# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_1031-3_auto
_database_code_depnum_ccdc_archive 'CCDC 2524859'
loop_
_audit_author_name
_audit_author_address
'Jieqiong Xu'
;AHU
China
;
_audit_update_record             
;
2026-01-22 deposited with the CCDC.	2026-04-08 downloaded from the CCDC.
;
_audit_creation_date             2024-11-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C64 H40 B6 N8 O18, C28 H16 N2, 4.738(C H2 Cl2)'
_chemical_formula_sum            'C96.74 H65.48 B6 Cl9.48 N10 O18'
_chemical_formula_weight         2056.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N B Cl'
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                   9.7883(4)
_cell_length_b                   12.3872(5)
_cell_length_c                   21.4954(6)
_cell_angle_alpha                105.172(3)
_cell_angle_beta                 93.698(3)
_cell_angle_gamma                106.045(3)
_cell_volume                     2391.02(16)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    12260
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      76.0150
_cell_measurement_theta_min      2.1760
_shelx_estimated_absorpt_T_max   0.743
_shelx_estimated_absorpt_T_min   0.452
_exptl_absorpt_coefficient_mu    3.151
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1051
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            28082
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.032
_diffrn_reflns_theta_min         2.153
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     42.00  69.00   0.50    0.05    --   49.33 -77.00  60.00   54
  2  ω    -39.00  19.00   0.50    0.05    --  -49.33  38.00  60.00  116
  3  ω    -60.00  13.00   0.50    0.05    --  -49.33  80.00 -32.00  146
  4  ω    -37.00  17.00   0.50    0.05    --  -49.33  38.00-120.00  108
  5  ω    -15.00  64.00   0.50    0.05    --   49.33 -80.00-155.00  158
  6  ω    -19.00  25.00   0.50    0.05    --   49.33 -77.00  60.00   88
  7  ω    -22.00  27.00   0.50    0.05    --   49.33 -19.00 150.00   98
  8  ω     16.00  42.00   0.50    0.05    --   49.33 -38.00  30.00   52
  9  ω    -22.00  28.00   0.50    0.05    --   49.33 -19.00 -90.00  100
 10  ω     37.00  72.00   0.50    0.20    --  106.85 -99.00-150.00   70
 11  ω     51.00 108.00   0.50    0.20    --  106.85-125.00-180.00  114
 12  ω     45.00 104.00   0.50    0.20    --  106.85-125.00 -30.00  118
 13  ω     38.00 110.00   0.50    0.20    --  106.85-125.00   0.00  144
 14  ω     44.00  70.00   0.50    0.20    --  106.85-125.00  60.00   52
 15  ω     65.00 111.00   0.50    0.20    --  106.85-125.00 150.00   92
 16  ω     81.00 106.00   0.50    0.20    --  106.85 -99.00 150.00   50
 17  ω     38.00 106.00   0.50    0.20    --  106.85 -99.00  60.00  136
 18  ω     62.00 103.00   0.50    0.20    --  106.85 -99.00  30.00   82
 19  ω     81.00 106.00   0.50    0.20    --  106.85 -99.00 -30.00   50
 20  ω     78.00 103.00   0.50    0.20    --  106.85 -99.00-150.00   50
 21  ω     63.00 111.00   0.50    0.20    --  106.85 -80.00-155.00   96
 22  ω     35.00  67.00   0.50    0.20    --  106.85 -57.00 -30.00   64
 23  ω     40.00  66.00   0.50    0.20    --  106.85 -57.00  60.00   52
 24  ω     99.00 136.00   0.50    0.20    --  106.85  38.00 -30.00   74
 25  ω    125.00 177.00   0.50    0.20    --  106.85  80.00 -32.00  104
 26  ω     91.00 117.00   0.50    0.20    --  106.85  80.00 -32.00   52
 27  ω     94.00 156.00   0.50    0.20    --  106.85  57.00 -90.00  124
 28  ω    100.00 173.00   0.50    0.20    --  106.85  38.00-120.00  146
 29  ω    -79.00 -54.00   0.50    0.20    -- -104.50  80.00 -32.00   50
 30  ω    -57.00 -32.00   0.50    0.20    -- -104.50  57.00 120.00   50
 31  ω    -62.00 -33.00   0.50    0.20    -- -104.50  57.00 150.00   58
 32  ω    -62.00 -37.00   0.50    0.20    -- -104.50  57.00-180.00   50
 33  ω   -121.00 -90.00   0.50    0.20    -- -104.50 137.00 -57.48   62
 34  ω   -108.00 -37.00   0.50    0.20    -- -104.50 112.00-135.84  142
 35  ω   -174.00 -82.00   0.50    0.20    -- -104.50 -80.00-155.00  184
 36  ω   -159.00-127.00   0.50    0.20    -- -104.50 -19.00 -90.00   64
 37  ω   -173.00-101.00   0.50    0.20    -- -104.50 -19.00  30.00  144
 38  ω   -125.00 -99.00   0.50    0.20    -- -104.50 -38.00  60.00   52
 39  ω   -169.00-138.00   0.50    0.20    -- -104.50 -38.00  60.00   62
 40  ω   -174.00 -98.00   0.50    0.20    -- -104.50 -38.00 150.00  152
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0325737000
_diffrn_orient_matrix_UB_12      -0.1311244000
_diffrn_orient_matrix_UB_13      -0.0047306000
_diffrn_orient_matrix_UB_21      -0.1022216000
_diffrn_orient_matrix_UB_22      -0.0326847000
_diffrn_orient_matrix_UB_23      -0.0641677000
_diffrn_orient_matrix_UB_31      0.1261183000
_diffrn_orient_matrix_UB_32      -0.0062780000
_diffrn_orient_matrix_UB_33      -0.0386905000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7642
_reflns_number_total             9752
_reflns_odcompleteness_completeness 99.77
_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 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_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         1.282
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.429
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     833
_refine_ls_number_reflns         9752
_refine_ls_number_restraints     611
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.1021
_refine_ls_restrained_S_all      1.479
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3311
_refine_ls_wR_factor_ref         0.3472
_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
 Cl2-C4
 1.78 with sigma of 0.02
 Cl5-Cl6
 2.916 with sigma of 0.03
 Cl5-C1
 1.78 with sigma of 0.02
 Cl6-C1
 1.77 with sigma of 0.02
 Cl5-C1 = Cl6-C1
 1.771 with sigma of 0.01
 Cl1-C4
 1.77 with sigma of 0.02
 Cl2-C4 = Cl1-C4
 1.771 with sigma of 0.01
 Cl2-Cl1
 2.916 with sigma of 0.03
 Cl5-Cl6
 2.92 with sigma of 0.04
 Cl2-Cl1
 2.92 with sigma of 0.04
 C00G-B01C \\sim C00H-B01C
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl3 \\sim Cl4 \\sim C6 \\sim C6A \\sim Cl3A \\sim Cl4A: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
C6 \\sim Cl3 \\sim Cl4 \\sim C6A \\sim Cl3A \\sim Cl4A \\sim C6B \\sim Cl4B
\\sim Cl3B: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
within 2A
Cl5 \\sim Cl6 \\sim C1: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Cl5 \\sim Cl6 \\sim C1 \\sim C1A \\sim Cl5A \\sim Cl6A: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
Cl5 \\sim Cl6 \\sim C1 \\sim C1A \\sim Cl5A \\sim Cl6A \\sim C1B \\sim Cl6B
\\sim Cl5B: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
within 2A
Cl2 \\sim Cl1 \\sim C4: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
O8 \\sim C00G \\sim C00I \\sim C00O \\sim C015 \\sim C01D \\sim N10 \\sim O9
\\sim C01U \\sim C00H \\sim C2 \\sim C3 \\sim C5 \\sim C7 \\sim C0 \\sim N10A
\\sim O8A \\sim O9A: within 2A with sigma of 0.001 and sigma for terminal atoms
of 0.002 within 2A
4. Rigid body (RIGU) restrains
 Cl2, Cl1, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl5, Cl6, C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{C00H, C2, C3, C5, C7, C0, N10A, O8A, O9A} sigma for 1-2: 0.02, 1-3: 0.02
as in
{C00G, C00I, C00O, C01D, C01U, C015, N10, O9, O8}
{C6A, Cl3A, Cl4A} sigma for 1-2: 0.02, 1-3: 0.02
{C6B, Cl3B, Cl4B} sigma for 1-2: 0.02, 1-3: 0.02
{C6A, Cl3A, Cl4A} sigma for 1-2: 0.02, 1-3: 0.02
as in
{C6, Cl3, Cl4}
{C1A, Cl5A, Cl6A} sigma for 1-2: 0.02, 1-3: 0.02
{C1B, Cl5B, Cl6B} sigma for 1-2: 0.02, 1-3: 0.02
as in
{C1, Cl5, Cl6}
6. Others
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(Cl5)=Sof(Cl6)=FVAR(1)
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(Cl3)=Sof(Cl4)=FVAR(2)
 Sof(C00H)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C5)=Sof(C7)=Sof(H7)=Sof(C0)=
 Sof(H0)=Sof(N10A)=Sof(O8A)=Sof(O9A)=1-FVAR(3)
 Sof(C00G)=Sof(C00I)=Sof(H00I)=Sof(C00O)=Sof(H00O)=Sof(C01D)=Sof(C01U)=
 Sof(H01U)=Sof(C015)=Sof(H015)=Sof(N10)=Sof(O9)=Sof(O8)=FVAR(3)
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(Cl5A)=Sof(Cl6A)=FVAR(4)
 Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(Cl5B)=Sof(Cl6B)=FVAR(5)
 Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(Cl3A)=Sof(Cl4A)=FVAR(6)
 Sof(C6B)=Sof(H6BA)=Sof(H6BB)=Sof(Cl3B)=Sof(Cl4B)=FVAR(7)
 Fixed Sof: Cl2(0.5) Cl1(0.5) C4(0.5) H4A(0.5) H4B(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C4(H4A,H4B), C1(H1A,H1B), C1A(H1AA,H1AB), C6A(H6AA,H6AB),
 C1B(H1BA,H1BB), C6B(H6BA,H6BB)
7.b Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00O(H00O), C01U(H01U), C015(H015), C00L(H00L), C00P(H00P),
 C00R(H00R), C00S(H00S), C00U(H00U), C00X(H00X), C00Z(H00Z), C010(H010),
 C011(H011), C013(H013), C014(H014), C017(H017), C01A(H01A), C01H(H01H),
 C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S),
 C01T(H01T), C01V(H01V), C01W(H01W), C01X(H01X), C2(H2), C3(H3), C7(H7), C0(H0)
7.c Fitted hexagon refined as free rotating group:
 C00H(C2,C3,C5,C7,C0)
;
_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
O005 O 0.5436(2) 0.56496(18) 0.67393(11) 0.0325(5) Uani 1 1 d . . . . .
O006 O 0.7036(2) 0.6516(2) 0.60583(12) 0.0379(5) Uani 1 1 d . . . . .
O007 O 0.5579(2) 0.4524(2) 0.56773(11) 0.0386(5) Uani 1 1 d . . . . .
N008 N 0.7809(3) 0.7131(2) 0.72363(14) 0.0337(6) Uani 1 1 d . . . . .
O00A O 0.3064(4) 1.0622(3) 0.74879(17) 0.0641(8) Uani 1 1 d . . . . .
O00B O 0.9373(4) 0.4065(3) 0.29631(17) 0.0710(9) Uani 1 1 d . . . . .
C00G C 0.3662(7) 0.3625(5) 0.6297(4) 0.0379(5) Uani 0.702(4) 1 d D U P A 1
C00I C 0.3092(9) 0.3633(5) 0.6877(4) 0.0386(5) Uani 0.702(4) 1 d D U P A 1
H00I H 0.351538 0.427717 0.725423 0.046 Uiso 0.702(4) 1 calc R U P A 1
C00O C 0.1921(7) 0.2723(5) 0.6918(3) 0.0403(5) Uani 0.702(4) 1 d D U P A 1
H00O H 0.156470 0.272138 0.731877 0.048 Uiso 0.702(4) 1 calc R U P A 1
C01D C 0.1306(5) 0.1831(4) 0.6357(3) 0.0419(5) Uani 0.702(4) 1 d D U P A 1
C01U C 0.1770(5) 0.1802(4) 0.5764(3) 0.0404(5) Uani 0.702(4) 1 d D U P A 1
H01U H 0.128472 0.118577 0.538201 0.049 Uiso 0.702(4) 1 calc R U P A 1
C015 C 0.2976(5) 0.2703(4) 0.5738(3) 0.0393(5) Uani 0.702(4) 1 d D U P A 1
H015 H 0.333298 0.268818 0.533604 0.047 Uiso 0.702(4) 1 calc R U P A 1
N10 N 0.0074(5) 0.0864(4) 0.6396(3) 0.0453(5) Uani 0.702(4) 1 d D U P A 1
O9 O -0.0689(4) 0.0217(3) 0.5885(2) 0.0530(7) Uani 0.702(4) 1 d D U P A 1
O8 O -0.0114(5) 0.0690(4) 0.6919(2) 0.0515(7) Uani 0.702(4) 1 d D U P A 1
N00D N 0.9982(4) 0.4757(4) 0.34832(18) 0.0542(8) Uani 1 1 d . . . . .
C00E C 1.3711(3) 0.9436(3) 0.95625(17) 0.0365(7) Uani 1 1 d . . . . .
O1 O 1.1268(3) 0.5323(4) 0.35865(18) 0.0738(10) Uani 1 1 d . . . . .
N00H N 0.3996(4) 1.0605(3) 0.7119(2) 0.0611(10) Uani 1 1 d . . . . .
C00J C 1.5312(3) 0.9535(3) 1.05124(17) 0.0373(7) Uani 1 1 d . . . . .
C00K C 1.4018(3) 0.8972(3) 1.00698(17) 0.0365(7) Uani 1 1 d . . . . .
C00L C 0.7797(3) 0.6691(3) 0.77385(17) 0.0366(7) Uani 1 1 d . . . . .
H00L H 0.696476 0.609430 0.776051 0.044 Uiso 1 1 calc R U . . .
C00M C 0.5765(3) 0.7786(3) 0.67909(18) 0.0389(7) Uani 1 1 d . . . . .
C00N C 0.7548(3) 0.5245(3) 0.50321(16) 0.0397(7) Uani 1 1 d . . . . .
C00P C 0.8951(4) 0.7070(3) 0.82277(17) 0.0391(7) Uani 1 1 d . . . . .
H00P H 0.892724 0.672412 0.857431 0.047 Uiso 1 1 calc R U . . .
C00Q C 1.2430(3) 0.8865(3) 0.91105(18) 0.0410(8) Uani 1 1 d . . . . .
C00R C 0.7893(4) 0.4060(3) 0.40053(18) 0.0434(8) Uani 1 1 d . . . . .
H00R H 0.758027 0.336451 0.364821 0.052 Uiso 1 1 calc R U . . .
C00S C 0.7113(3) 0.4214(3) 0.45145(17) 0.0403(7) Uani 1 1 d . . . . .
H00S H 0.626627 0.361022 0.451306 0.048 Uiso 1 1 calc R U . . .
C00T C 1.0158(3) 0.7972(3) 0.82047(18) 0.0407(8) Uani 1 1 d . . . . .
C00U C 0.8973(3) 0.8002(3) 0.72074(18) 0.0376(7) Uani 1 1 d . . . . .
H00U H 0.897432 0.831683 0.684905 0.045 Uiso 1 1 calc R U . . .
O00V O 0.4359(4) 1.1306(4) 0.6793(3) 0.0914(15) Uani 1 1 d . . . . .
C00W C 0.9149(4) 0.4942(4) 0.40248(18) 0.0456(8) Uani 1 1 d . . . . .
C00X C 1.0153(4) 0.8443(3) 0.7685(2) 0.0431(8) Uani 1 1 d . . . . .
H00X H 1.095608 0.906162 0.765957 0.052 Uiso 1 1 calc R U . . .
C00Y C 1.1380(4) 0.8421(3) 0.87026(19) 0.0438(8) Uani 1 1 d . . . . .
C00Z C 1.5615(4) 0.9042(3) 1.10117(19) 0.0471(8) Uani 1 1 d . . . . .
H00Z H 1.648973 0.940613 1.130528 0.057 Uiso 1 1 calc R U . . .
C010 C 0.4233(4) 0.8830(3) 0.7366(2) 0.0487(9) Uani 1 1 d . . . . .
H010 H 0.358585 0.890030 0.767458 0.058 Uiso 1 1 calc R U . . .
C011 C 0.4806(4) 0.7906(3) 0.72400(19) 0.0426(8) Uani 1 1 d . . . . .
H011 H 0.453990 0.733338 0.746616 0.051 Uiso 1 1 calc R U . . .
N012 N 0.2491(5) 0.4485(4) 0.8556(2) 0.0734(12) Uani 1 1 d . . . . .
C013 C 1.3039(4) 0.7933(3) 1.0150(2) 0.0500(9) Uani 1 1 d . . . . .
H013 H 1.216493 0.754479 0.985834 0.060 Uiso 1 1 calc R U . . .
C014 C 0.8828(4) 0.6106(4) 0.50296(18) 0.0476(9) Uani 1 1 d . . . . .
H014 H 0.914420 0.681072 0.538037 0.057 Uiso 1 1 calc R U . . .
C016 C 0.4637(4) 0.9651(3) 0.7027(2) 0.0530(10) Uani 1 1 d . . . . .
C017 C 0.6163(4) 0.8647(3) 0.6468(3) 0.0528(10) Uani 1 1 d . . . . .
H017 H 0.683664 0.859410 0.617123 0.063 Uiso 1 1 calc R U . . .
C018 C 0.5028(5) 0.6359(4) 0.9077(2) 0.0540(10) Uani 1 1 d . . . . .
C01A C 0.9634(4) 0.5952(4) 0.45315(19) 0.0522(10) Uani 1 1 d . . . . .
H01A H 1.050699 0.653460 0.453922 0.063 Uiso 1 1 calc R U . . .
C01B C 0.9597(6) 0.9175(4) 1.0356(2) 0.0576(11) Uani 1 1 d . . . . .
B01C B 0.4957(3) 0.4653(3) 0.62434(18) 0.0319(7) Uani 1 1 d D . . . .
C01E C 0.9091(5) 0.9897(3) 0.9426(2) 0.0558(10) Uani 1 1 d . . . . .
B01G B 0.6428(4) 0.6707(3) 0.6663(2) 0.0355(7) Uani 1 1 d . . . . .
C01H C 0.3928(7) 0.6465(5) 0.8688(2) 0.0689(13) Uani 1 1 d . . . . .
H01H H 0.401742 0.717962 0.858424 0.083 Uiso 1 1 calc R U . . .
C01I C 0.8711(5) 0.9077(4) 0.9789(2) 0.0574(10) Uani 1 1 d . . . . .
C01J C 0.7398(6) 0.8118(4) 0.9555(2) 0.0600(11) Uani 1 1 d . . . . .
B01K B 0.6690(4) 0.5447(3) 0.56200(19) 0.0369(8) Uani 1 1 d . . . . .
C01M C 0.6317(5) 0.7310(4) 0.9344(2) 0.0580(10) Uani 1 1 d . . . . .
C01N C 0.4831(5) 0.5281(4) 0.9197(3) 0.0606(11) Uani 1 1 d . . . . .
H01N H 0.555470 0.515651 0.946124 0.073 Uiso 1 1 calc R U . . .
C01O C 0.8211(6) 0.9810(4) 0.8849(2) 0.0637(12) Uani 1 1 d . . . . .
H01O H 0.732099 0.920269 0.870474 0.076 Uiso 1 1 calc R U . . .
C01P C 1.4673(6) 0.8058(4) 1.1075(2) 0.0620(11) Uani 1 1 d . . . . .
H01P H 1.489192 0.773684 1.141099 0.074 Uiso 1 1 calc R U . . .
C01Q C 0.5593(4) 0.9571(4) 0.6575(3) 0.0629(13) Uani 1 1 d . . . . .
H01Q H 0.584581 1.014033 0.634522 0.075 Uiso 1 1 calc R U . . .
C01R C 1.0792(6) 1.1612(4) 0.9256(3) 0.0668(12) Uani 1 1 d . . . . .
H01R H 1.167257 1.223235 0.938478 0.080 Uiso 1 1 calc R U . . .
C01S C 0.3566(6) 0.4397(5) 0.8925(3) 0.0740(14) Uani 1 1 d . . . . .
H01S H 0.345735 0.366375 0.900823 0.089 Uiso 1 1 calc R U . . .
C01T C 0.8634(7) 1.0588(4) 0.8502(3) 0.0680(13) Uani 1 1 d . . . . .
H01T H 0.804109 1.051672 0.811644 0.082 Uiso 1 1 calc R U . . .
C01V C 1.3361(6) 0.7506(4) 1.0641(2) 0.0631(12) Uani 1 1 d . . . . .
H01V H 1.269801 0.682616 1.069496 0.076 Uiso 1 1 calc R U . . .
C01W C 0.9928(7) 1.1486(5) 0.8709(3) 0.0709(13) Uani 1 1 d . . . . .
H01W H 1.021095 1.202130 0.846126 0.085 Uiso 1 1 calc R U . . .
C01X C 0.2690(7) 0.5523(5) 0.8448(2) 0.0727(14) Uani 1 1 d . . . . .
H01X H 0.193624 0.562485 0.819091 0.087 Uiso 1 1 calc R U . . .
C6 C 0.2927(8) -0.0698(6) 0.5169(4) 0.0667(7) Uani 0.650(4) 1 d D U P B 1
H6A H 0.371182 -0.000841 0.544108 0.080 Uiso 0.650(4) 1 calc R U P B 1
H6B H 0.237173 -0.042480 0.487473 0.080 Uiso 0.650(4) 1 calc R U P B 1
Cl3 Cl 0.17996(18) -0.12871(14) 0.56740(10) 0.0658(6) Uani 0.650(4) 1 d D U P B
1
Cl4 Cl 0.3673(2) -0.17102(16) 0.47011(11) 0.0692(6) Uani 0.650(4) 1 d D U P B 1
Cl2 Cl 0.9287(9) 0.5557(6) 0.9601(4) 0.093(2) Uani 0.5 1 d D U P C -1
Cl1 Cl 1.0730(7) 0.4328(6) 1.0258(4) 0.0759(17) Uani 0.5 1 d D U P C -1
C4 C 0.9779(13) 0.5370(11) 1.0360(5) 0.083(3) Uani 0.5 1 d D U P C -1
H4A H 0.890638 0.509922 1.055519 0.100 Uiso 0.5 1 calc R U P C -1
H4B H 1.038944 0.612977 1.065934 0.100 Uiso 0.5 1 calc R U P C -1
C1 C 0.714(2) 1.3522(15) 0.7325(7) 0.0745(9) Uani 0.344(5) 1 d D U P D -2
H1A H 0.774691 1.419743 0.720364 0.089 Uiso 0.344(5) 1 calc R U P D -2
H1B H 0.628475 1.312751 0.698513 0.089 Uiso 0.344(5) 1 calc R U P D -2
Cl5 Cl 0.8137(5) 1.2510(4) 0.7352(3) 0.0830(9) Uani 0.344(5) 1 d D U P D -2
Cl6 Cl 0.6583(12) 1.4036(12) 0.8083(6) 0.0717(10) Uani 0.344(5) 1 d D U P D -2
C1A C 0.7401(13) 1.3463(12) 0.7496(6) 0.0754(9) Uani 0.487(5) 1 d D U P E -3
H1AA H 0.746813 1.383696 0.714026 0.091 Uiso 0.487(5) 1 calc R U P E -3
H1AB H 0.692535 1.261045 0.730073 0.091 Uiso 0.487(5) 1 calc R U P E -3
Cl5A Cl 0.9186(3) 1.3693(3) 0.78850(18) 0.0830(8) Uani 0.487(5) 1 d D U P E -3
Cl6A Cl 0.6346(7) 1.4044(8) 0.8044(4) 0.0704(9) Uani 0.487(5) 1 d D U P E -3
C6A C 0.253(2) -0.151(3) 0.4857(10) 0.0666(7) Uani 0.153(3) 1 d D U P F 2
H6AA H 0.200715 -0.230478 0.488215 0.080 Uiso 0.153(3) 1 calc R U P F 2
H6AB H 0.209299 -0.095764 0.512387 0.080 Uiso 0.153(3) 1 calc R U P F 2
Cl3A Cl 0.2180(8) -0.1519(8) 0.4060(5) 0.0624(10) Uani 0.153(3) 1 d D U P F 2
Cl4A Cl 0.4286(10) -0.1172(7) 0.5239(5) 0.0679(9) Uani 0.153(3) 1 d D U P F 2
C00H C 0.3671(15) 0.3547(8) 0.6282(7) 0.0384(5) Uani 0.298(4) 1 d DG U P A 2
C2 C 0.3099(18) 0.3695(8) 0.6862(7) 0.0389(5) Uani 0.298(4) 1 d DG U P A 2
H2 H 0.343323 0.442854 0.719182 0.047 Uiso 0.298(4) 1 calc R U P A 2
C3 C 0.2039(14) 0.2771(9) 0.6961(5) 0.0403(5) Uani 0.298(4) 1 d DG U P A 2
H3 H 0.164825 0.287259 0.735826 0.048 Uiso 0.298(4) 1 calc R U P A 2
C5 C 0.1550(10) 0.1698(7) 0.6479(4) 0.0420(5) Uani 0.298(4) 1 d DG U P A 2
C7 C 0.2122(10) 0.1550(7) 0.5899(4) 0.0407(6) Uani 0.298(4) 1 d DG U P A 2
H7 H 0.178744 0.081640 0.556925 0.049 Uiso 0.298(4) 1 calc R U P A 2
C0 C 0.3182(10) 0.2474(9) 0.5800(5) 0.0393(6) Uani 0.298(4) 1 d DG U P A 2
H0 H 0.357242 0.237235 0.540280 0.047 Uiso 0.298(4) 1 calc R U P A 2
N10A N 0.0473(12) 0.0702(8) 0.6597(5) 0.0451(6) Uani 0.298(4) 1 d D U P A 2
O8A O -0.0184(12) 0.0993(9) 0.7075(5) 0.0488(9) Uani 0.298(4) 1 d D U P A 2
O9A O 0.0168(9) -0.0255(7) 0.6197(4) 0.0512(8) Uani 0.298(4) 1 d D U P A 2
C1B C 0.591(5) 1.326(2) 0.7429(19) 0.0744(9) Uani 0.093(4) 1 d D U P G -4
H1BA H 0.640977 1.328353 0.704597 0.089 Uiso 0.093(4) 1 calc R U P G -4
H1BB H 0.522433 1.371647 0.742023 0.089 Uiso 0.093(4) 1 calc R U P G -4
Cl5B Cl 0.4836(17) 1.1752(13) 0.7292(9) 0.0784(16) Uani 0.093(4) 1 d D U P G -4
Cl6B Cl 0.7190(19) 1.4032(12) 0.8116(8) 0.0721(10) Uani 0.093(4) 1 d D U P G -4
C6B C 0.325(4) -0.182(3) 0.4498(11) 0.0665(8) Uani 0.142(3) 1 d D U P H 3
H6BA H 0.411900 -0.170336 0.428040 0.080 Uiso 0.142(3) 1 calc R U P H 3
H6BB H 0.273774 -0.266721 0.438689 0.080 Uiso 0.142(3) 1 calc R U P H 3
Cl3B Cl 0.2144(9) -0.1066(9) 0.4272(5) 0.0634(9) Uani 0.142(3) 1 d D U P H 3
Cl4B Cl 0.3717(12) -0.1186(8) 0.5357(5) 0.0685(9) Uani 0.142(3) 1 d D U P H 3


