1 C22 C21 -167.7(2) . . . . ?
B1 N1 C19 C20 -175.3(2) . . . . ?
B1 C1 C6 C5 -179.3(3) . . . . ?
B1 C1 C2 C3 -179.7(3) . . . . ?
B5 O4 B4 O6 -14.1(3) . . . . ?
B5 O4 B4 N3 98.9(2) . . . . ?
B5 O4 B4 C25 -146.8(2) . . . . ?
B5 O5 B6 O6 -15.7(3) . . . . ?
B5 O5 B6 N4 97.6(2) . . . 1_455 ?
B5 O5 B6 C31 -149.2(2) . . . . ?
B5 C37 C38 C39 176.8(4) . . . . ?
B5 C37 C42 C41 -176.1(4) . . . . ?
B3 O3 B1 O1 7.4(4) . . . . ?
B3 O3 B1 N1 -102.2(3) . . . . ?
B3 O3 B1 C1 142.1(2) . . . . ?
B3 O2 B2 O1 6.0(4) . . . . ?
B3 O2 B2 C13 -175.8(2) . . . . ?
B3 N2 C23 C24 -171.3(2) 1_455 . . . ?
B3 N2 C20 C19 -168.5(2) 1_455 . . . ?
B3 N2 C21 C22 -174.0(2) 1_455 . . . ?
B3 C7 C8 C9 -177.9(3) . . . . ?
B3 C7 C12 C11 178.7(3) . . . . ?
B6 O6 B4 O4 7.1(3) . . . . ?
B6 O6 B4 N3 -103.0(2) . . . . ?
B6 O6 B4 C25 140.5(2) . . . . ?
B6 O5 B5 O4 9.4(4) . . . . ?
B6 O5 B5 C37 -168.4(2) . . . . ?
B6 N4 C46 C45 -173.4(2) 1_655 . . . ?
B6 N4 C47 C48 -169.5(2) 1_655 . . . ?
B6 N4 C44 C43 -176.9(2) 1_655 . . . ?
B6 C31 C32 C33 -178.2(3) . . . . ?
B6 C31 C36 C35 179.1(3) . . . . ?
C38 C37 B5 O4 -178.6(3) . . . . ?
C38 C37 B5 O5 -0.7(4) . . . . ?
C38 C37 C42 C41 0.5(6) . . . . ?
C38 C39 C40 Cl6 -178.0(4) . . . . ?
C38 C39 C40 C41 -1.4(8) . . . . ?
C42 C37 B5 O4 -2.2(4) . . . . ?
C42 C37 B5 O5 175.8(3) . . . . ?
C42 C37 C38 C39 0.3(6) . . . . ?
C42 C41 C40 Cl6 178.9(4) . . . . ?
C42 C41 C40 C39 2.2(9) . . . . ?
C18 C13 B2 O1 -0.3(5) . . . . ?
C18 C13 B2 O2 -178.6(3) . . . . ?
C18 C13 C14 C15 0.4(7) . . . . ?
C14 C13 B2 O1 176.9(3) . . . . ?
C14 C13 B2 O2 -1.5(5) . . . . ?
C14 C13 C18 C17 -0.4(6) . . . . ?
C17 C16 C15 C14 0.6(9) . . . . ?
C15 C16 C17 C18 -0.6(9) . . . . ?
C53 C54 C49 C50 0.0 . . . . ?
C54 C53 C52 C51 0.0 . . . . ?
C54 C53 C52 C55 -178.2(11) . . . . ?
C54 C49 C50 C51 0.0 . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C50 C51 C52 C55 178.2(12) . . . . ?
C52 C53 C54 C49 0.0 . . . . ?
C57 C56 C61 C60 0.0 . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C56 C61 C60 C59 0.0 . . . . ?
C61 C60 C59 C58 0.0 . . . . ?
C60 C59 C58 C57 0.0 . . . . ?
C58 C57 C56 C61 0.0 . . . . ?
C58 C57 C56 C62 -178.3(11) . . . . ?
C62 C56 C61 C60 178.4(11) . . . . ?

_olex2_date_sample_data_collection 2021-11-18
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.244
_oxdiff_exptl_absorpt_empirical_full_min 0.817