_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
O005 B01C 1.344(4) . ?
O005 B01G 1.455(4) . ?
O006 B01G 1.454(5) . ?
O006 B01K 1.347(5) . ?
O007 B01C 1.387(4) . ?
O007 B01K 1.382(4) . ?
N008 C00L 1.330(4) . ?
N008 C00U 1.353(4) . ?
N008 B01G 1.636(4) . ?
O00A N00H 1.247(6) . ?
O00B N00D 1.213(5) . ?
C00G C00I 1.396(7) . ?
C00G C015 1.398(7) . ?
C00G B01C 1.564(6) . ?
C00I H00I 0.9500 . ?
C00I C00O 1.394(6) . ?
C00O H00O 0.9500 . ?
C00O C01D 1.372(7) . ?
C01D C01U 1.376(7) . ?
C01D N10 1.471(6) . ?
C01U H01U 0.9500 . ?
C01U C015 1.398(6) . ?
C015 H015 0.9500 . ?
N10 O9 1.227(6) . ?
N10 O8 1.216(7) . ?
N00D O1 1.233(5) . ?
N00D C00W 1.469(5) . ?
C00E C00J 1.421(5) 2_877 ?
C00E C00K 1.411(5) . ?
C00E C00Q 1.417(5) . ?
N00H O00V 1.246(6) . ?
N00H C016 1.460(5) . ?
C00J C00K 1.416(4) . ?
C00J C00Z 1.420(5) . ?
C00K C013 1.435(5) . ?
C00L H00L 0.9500 . ?
C00L C00P 1.377(5) . ?
C00M C011 1.397(5) . ?
C00M C017 1.401(5) . ?
C00M B01G 1.611(5) . ?
C00N C00S 1.394(5) . ?
C00N C014 1.404(5) . ?
C00N B01K 1.566(5) . ?
C00P H00P 0.9500 . ?
C00P C00T 1.397(5) . ?
C00Q C00Y 1.203(5) . ?
C00R H00R 0.9500 . ?
C00R C00S 1.377(5) . ?
C00R C00W 1.391(5) . ?
C00S H00S 0.9500 . ?
C00T C00X 1.390(6) . ?
C00T C00Y 1.429(5) . ?
C00U H00U 0.9500 . ?
C00U C00X 1.375(5) . ?
C00W C01A 1.367(6) . ?
C00X H00X 0.9500 . ?
C00Z H00Z 0.9500 . ?
C00Z C01P 1.355(6) . ?
C010 H010 0.9500 . ?
C010 C011 1.382(5) . ?
C010 C016 1.388(6) . ?
C011 H011 0.9500 . ?
N012 C01S 1.323(8) . ?
N012 C01X 1.329(8) . ?
C013 H013 0.9500 . ?
C013 C01V 1.354(6) . ?
C014 H014 0.9500 . ?
C014 C01A 1.375(6) . ?
C016 C01Q 1.396(7) . ?
C017 H017 0.9500 . ?
C017 C01Q 1.381(6) . ?
C018 C01H 1.377(7) . ?
C018 C01M 1.428(7) . ?
C018 C01N 1.389(6) . ?
C01A H01A 0.9500 . ?
C01B C01E 1.419(7) 2_777 ?
C01B C01I 1.407(7) . ?
C01B C01R 1.433(7) 2_777 ?
B01C C00H 1.609(7) . ?
C01E C01I 1.422(6) . ?
C01E C01O 1.426(7) . ?
C01H H01H 0.9500 . ?
C01H C01X 1.385(9) . ?
C01I C01J 1.441(7) . ?
C01J C01M 1.200(7) . ?
C01N H01N 0.9500 . ?
C01N C01S 1.377(8) . ?
C01O H01O 0.9500 . ?
C01O C01T 1.360(7) . ?
C01P H01P 0.9500 . ?
C01P C01V 1.420(7) . ?
C01Q H01Q 0.9500 . ?
C01R H01R 0.9500 . ?
C01R C01W 1.350(9) . ?
C01S H01S 0.9500 . ?
C01T H01T 0.9500 . ?
C01T C01W 1.389(9) . ?
C01V H01V 0.9500 . ?
C01W H01W 0.9500 . ?
C01X H01X 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 Cl3 1.747(8) . ?
C6 Cl4 1.749(8) . ?
Cl2 C4 1.763(8) . ?
Cl1 C4 1.767(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 Cl5 1.798(8) . ?
C1 Cl6 1.767(8) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A Cl5A 1.801(12) . ?
C1A Cl6A 1.758(11) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A Cl3A 1.724(19) . ?
C6A Cl4A 1.741(18) . ?
C00H C2 1.3900 . ?
C00H C0 1.3900 . ?
C2 H2 0.9500 . ?
C2 C3 1.3900 . ?
C3 H3 0.9500 . ?
C3 C5 1.3900 . ?
C5 C7 1.3900 . ?
C5 N10A 1.476(9) . ?
C7 H7 0.9500 . ?
C7 C0 1.3900 . ?
C0 H0 0.9500 . ?
N10A O8A 1.272(12) . ?
N10A O9A 1.213(11) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B Cl5B 1.806(18) . ?
C1B Cl6B 1.741(18) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C6B Cl3B 1.73(2) . ?
C6B Cl4B 1.780(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B01C O005 B01G 121.5(3) . . ?
B01K O006 B01G 121.7(3) . . ?
B01K O007 B01C 119.1(3) . . ?
C00L N008 C00U 119.5(3) . . ?
C00L N008 B01G 122.5(3) . . ?
C00U N008 B01G 117.9(3) . . ?
C00I C00G C015 118.2(4) . . ?
C00I C00G B01C 122.3(5) . . ?
C015 C00G B01C 119.3(5) . . ?
C00G C00I H00I 119.0 . . ?
C00O C00I C00G 122.0(4) . . ?
C00O C00I H00I 119.0 . . ?
C00I C00O H00O 121.4 . . ?
C01D C00O C00I 117.2(5) . . ?
C01D C00O H00O 121.4 . . ?
C00O C01D C01U 123.6(4) . . ?
C00O C01D N10 117.7(5) . . ?
C01U C01D N10 118.7(4) . . ?
C01D C01U H01U 120.9 . . ?
C01D C01U C015 118.2(4) . . ?
C015 C01U H01U 120.9 . . ?
C00G C015 C01U 120.7(4) . . ?
C00G C015 H015 119.7 . . ?
C01U C015 H015 119.7 . . ?
O9 N10 C01D 117.9(5) . . ?
O8 N10 C01D 119.7(4) . . ?
O8 N10 O9 122.2(4) . . ?
O00B N00D O1 123.8(4) . . ?
O00B N00D C00W 118.6(3) . . ?
O1 N00D C00W 117.6(4) . . ?
C00K C00E C00J 120.8(3) . 2_877 ?
C00K C00E C00Q 120.2(3) . . ?
C00Q C00E C00J 118.9(3) . 2_877 ?
O00A N00H C016 117.9(4) . . ?
O00V N00H O00A 124.5(4) . . ?
O00V N00H C016 117.4(4) . . ?
C00K C00J C00E 119.3(3) . 2_877 ?
C00K C00J C00Z 119.1(3) . . ?
C00Z C00J C00E 121.7(3) . 2_877 ?
C00E C00K C00J 119.9(3) . . ?
C00E C00K C013 121.3(3) . . ?
C00J C00K C013 118.8(3) . . ?
N008 C00L H00L 118.9 . . ?
N008 C00L C00P 122.3(3) . . ?
C00P C00L H00L 118.9 . . ?
C011 C00M C017 118.2(3) . . ?
C011 C00M B01G 120.9(3) . . ?
C017 C00M B01G 120.9(3) . . ?
C00S C00N C014 118.1(3) . . ?
C00S C00N B01K 122.2(3) . . ?
C014 C00N B01K 119.6(3) . . ?
C00L C00P H00P 120.6 . . ?
C00L C00P C00T 118.8(3) . . ?
C00T C00P H00P 120.6 . . ?
C00Y C00Q C00E 176.0(4) . . ?
C00S C00R H00R 120.7 . . ?
C00S C00R C00W 118.6(3) . . ?
C00W C00R H00R 120.7 . . ?
C00N C00S H00S 119.5 . . ?
C00R C00S C00N 120.9(3) . . ?
C00R C00S H00S 119.5 . . ?
C00P C00T C00Y 121.6(4) . . ?
C00X C00T C00P 118.7(3) . . ?
C00X C00T C00Y 119.7(3) . . ?
N008 C00U H00U 119.2 . . ?
N008 C00U C00X 121.5(3) . . ?
C00X C00U H00U 119.2 . . ?
C00R C00W N00D 118.0(4) . . ?
C01A C00W N00D 119.7(3) . . ?
C01A C00W C00R 122.3(3) . . ?
C00T C00X H00X 120.4 . . ?
C00U C00X C00T 119.2(3) . . ?
C00U C00X H00X 120.4 . . ?
C00Q C00Y C00T 175.8(4) . . ?
C00J C00Z H00Z 119.6 . . ?
C01P C00Z C00J 120.9(4) . . ?
C01P C00Z H00Z 119.6 . . ?
C011 C010 H010 121.2 . . ?
C011 C010 C016 117.6(4) . . ?
C016 C010 H010 121.2 . . ?
C00M C011 H011 118.9 . . ?
C010 C011 C00M 122.2(4) . . ?
C010 C011 H011 118.9 . . ?
C01S N012 C01X 115.4(5) . . ?
C00K C013 H013 119.9 . . ?
C01V C013 C00K 120.1(4) . . ?
C01V C013 H013 119.9 . . ?
C00N C014 H014 119.2 . . ?
C01A C014 C00N 121.5(4) . . ?
C01A C014 H014 119.2 . . ?
C010 C016 N00H 119.4(4) . . ?
C010 C016 C01Q 122.3(3) . . ?
C01Q C016 N00H 118.2(4) . . ?
C00M C017 H017 119.5 . . ?
C01Q C017 C00M 121.1(4) . . ?
C01Q C017 H017 119.5 . . ?
C01H C018 C01M 121.6(4) . . ?
C01H C018 C01N 117.0(5) . . ?
C01N C018 C01M 121.4(4) . . ?
C00W C01A C014 118.5(3) . . ?
C00W C01A H01A 120.8 . . ?
C014 C01A H01A 120.8 . . ?
C01E C01B C01R 117.5(5) 2_777 2_777 ?
C01I C01B C01E 120.0(4) . 2_777 ?
C01I C01B C01R 122.5(5) . 2_777 ?
O005 B01C O007 121.1(3) . . ?
O005 B01C C00G 119.8(4) . . ?
O005 B01C C00H 122.0(5) . . ?
O007 B01C C00G 119.1(4) . . ?
O007 B01C C00H 116.8(5) . . ?
C01B C01E C01I 118.5(4) 2_777 . ?
C01B C01E C01O 119.1(4) 2_777 . ?
C01I C01E C01O 122.4(5) . . ?
O005 B01G N008 107.2(3) . . ?
O005 B01G C00M 112.3(3) . . ?
O006 B01G O005 113.8(3) . . ?
O006 B01G N008 104.6(2) . . ?
O006 B01G C00M 113.0(3) . . ?
C00M B01G N008 105.0(3) . . ?
C018 C01H H01H 120.3 . . ?
C018 C01H C01X 119.5(5) . . ?
C01X C01H H01H 120.3 . . ?
C01B C01I C01E 121.5(4) . . ?
C01B C01I C01J 120.2(4) . . ?
C01E C01I C01J 118.3(4) . . ?
C01M C01J C01I 178.2(5) . . ?
O006 B01K O007 121.1(3) . . ?
O006 B01K C00N 119.7(3) . . ?
O007 B01K C00N 119.3(3) . . ?
C01J C01M C018 178.4(5) . . ?
C018 C01N H01N 120.7 . . ?
C01S C01N C018 118.7(5) . . ?
C01S C01N H01N 120.7 . . ?
C01E C01O H01O 119.7 . . ?
C01T C01O C01E 120.7(5) . . ?
C01T C01O H01O 119.7 . . ?
C00Z C01P H01P 119.9 . . ?
C00Z C01P C01V 120.1(4) . . ?
C01V C01P H01P 119.9 . . ?
C016 C01Q H01Q 120.7 . . ?
C017 C01Q C016 118.5(4) . . ?
C017 C01Q H01Q 120.7 . . ?
C01B C01R H01R 119.4 2_777 . ?
C01W C01R C01B 121.2(5) . 2_777 ?
C01W C01R H01R 119.4 . . ?
N012 C01S C01N 125.3(5) . . ?
N012 C01S H01S 117.4 . . ?
C01N C01S H01S 117.4 . . ?
C01O C01T H01T 119.9 . . ?
C01O C01T C01W 120.3(5) . . ?
C01W C01T H01T 119.9 . . ?
C013 C01V C01P 121.0(4) . . ?
C013 C01V H01V 119.5 . . ?
C01P C01V H01V 119.5 . . ?
C01R C01W C01T 121.2(5) . . ?
C01R C01W H01W 119.4 . . ?
C01T C01W H01W 119.4 . . ?
N012 C01X C01H 124.2(5) . . ?
N012 C01X H01X 117.9 . . ?
C01H C01X H01X 117.9 . . ?
H6A C6 H6B 107.8 . . ?
Cl3 C6 H6A 109.1 . . ?
Cl3 C6 H6B 109.1 . . ?
Cl3 C6 Cl4 112.7(4) . . ?
Cl4 C6 H6A 109.1 . . ?
Cl4 C6 H6B 109.1 . . ?
Cl2 C4 Cl1 110.0(5) . . ?
Cl2 C4 H4A 109.7 . . ?
Cl2 C4 H4B 109.7 . . ?
Cl1 C4 H4A 109.7 . . ?
Cl1 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
H1A C1 H1B 108.0 . . ?
Cl5 C1 H1A 109.3 . . ?
Cl5 C1 H1B 109.3 . . ?
Cl6 C1 H1A 109.3 . . ?
Cl6 C1 H1B 109.3 . . ?
Cl6 C1 Cl5 111.6(7) . . ?
H1AA C1A H1AB 107.9 . . ?
Cl5A C1A H1AA 109.1 . . ?
Cl5A C1A H1AB 109.1 . . ?
Cl6A C1A H1AA 109.1 . . ?
Cl6A C1A H1AB 109.1 . . ?
Cl6A C1A Cl5A 112.4(8) . . ?
H6AA C6A H6AB 106.7 . . ?
Cl3A C6A H6AA 107.0 . . ?
Cl3A C6A H6AB 107.0 . . ?
Cl3A C6A Cl4A 121.4(14) . . ?
Cl4A C6A H6AA 107.0 . . ?
Cl4A C6A H6AB 107.0 . . ?
C2 C00H B01C 115.3(7) . . ?
C2 C00H C0 120.0 . . ?
C0 C00H B01C 124.6(7) . . ?
C00H C2 H2 120.0 . . ?
C3 C2 C00H 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C5 120.0 . . ?
C5 C3 H3 120.0 . . ?
C3 C5 N10A 119.9(6) . . ?
C7 C5 C3 120.0 . . ?
C7 C5 N10A 120.0(6) . . ?
C5 C7 H7 120.0 . . ?
C5 C7 C0 120.0 . . ?
C0 C7 H7 120.0 . . ?
C00H C0 H0 120.0 . . ?
C7 C0 C00H 120.0 . . ?
C7 C0 H0 120.0 . . ?
O8A N10A C5 114.1(8) . . ?
O9A N10A C5 118.7(9) . . ?
O9A N10A O8A 126.4(9) . . ?
H1BA C1B H1BB 106.6 . . ?
Cl5B C1B H1BA 106.7 . . ?
Cl5B C1B H1BB 106.7 . . ?
Cl6B C1B H1BA 106.7 . . ?
Cl6B C1B H1BB 106.7 . . ?
Cl6B C1B Cl5B 122.7(17) . . ?
H6BA C6B H6BB 108.9 . . ?
Cl3B C6B H6BA 110.9 . . ?
Cl3B C6B H6BB 110.9 . . ?
Cl3B C6B Cl4B 104.2(12) . . ?
Cl4B C6B H6BA 110.9 . . ?
Cl4B C6B H6BB 110.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O005 B01C C00H C2 -0.2(9) . . . . ?
O005 B01C C00H C0 -176.4(8) . . . . ?
O007 B01C C00H C2 178.3(5) . . . . ?
O007 B01C C00H C0 2.1(14) . . . . ?
N008 C00L C00P C00T 1.9(5) . . . . ?
N008 C00U C00X C00T 0.8(5) . . . . ?
O00A N00H C016 C010 -2.3(6) . . . . ?
O00A N00H C016 C01Q 174.8(4) . . . . ?
O00B N00D C00W C00R 22.8(5) . . . . ?
O00B N00D C00W C01A -158.3(4) . . . . ?
C00G C00I C00O C01D -2.5(8) . . . . ?
C00I C00G C015 C01U -1.3(8) . . . . ?
C00I C00G B01C O005 -8.7(7) . . . . ?
C00I C00G B01C O007 172.2(4) . . . . ?
C00I C00O C01D C01U -0.9(9) . . . . ?
C00I C00O C01D N10 179.7(5) . . . . ?
C00O C01D C01U C015 3.0(9) . . . . ?
C00O C01D N10 O9 163.2(6) . . . . ?
C00O C01D N10 O8 -20.7(8) . . . . ?
C01D C01U C015 C00G -1.9(9) . . . . ?
C01U C01D N10 O9 -16.2(8) . . . . ?
C01U C01D N10 O8 159.9(6) . . . . ?
C015 C00G C00I C00O 3.5(8) . . . . ?
C015 C00G B01C O005 166.5(5) . . . . ?
C015 C00G B01C O007 -12.5(8) . . . . ?
N10 C01D C01U C015 -177.6(5) . . . . ?
N00D C00W C01A C014 179.6(3) . . . . ?
C00E C00J C00K C00E -0.1(5) 2_877 . . . ?
C00E C00J C00K C013 180.0(3) 2_877 . . . ?
C00E C00J C00Z C01P -179.8(4) 2_877 . . . ?
C00E C00K C013 C01V 179.9(4) . . . . ?
O1 N00D C00W C00R -157.5(4) . . . . ?
O1 N00D C00W C01A 21.4(6) . . . . ?
N00H C016 C01Q C017 -177.7(4) . . . . ?
C00J C00E C00K C00J 0.1(5) 2_877 . . . ?
C00J C00E C00K C013 -180.0(3) 2_877 . . . ?
C00J C00K C013 C01V -0.2(6) . . . . ?
C00J C00Z C01P C01V -0.1(7) . . . . ?
C00K C00J C00Z C01P -1.2(6) . . . . ?
C00K C013 C01V C01P -1.2(7) . . . . ?
C00L N008 C00U C00X 0.3(5) . . . . ?
C00L N008 B01G O005 -12.6(4) . . . . ?
C00L N008 B01G O006 -133.7(3) . . . . ?
C00L N008 B01G C00M 107.1(3) . . . . ?
C00L C00P C00T C00X -0.7(5) . . . . ?
C00L C00P C00T C00Y 178.8(3) . . . . ?
C00M C017 C01Q C016 1.8(7) . . . . ?
C00N C014 C01A C00W 1.2(6) . . . . ?
C00P C00T C00X C00U -0.6(5) . . . . ?
C00Q C00E C00K C00J 178.9(3) . . . . ?
C00Q C00E C00K C013 -1.2(5) . . . . ?
C00R C00W C01A C014 -1.6(6) . . . . ?
C00S C00N C014 C01A 0.5(6) . . . . ?
C00S C00N B01K O006 -170.6(3) . . . . ?
C00S C00N B01K O007 9.0(5) . . . . ?
C00S C00R C00W N00D 179.0(3) . . . . ?
C00S C00R C00W C01A 0.2(5) . . . . ?
C00U N008 C00L C00P -1.7(5) . . . . ?
C00U N008 B01G O005 170.6(3) . . . . ?
C00U N008 B01G O006 49.5(3) . . . . ?
C00U N008 B01G C00M -69.8(4) . . . . ?
O00V N00H C016 C010 -178.2(4) . . . . ?
O00V N00H C016 C01Q -1.0(6) . . . . ?
C00W C00R C00S C00N 1.6(5) . . . . ?
C00Y C00T C00X C00U 179.9(3) . . . . ?
C00Z C00J C00K C00E -178.7(3) . . . . ?
C00Z C00J C00K C013 1.3(5) . . . . ?
C00Z C01P C01V C013 1.4(8) . . . . ?
C010 C016 C01Q C017 -0.6(7) . . . . ?
C011 C00M C017 C01Q -2.0(6) . . . . ?
C011 C00M B01G O005 32.1(4) . . . . ?
C011 C00M B01G O006 162.5(3) . . . . ?
C011 C00M B01G N008 -84.1(4) . . . . ?
C011 C010 C016 N00H 176.6(4) . . . . ?
C011 C010 C016 C01Q -0.4(6) . . . . ?
C014 C00N C00S C00R -1.9(5) . . . . ?
C014 C00N B01K O006 11.7(5) . . . . ?
C014 C00N B01K O007 -168.8(3) . . . . ?
C016 C010 C011 C00M 0.2(6) . . . . ?
C017 C00M C011 C010 0.9(5) . . . . ?
C017 C00M B01G O005 -149.7(3) . . . . ?
C017 C00M B01G O006 -19.2(4) . . . . ?
C017 C00M B01G N008 94.2(4) . . . . ?
C018 C01H C01X N012 -1.7(8) . . . . ?
C018 C01N C01S N012 -0.7(8) . . . . ?
C01B C01E C01I C01B 0.5(6) 2_777 . . . ?
C01B C01E C01I C01J -178.3(4) 2_777 . . . ?
C01B C01E C01O C01T 1.5(6) 2_777 . . . ?
C01B C01R C01W C01T -0.2(8) 2_777 . . . ?
B01C O005 B01G O006 -10.9(4) . . . . ?
B01C O005 B01G N008 -126.0(3) . . . . ?
B01C O005 B01G C00M 119.2(3) . . . . ?
B01C O007 B01K O006 -9.7(4) . . . . ?
B01C O007 B01K C00N 170.8(3) . . . . ?
B01C C00G C00I C00O 178.8(6) . . . . ?
B01C C00G C015 C01U -176.7(5) . . . . ?
B01C C00H C2 C3 -176.4(12) . . . . ?
B01C C00H C0 C7 176.0(13) . . . . ?
C01E C01B C01I C01E -0.6(6) 2_777 . . . ?
C01E C01B C01I C01J 178.3(4) 2_777 . . . ?
C01E C01O C01T C01W -0.5(7) . . . . ?
B01G O005 B01C O007 11.8(4) . . . . ?
B01G O005 B01C C00G -167.3(4) . . . . ?
B01G O005 B01C C00H -169.7(8) . . . . ?
B01G O006 B01K O007 10.0(4) . . . . ?
B01G O006 B01K C00N -170.4(3) . . . . ?
B01G N008 C00L C00P -178.5(3) . . . . ?
B01G N008 C00U C00X 177.3(3) . . . . ?
B01G C00M C011 C010 179.2(3) . . . . ?
B01G C00M C017 C01Q 179.7(4) . . . . ?
C01H C018 C01N C01S -0.1(7) . . . . ?
C01I C01E C01O C01T -177.7(4) . . . . ?
B01K O006 B01G O005 0.0(4) . . . . ?
B01K O006 B01G N008 116.7(3) . . . . ?
B01K O006 B01G C00M -129.7(3) . . . . ?
B01K O007 B01C O005 -1.4(4) . . . . ?
B01K O007 B01C C00G 177.7(4) . . . . ?
B01K O007 B01C C00H -179.9(8) . . . . ?
B01K C00N C00S C00R -179.7(3) . . . . ?
B01K C00N C014 C01A 178.4(4) . . . . ?
C01M C018 C01H C01X -179.1(4) . . . . ?
C01M C018 C01N C01S -179.8(5) . . . . ?
C01N C018 C01H C01X 1.2(7) . . . . ?
C01O C01E C01I C01B 179.7(4) . . . . ?
C01O C01E C01I C01J 0.9(6) . . . . ?
C01O C01T C01W C01R -0.2(8) . . . . ?
C01R C01B C01I C01E 177.3(4) 2_777 . . . ?
C01R C01B C01I C01J -3.8(6) 2_777 . . . ?
C01S N012 C01X C01H 0.9(7) . . . . ?
C01X N012 C01S C01N 0.3(8) . . . . ?
C00H C2 C3 C5 0.0 . . . . ?
C2 C00H C0 C7 0.0 . . . . ?
C2 C3 C5 C7 0.0 . . . . ?
C2 C3 C5 N10A 177.2(11) . . . . ?
C3 C5 C7 C0 0.0 . . . . ?
C3 C5 N10A O8A 16.6(15) . . . . ?
C3 C5 N10A O9A -172.8(11) . . . . ?
C5 C7 C0 C00H 0.0 . . . . ?
C7 C5 N10A O8A -166.2(10) . . . . ?
C7 C5 N10A O9A 4.4(16) . . . . ?
C0 C00H C2 C3 0.0 . . . . ?
N10A C5 C7 C0 -177.2(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.136
_oxdiff_exptl_absorpt_empirical_full_min 0.183
####################################################################### 
# 
# 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_0621-1_auto
_database_code_depnum_ccdc_archive 'CCDC 2524885'
loop_
_audit_author_name
_audit_author_address
'Jieqiong Xu'
;AHU
China
;
_audit_update_record             
;
2026-01-22 deposited with the CCDC.	2026-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2025/1
_shelx_SHELXL_version_number     2025/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H22 B3 Cl6 N4 O9'
_chemical_formula_weight         875.68

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   15.12783(19)
_cell_length_b                   19.4966(3)
_cell_length_c                   25.6114(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7553.8(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    14395
_cell_measurement_theta_min      3.4620
_cell_measurement_theta_max      77.8050

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_F_000             3544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    4.667
_shelx_estimated_absorpt_T_min   0.335
_shelx_estimated_absorpt_T_max   0.653
_exptl_absorpt_correction_T_min  0.31720
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30774
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.451
_diffrn_reflns_theta_max         78.455
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7748
_reflns_number_gt                6502
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2025/1 (Sheldrick, 2025)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0950P)²+5.8097P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7748
_refine_ls_number_parameters     505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1576
_refine_ls_wR_factor_gt          0.1508
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Cl1 Cl 0.39575(6) 0.11104(4) 0.94312(3) 0.0516(2) Uani 1 1 d . . . . .
Cl2 Cl 0.36972(5) 0.23263(5) 1.00503(3) 0.0519(2) Uani 1 1 d . . . . .
Cl3 Cl 0.34709(5) 0.23775(5) 0.89318(3) 0.0520(2) Uani 1 1 d . . . . .
C1 C 0.40550(19) 0.19979(17) 0.94473(12) 0.0367(6) Uani 1 1 d . . . . .
H1 H 0.469424 0.211600 0.940512 0.044 Uiso 1 1 calc R U . . .
Cl4 Cl 0.06354(5) 0.73568(5) 0.63625(3) 0.0479(2) Uani 1 1 d . . . . .
Cl5 Cl 0.03656(5) 0.88237(4) 0.64139(3) 0.04144(19) Uani 1 1 d . . . . .
Cl6 Cl -0.11340(4) 0.79110(4) 0.63078(3) 0.03928(19) Uani 1 1 d . . . . .
C2 C -0.00127(18) 0.80500(15) 0.61432(11) 0.0328(6) Uani 1 1 d . . . . .
H2 H 0.003761 0.807942 0.575454 0.039 Uiso 1 1 calc R U . . .
O1 O 0.53036(10) 0.42805(8) 0.78471(6) 0.0178(3) Uani 1 1 d . . . . .
O2 O 0.66317(10) 0.41846(8) 0.83773(6) 0.0180(3) Uani 1 1 d . . . . .
O3 O 0.55951(10) 0.50857(9) 0.85257(6) 0.0203(3) Uani 1 1 d . . . . .
O4 O 0.89966(16) 0.65972(12) 1.00253(10) 0.0479(6) Uani 1 1 d . . . . .
O5 O 0.93689(15) 0.56030(13) 1.03281(9) 0.0481(6) Uani 1 1 d . . . . .
O6 O 0.55587(15) 0.06843(10) 0.86351(8) 0.0397(5) Uani 1 1 d . . . . .
O7 O 0.44688(13) 0.08200(10) 0.81015(9) 0.0378(5) Uani 1 1 d . . . . .
O8 O 0.16778(14) 0.62679(12) 0.70310(8) 0.0419(5) Uani 1 1 d . . . . .
O9 O 0.20393(12) 0.70713(9) 0.75754(9) 0.0349(5) Uani 1 1 d . . . . .
N1 N 0.67176(12) 0.39748(10) 0.74295(7) 0.0159(4) Uani 1 1 d . . . . .
N2 N 0.21424(13) 0.64991(11) 0.73828(9) 0.0277(5) Uani 1 1 d . . . . .
N3 N 0.89095(16) 0.59701(13) 1.00518(10) 0.0346(5) Uani 1 1 d . . . . .
N4 N 0.51317(15) 0.10300(11) 0.83267(9) 0.0287(5) Uani 1 1 d . . . . .
C3 C 0.70131(14) 0.50640(12) 0.90606(8) 0.0181(4) Uani 1 1 d . . . . .
C4 C 0.77707(15) 0.47068(13) 0.92103(10) 0.0232(5) Uani 1 1 d . . . . .
H4 H 0.786838 0.425764 0.907855 0.028 Uiso 1 1 calc R U . . .
C5 C 0.83828(16) 0.49943(14) 0.95470(10) 0.0263(5) Uani 1 1 d . . . . .
H5 H 0.889305 0.474632 0.965238 0.032 Uiso 1 1 calc R U . . .
C6 C 0.82313(16) 0.56473(14) 0.97241(10) 0.0259(5) Uani 1 1 d . . . . .
C7 C 0.74825(17) 0.60234(13) 0.95958(10) 0.0279(5) Uani 1 1 d . . . . .
H7 H 0.739413 0.647282 0.972938 0.033 Uiso 1 1 calc R U . . .
C8 C 0.68681(16) 0.57214(13) 0.92665(10) 0.0241(5) Uani 1 1 d . . . . .
H8 H 0.634272 0.596241 0.917911 0.029 Uiso 1 1 calc R U . . .
C9 C 0.42788(14) 0.52959(12) 0.79280(9) 0.0186(4) Uani 1 1 d . . . . .
C10 C 0.38033(14) 0.51036(12) 0.74826(9) 0.0194(4) Uani 1 1 d . . . . .
H10 H 0.397049 0.470041 0.729922 0.023 Uiso 1 1 calc R U . . .
C11 C 0.30917(15) 0.54887(12) 0.73016(9) 0.0208(5) Uani 1 1 d . . . . .
H11 H 0.277124 0.535535 0.699920 0.025 Uiso 1 1 calc R U . . .
C12 C 0.28686(14) 0.60724(12) 0.75784(9) 0.0211(5) Uani 1 1 d . . . . .
C13 C 0.33155(15) 0.62823(13) 0.80226(10) 0.0236(5) Uani 1 1 d . . . . .
H13 H 0.314260 0.668499 0.820479 0.028 Uiso 1 1 calc R U . . .
C14 C 0.40229(14) 0.58885(12) 0.81945(9) 0.0210(5) Uani 1 1 d . . . . .
H14 H 0.433788 0.602447 0.849823 0.025 Uiso 1 1 calc R U . . .
C15 C 0.74618(14) 0.35993(12) 0.73799(9) 0.0179(4) Uani 1 1 d . . . . .
H15 H 0.760054 0.326987 0.764065 0.021 Uiso 1 1 calc R U . . .
C16 C 0.80271(14) 0.36794(12) 0.69620(9) 0.0188(4) Uani 1 1 d . . . . .
H16 H 0.854550 0.340650 0.693585 0.023 Uiso 1 1 calc R U . . .
C17 C 0.78331(15) 0.41634(12) 0.65781(9) 0.0197(5) Uani 1 1 d . . . . .
C18 C 0.70524(15) 0.45430(13) 0.66300(9) 0.0215(5) Uani 1 1 d . . . . .
H18 H 0.689299 0.487212 0.637319 0.026 Uiso 1 1 calc R U . . .
C19 C 0.65168(15) 0.44340(12) 0.70583(9) 0.0204(5) Uani 1 1 d . . . . .
H19 H 0.598791 0.469313 0.709115 0.024 Uiso 1 1 calc R U . . .
C20 C 0.84144(15) 0.43040(13) 0.61526(9) 0.0220(5) Uani 1 1 d . . . . .
C21 C 0.88953(15) 0.44908(13) 0.58073(9) 0.0216(5) Uani 1 1 d . . . . .
C22 C 0.94559(14) 0.47457(13) 0.54023(9) 0.0199(5) Uani 1 1 d . . . . .
C23 C 1.01490(15) 0.43312(13) 0.52080(9) 0.0204(4) Uani 1 1 d . . . . .
C24 C 1.03231(17) 0.36675(14) 0.54113(10) 0.0273(5) Uani 1 1 d . . . . .
H24 H 0.997748 0.349882 0.569316 0.033 Uiso 1 1 calc R U . . .
C25 C 1.09758(18) 0.32701(14) 0.52094(11) 0.0314(6) Uani 1 1 d . . . . .
H25 H 1.107676 0.282509 0.534832 0.038 Uiso 1 1 calc R U . . .
C26 C 1.15106(17) 0.35144(15) 0.47911(11) 0.0316(6) Uani 1 1 d . . . . .
H26 H 1.195722 0.322929 0.464664 0.038 Uiso 1 1 calc R U . . .
C27 C 1.13799(16) 0.41587(14) 0.45983(10) 0.0264(5) Uani 1 1 d . . . . .
H27 H 1.175106 0.432362 0.432673 0.032 Uiso 1 1 calc R U . . .
C28 C 1.06964(15) 0.45891(13) 0.47971(9) 0.0204(5) Uani 1 1 d . . . . .
C29 C 0.58977(14) 0.30916(12) 0.80430(8) 0.0172(4) Uani 1 1 d . . . . .
C30 C 0.52811(15) 0.27585(12) 0.77227(9) 0.0199(4) Uani 1 1 d . . . . .
H30 H 0.502238 0.300436 0.744124 0.024 Uiso 1 1 calc R U . . .
C31 C 0.50368(15) 0.20805(13) 0.78039(10) 0.0227(5) Uani 1 1 d . . . . .
H31 H 0.461840 0.186225 0.758272 0.027 Uiso 1 1 calc R U . . .
C32 C 0.54211(15) 0.17309(12) 0.82174(9) 0.0212(5) Uani 1 1 d . . . . .
C33 C 0.60585(16) 0.20289(13) 0.85360(10) 0.0248(5) Uani 1 1 d . . . . .
H33 H 0.632961 0.177461 0.880885 0.030 Uiso 1 1 calc R U . . .
C34 C 0.62879(16) 0.27065(13) 0.84450(9) 0.0228(5) Uani 1 1 d . . . . .
H34 H 0.672121 0.291654 0.866072 0.027 Uiso 1 1 calc R U . . .
B1 B 0.63790(16) 0.47494(14) 0.86383(10) 0.0183(5) Uani 1 1 d . . . . .
B2 B 0.61017(15) 0.38937(13) 0.79574(10) 0.0168(5) Uani 1 1 d . . . . .
B3 B 0.50924(16) 0.48588(13) 0.81092(10) 0.0179(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C1 1.737(3) . ?
Cl2 C1 1.757(3) . ?
Cl3 C1 1.753(3) . ?
C1 H1 1.0000 . ?
Cl4 C2 1.762(3) . ?
Cl5 C2 1.756(3) . ?
Cl6 C2 1.769(3) . ?
C2 H2 1.0000 . ?
O1 B3 1.351(3) . ?
O1 B2 1.451(3) . ?
O2 B1 1.344(3) . ?
O2 B2 1.456(3) . ?
O3 B3 1.383(3) . ?
O3 B1 1.385(3) . ?
O4 N3 1.232(3) . ?
O5 N3 1.223(3) . ?
O6 N4 1.223(3) . ?
O7 N4 1.227(3) . ?
O8 N2 1.228(3) . ?
O9 N2 1.230(3) . ?
N1 C19 1.341(3) . ?
N1 C15 1.349(3) . ?
N1 B2 1.650(3) . ?
N2 C12 1.466(3) . ?
N3 C6 1.467(3) . ?
N4 C32 1.462(3) . ?
C3 C4 1.395(3) . ?
C3 C8 1.403(3) . ?
C3 B1 1.570(3) . ?
C4 C5 1.384(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.371(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(4) . ?
C7 C8 1.386(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.397(3) . ?
C9 C10 1.400(3) . ?
C9 B3 1.567(3) . ?
C10 C11 1.392(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(3) . ?
C13 C14 1.389(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.379(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.400(3) . ?
C17 C20 1.427(3) . ?
C18 C19 1.380(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.202(3) . ?
C21 C22 1.429(3) . ?
C22 C28 1.413(3) 5_766 ?
C22 C23 1.414(3) . ?
C23 C24 1.419(4) . ?
C23 C28 1.430(3) . ?
C24 C25 1.357(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.425(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.364(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.426(3) . ?
C27 H27 0.9500 . ?
C29 C30 1.402(3) . ?
C29 C34 1.404(3) . ?
C29 B2 1.609(3) . ?
C30 C31 1.388(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.387(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.390(4) . ?
C33 C34 1.386(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 C1 Cl3 111.10(17) . . ?
Cl1 C1 Cl2 110.96(17) . . ?
Cl3 C1 Cl2 110.67(17) . . ?
Cl1 C1 H1 108.0 . . ?
Cl3 C1 H1 108.0 . . ?
Cl2 C1 H1 108.0 . . ?
Cl5 C2 Cl4 110.60(15) . . ?
Cl5 C2 Cl6 110.49(15) . . ?
Cl4 C2 Cl6 109.89(16) . . ?
Cl5 C2 H2 108.6 . . ?
Cl4 C2 H2 108.6 . . ?
Cl6 C2 H2 108.6 . . ?
B3 O1 B2 122.27(19) . . ?
B1 O2 B2 122.00(18) . . ?
B3 O3 B1 118.67(19) . . ?
C19 N1 C15 118.99(19) . . ?
C19 N1 B2 121.15(18) . . ?
C15 N1 B2 119.78(18) . . ?
O8 N2 O9 123.7(2) . . ?
O8 N2 C12 118.1(2) . . ?
O9 N2 C12 118.2(2) . . ?
O5 N3 O4 123.5(2) . . ?
O5 N3 C6 118.5(2) . . ?
O4 N3 C6 118.0(2) . . ?
O6 N4 O7 123.5(2) . . ?
O6 N4 C32 118.7(2) . . ?
O7 N4 C32 117.8(2) . . ?
C4 C3 C8 118.8(2) . . ?
C4 C3 B1 119.7(2) . . ?
C8 C3 B1 121.3(2) . . ?
C5 C4 C3 121.3(2) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C6 C5 C4 118.1(2) . . ?
C6 C5 H5 121.0 . . ?
C4 C5 H5 121.0 . . ?
C5 C6 C7 123.3(2) . . ?
C5 C6 N3 118.1(2) . . ?
C7 C6 N3 118.6(2) . . ?
C8 C7 C6 117.8(2) . . ?
C8 C7 H7 121.1 . . ?
C6 C7 H7 121.1 . . ?
C7 C8 C3 120.8(2) . . ?
C7 C8 H8 119.6 . . ?
C3 C8 H8 119.6 . . ?
C14 C9 C10 118.5(2) . . ?
C14 C9 B3 121.5(2) . . ?
C10 C9 B3 120.0(2) . . ?
C11 C10 C9 121.6(2) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C12 C11 C10 117.5(2) . . ?
C12 C11 H11 121.2 . . ?
C10 C11 H11 121.2 . . ?
C11 C12 C13 123.0(2) . . ?
C11 C12 N2 118.3(2) . . ?
C13 C12 N2 118.6(2) . . ?
C12 C13 C14 118.2(2) . . ?
C12 C13 H13 120.9 . . ?
C14 C13 H13 120.9 . . ?
C13 C14 C9 121.1(2) . . ?
C13 C14 H14 119.5 . . ?
C9 C14 H14 119.5 . . ?
N1 C15 C16 122.0(2) . . ?
N1 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C15 C16 C17 119.6(2) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C18 117.9(2) . . ?
C16 C17 C20 122.6(2) . . ?
C18 C17 C20 119.4(2) . . ?
C19 C18 C17 119.3(2) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
N1 C19 C18 122.2(2) . . ?
N1 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C21 C20 C17 173.4(3) . . ?
C20 C21 C22 177.3(3) . . ?
C28 C22 C23 121.2(2) 5_766 . ?
C28 C22 C21 119.0(2) 5_766 . ?
C23 C22 C21 119.8(2) . . ?
C22 C23 C24 122.0(2) . . ?
C22 C23 C28 119.2(2) . . ?
C24 C23 C28 118.9(2) . . ?
C25 C24 C23 121.0(2) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 120.6(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C27 C26 C25 119.9(2) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 121.2(2) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C22 C28 C27 122.0(2) 5_766 . ?
C22 C28 C23 119.6(2) 5_766 . ?
C27 C28 C23 118.4(2) . . ?
C30 C29 C34 117.5(2) . . ?
C30 C29 B2 119.9(2) . . ?
C34 C29 B2 122.6(2) . . ?
C31 C30 C29 122.0(2) . . ?
C31 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
C32 C31 C30 118.1(2) . . ?
C32 C31 H31 121.0 . . ?
C30 C31 H31 121.0 . . ?
C31 C32 C33 122.2(2) . . ?
C31 C32 N4 118.7(2) . . ?
C33 C32 N4 119.1(2) . . ?
C34 C33 C32 118.3(2) . . ?
C34 C33 H33 120.9 . . ?
C32 C33 H33 120.9 . . ?
C33 C34 C29 121.8(2) . . ?
C33 C34 H34 119.1 . . ?
C29 C34 H34 119.1 . . ?
O2 B1 O3 121.9(2) . . ?
O2 B1 C3 119.3(2) . . ?
O3 B1 C3 118.8(2) . . ?
O1 B2 O2 113.54(19) . . ?
O1 B2 C29 111.84(18) . . ?
O2 B2 C29 112.56(19) . . ?
O1 B2 N1 105.10(17) . . ?
O2 B2 N1 104.89(16) . . ?
C29 B2 N1 108.25(18) . . ?
O1 B3 O3 121.4(2) . . ?
O1 B3 C9 119.5(2) . . ?
O3 B3 C9 119.1(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 C3 C4 C5 -1.3(4) . . . . ?
B1 C3 C4 C5 174.4(2) . . . . ?
C3 C4 C5 C6 -1.0(4) . . . . ?
C4 C5 C6 C7 2.2(4) . . . . ?
C4 C5 C6 N3 -175.8(2) . . . . ?
O5 N3 C6 C5 -30.0(4) . . . . ?
O4 N3 C6 C5 148.6(3) . . . . ?
O5 N3 C6 C7 151.9(3) . . . . ?
O4 N3 C6 C7 -29.5(4) . . . . ?
C5 C6 C7 C8 -0.9(4) . . . . ?
N3 C6 C7 C8 177.1(2) . . . . ?
C6 C7 C8 C3 -1.6(4) . . . . ?
C4 C3 C8 C7 2.6(4) . . . . ?
B1 C3 C8 C7 -173.0(2) . . . . ?
C14 C9 C10 C11 0.2(3) . . . . ?
B3 C9 C10 C11 -178.3(2) . . . . ?
C9 C10 C11 C12 0.1(3) . . . . ?
C10 C11 C12 C13 -0.4(4) . . . . ?
C10 C11 C12 N2 177.7(2) . . . . ?
O8 N2 C12 C11 11.0(3) . . . . ?
O9 N2 C12 C11 -168.1(2) . . . . ?
O8 N2 C12 C13 -170.8(2) . . . . ?
O9 N2 C12 C13 10.1(3) . . . . ?
C11 C12 C13 C14 0.4(4) . . . . ?
N2 C12 C13 C14 -177.7(2) . . . . ?
C12 C13 C14 C9 -0.1(4) . . . . ?
C10 C9 C14 C13 -0.2(3) . . . . ?
B3 C9 C14 C13 178.3(2) . . . . ?
C19 N1 C15 C16 0.8(3) . . . . ?
B2 N1 C15 C16 -175.9(2) . . . . ?
N1 C15 C16 C17 0.3(3) . . . . ?
C15 C16 C17 C18 -1.2(3) . . . . ?
C15 C16 C17 C20 176.0(2) . . . . ?
C16 C17 C18 C19 1.0(3) . . . . ?
C20 C17 C18 C19 -176.2(2) . . . . ?
C15 N1 C19 C18 -0.9(3) . . . . ?
B2 N1 C19 C18 175.7(2) . . . . ?
C17 C18 C19 N1 0.0(4) . . . . ?
C28 C22 C23 C24 178.7(2) 5_766 . . . ?
C21 C22 C23 C24 -1.4(3) . . . . ?
C28 C22 C23 C28 -0.9(4) 5_766 . . . ?
C21 C22 C23 C28 179.1(2) . . . . ?
C22 C23 C24 C25 178.1(2) . . . . ?
C28 C23 C24 C25 -2.4(4) . . . . ?
C23 C24 C25 C26 0.8(4) . . . . ?
C24 C25 C26 C27 1.4(4) . . . . ?
C25 C26 C27 C28 -2.0(4) . . . . ?
C26 C27 C28 C22 -179.2(2) . . . 5_766 ?
C26 C27 C28 C23 0.3(4) . . . . ?
C22 C23 C28 C22 0.8(4) . . . 5_766 ?
C24 C23 C28 C22 -178.7(2) . . . 5_766 ?
C22 C23 C28 C27 -178.7(2) . . . . ?
C24 C23 C28 C27 1.8(3) . . . . ?
C34 C29 C30 C31 2.0(3) . . . . ?
B2 C29 C30 C31 -175.4(2) . . . . ?
C29 C30 C31 C32 0.1(3) . . . . ?
C30 C31 C32 C33 -2.4(3) . . . . ?
C30 C31 C32 N4 176.4(2) . . . . ?
O6 N4 C32 C31 168.8(2) . . . . ?
O7 N4 C32 C31 -11.1(3) . . . . ?
O6 N4 C32 C33 -12.4(3) . . . . ?
O7 N4 C32 C33 167.7(2) . . . . ?
C31 C32 C33 C34 2.4(4) . . . . ?
N4 C32 C33 C34 -176.4(2) . . . . ?
C32 C33 C34 C29 -0.2(4) . . . . ?
C30 C29 C34 C33 -1.9(3) . . . . ?
B2 C29 C34 C33 175.4(2) . . . . ?
B2 O2 B1 O3 0.5(3) . . . . ?
B2 O2 B1 C3 -175.87(19) . . . . ?
B3 O3 B1 O2 -4.5(3) . . . . ?
B3 O3 B1 C3 171.8(2) . . . . ?
C4 C3 B1 O2 -8.6(3) . . . . ?
C8 C3 B1 O2 166.9(2) . . . . ?
C4 C3 B1 O3 174.9(2) . . . . ?
C8 C3 B1 O3 -9.6(3) . . . . ?
B3 O1 B2 O2 0.8(3) . . . . ?
B3 O1 B2 C29 129.5(2) . . . . ?
B3 O1 B2 N1 -113.2(2) . . . . ?
B1 O2 B2 O1 1.4(3) . . . . ?
B1 O2 B2 C29 -127.0(2) . . . . ?
B1 O2 B2 N1 115.6(2) . . . . ?
C30 C29 B2 O1 40.5(3) . . . . ?
C34 C29 B2 O1 -136.8(2) . . . . ?
C30 C29 B2 O2 169.71(19) . . . . ?
C34 C29 B2 O2 -7.5(3) . . . . ?
C30 C29 B2 N1 -74.8(2) . . . . ?
C34 C29 B2 N1 107.9(2) . . . . ?
C19 N1 B2 O1 12.0(3) . . . . ?
C15 N1 B2 O1 -171.42(18) . . . . ?
C19 N1 B2 O2 -108.0(2) . . . . ?
C15 N1 B2 O2 68.6(2) . . . . ?
C19 N1 B2 C29 131.6(2) . . . . ?
C15 N1 B2 C29 -51.8(3) . . . . ?
B2 O1 B3 O3 -5.0(3) . . . . ?
B2 O1 B3 C9 173.08(19) . . . . ?
B1 O3 B3 O1 6.8(3) . . . . ?
B1 O3 B3 C9 -171.3(2) . . . . ?
C14 C9 B3 O1 178.5(2) . . . . ?
C10 C9 B3 O1 -3.1(3) . . . . ?
C14 C9 B3 O3 -3.5(3) . . . . ?
C10 C9 B3 O3 175.0(2) . . . . ?

_refine_diff_density_max         0.611
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.083

####################################################################### 
# 
# 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_0531-1_auto
_database_code_depnum_ccdc_archive 'CCDC 2524883'
loop_
_audit_author_name
_audit_author_address
'Jieqiong Xu'
;AHU
China
;
_audit_update_record             
;
2026-01-22 deposited with the CCDC.	2026-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2025/1
_shelx_SHELXL_version_number     2025/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H22 B N3 O4'
_chemical_formula_weight         547.35

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.28717(11)
_cell_length_b                   9.78487(14)
_cell_length_c                   19.0201(2)
_cell_angle_alpha                95.9830(11)
_cell_angle_beta                 93.9279(12)
_cell_angle_gamma                97.9149(12)
_cell_volume                     1331.24(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9500
_cell_measurement_theta_min      2.3430
_cell_measurement_theta_max      77.9020

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_F_000             568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.728
_shelx_estimated_absorpt_T_min   0.811
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_T_min  0.45111
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16090
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.344
_diffrn_reflns_theta_max         78.174
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5428
_reflns_number_gt                4609
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2025/1 (Sheldrick, 2025)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1137P)²+0.1542P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2025/1 (Sheldrick 2025)'
_refine_ls_extinction_coef       0.0029(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5428
_refine_ls_number_parameters     382
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1692
_refine_ls_wR_factor_gt          0.1624
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
O9 O 0.22144(15) 0.26379(11) 0.02495(5) 0.0284(3) Uani 1 1 d . . . . .
H9 H 0.182754 0.320859 0.052709 0.043 Uiso 1 1 calc R U . . .
O8 O 0.51970(16) 0.35979(13) 0.08717(6) 0.0353(3) Uani 1 1 d . . . . .
H8 H 0.456629 0.406737 0.111091 0.053 Uiso 1 1 calc R U . . .
O12 O 0.97167(16) -0.03526(12) -0.15390(6) 0.0364(3) Uani 1 1 d . . . . .
O11 O 0.71130(18) -0.13258(13) -0.20897(6) 0.0408(3) Uani 1 1 d . . . . .
N37 N 0.42683(17) 0.53507(12) 0.20004(6) 0.0233(3) Uani 1 1 d . . . . .
N10 N 0.80148(18) -0.05253(12) -0.16121(6) 0.0262(3) Uani 1 1 d . . . . .
N29 N -0.01543(18) 1.57205(13) 0.89074(7) 0.0261(3) Uani 1 1 d . . . . .
C26 C 0.19487(19) 1.18299(14) 0.54469(7) 0.0208(3) Uani 1 1 d . . . . .
C19 C 0.26628(19) 0.90847(14) 0.56148(7) 0.0201(3) Uani 1 1 d . . . . .
C14 C 0.23044(19) 0.99904(14) 0.62162(7) 0.0207(3) Uani 1 1 d . . . . .
C21 C 0.22817(19) 1.09193(14) 0.48441(7) 0.0204(3) Uani 1 1 d . . . . .
C40 C 0.36862(19) 0.70514(14) 0.32200(7) 0.0203(3) Uani 1 1 d . . . . .
C35 C 0.30058(19) 0.86597(14) 0.43389(7) 0.0214(3) Uani 1 1 d . . . . .
C32 C 0.08915(19) 1.39332(14) 0.78088(7) 0.0208(3) Uani 1 1 d . . . . .
C20 C 0.26429(19) 0.95614(14) 0.49373(7) 0.0199(3) Uani 1 1 d . . . . .
C4 C 0.7006(2) 0.02755(14) -0.11090(7) 0.0219(3) Uani 1 1 d . . . . .
C27 C 0.1585(2) 1.22491(14) 0.67228(7) 0.0228(3) Uani 1 1 d . . . . .
C41 C 0.3686(2) 0.75504(14) 0.25564(7) 0.0232(3) Uani 1 1 d . . . . .
H41 H 0.348650 0.845609 0.250916 0.028 Uiso 1 1 calc R U . . .
C2 C 0.4157(2) 0.09273(14) -0.07432(7) 0.0217(3) Uani 1 1 d . . . . .
H2 H 0.286728 0.084433 -0.080379 0.026 Uiso 1 1 calc R U . . .
C38 C 0.4287(2) 0.48846(15) 0.26393(8) 0.0248(3) Uani 1 1 d . . . . .
H38 H 0.449329 0.397457 0.266911 0.030 Uiso 1 1 calc R U . . .
C31 C 0.0451(2) 1.52408(15) 0.76914(8) 0.0248(3) Uani 1 1 d . . . . .
H31 H 0.049905 1.553792 0.724336 0.030 Uiso 1 1 calc R U . . .
C36 C 0.3327(2) 0.79178(14) 0.38330(7) 0.0219(3) Uani 1 1 d . . . . .
C28 C 0.1307(2) 1.30026(15) 0.72298(8) 0.0232(3) Uani 1 1 d . . . . .
C42 C 0.3990(2) 0.66646(15) 0.19701(7) 0.0238(3) Uani 1 1 d . . . . .
H42 H 0.400048 0.700589 0.153177 0.029 Uiso 1 1 calc R U . . .
C13 C 0.19508(19) 1.13500(14) 0.61239(7) 0.0207(3) Uani 1 1 d . . . . .
C39 C 0.4016(2) 0.56886(14) 0.32577(7) 0.0229(3) Uani 1 1 d . . . . .
H39 H 0.405293 0.532534 0.369036 0.027 Uiso 1 1 calc R U . . .
C17 C 0.3010(2) 0.72763(15) 0.63714(8) 0.0267(3) Uani 1 1 d . . . . .
H17 H 0.322467 0.637712 0.642695 0.032 Uiso 1 1 calc R U . . .
C22 C 0.2222(2) 1.14054(15) 0.41622(7) 0.0233(3) Uani 1 1 d . . . . .
H22 H 0.241297 1.081691 0.376594 0.028 Uiso 1 1 calc R U . . .
C18 C 0.3011(2) 0.77223(15) 0.57152(8) 0.0233(3) Uani 1 1 d . . . . .
H18 H 0.324243 0.712608 0.532831 0.028 Uiso 1 1 calc R U . . .
C1 C 0.5126(2) 0.18522(13) -0.01848(7) 0.0214(3) Uani 1 1 d . . . . .
C25 C 0.1629(2) 1.32017(15) 0.53436(8) 0.0248(3) Uani 1 1 d . . . . .
H25 H 0.143730 1.381176 0.573129 0.030 Uiso 1 1 calc R U . . .
C23 C 0.1889(2) 1.27190(15) 0.40839(8) 0.0266(3) Uani 1 1 d . . . . .
H23 H 0.185032 1.301877 0.363562 0.032 Uiso 1 1 calc R U . . .
C30 C -0.0057(2) 1.60845(15) 0.82506(8) 0.0274(3) Uani 1 1 d . . . . .
H30 H -0.034663 1.695260 0.816647 0.033 Uiso 1 1 calc R U . . .
C6 C 0.7060(2) 0.19391(14) -0.01034(7) 0.0242(3) Uani 1 1 d . . . . .
H6 H 0.771921 0.254218 0.026727 0.029 Uiso 1 1 calc R U . . .
C5 C 0.8029(2) 0.11578(14) -0.05560(7) 0.0236(3) Uani 1 1 d . . . . .
H5 H 0.931572 0.122102 -0.049223 0.028 Uiso 1 1 calc R U . . .
C15 C 0.2337(2) 0.94897(15) 0.68945(7) 0.0245(3) Uani 1 1 d . . . . .
H15 H 0.211795 1.006758 0.729055 0.029 Uiso 1 1 calc R U . . .
C33 C 0.0871(2) 1.35699(15) 0.84976(8) 0.0250(3) Uani 1 1 d . . . . .
H33 H 0.121131 1.272817 0.860382 0.030 Uiso 1 1 calc R U . . .
C3 C 0.5090(2) 0.01323(14) -0.12079(7) 0.0231(3) Uani 1 1 d . . . . .
H3 H 0.443935 -0.048132 -0.157654 0.028 Uiso 1 1 calc R U . . .
C34 C 0.0332(2) 1.44887(16) 0.90202(8) 0.0274(3) Uani 1 1 d . . . . .
H34 H 0.030738 1.423368 0.947740 0.033 Uiso 1 1 calc R U . . .
C24 C 0.1601(2) 1.36339(15) 0.46836(8) 0.0280(3) Uani 1 1 d . . . . .
H24 H 0.139184 1.453365 0.462630 0.034 Uiso 1 1 calc R U . . .
C16 C 0.2683(2) 0.81788(16) 0.69705(8) 0.0277(3) Uani 1 1 d . . . . .
H16 H 0.270489 0.787157 0.741715 0.033 Uiso 1 1 calc R U . . .
B7 B 0.4092(2) 0.27760(16) 0.03534(8) 0.0229(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O9 B7 1.355(2) . ?
O9 H9 0.8200 . ?
O8 B7 1.3472(19) . ?
O8 H8 0.8200 . ?
O12 N10 1.2246(18) . ?
O11 N10 1.2242(17) . ?
N37 C42 1.3353(19) . ?
N37 C38 1.3417(19) . ?
N10 C4 1.4726(17) . ?
N29 C34 1.336(2) . ?
N29 C30 1.338(2) . ?
C26 C13 1.416(2) . ?
C26 C25 1.425(2) . ?
C26 C21 1.4325(18) . ?
C19 C20 1.4153(19) . ?
C19 C18 1.420(2) . ?
C19 C14 1.4336(18) . ?
C14 C13 1.416(2) . ?
C14 C15 1.427(2) . ?
C21 C20 1.416(2) . ?
C21 C22 1.427(2) . ?
C40 C39 1.395(2) . ?
C40 C41 1.4000(19) . ?
C40 C36 1.4295(18) . ?
C35 C36 1.200(2) . ?
C35 C20 1.4283(18) . ?
C32 C33 1.393(2) . ?
C32 C31 1.397(2) . ?
C32 C28 1.4304(18) . ?
C4 C3 1.382(2) . ?
C4 C5 1.3903(19) . ?
C27 C28 1.198(2) . ?
C27 C13 1.4282(18) . ?
C41 C42 1.3889(19) . ?
C41 H41 0.9300 . ?
C2 C3 1.390(2) . ?
C2 C1 1.4023(19) . ?
C2 H2 0.9300 . ?
C38 C39 1.3867(19) . ?
C38 H38 0.9300 . ?
C31 C30 1.380(2) . ?
C31 H31 0.9300 . ?
C42 H42 0.9300 . ?
C39 H39 0.9300 . ?
C17 C18 1.364(2) . ?
C17 C16 1.422(2) . ?
C17 H17 0.9300 . ?
C22 C23 1.362(2) . ?
C22 H22 0.9300 . ?
C18 H18 0.9300 . ?
C1 C6 1.397(2) . ?
C1 B7 1.592(2) . ?
C25 C24 1.366(2) . ?
C25 H25 0.9300 . ?
C23 C24 1.421(2) . ?
C23 H23 0.9300 . ?
C30 H30 0.9300 . ?
C6 C5 1.385(2) . ?
C6 H6 0.9300 . ?
C5 H5 0.9300 . ?
C15 C16 1.361(2) . ?
C15 H15 0.9300 . ?
C33 C34 1.384(2) . ?
C33 H33 0.9300 . ?
C3 H3 0.9300 . ?
C34 H34 0.9300 . ?
C24 H24 0.9300 . ?
C16 H16 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
B7 O9 H9 109.5 . . ?
B7 O8 H8 109.5 . . ?
C42 N37 C38 117.34(12) . . ?
O11 N10 O12 122.88(12) . . ?
O11 N10 C4 118.45(13) . . ?
O12 N10 C4 118.67(12) . . ?
C34 N29 C30 117.06(12) . . ?
C13 C26 C25 121.98(12) . . ?
C13 C26 C21 119.53(13) . . ?
C25 C26 C21 118.49(13) . . ?
C20 C19 C18 121.70(12) . . ?
C20 C19 C14 119.42(13) . . ?
C18 C19 C14 118.88(13) . . ?
C13 C14 C15 122.01(12) . . ?
C13 C14 C19 119.51(13) . . ?
C15 C14 C19 118.48(13) . . ?
C20 C21 C22 121.73(12) . . ?
C20 C21 C26 119.43(13) . . ?
C22 C21 C26 118.84(13) . . ?
C39 C40 C41 117.96(12) . . ?
C39 C40 C36 121.70(12) . . ?
C41 C40 C36 120.33(13) . . ?
C36 C35 C20 179.05(14) . . ?
C33 C32 C31 117.86(13) . . ?
C33 C32 C28 121.98(14) . . ?
C31 C32 C28 120.14(13) . . ?
C19 C20 C21 121.10(12) . . ?
C19 C20 C35 119.38(13) . . ?
C21 C20 C35 119.52(12) . . ?
C3 C4 C5 122.65(13) . . ?
C3 C4 N10 118.93(12) . . ?
C5 C4 N10 118.42(13) . . ?
C28 C27 C13 178.94(16) . . ?
C42 C41 C40 118.62(13) . . ?
C42 C41 H41 120.7 . . ?
C40 C41 H41 120.7 . . ?
C3 C2 C1 121.17(14) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
N37 C38 C39 123.45(13) . . ?
N37 C38 H38 118.3 . . ?
C39 C38 H38 118.3 . . ?
C30 C31 C32 118.97(14) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
C35 C36 C40 178.68(16) . . ?
C27 C28 C32 176.54(17) . . ?
N37 C42 C41 123.69(13) . . ?
N37 C42 H42 118.2 . . ?
C41 C42 H42 118.2 . . ?
C14 C13 C26 121.00(12) . . ?
C14 C13 C27 119.46(13) . . ?
C26 C13 C27 119.54(13) . . ?
C38 C39 C40 118.91(13) . . ?
C38 C39 H39 120.5 . . ?
C40 C39 H39 120.5 . . ?
C18 C17 C16 120.36(14) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C23 C22 C21 120.89(13) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C17 C18 C19 120.90(13) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C6 C1 C2 117.96(12) . . ?
C6 C1 B7 119.88(12) . . ?
C2 C1 B7 122.16(13) . . ?
C24 C25 C26 120.95(13) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C22 C23 C24 120.32(14) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
N29 C30 C31 123.52(14) . . ?
N29 C30 H30 118.2 . . ?
C31 C30 H30 118.2 . . ?
C5 C6 C1 122.24(13) . . ?
C5 C6 H6 118.9 . . ?
C1 C6 H6 118.9 . . ?
C6 C5 C4 117.54(14) . . ?
C6 C5 H5 121.2 . . ?
C4 C5 H5 121.2 . . ?
C16 C15 C14 120.97(13) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C34 C33 C32 118.56(14) . . ?
C34 C33 H33 120.7 . . ?
C32 C33 H33 120.7 . . ?
C4 C3 C2 118.42(13) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
N29 C34 C33 123.93(14) . . ?
N29 C34 H34 118.0 . . ?
C33 C34 H34 118.0 . . ?
C25 C24 C23 120.47(14) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C15 C16 C17 120.40(13) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
O8 B7 O9 127.27(13) . . ?
O8 B7 C1 115.65(13) . . ?
O9 B7 C1 117.07(12) . . ?

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
C20 C19 C14 C13 -0.5(2) . . . . ?
C18 C19 C14 C13 -179.85(12) . . . . ?
C20 C19 C14 C15 -179.82(12) . . . . ?
C18 C19 C14 C15 0.8(2) . . . . ?
C13 C26 C21 C20 -1.2(2) . . . . ?
C25 C26 C21 C20 178.62(12) . . . . ?
C13 C26 C21 C22 178.22(12) . . . . ?
C25 C26 C21 C22 -2.0(2) . . . . ?
C18 C19 C20 C21 179.57(12) . . . . ?
C14 C19 C20 C21 0.2(2) . . . . ?
C18 C19 C20 C35 -0.8(2) . . . . ?
C14 C19 C20 C35 179.81(12) . . . . ?
C22 C21 C20 C19 -178.78(12) . . . . ?
C26 C21 C20 C19 0.6(2) . . . . ?
C22 C21 C20 C35 1.6(2) . . . . ?
C26 C21 C20 C35 -178.97(12) . . . . ?
O11 N10 C4 C3 -2.2(2) . . . . ?
O12 N10 C4 C3 177.09(13) . . . . ?
O11 N10 C4 C5 178.37(13) . . . . ?
O12 N10 C4 C5 -2.3(2) . . . . ?
C39 C40 C41 C42 0.8(2) . . . . ?
C36 C40 C41 C42 -178.25(13) . . . . ?
C42 N37 C38 C39 0.7(2) . . . . ?
C33 C32 C31 C30 -2.7(2) . . . . ?
C28 C32 C31 C30 176.01(13) . . . . ?
C38 N37 C42 C41 -1.4(2) . . . . ?
C40 C41 C42 N37 0.6(2) . . . . ?
C15 C14 C13 C26 179.21(13) . . . . ?
C19 C14 C13 C26 -0.1(2) . . . . ?
C15 C14 C13 C27 -1.0(2) . . . . ?
C19 C14 C13 C27 179.70(12) . . . . ?
C25 C26 C13 C14 -178.86(12) . . . . ?
C21 C26 C13 C14 0.9(2) . . . . ?
C25 C26 C13 C27 1.3(2) . . . . ?
C21 C26 C13 C27 -178.86(12) . . . . ?
N37 C38 C39 C40 0.7(2) . . . . ?
C41 C40 C39 C38 -1.4(2) . . . . ?
C36 C40 C39 C38 177.64(13) . . . . ?
C20 C21 C22 C23 -179.40(13) . . . . ?
C26 C21 C22 C23 1.2(2) . . . . ?
C16 C17 C18 C19 -0.8(2) . . . . ?
C20 C19 C18 C17 -179.47(13) . . . . ?
C14 C19 C18 C17 -0.1(2) . . . . ?
C3 C2 C1 C6 -0.8(2) . . . . ?
C3 C2 C1 B7 179.88(12) . . . . ?
C13 C26 C25 C24 -178.83(14) . . . . ?
C21 C26 C25 C24 1.4(2) . . . . ?
C21 C22 C23 C24 0.2(2) . . . . ?
C34 N29 C30 C31 2.3(2) . . . . ?
C32 C31 C30 N29 0.0(2) . . . . ?
C2 C1 C6 C5 0.6(2) . . . . ?
B7 C1 C6 C5 179.92(13) . . . . ?
C1 C6 C5 C4 0.6(2) . . . . ?
C3 C4 C5 C6 -1.6(2) . . . . ?
N10 C4 C5 C6 177.73(12) . . . . ?
C13 C14 C15 C16 -179.90(13) . . . . ?
C19 C14 C15 C16 -0.6(2) . . . . ?
C31 C32 C33 C34 3.0(2) . . . . ?
C28 C32 C33 C34 -175.63(13) . . . . ?
C5 C4 C3 C2 1.4(2) . . . . ?
N10 C4 C3 C2 -177.93(12) . . . . ?
C1 C2 C3 C4 -0.2(2) . . . . ?
C30 N29 C34 C33 -1.9(2) . . . . ?
C32 C33 C34 N29 -0.8(2) . . . . ?
C26 C25 C24 C23 0.1(2) . . . . ?
C22 C23 C24 C25 -0.9(2) . . . . ?
C14 C15 C16 C17 -0.4(2) . . . . ?
C18 C17 C16 C15 1.1(2) . . . . ?
C6 C1 B7 O8 -0.5(2) . . . . ?
C2 C1 B7 O8 178.79(13) . . . . ?
C6 C1 B7 O9 -179.55(13) . . . . ?
C2 C1 B7 O9 -0.2(2) . . . . ?

_refine_diff_density_max         0.436
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_0607-7_auto
_database_code_depnum_ccdc_archive 'CCDC 2524871'
loop_
_audit_author_name
_audit_author_address
'Jieqiong Xu'
;AHU
China
;
_audit_update_record             
;
2026-01-22 deposited with the CCDC.	2026-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2025/1
_shelx_SHELXL_version_number     2025/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C149 H140 B6 Cl2 N12 O19'
_chemical_formula_weight         2538.48

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   10.8640(2)
_cell_length_b                   18.0411(5)
_cell_length_c                   36.2165(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.724(2)
_cell_angle_gamma                90
_cell_volume                     7063.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    15229
_cell_measurement_theta_min      2.4370
_cell_measurement_theta_max      76.6710

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_F_000             2668
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.965
_shelx_estimated_absorpt_T_min   0.761
_shelx_estimated_absorpt_T_max   0.910
_exptl_absorpt_correction_T_min  0.52399
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52554
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_av_R_equivalents  0.0985
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         2.452
_diffrn_reflns_theta_max         78.035
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             14492
_reflns_number_gt                10450
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2025/1 (Sheldrick, 2025)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1772P)²+7.2280P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14492
_refine_ls_number_parameters     945
_refine_ls_number_restraints     337
_refine_ls_R_factor_all          0.1272
_refine_ls_R_factor_gt           0.1010
_refine_ls_wR_factor_ref         0.3096
_refine_ls_wR_factor_gt          0.2889
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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
O32 O 0.92277(19) 0.37600(13) 0.21104(6) 0.0318(5) Uani 1 1 d . . . . .
O36 O 1.01619(19) 0.26724(12) 0.24138(6) 0.0295(5) Uani 1 1 d . . . . .
O34 O 1.14086(19) 0.37345(13) 0.22795(6) 0.0313(5) Uani 1 1 d . . . . .
O45 O 0.5768(2) 0.04771(14) 0.13909(7) 0.0381(5) Uani 1 1 d . . . . .
O44 O 0.4325(2) 0.12738(16) 0.14614(7) 0.0423(6) Uani 1 1 d . . . . .
O69 O 1.6526(2) 0.12454(15) 0.26366(8) 0.0448(6) Uani 1 1 d . . . . .
O68 O 1.5364(2) 0.04786(14) 0.23008(7) 0.0432(6) Uani 1 1 d . . . . .
N43 N 0.5426(2) 0.10816(16) 0.14923(7) 0.0331(6) Uani 1 1 d . . . . .
N46 N 1.1289(2) 0.33911(15) 0.29393(7) 0.0299(6) Uani 1 1 d . . . . .
N25 N 0.8378(2) 0.32475(16) 0.26695(8) 0.0322(6) Uani 1 1 d . . . . .
N67 N 1.5518(3) 0.10697(16) 0.24721(8) 0.0351(6) Uani 1 1 d . . . . .
N17 N 0.5406(3) 0.5654(2) 0.68751(9) 0.0438(7) Uani 1 1 d . . . . .
O78 O 0.9810(4) 0.71780(19) 0.12309(10) 0.0709(10) Uani 1 1 d . . . . .
C49 C 1.1012(3) 0.3884(2) 0.36578(9) 0.0323(7) Uani 1 1 d . . . . .
C40 C 0.6345(3) 0.15970(19) 0.16622(8) 0.0307(7) Uani 1 1 d . . . . .
C61 C 1.2476(3) 0.25257(19) 0.24988(8) 0.0307(6) Uani 1 1 d . . . . .
C37 C 0.8081(3) 0.25289(19) 0.20429(8) 0.0308(7) Uani 1 1 d . . . . .
C51 C 1.1431(3) 0.41052(18) 0.30302(9) 0.0303(6) Uani 1 1 d . . . . .
H51 H 1.163080 0.444399 0.284436 0.036 Uiso 1 1 calc R U . . .
C70 C 1.0515(3) 0.47872(19) 0.18791(9) 0.0319(7) Uani 1 1 d . . . . .
N76 N 1.0770(4) 0.6856(2) 0.13429(11) 0.0604(10) Uani 1 1 d . . . . .
C54 C 1.0299(3) 0.4693(2) 0.46614(9) 0.0329(7) Uani 1 1 d . . . . .
C50 C 1.1304(3) 0.43755(19) 0.33809(9) 0.0316(7) Uani 1 1 d . . . . .
H50 H 1.141263 0.488853 0.343345 0.038 Uiso 1 1 calc R U . . .
C66 C 1.3681(3) 0.2761(2) 0.26060(10) 0.0350(7) Uani 1 1 d . . . . .
H66 H 1.381921 0.326022 0.268233 0.042 Uiso 1 1 calc R U . . .
C60 C 1.0317(3) 0.5468(2) 0.47092(9) 0.0326(7) Uani 1 1 d . . . . .
C64 C 1.4476(3) 0.15703(18) 0.24810(9) 0.0316(7) Uani 1 1 d . . . . .
C52 C 1.0809(3) 0.4147(2) 0.40198(9) 0.0351(7) Uani 1 1 d . . . . .
C41 C 0.7546(3) 0.1349(2) 0.17438(10) 0.0360(7) Uani 1 1 d . . . . .
H41 H 0.778473 0.086849 0.167054 0.043 Uiso 1 1 calc R U . . .
C55 C 0.9986(3) 0.4217(2) 0.49484(9) 0.0333(7) Uani 1 1 d . . . . .
O77 O 1.1789(4) 0.7120(2) 0.13193(15) 0.0975(15) Uani 1 1 d . . . . .
C43 C 0.8265(3) 0.3941(2) 0.27935(10) 0.0360(7) Uani 1 1 d . . . . .
H43 H 0.842552 0.434488 0.263682 0.043 Uiso 1 1 calc R U . . .
C17 C 0.6478(3) 0.4462(2) 0.51341(9) 0.0401(8) Uani 1 1 d . . . . .
C65 C 1.4679(3) 0.2288(2) 0.26043(10) 0.0364(7) Uani 1 1 d . . . . .
H65 H 1.549075 0.245338 0.268650 0.044 Uiso 1 1 calc R U . . .
C75 C 0.9463(3) 0.5155(2) 0.17142(10) 0.0390(8) Uani 1 1 d . . . . .
H75 H 0.867177 0.493724 0.172707 0.047 Uiso 1 1 calc R U . . .
C53 C 1.0596(3) 0.4383(2) 0.43154(9) 0.0345(7) Uani 1 1 d . . . . .
C20 C 0.5831(3) 0.5139(2) 0.61682(9) 0.0372(8) Uani 1 1 d . . . . .
C39 C 0.5994(3) 0.2303(2) 0.17499(10) 0.0376(7) Uani 1 1 d . . . . .
H39 H 0.517217 0.246999 0.168343 0.045 Uiso 1 1 calc R U . . .
C26 C 0.6724(3) 0.5017(2) 0.48721(10) 0.0412(8) Uani 1 1 d . . . . .
C42 C 0.8396(3) 0.1821(2) 0.19359(10) 0.0354(7) Uani 1 1 d . . . . .
H42 H 0.922015 0.165310 0.199597 0.042 Uiso 1 1 calc R U . . .
C47 C 1.1040(3) 0.29107(19) 0.32099(9) 0.0363(7) Uani 1 1 d . . . . .
H47 H 1.096001 0.239844 0.315176 0.044 Uiso 1 1 calc R U . . .
C14 C 0.6458(3) 0.3708(2) 0.50420(10) 0.0433(9) Uani 1 1 d . . . . .
C28 C 0.7668(3) 0.3500(2) 0.33727(10) 0.0423(9) Uani 1 1 d . . . . .
C7 C 0.6976(3) 0.4784(3) 0.45084(10) 0.0434(9) Uani 1 1 d . . . . .
C59 C 0.9367(3) 0.4036(2) 0.55776(9) 0.0371(7) Uani 1 1 d . . . . .
H59 H 0.915838 0.423325 0.580641 0.045 Uiso 1 1 calc R U . . .
C74 C 0.9544(4) 0.5820(2) 0.15350(11) 0.0436(8) Uani 1 1 d . . . . .
H74 H 0.882308 0.606030 0.142302 0.052 Uiso 1 1 calc R U . . .
C56 C 0.9967(3) 0.3433(2) 0.49100(10) 0.0405(8) Uani 1 1 d . . . . .
H56 H 1.016882 0.321832 0.468435 0.049 Uiso 1 1 calc R U . . .
C9 C 0.6701(3) 0.3480(3) 0.46798(10) 0.0447(9) Uani 1 1 d . . . . .
C38 C 0.6861(3) 0.2765(2) 0.19369(10) 0.0376(7) Uani 1 1 d . . . . .
H38 H 0.662769 0.325502 0.199547 0.045 Uiso 1 1 calc R U . . .
C71 C 1.1660(3) 0.5118(2) 0.18515(10) 0.0410(8) Uani 1 1 d . . . . .
H71 H 1.238814 0.487639 0.195728 0.049 Uiso 1 1 calc R U . . .
C36 C 0.8088(3) 0.2675(2) 0.28848(10) 0.0400(8) Uani 1 1 d . . . . .
H36 H 0.813740 0.218352 0.279276 0.048 Uiso 1 1 calc R U . . .
C62 C 1.2320(3) 0.1793(2) 0.23799(10) 0.0383(7) Uani 1 1 d . . . . .
H62 H 1.150709 0.161841 0.230724 0.046 Uiso 1 1 calc R U . . .
C48 C 1.0901(3) 0.3138(2) 0.35644(9) 0.0392(8) Uani 1 1 d . . . . .
H48 H 1.072700 0.278464 0.374676 0.047 Uiso 1 1 calc R U . . .
C16 C 0.6058(3) 0.4886(2) 0.58059(10) 0.0424(8) Uani 1 1 d . . . . .
C29 C 0.7921(3) 0.4084(2) 0.31436(10) 0.0421(8) Uani 1 1 d . . . . .
H29 H 0.785887 0.458068 0.322694 0.051 Uiso 1 1 calc R U . . .
C63 C 1.3306(3) 0.1310(2) 0.23637(11) 0.0399(8) Uani 1 1 d . . . . .
H63 H 1.318184 0.081777 0.227497 0.048 Uiso 1 1 calc R U . . .
C73 C 1.0699(4) 0.6134(2) 0.15208(10) 0.0429(8) Uani 1 1 d . . . . .
C15 C 0.6250(3) 0.4689(2) 0.54995(10) 0.0422(8) Uani 1 1 d . . . . .
C8 C 0.6971(3) 0.4028(3) 0.44170(10) 0.0461(10) Uani 1 1 d . . . . .
C58 C 0.9362(3) 0.3298(2) 0.55275(10) 0.0424(8) Uani 1 1 d . . . . .
H58 H 0.915133 0.298205 0.572150 0.051 Uiso 1 1 calc R U . . .
C18 C 0.5526(3) 0.6117(2) 0.65939(10) 0.0427(8) Uani 1 1 d . . . . .
H18 H 0.546188 0.663321 0.664005 0.051 Uiso 1 1 calc R U . . .
C27 C 0.7723(3) 0.2783(2) 0.32339(10) 0.0454(9) Uani 1 1 d . . . . .
H27 H 0.751054 0.237178 0.337872 0.054 Uiso 1 1 calc R U . . .
C19 C 0.5736(3) 0.5897(2) 0.62389(10) 0.0407(8) Uani 1 1 d . . . . .
H19 H 0.581422 0.625216 0.604895 0.049 Uiso 1 1 calc R U . . .
C57 C 0.9666(4) 0.2984(2) 0.51889(11) 0.0451(8) Uani 1 1 d . . . . .
H57 H 0.965897 0.246101 0.515711 0.054 Uiso 1 1 calc R U . . .
C21 C 0.5711(4) 0.4646(2) 0.64571(11) 0.0468(9) Uani 1 1 d . . . . .
H21 H 0.576500 0.412669 0.641990 0.056 Uiso 1 1 calc R U . . .
C22 C 0.5509(4) 0.4933(2) 0.68015(11) 0.0483(9) Uani 1 1 d . . . . .
H22 H 0.543897 0.459239 0.699843 0.058 Uiso 1 1 calc R U . . .
C34 C 0.7231(3) 0.5340(3) 0.42468(11) 0.0543(11) Uani 1 1 d . . . . .
H34 H 0.741199 0.519859 0.400543 0.065 Uiso 1 1 calc R U . . .
C30 C 0.6710(3) 0.5779(3) 0.49541(11) 0.0478(9) Uani 1 1 d . . . . .
H30 H 0.653212 0.593800 0.519318 0.057 Uiso 1 1 calc R U . . .
C72 C 1.1760(4) 0.5790(2) 0.16735(12) 0.0493(9) Uani 1 1 d . . . . .
H72 H 1.254665 0.601080 0.165714 0.059 Uiso 1 1 calc R U . . .
C23 C 0.7225(3) 0.3804(3) 0.40559(11) 0.0521(11) Uani 1 1 d . . . . .
B35 B 1.1287(3) 0.3063(2) 0.24972(10) 0.0303(7) Uani 1 1 d . . . . .
C24 C 0.7415(3) 0.3639(3) 0.37450(11) 0.0504(10) Uani 1 1 d . . . . .
C13 C 0.6198(4) 0.3153(3) 0.53017(12) 0.0515(10) Uani 1 1 d . . . . .
H13 H 0.603546 0.329246 0.554501 0.062 Uiso 1 1 calc R U . . .
B31 B 0.9050(3) 0.3048(2) 0.22844(10) 0.0307(7) Uani 1 1 d . . . . .
B33 B 1.0378(3) 0.4046(2) 0.21004(10) 0.0304(7) Uani 1 1 d . . . . .
C10 C 0.6677(4) 0.2710(3) 0.45909(13) 0.0611(12) Uani 1 1 d . . . . .
H10 H 0.683864 0.255195 0.435029 0.073 Uiso 1 1 calc R U . . .
C33 C 0.7219(4) 0.6060(3) 0.43377(13) 0.0595(12) Uani 1 1 d . . . . .
H33 H 0.739272 0.642230 0.415956 0.071 Uiso 1 1 calc R U . . .
C32 C 0.6950(4) 0.6291(3) 0.46949(13) 0.0557(11) Uani 1 1 d . . . . .
H32 H 0.693715 0.680388 0.475349 0.067 Uiso 1 1 calc R U . . .
C12 C 0.6179(5) 0.2426(3) 0.52062(15) 0.0679(13) Uani 1 1 d . . . . .
H12 H 0.599986 0.206213 0.538287 0.081 Uiso 1 1 calc R U . . .
C11 C 0.6423(5) 0.2205(3) 0.48490(16) 0.0703(14) Uani 1 1 d . . . . .
H11 H 0.640855 0.169284 0.478734 0.084 Uiso 1 1 calc R U . . .
C1 C 0.9591(10) 0.0244(7) 0.2750(2) 0.0878(13) Uani 0.662(6) 1 d D U P A 1
H1A H 0.880317 0.039786 0.261706 0.132 Uiso 0.662(6) 1 calc R U P A 1
H1B H 0.991337 -0.018701 0.262650 0.132 Uiso 0.662(6) 1 calc R U P A 1
H1C H 1.018651 0.065266 0.275153 0.132 Uiso 0.662(6) 1 calc R U P A 1
C2 C 0.9389(11) 0.0040(6) 0.3151(2) 0.0876(11) Uani 0.662(6) 1 d D U P A 1
H2A H 0.865557 -0.028646 0.314915 0.105 Uiso 0.662(6) 1 calc R U P A 1
H2B H 1.011512 -0.024124 0.326313 0.105 Uiso 0.662(6) 1 calc R U P A 1
C3 C 0.9199(16) 0.0715(8) 0.3388(3) 0.0878(11) Uani 0.662(6) 1 d D U P A 1
H3A H 0.990242 0.105908 0.337218 0.105 Uiso 0.662(6) 1 calc R U P A 1
H3B H 0.843793 0.097416 0.328512 0.105 Uiso 0.662(6) 1 calc R U P A 1
C4 C 0.9093(10) 0.0540(6) 0.3793(2) 0.0882(11) Uani 0.662(6) 1 d D U P A 1
H4A H 0.980242 0.022801 0.388882 0.106 Uiso 0.662(6) 1 calc R U P A 1
H4B H 0.832663 0.025221 0.381278 0.106 Uiso 0.662(6) 1 calc R U P A 1
C5 C 0.9066(12) 0.1247(7) 0.4035(3) 0.0887(11) Uani 0.662(6) 1 d D U P A 1
H5A H 0.985919 0.151758 0.403626 0.106 Uiso 0.662(6) 1 calc R U P A 1
H5B H 0.839131 0.157992 0.393307 0.106 Uiso 0.662(6) 1 calc R U P A 1
C6 C 0.8855(10) 0.1017(6) 0.4434(2) 0.0908(12) Uani 0.662(6) 1 d D U P A 1
H6A H 0.814986 0.067666 0.442700 0.136 Uiso 0.662(6) 1 calc R U P A 1
H6B H 0.868354 0.145830 0.457814 0.136 Uiso 0.662(6) 1 calc R U P A 1
H6C H 0.959747 0.076924 0.455053 0.136 Uiso 0.662(6) 1 calc R U P A 1
C25 C 0.9160(19) -0.0065(13) 0.2778(5) 0.0877(13) Uani 0.338(6) 1 d D U P A 2
H25A H 0.882519 0.027018 0.258033 0.132 Uiso 0.338(6) 1 calc R U P A 2
H25B H 0.848660 -0.035761 0.286557 0.132 Uiso 0.338(6) 1 calc R U P A 2
H25C H 0.976703 -0.039768 0.268297 0.132 Uiso 0.338(6) 1 calc R U P A 2
C2A C 0.9780(17) 0.0384(13) 0.3097(5) 0.0878(11) Uani 0.338(6) 1 d D U P A 2
H2AA H 1.046931 0.007999 0.321502 0.105 Uiso 0.338(6) 1 calc R U P A 2
H2AB H 1.015782 0.082152 0.298782 0.105 Uiso 0.338(6) 1 calc R U P A 2
C3A C 0.909(3) 0.0653(18) 0.3391(6) 0.0879(11) Uani 0.338(6) 1 d D U P A 2
H3AA H 0.870713 0.021390 0.349836 0.105 Uiso 0.338(6) 1 calc R U P A 2
H3AB H 0.840050 0.095618 0.327209 0.105 Uiso 0.338(6) 1 calc R U P A 2
C4A C 0.9671(17) 0.1090(12) 0.3706(4) 0.0883(11) Uani 0.338(6) 1 d D U P A 2
H4AA H 0.988839 0.158573 0.361563 0.106 Uiso 0.338(6) 1 calc R U P A 2
H4AB H 1.044726 0.084229 0.380583 0.106 Uiso 0.338(6) 1 calc R U P A 2
C5A C 0.880(2) 0.1186(17) 0.4031(5) 0.0887(11) Uani 0.338(6) 1 d D U P A 2
H5AA H 0.803164 0.144836 0.394137 0.106 Uiso 0.338(6) 1 calc R U P A 2
H5AB H 0.858806 0.069732 0.413148 0.106 Uiso 0.338(6) 1 calc R U P A 2
C6A C 0.9566(18) 0.1644(12) 0.4329(5) 0.0899(13) Uani 0.338(6) 1 d D U P A 2
H6AA H 0.911851 0.168014 0.454987 0.135 Uiso 0.338(6) 1 calc R U P A 2
H6AB H 0.969993 0.214186 0.423224 0.135 Uiso 0.338(6) 1 calc R U P A 2
H6AC H 1.036611 0.140239 0.439369 0.135 Uiso 0.338(6) 1 calc R U P A 2
O1 O 1.314(3) 0.1133(12) 0.4549(8) 0.249(9) Uani 0.5 1 d D U P B -1
C1E C 1.284(2) 0.2449(13) 0.4506(5) 0.160(8) Uani 0.5 1 d D U P B -1
H1EA H 1.252287 0.243460 0.424287 0.239 Uiso 0.5 1 calc R U P B -1
H1EB H 1.374077 0.251324 0.452746 0.239 Uiso 0.5 1 calc R U P B -1
H1EC H 1.246199 0.286376 0.462735 0.239 Uiso 0.5 1 calc R U P B -1
C1F C 1.253(3) 0.1747(15) 0.4686(8) 0.224(11) Uani 0.5 1 d D U P B -1
H1FA H 1.276720 0.178831 0.495620 0.269 Uiso 0.5 1 calc R U P B -1
H1FB H 1.162935 0.166698 0.464626 0.269 Uiso 0.5 1 calc R U P B -1
C1G C 1.370(3) 0.0431(18) 0.4535(12) 0.262(14) Uani 0.5 1 d D U P B -1
H1GB H 1.420709 0.031872 0.477028 0.315 Uiso 0.5 1 calc R U P B -1
H1GA H 1.422360 0.040268 0.432764 0.315 Uiso 0.5 1 calc R U P B -1
C1H C 1.262(4) -0.0091(19) 0.4475(13) 0.30(2) Uani 0.5 1 d D U P B -1
H1HA H 1.270558 -0.055487 0.461532 0.455 Uiso 0.5 1 d R U P B -1
H1HB H 1.266938 -0.019327 0.421082 0.455 Uiso 0.5 1 d R U P B -1
H1HC H 1.181868 0.013643 0.450762 0.455 Uiso 0.5 1 d R U P B -1
Cl2 Cl 1.1815(5) 0.8370(3) 0.37791(15) 0.1309(15) Uani 0.5 1 d D U P C -1
Cl3 Cl 1.4133(18) 0.7624(13) 0.3702(7) 0.387(10) Uani 0.5 1 d D U P C -1
C1A C 1.272(3) 0.7571(18) 0.3905(14) 0.35(2) Uani 0.5 1 d D U P C -1
H1AA H 1.288033 0.754299 0.417856 0.424 Uiso 0.5 1 calc R U P C -1
H1AB H 1.225771 0.711978 0.381740 0.424 Uiso 0.5 1 calc R U P C -1
C1B C 0.8259(12) 0.8443(10) 0.4210(4) 0.214(7) Uani 1 1 d D U . D -2
H1BA H 0.868309 0.879628 0.438454 0.321 Uiso 1 1 calc R U . D -2
H1BB H 0.867697 0.842791 0.398238 0.321 Uiso 1 1 calc R U . D -2
H1BC H 0.827667 0.794916 0.432269 0.321 Uiso 1 1 calc R U . D -2
C1C C 0.6914(11) 0.8688(8) 0.4116(4) 0.212(6) Uani 1 1 d D U . D -2
H1CA H 0.658133 0.887376 0.434315 0.254 Uiso 1 1 calc R U . D -2
H1CB H 0.688259 0.909823 0.393379 0.254 Uiso 1 1 calc R U . D -2
C1D C 0.6114(9) 0.8051(7) 0.3956(3) 0.159(4) Uani 1 1 d D U . D -2
H1DA H 0.612055 0.764891 0.414227 0.191 Uiso 1 1 calc R U . D -2
H1DB H 0.647084 0.785058 0.373523 0.191 Uiso 1 1 calc R U . D -2
C1I C 0.4761(9) 0.8294(6) 0.3843(3) 0.138(3) Uani 1 1 d D U . D -2
H1IA H 0.435348 0.842214 0.406751 0.166 Uiso 1 1 calc R U . D -2
H1IB H 0.474865 0.873761 0.368213 0.166 Uiso 1 1 calc R U . D -2
C1J C 0.4059(4) 0.7651(3) 0.36334(12) 0.0506(10) Uani 1 1 d D U . D -2
H1JA H 0.412210 0.720092 0.379079 0.061 Uiso 1 1 calc R U . D -2
H1JB H 0.445205 0.754090 0.340431 0.061 Uiso 1 1 calc R U . D -2
C1K C 0.2629(6) 0.7848(6) 0.3526(2) 0.115(3) Uani 1 1 d D U . D -2
H1KA H 0.211907 0.756177 0.368374 0.173 Uiso 1 1 calc R U . D -2
H1KB H 0.239575 0.772327 0.326545 0.173 Uiso 1 1 calc R U . D -2
H1KC H 0.249795 0.837844 0.356483 0.173 Uiso 1 1 calc R U . D -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
O32 B33 1.355(4) . ?
O32 B31 1.452(4) . ?
O36 B35 1.417(4) . ?
O36 B31 1.423(4) . ?
O34 B33 1.358(4) . ?
O34 B35 1.458(4) . ?
O45 N43 1.221(4) . ?
O44 N43 1.239(4) . ?
O69 N67 1.235(4) . ?
O68 N67 1.237(4) . ?
N43 C40 1.455(4) . ?
N46 C51 1.335(4) . ?
N46 C47 1.355(4) . ?
N46 B35 1.707(4) . ?
N25 C43 1.339(4) . ?
N25 C36 1.351(5) . ?
N25 B31 1.677(4) . ?
N67 C64 1.451(4) . ?
N17 C18 1.334(5) . ?
N17 C22 1.334(6) . ?
O78 N76 1.228(5) . ?
C49 C48 1.391(5) . ?
C49 C50 1.398(5) . ?
C49 C52 1.432(4) . ?
C40 C39 1.376(5) . ?
C40 C41 1.384(5) . ?
C61 C66 1.394(5) . ?
C61 C62 1.395(5) . ?
C61 B35 1.615(5) . ?
C37 C42 1.387(5) . ?
C37 C38 1.408(5) . ?
C37 B31 1.603(5) . ?
C51 C50 1.380(4) . ?
C51 H51 0.9500 . ?
C70 C71 1.392(5) . ?
C70 C75 1.403(5) . ?
C70 B33 1.574(5) . ?
N76 O77 1.216(5) . ?
N76 C73 1.459(5) . ?
C54 C60 1.408(5) . ?
C54 C55 1.416(5) . ?
C54 C53 1.438(4) . ?
C50 H50 0.9500 . ?
C66 C65 1.380(5) . ?
C66 H66 0.9500 . ?
C60 C55 1.432(4) 3_766 ?
C60 C59 1.439(5) 3_766 ?
C64 C65 1.380(5) . ?
C64 C63 1.381(5) . ?
C52 C53 1.196(5) . ?
C41 C42 1.390(5) . ?
C41 H41 0.9500 . ?
C55 C56 1.421(5) . ?
C43 C29 1.381(5) . ?
C43 H43 0.9500 . ?
C17 C14 1.400(6) . ?
C17 C26 1.424(6) . ?
C17 C15 1.431(5) . ?
C65 H65 0.9500 . ?
C75 C74 1.372(5) . ?
C75 H75 0.9500 . ?
C20 C21 1.389(5) . ?
C20 C19 1.397(6) . ?
C20 C16 1.434(5) . ?
C39 C38 1.383(5) . ?
C39 H39 0.9500 . ?
C26 C30 1.406(6) . ?
C26 C7 1.435(5) . ?
C42 H42 0.9500 . ?
C47 C48 1.370(5) . ?
C47 H47 0.9500 . ?
C14 C13 1.422(6) . ?
C14 C9 1.424(5) . ?
C28 C29 1.386(6) . ?
C28 C27 1.392(6) . ?
C28 C24 1.425(5) . ?
C7 C8 1.403(6) . ?
C7 C34 1.426(6) . ?
C59 C58 1.343(6) . ?
C59 H59 0.9500 . ?
C74 C73 1.381(5) . ?
C74 H74 0.9500 . ?
C56 C57 1.361(6) . ?
C56 H56 0.9500 . ?
C9 C8 1.423(6) . ?
C9 C10 1.425(7) . ?
C38 H38 0.9500 . ?
C71 C72 1.383(5) . ?
C71 H71 0.9500 . ?
C36 C27 1.376(5) . ?
C36 H36 0.9500 . ?
C62 C63 1.387(5) . ?
C62 H62 0.9500 . ?
C48 H48 0.9500 . ?
C16 C15 1.202(5) . ?
C29 H29 0.9500 . ?
C63 H63 0.9500 . ?
C73 C72 1.375(6) . ?
C8 C23 1.422(5) . ?
C58 C57 1.420(5) . ?
C58 H58 0.9500 . ?
C18 C19 1.386(5) . ?
C18 H18 0.9500 . ?
C27 H27 0.9500 . ?
C19 H19 0.9500 . ?
C57 H57 0.9500 . ?
C21 C22 1.388(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C34 C33 1.341(7) . ?
C34 H34 0.9500 . ?
C30 C32 1.360(6) . ?
C30 H30 0.9500 . ?
C72 H72 0.9500 . ?
C23 C24 1.202(5) . ?
C13 C12 1.356(7) . ?
C13 H13 0.9500 . ?
C10 C11 1.354(8) . ?
C10 H10 0.9500 . ?
C33 C32 1.416(7) . ?
C33 H33 0.9500 . ?
C32 H32 0.9500 . ?
C12 C11 1.404(7) . ?
C12 H12 0.9500 . ?
C11 H11 0.9500 . ?
C1 C2 1.535(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.517(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.514(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.551(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.541(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C25 C2A 1.511(16) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C2A C3A 1.448(17) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.476(18) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4A C5A 1.589(17) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C5A C6A 1.533(17) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
O1 C1F 1.401(15) . ?
O1 C1G 1.409(15) . ?
C1E C1F 1.477(15) . ?
C1E H1EA 0.9800 . ?
C1E H1EB 0.9800 . ?
C1E H1EC 0.9800 . ?
C1F H1FA 0.9900 . ?
C1F H1FB 0.9900 . ?
C1G C1H 1.500(16) . ?
C1G H1GB 0.9900 . ?
C1G H1GA 0.9900 . ?
C1H H1HA 0.9799 . ?
C1H H1HB 0.9802 . ?
C1H H1HC 0.9801 . ?
Cl2 C1A 1.775(9) . ?
Cl3 C1A 1.774(9) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1B C1C 1.532(11) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C1C C1D 1.520(11) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1D C1I 1.550(10) . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
C1I C1J 1.546(9) . ?
C1I H1IA 0.9900 . ?
C1I H1IB 0.9900 . ?
C1J C1K 1.604(8) . ?
C1J H1JA 0.9900 . ?
C1J H1JB 0.9900 . ?
C1K H1KA 0.9800 . ?
C1K H1KB 0.9800 . ?
C1K H1KC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B33 O32 B31 120.7(3) . . ?
B35 O36 B31 121.2(3) . . ?
B33 O34 B35 119.1(2) . . ?
O45 N43 O44 122.9(3) . . ?
O45 N43 C40 118.8(3) . . ?
O44 N43 C40 118.3(3) . . ?
C51 N46 C47 117.7(3) . . ?
C51 N46 B35 123.7(3) . . ?
C47 N46 B35 118.4(3) . . ?
C43 N25 C36 119.2(3) . . ?
C43 N25 B31 122.8(3) . . ?
C36 N25 B31 117.5(3) . . ?
O69 N67 O68 122.1(3) . . ?
O69 N67 C64 119.1(3) . . ?
O68 N67 C64 118.8(3) . . ?
C18 N17 C22 116.2(3) . . ?
C48 C49 C50 117.4(3) . . ?
C48 C49 C52 121.7(3) . . ?
C50 C49 C52 120.9(3) . . ?
C39 C40 C41 121.8(3) . . ?
C39 C40 N43 119.7(3) . . ?
C41 C40 N43 118.4(3) . . ?
C66 C61 C62 117.1(3) . . ?
C66 C61 B35 123.2(3) . . ?
C62 C61 B35 119.7(3) . . ?
C42 C37 C38 117.0(3) . . ?
C42 C37 B31 121.6(3) . . ?
C38 C37 B31 121.4(3) . . ?
N46 C51 C50 123.2(3) . . ?
N46 C51 H51 118.4 . . ?
C50 C51 H51 118.4 . . ?
C71 C70 C75 117.6(3) . . ?
C71 C70 B33 122.1(3) . . ?
C75 C70 B33 120.3(3) . . ?
O77 N76 O78 122.7(4) . . ?
O77 N76 C73 118.0(4) . . ?
O78 N76 C73 119.2(4) . . ?
C60 C54 C55 120.9(3) . . ?
C60 C54 C53 119.5(3) . . ?
C55 C54 C53 119.6(3) . . ?
C51 C50 C49 119.1(3) . . ?
C51 C50 H50 120.4 . . ?
C49 C50 H50 120.4 . . ?
C65 C66 C61 121.8(3) . . ?
C65 C66 H66 119.1 . . ?
C61 C66 H66 119.1 . . ?
C54 C60 C55 119.9(3) . 3_766 ?
C54 C60 C59 122.0(3) . 3_766 ?
C55 C60 C59 118.1(3) 3_766 3_766 ?
C65 C64 C63 122.1(3) . . ?
C65 C64 N67 119.4(3) . . ?
C63 C64 N67 118.5(3) . . ?
C53 C52 C49 177.1(4) . . ?
C40 C41 C42 118.3(3) . . ?
C40 C41 H41 120.9 . . ?
C42 C41 H41 120.9 . . ?
C54 C55 C56 122.3(3) . . ?
C54 C55 C60 119.2(3) . 3_766 ?
C56 C55 C60 118.5(3) . 3_766 ?
N25 C43 C29 121.6(3) . . ?
N25 C43 H43 119.2 . . ?
C29 C43 H43 119.2 . . ?
C14 C17 C26 121.6(3) . . ?
C14 C17 C15 119.9(4) . . ?
C26 C17 C15 118.5(4) . . ?
C66 C65 C64 118.7(3) . . ?
C66 C65 H65 120.6 . . ?
C64 C65 H65 120.6 . . ?
C74 C75 C70 121.8(3) . . ?
C74 C75 H75 119.1 . . ?
C70 C75 H75 119.1 . . ?
C52 C53 C54 177.2(4) . . ?
C21 C20 C19 118.3(3) . . ?
C21 C20 C16 121.5(4) . . ?
C19 C20 C16 120.2(4) . . ?
C40 C39 C38 118.6(3) . . ?
C40 C39 H39 120.7 . . ?
C38 C39 H39 120.7 . . ?
C30 C26 C17 122.7(3) . . ?
C30 C26 C7 119.2(4) . . ?
C17 C26 C7 118.1(4) . . ?
C37 C42 C41 122.3(3) . . ?
C37 C42 H42 118.9 . . ?
C41 C42 H42 118.9 . . ?
N46 C47 C48 122.3(3) . . ?
N46 C47 H47 118.8 . . ?
C48 C47 H47 118.8 . . ?
C17 C14 C13 121.7(3) . . ?
C17 C14 C9 120.0(4) . . ?
C13 C14 C9 118.2(4) . . ?
C29 C28 C27 118.2(3) . . ?
C29 C28 C24 120.1(4) . . ?
C27 C28 C24 121.6(4) . . ?
C8 C7 C34 121.6(4) . . ?
C8 C7 C26 120.3(4) . . ?
C34 C7 C26 118.1(4) . . ?
C58 C59 C60 121.2(3) . 3_766 ?
C58 C59 H59 119.4 . . ?
C60 C59 H59 119.4 3_766 . ?
C75 C74 C73 118.5(4) . . ?
C75 C74 H74 120.7 . . ?
C73 C74 H74 120.7 . . ?
C57 C56 C55 121.5(3) . . ?
C57 C56 H56 119.2 . . ?
C55 C56 H56 119.2 . . ?
C8 C9 C14 119.0(4) . . ?
C8 C9 C10 121.8(4) . . ?
C14 C9 C10 119.2(4) . . ?
C39 C38 C37 121.9(3) . . ?
C39 C38 H38 119.1 . . ?
C37 C38 H38 119.1 . . ?
C72 C71 C70 121.5(3) . . ?
C72 C71 H71 119.3 . . ?
C70 C71 H71 119.3 . . ?
N25 C36 C27 121.8(4) . . ?
N25 C36 H36 119.1 . . ?
C27 C36 H36 119.1 . . ?
C63 C62 C61 122.5(3) . . ?
C63 C62 H62 118.7 . . ?
C61 C62 H62 118.7 . . ?
C47 C48 C49 120.1(3) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C15 C16 C20 178.5(5) . . ?
C43 C29 C28 119.7(4) . . ?
C43 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C64 C63 C62 117.7(3) . . ?
C64 C63 H63 121.2 . . ?
C62 C63 H63 121.2 . . ?
C72 C73 C74 121.9(4) . . ?
C72 C73 N76 120.0(3) . . ?
C74 C73 N76 118.0(4) . . ?
C16 C15 C17 179.5(5) . . ?
C7 C8 C23 119.8(4) . . ?
C7 C8 C9 120.9(3) . . ?
C23 C8 C9 119.2(4) . . ?
C59 C58 C57 120.9(4) . . ?
C59 C58 H58 119.5 . . ?
C57 C58 H58 119.5 . . ?
N17 C18 C19 124.5(4) . . ?
N17 C18 H18 117.7 . . ?
C19 C18 H18 117.7 . . ?
C36 C27 C28 119.4(4) . . ?
C36 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C18 C19 C20 118.2(4) . . ?
C18 C19 H19 120.9 . . ?
C20 C19 H19 120.9 . . ?
C56 C57 C58 119.8(4) . . ?
C56 C57 H57 120.1 . . ?
C58 C57 H57 120.1 . . ?
C22 C21 C20 118.3(4) . . ?
C22 C21 H21 120.9 . . ?
C20 C21 H21 120.9 . . ?
N17 C22 C21 124.5(4) . . ?
N17 C22 H22 117.8 . . ?
C21 C22 H22 117.8 . . ?
C33 C34 C7 120.8(4) . . ?
C33 C34 H34 119.6 . . ?
C7 C34 H34 119.6 . . ?
C32 C30 C26 120.7(4) . . ?
C32 C30 H30 119.7 . . ?
C26 C30 H30 119.7 . . ?
C73 C72 C71 118.7(3) . . ?
C73 C72 H72 120.6 . . ?
C71 C72 H72 120.6 . . ?
C24 C23 C8 177.4(5) . . ?
O36 B35 O34 114.9(3) . . ?
O36 B35 C61 112.0(3) . . ?
O34 B35 C61 112.6(3) . . ?
O36 B35 N46 107.0(2) . . ?
O34 B35 N46 103.2(2) . . ?
C61 B35 N46 106.2(2) . . ?
C23 C24 C28 175.7(5) . . ?
C12 C13 C14 120.8(4) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
O36 B31 O32 114.8(3) . . ?
O36 B31 C37 113.0(3) . . ?
O32 B31 C37 112.9(3) . . ?
O36 B31 N25 104.7(3) . . ?
O32 B31 N25 105.0(3) . . ?
C37 B31 N25 105.2(2) . . ?
O32 B33 O34 123.3(3) . . ?
O32 B33 C70 118.1(3) . . ?
O34 B33 C70 118.6(3) . . ?
C11 C10 C9 120.1(4) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C34 C33 C32 121.1(4) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C30 C32 C33 120.1(5) . . ?
C30 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C13 C12 C11 120.7(5) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C10 C11 C12 121.0(5) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C1 112.5(8) . . ?
C3 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C4 C3 C2 114.1(10) . . ?
C4 C3 H3A 108.7 . . ?
C2 C3 H3A 108.7 . . ?
C4 C3 H3B 108.7 . . ?
C2 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C3 C4 C5 112.6(8) . . ?
C3 C4 H4A 109.1 . . ?
C5 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
C5 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C6 C5 C4 108.8(9) . . ?
C6 C5 H5A 109.9 . . ?
C4 C5 H5A 109.9 . . ?
C6 C5 H5B 109.9 . . ?
C4 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2A C25 H25A 109.5 . . ?
C2A C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C2A C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C3A C2A C25 121.1(16) . . ?
C3A C2A H2AA 107.1 . . ?
C25 C2A H2AA 107.1 . . ?
C3A C2A H2AB 107.0 . . ?
C25 C2A H2AB 107.1 . . ?
H2AA C2A H2AB 106.8 . . ?
C2A C3A C4A 122(2) . . ?
C2A C3A H3AA 106.8 . . ?
C4A C3A H3AA 106.8 . . ?
C2A C3A H3AB 106.8 . . ?
C4A C3A H3AB 106.8 . . ?
H3AA C3A H3AB 106.6 . . ?
C3A C4A C5A 113.0(15) . . ?
C3A C4A H4AA 109.0 . . ?
C5A C4A H4AA 109.0 . . ?
C3A C4A H4AB 109.0 . . ?
C5A C4A H4AB 109.0 . . ?
H4AA C4A H4AB 107.8 . . ?
C6A C5A C4A 105.1(14) . . ?
C6A C5A H5AA 110.7 . . ?
C4A C5A H5AA 110.7 . . ?
C6A C5A H5AB 110.7 . . ?
C4A C5A H5AB 110.7 . . ?
H5AA C5A H5AB 108.8 . . ?
C5A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
C5A C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C1F O1 C1G 161(3) . . ?
C1F C1E H1EA 109.5 . . ?
C1F C1E H1EB 109.5 . . ?
H1EA C1E H1EB 109.5 . . ?
C1F C1E H1EC 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?
O1 C1F C1E 112.9(19) . . ?
O1 C1F H1FA 109.0 . . ?
C1E C1F H1FA 109.0 . . ?
O1 C1F H1FB 109.0 . . ?
C1E C1F H1FB 109.0 . . ?
H1FA C1F H1FB 107.8 . . ?
O1 C1G C1H 104(2) . . ?
O1 C1G H1GB 111.0 . . ?
C1H C1G H1GB 111.0 . . ?
O1 C1G H1GA 111.0 . . ?
C1H C1G H1GA 111.0 . . ?
H1GB C1G H1GA 109.0 . . ?
C1G C1H H1HA 115.4 . . ?
C1G C1H H1HB 98.2 . . ?
H1HA C1H H1HB 109.5 . . ?
C1G C1H H1HC 114.2 . . ?
H1HA C1H H1HC 109.5 . . ?
H1HB C1H H1HC 109.5 . . ?
Cl3 C1A Cl2 109.2(11) . . ?
Cl3 C1A H1AA 109.8 . . ?
Cl2 C1A H1AA 109.8 . . ?
Cl3 C1A H1AB 109.8 . . ?
Cl2 C1A H1AB 109.8 . . ?
H1AA C1A H1AB 108.3 . . ?
C1C C1B H1BA 109.5 . . ?
C1C C1B H1BB 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
C1C C1B H1BC 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C1D C1C C1B 111.3(12) . . ?
C1D C1C H1CA 109.4 . . ?
C1B C1C H1CA 109.4 . . ?
C1D C1C H1CB 109.4 . . ?
C1B C1C H1CB 109.4 . . ?
H1CA C1C H1CB 108.0 . . ?
C1C C1D C1I 112.1(10) . . ?
C1C C1D H1DA 109.2 . . ?
C1I C1D H1DA 109.2 . . ?
C1C C1D H1DB 109.2 . . ?
C1I C1D H1DB 109.2 . . ?
H1DA C1D H1DB 107.9 . . ?
C1J C1I C1D 108.9(8) . . ?
C1J C1I H1IA 109.9 . . ?
C1D C1I H1IA 109.9 . . ?
C1J C1I H1IB 109.9 . . ?
C1D C1I H1IB 109.9 . . ?
H1IA C1I H1IB 108.3 . . ?
C1I C1J C1K 111.7(6) . . ?
C1I C1J H1JA 109.3 . . ?
C1K C1J H1JA 109.3 . . ?
C1I C1J H1JB 109.3 . . ?
C1K C1J H1JB 109.3 . . ?
H1JA C1J H1JB 107.9 . . ?
C1J C1K H1KA 109.5 . . ?
C1J C1K H1KB 109.5 . . ?
H1KA C1K H1KB 109.5 . . ?
C1J C1K H1KC 109.5 . . ?
H1KA C1K H1KC 109.5 . . ?
H1KB C1K H1KC 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
O45 N43 C40 C39 174.6(3) . . . . ?
O44 N43 C40 C39 -6.3(4) . . . . ?
O45 N43 C40 C41 -7.9(4) . . . . ?
O44 N43 C40 C41 171.2(3) . . . . ?
C47 N46 C51 C50 -1.9(4) . . . . ?
B35 N46 C51 C50 173.1(3) . . . . ?
N46 C51 C50 C49 0.1(5) . . . . ?
C48 C49 C50 C51 1.8(4) . . . . ?
C52 C49 C50 C51 -176.8(3) . . . . ?
C62 C61 C66 C65 -1.6(5) . . . . ?
B35 C61 C66 C65 -180.0(3) . . . . ?
C55 C54 C60 C55 -0.1(5) . . . 3_766 ?
C53 C54 C60 C55 179.5(3) . . . 3_766 ?
C55 C54 C60 C59 179.9(3) . . . 3_766 ?
C53 C54 C60 C59 -0.5(5) . . . 3_766 ?
O69 N67 C64 C65 13.2(5) . . . . ?
O68 N67 C64 C65 -167.0(3) . . . . ?
O69 N67 C64 C63 -167.0(3) . . . . ?
O68 N67 C64 C63 12.7(5) . . . . ?
C39 C40 C41 C42 3.2(5) . . . . ?
N43 C40 C41 C42 -174.3(3) . . . . ?
C60 C54 C55 C56 -179.6(3) . . . . ?
C53 C54 C55 C56 0.8(5) . . . . ?
C60 C54 C55 C60 0.1(5) . . . 3_766 ?
C53 C54 C55 C60 -179.5(3) . . . 3_766 ?
C36 N25 C43 C29 3.4(5) . . . . ?
B31 N25 C43 C29 -167.8(3) . . . . ?
C61 C66 C65 C64 2.2(5) . . . . ?
C63 C64 C65 C66 -0.7(5) . . . . ?
N67 C64 C65 C66 179.0(3) . . . . ?
C71 C70 C75 C74 -0.7(5) . . . . ?
B33 C70 C75 C74 176.8(3) . . . . ?
C41 C40 C39 C38 -2.4(5) . . . . ?
N43 C40 C39 C38 175.1(3) . . . . ?
C14 C17 C26 C30 178.0(3) . . . . ?
C15 C17 C26 C30 -2.2(5) . . . . ?
C14 C17 C26 C7 -1.1(5) . . . . ?
C15 C17 C26 C7 178.8(3) . . . . ?
C38 C37 C42 C41 -2.2(5) . . . . ?
B31 C37 C42 C41 176.4(3) . . . . ?
C40 C41 C42 C37 -0.8(5) . . . . ?
C51 N46 C47 C48 1.8(5) . . . . ?
B35 N46 C47 C48 -173.4(3) . . . . ?
C26 C17 C14 C13 -179.2(3) . . . . ?
C15 C17 C14 C13 1.0(5) . . . . ?
C26 C17 C14 C9 0.7(5) . . . . ?
C15 C17 C14 C9 -179.2(3) . . . . ?
C30 C26 C7 C8 -178.8(3) . . . . ?
C17 C26 C7 C8 0.3(5) . . . . ?
C30 C26 C7 C34 1.4(5) . . . . ?
C17 C26 C7 C34 -179.6(3) . . . . ?
C70 C75 C74 C73 -0.5(6) . . . . ?
C54 C55 C56 C57 179.9(3) . . . . ?
C60 C55 C56 C57 0.2(5) 3_766 . . . ?
C17 C14 C9 C8 0.5(5) . . . . ?
C13 C14 C9 C8 -179.6(3) . . . . ?
C17 C14 C9 C10 -179.9(3) . . . . ?
C13 C14 C9 C10 -0.1(5) . . . . ?
C40 C39 C38 C37 -0.8(5) . . . . ?
C42 C37 C38 C39 3.0(5) . . . . ?
B31 C37 C38 C39 -175.6(3) . . . . ?
C75 C70 C71 C72 1.0(6) . . . . ?
B33 C70 C71 C72 -176.4(4) . . . . ?
C43 N25 C36 C27 -2.4(5) . . . . ?
B31 N25 C36 C27 169.3(3) . . . . ?
C66 C61 C62 C63 -0.5(5) . . . . ?
B35 C61 C62 C63 178.0(3) . . . . ?
N46 C47 C48 C49 0.0(5) . . . . ?
C50 C49 C48 C47 -1.8(5) . . . . ?
C52 C49 C48 C47 176.7(3) . . . . ?
N25 C43 C29 C28 -0.9(5) . . . . ?
C27 C28 C29 C43 -2.5(5) . . . . ?
C24 C28 C29 C43 174.7(3) . . . . ?
C65 C64 C63 C62 -1.2(5) . . . . ?
N67 C64 C63 C62 179.0(3) . . . . ?
C61 C62 C63 C64 1.9(6) . . . . ?
C75 C74 C73 C72 1.4(6) . . . . ?
C75 C74 C73 N76 -177.5(4) . . . . ?
O77 N76 C73 C72 3.5(7) . . . . ?
O78 N76 C73 C72 -175.0(4) . . . . ?
O77 N76 C73 C74 -177.5(5) . . . . ?
O78 N76 C73 C74 4.0(6) . . . . ?
C34 C7 C8 C23 0.0(5) . . . . ?
C26 C7 C8 C23 -179.9(3) . . . . ?
C34 C7 C8 C9 -179.3(3) . . . . ?
C26 C7 C8 C9 0.8(5) . . . . ?
C14 C9 C8 C7 -1.3(5) . . . . ?
C10 C9 C8 C7 179.2(4) . . . . ?
C14 C9 C8 C23 179.5(3) . . . . ?
C10 C9 C8 C23 -0.1(5) . . . . ?
C60 C59 C58 C57 -0.1(5) 3_766 . . . ?
C22 N17 C18 C19 0.5(5) . . . . ?
N25 C36 C27 C28 -1.0(6) . . . . ?
C29 C28 C27 C36 3.4(5) . . . . ?
C24 C28 C27 C36 -173.7(3) . . . . ?
N17 C18 C19 C20 0.0(5) . . . . ?
C21 C20 C19 C18 -0.1(5) . . . . ?
C16 C20 C19 C18 -179.6(3) . . . . ?
C55 C56 C57 C58 0.0(6) . . . . ?
C59 C58 C57 C56 0.0(6) . . . . ?
C19 C20 C21 C22 -0.3(5) . . . . ?
C16 C20 C21 C22 179.1(3) . . . . ?
C18 N17 C22 C21 -0.9(6) . . . . ?
C20 C21 C22 N17 0.9(6) . . . . ?
C8 C7 C34 C33 179.3(4) . . . . ?
C26 C7 C34 C33 -0.9(5) . . . . ?
C17 C26 C30 C32 -179.9(3) . . . . ?
C7 C26 C30 C32 -0.9(5) . . . . ?
C74 C73 C72 C71 -1.1(6) . . . . ?
N76 C73 C72 C71 177.8(4) . . . . ?
C70 C71 C72 C73 -0.2(6) . . . . ?
B31 O36 B35 O34 -29.9(4) . . . . ?
B31 O36 B35 C61 -160.1(3) . . . . ?
B31 O36 B35 N46 83.9(3) . . . . ?
B33 O34 B35 O36 18.1(4) . . . . ?
B33 O34 B35 C61 148.0(3) . . . . ?
B33 O34 B35 N46 -97.9(3) . . . . ?
C66 C61 B35 O36 -173.9(3) . . . . ?
C62 C61 B35 O36 7.7(4) . . . . ?
C66 C61 B35 O34 54.8(4) . . . . ?
C62 C61 B35 O34 -123.6(3) . . . . ?
C66 C61 B35 N46 -57.5(4) . . . . ?
C62 C61 B35 N46 124.2(3) . . . . ?
C51 N46 B35 O36 -124.2(3) . . . . ?
C47 N46 B35 O36 50.7(4) . . . . ?
C51 N46 B35 O34 -2.6(4) . . . . ?
C47 N46 B35 O34 172.3(3) . . . . ?
C51 N46 B35 C61 116.0(3) . . . . ?
C47 N46 B35 C61 -69.1(3) . . . . ?
C17 C14 C13 C12 179.7(4) . . . . ?
C9 C14 C13 C12 -0.1(6) . . . . ?
B35 O36 B31 O32 23.1(4) . . . . ?
B35 O36 B31 C37 154.5(3) . . . . ?
B35 O36 B31 N25 -91.5(3) . . . . ?
B33 O32 B31 O36 -4.2(4) . . . . ?
B33 O32 B31 C37 -135.7(3) . . . . ?
B33 O32 B31 N25 110.3(3) . . . . ?
C42 C37 B31 O36 -8.1(4) . . . . ?
C38 C37 B31 O36 170.5(3) . . . . ?
C42 C37 B31 O32 124.3(3) . . . . ?
C38 C37 B31 O32 -57.2(4) . . . . ?
C42 C37 B31 N25 -121.7(3) . . . . ?
C38 C37 B31 N25 56.8(4) . . . . ?
C43 N25 B31 O36 111.7(3) . . . . ?
C36 N25 B31 O36 -59.7(4) . . . . ?
C43 N25 B31 O32 -9.6(4) . . . . ?
C36 N25 B31 O32 179.0(3) . . . . ?
C43 N25 B31 C37 -129.0(3) . . . . ?
C36 N25 B31 C37 59.7(4) . . . . ?
B31 O32 B33 O34 -6.7(5) . . . . ?
B31 O32 B33 C70 175.0(3) . . . . ?
B35 O34 B33 O32 -0.6(5) . . . . ?
B35 O34 B33 C70 177.7(3) . . . . ?
C71 C70 B33 O32 -179.5(3) . . . . ?
C75 C70 B33 O32 3.1(5) . . . . ?
C71 C70 B33 O34 2.2(5) . . . . ?
C75 C70 B33 O34 -175.2(3) . . . . ?
C8 C9 C10 C11 179.6(4) . . . . ?
C14 C9 C10 C11 0.1(6) . . . . ?
C7 C34 C33 C32 -0.1(6) . . . . ?
C26 C30 C32 C33 -0.1(6) . . . . ?
C34 C33 C32 C30 0.6(6) . . . . ?
C14 C13 C12 C11 0.3(7) . . . . ?
C9 C10 C11 C12 0.0(8) . . . . ?
C13 C12 C11 C10 -0.3(8) . . . . ?
C1 C2 C3 C4 -175.6(10) . . . . ?
C2 C3 C4 C5 172.8(11) . . . . ?
C3 C4 C5 C6 175.7(10) . . . . ?
C25 C2A C3A C4A 180(2) . . . . ?
C2A C3A C4A C5A -169(3) . . . . ?
C3A C4A C5A C6A 180(2) . . . . ?
C1G O1 C1F C1E 152(8) . . . . ?
C1F O1 C1G C1H 79(10) . . . . ?
C1B C1C C1D C1I -177.6(10) . . . . ?
C1C C1D C1I C1J 172.0(9) . . . . ?
C1D C1I C1J C1K 177.0(7) . . . . ?

_refine_diff_density_max         0.815
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.107

####################################################################### 
# 
# 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_0621-2_auto
_database_code_depnum_ccdc_archive 'CCDC 2524901'
loop_
_audit_author_name
_audit_author_address
'Jieqiong Xu'
;AHU
China
;
_audit_update_record             
;
2026-01-22 deposited with the CCDC.	2026-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2025/1
_shelx_SHELXL_version_number     2025/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H30 B2 Cl6 N4 O8'
_chemical_formula_weight         953.02

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.4057(3)
_cell_length_b                   15.8559(2)
_cell_length_c                   20.9632(4)
_cell_angle_alpha                99.4547(13)
_cell_angle_beta                 99.8780(18)
_cell_angle_gamma                94.9948(16)
_cell_volume                     4299.67(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    20515
_cell_measurement_theta_min      2.1470
_cell_measurement_theta_max      78.0230

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_F_000             1944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    4.135
_shelx_estimated_absorpt_T_min   0.370
_shelx_estimated_absorpt_T_max   0.683
_exptl_absorpt_correction_T_min  0.66364
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56786
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.176
_diffrn_reflns_theta_max         78.429
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             17623
_reflns_number_gt                13829
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2025/1 (Sheldrick, 2025)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1164P)²+14.1533P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17623
_refine_ls_number_parameters     1200
_refine_ls_number_restraints     237
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0982
_refine_ls_wR_factor_ref         0.2749
_refine_ls_wR_factor_gt          0.2620
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.151
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Cl1 Cl 0.6404(8) -0.0581(5) 0.8545(4) 0.0475(12) Uani 0.38(2) 1 d D U P A 1
Cl2 Cl 0.58710(12) 0.01910(9) 0.73657(6) 0.0521(3) Uani 1 1 d D U . . .
Cl3 Cl 0.6106(11) 0.1208(6) 0.8657(6) 0.0438(12) Uani 0.38(2) 1 d D U P A 1
C1 C 0.6543(5) 0.0321(3) 0.8178(2) 0.0465(8) Uani 1 1 d D U . . .
H1A H 0.728368 0.046923 0.817946 0.056 Uiso 0.38(2) 1 calc R U P A 1
H1B H 0.727006 0.053778 0.818999 0.056 Uiso 0.62(2) 1 calc R U P A 2
Cl4 Cl 1.1215(7) 0.9503(6) 1.2676(3) 0.0393(10) Uani 0.54(2) 1 d D U P B 1
Cl5 Cl 1.1219(6) 1.0397(3) 1.3987(3) 0.0382(11) Uani 0.54(2) 1 d D U P B 1
Cl6 Cl 1.1191(6) 0.8545(4) 1.3730(3) 0.0464(10) Uani 0.54(2) 1 d D U P B 1
C2 C 1.1632(4) 0.9496(3) 1.3528(2) 0.0422(8) Uani 1 1 d D U . . .
H2A H 1.239390 0.956042 1.362422 0.051 Uiso 0.54(2) 1 calc R U P B 1
H2B H 1.238543 0.950645 1.366446 0.051 Uiso 0.46(2) 1 calc R U P B 2
Cl7 Cl 0.9015(2) 1.14547(17) 1.36182(17) 0.0720(8) Uani 0.728(4) 1 d D U P C 1
Cl8 Cl 0.87016(18) 1.03470(19) 1.45268(11) 0.0698(7) Uani 0.728(4) 1 d D U P C
1
Cl9 Cl 0.86786(17) 0.95975(18) 1.31837(14) 0.0784(10) Uani 0.728(4) 1 d D U P C
1
C3 C 0.8353(5) 1.0499(3) 1.3650(3) 0.0621(16) Uani 1 1 d D U . . .
H3A H 0.760363 1.052953 1.353250 0.075 Uiso 0.728(4) 1 calc R U P C 1
H3B H 0.759941 1.052058 1.357278 0.075 Uiso 0.272(4) 1 calc R U P C 2
Cl10 Cl 0.6622(3) 1.02589(13) 1.19285(10) 0.1105(10) Uani 1 1 d . . . . .
Cl11 Cl 0.61317(16) 0.93945(15) 1.05863(11) 0.0917(7) Uani 1 1 d . . . . .
Cl12 Cl 0.60234(18) 1.12385(14) 1.09540(13) 0.0921(7) Uani 1 1 d . . . . .
C4 C 0.6657(5) 1.0360(4) 1.1127(3) 0.0578(16) Uani 1 1 d . . . . .
H4 H 0.738530 1.048372 1.108742 0.069 Uiso 1 1 calc R U . . .
O1 O 0.8814(3) 0.15899(17) 1.01950(14) 0.0295(7) Uani 1 1 d . . . . .
H1 H 0.878325 0.208915 1.039427 0.044 Uiso 1 1 calc R U . . .
O2 O 0.8660(2) 0.08312(17) 0.91158(13) 0.0262(6) Uani 1 1 d . . . . .
H2 H 0.877612 0.043520 0.932989 0.039 Uiso 1 1 calc R U . . .
O3 O 0.8815(4) 0.5430(2) 0.8841(2) 0.0572(11) Uani 1 1 d . . . . .
O4 O 0.8688(3) 0.4686(2) 0.7856(2) 0.0504(10) Uani 1 1 d . . . . .
N1 N 0.8748(3) 0.4740(2) 0.8448(2) 0.0393(9) Uani 1 1 d . . . . .
C39 C 0.8730(3) 0.2444(2) 0.9245(2) 0.0237(8) Uani 1 1 d . . . . .
C40 C 0.8623(3) 0.2419(3) 0.8568(2) 0.0274(9) Uani 1 1 d . . . . .
H40 H 0.853729 0.187574 0.828198 0.033 Uiso 1 1 calc R U . . .
C41 C 0.8637(4) 0.3167(3) 0.8297(2) 0.0315(9) Uani 1 1 d . . . . .
H41 H 0.856868 0.314168 0.783581 0.038 Uiso 1 1 calc R U . . .
C42 C 0.8752(3) 0.3941(3) 0.8725(2) 0.0311(9) Uani 1 1 d . . . . .
C43 C 0.8857(4) 0.4012(3) 0.9399(2) 0.0349(10) Uani 1 1 d . . . . .
H43 H 0.893090 0.455700 0.968126 0.042 Uiso 1 1 calc R U . . .
C44 C 0.8849(4) 0.3253(3) 0.9645(2) 0.0318(10) Uani 1 1 d . . . . .
H44 H 0.892798 0.328520 1.010810 0.038 Uiso 1 1 calc R U . . .
B48 B 0.8736(4) 0.1594(3) 0.9542(2) 0.0237(9) Uani 1 1 d . . . . .
O5 O 0.6383(3) 0.6099(2) 0.68540(17) 0.0431(8) Uani 1 1 d . . . . .
O6 O 0.6241(3) 0.5342(2) 0.58718(19) 0.0503(10) Uani 1 1 d . . . . .
O7 O 0.6214(2) 0.99128(17) 0.55531(13) 0.0264(6) Uani 1 1 d . . . . .
H7 H 0.617412 1.031506 0.533785 0.040 Uiso 1 1 calc R U . . .
O8 O 0.6153(2) 0.91631(17) 0.44842(13) 0.0264(6) Uani 1 1 d . . . . .
H8A H 0.618592 0.866501 0.428378 0.040 Uiso 1 1 calc R U . . .
N2 N 0.6322(3) 0.6027(2) 0.6256(2) 0.0349(9) Uani 1 1 d . . . . .
C79 C 0.6200(3) 0.6747(3) 0.5298(2) 0.0288(9) Uani 1 1 d . . . . .
H79 H 0.612204 0.619819 0.502150 0.035 Uiso 1 1 calc R U . . .
C80 C 0.6178(3) 0.7496(3) 0.5034(2) 0.0263(8) Uani 1 1 d . . . . .
H80 H 0.608717 0.745764 0.457072 0.032 Uiso 1 1 calc R U . . .
C81 C 0.6440(3) 0.8347(3) 0.6122(2) 0.0267(9) Uani 1 1 d . . . . .
H81 H 0.653536 0.889288 0.640436 0.032 Uiso 1 1 calc R U . . .
C82 C 0.6457(3) 0.7607(3) 0.6397(2) 0.0293(9) Uani 1 1 d . . . . .
H82 H 0.654768 0.764016 0.685985 0.035 Uiso 1 1 calc R U . . .
C83 C 0.6338(3) 0.6825(3) 0.5979(2) 0.0276(9) Uani 1 1 d . . . . .
C84 C 0.6289(3) 0.8311(2) 0.54447(19) 0.0214(8) Uani 1 1 d . . . . .
B24 B 0.6217(3) 0.9153(3) 0.5135(2) 0.0221(9) Uani 1 1 d . . . . .
O9 O 0.3857(2) 0.86963(17) 0.50773(13) 0.0247(6) Uani 1 1 d . . . . .
H9A H 0.386554 0.819140 0.488079 0.037 Uiso 1 1 calc R U . . .
O10 O 0.3921(2) 0.94648(17) 0.61424(13) 0.0254(6) Uani 1 1 d . . . . .
H10 H 0.389318 0.986382 0.592358 0.038 Uiso 1 1 calc R U . . .
O11 O 0.3895(3) 0.4930(2) 0.6542(2) 0.0514(10) Uani 1 1 d . . . . .
O12 O 0.3832(3) 0.5687(2) 0.74887(18) 0.0508(10) Uani 1 1 d . . . . .
N39 N 0.3870(3) 0.5617(3) 0.6901(2) 0.0369(9) Uani 1 1 d . . . . .
C33 C 0.3867(3) 0.7856(3) 0.60445(19) 0.0221(8) Uani 1 1 d . . . . .
C34 C 0.3949(3) 0.7921(3) 0.6725(2) 0.0281(9) Uani 1 1 d . . . . .
H34 H 0.400531 0.847413 0.699288 0.034 Uiso 1 1 calc R U . . .
C35 C 0.3950(4) 0.7200(3) 0.7019(2) 0.0323(10) Uani 1 1 d . . . . .
H35 H 0.399886 0.724697 0.748165 0.039 Uiso 1 1 calc R U . . .
C36 C 0.3874(3) 0.6396(3) 0.6605(2) 0.0284(9) Uani 1 1 d . . . . .
C37 C 0.3799(3) 0.6298(3) 0.5935(2) 0.0258(8) Uani 1 1 d . . . . .
H37 H 0.375269 0.574436 0.566947 0.031 Uiso 1 1 calc R U . . .
C38 C 0.3792(3) 0.7045(2) 0.56573(19) 0.0229(8) Uani 1 1 d . . . . .
H38 H 0.373409 0.699543 0.519429 0.028 Uiso 1 1 calc R U . . .
B36 B 0.3889(3) 0.8697(3) 0.5729(2) 0.0220(9) Uani 1 1 d . . . . .
O13 O 0.8849(3) 0.6447(2) 1.21710(17) 0.0489(9) Uani 1 1 d . . . . .
O14 O 0.8799(3) 0.5669(2) 1.12137(18) 0.0409(8) Uani 1 1 d . . . . .
O15 O 0.8867(3) 1.02098(17) 1.08137(14) 0.0291(6) Uani 1 1 d . . . . .
H15A H 0.884024 1.061052 1.059653 0.044 Uiso 1 1 calc R U . . .
O16 O 0.8794(2) 0.94433(17) 0.97482(14) 0.0281(6) Uani 1 1 d . . . . .
H16A H 0.887842 0.895242 0.955834 0.042 Uiso 1 1 calc R U . . .
N7 N 0.8810(3) 0.6365(3) 1.15734(19) 0.0341(9) Uani 1 1 d . . . . .
C73 C 0.8784(3) 0.7136(3) 1.1276(2) 0.0269(9) Uani 1 1 d . . . . .
C74 C 0.8703(3) 0.7042(3) 1.0600(2) 0.0287(9) Uani 1 1 d . . . . .
H74 H 0.864471 0.648855 1.033180 0.034 Uiso 1 1 calc R U . . .
C75 C 0.8709(3) 0.7775(3) 1.0328(2) 0.0265(9) Uani 1 1 d . . . . .
H75 H 0.865603 0.772064 0.986505 0.032 Uiso 1 1 calc R U . . .
C76 C 0.8792(3) 0.8602(2) 1.07121(19) 0.0226(8) Uani 1 1 d . . . . .
C77 C 0.8860(4) 0.8661(3) 1.1391(2) 0.0316(9) Uani 1 1 d . . . . .
H77 H 0.891020 0.921104 1.166230 0.038 Uiso 1 1 calc R U . . .
C78 C 0.8854(4) 0.7934(3) 1.1678(2) 0.0331(10) Uani 1 1 d . . . . .
H78 H 0.889851 0.798060 1.213979 0.040 Uiso 1 1 calc R U . . .
B60 B 0.8819(4) 0.9438(3) 1.0394(2) 0.0227(9) Uani 1 1 d . . . . .
N3 N 0.8797(3) 0.8204(2) 1.86921(16) 0.0267(7) Uani 1 1 d . . . . .
N4 N 0.8812(3) 0.2835(2) 1.12537(17) 0.0276(7) Uani 1 1 d . . . . .
C5 C 0.8614(4) 0.7350(3) 1.8511(2) 0.0289(9) Uani 1 1 d . . . . .
H5 H 0.846775 0.702173 1.883088 0.035 Uiso 1 1 calc R U . . .
C6 C 0.8625(3) 0.6918(3) 1.78872(19) 0.0271(9) Uani 1 1 d . . . . .
H6 H 0.849226 0.630741 1.778492 0.033 Uiso 1 1 calc R U . . .
C7 C 0.8833(3) 0.7382(3) 1.7410(2) 0.0253(8) Uani 1 1 d . . . . .
C8 C 0.9020(4) 0.8277(3) 1.7592(2) 0.0323(10) Uani 1 1 d . . . . .
H8 H 0.915985 0.862150 1.728063 0.039 Uiso 1 1 calc R U . . .
C9 C 0.8998(4) 0.8655(3) 1.8232(2) 0.0322(10) Uani 1 1 d . . . . .
H9 H 0.913287 0.926427 1.835139 0.039 Uiso 1 1 calc R U . . .
C10 C 0.8852(3) 0.6946(3) 1.6758(2) 0.0277(9) Uani 1 1 d . . . . .
C11 C 0.8832(3) 0.6530(3) 1.6221(2) 0.0260(8) Uani 1 1 d . . . . .
C12 C 0.8782(3) 0.6018(2) 1.55886(19) 0.0221(8) Uani 1 1 d . . . . .
C13 C 0.8731(3) 0.5111(3) 1.55352(19) 0.0231(8) Uani 1 1 d . . . . .
C14 C 0.8724(3) 0.4701(3) 1.6095(2) 0.0274(9) Uani 1 1 d . . . . .
H14 H 0.874263 0.503859 1.651656 0.033 Uiso 1 1 calc R U . . .
C15 C 0.8689(4) 0.3831(3) 1.6025(2) 0.0321(9) Uani 1 1 d . . . . .
H15 H 0.868817 0.356717 1.640042 0.039 Uiso 1 1 calc R U . . .
C16 C 0.8655(3) 0.3309(3) 1.5401(2) 0.0296(9) Uani 1 1 d . . . . .
H16 H 0.862520 0.270168 1.536094 0.035 Uiso 1 1 calc R U . . .
C17 C 0.8664(3) 0.3681(3) 1.4861(2) 0.0249(8) Uani 1 1 d . . . . .
H17 H 0.865104 0.332782 1.444700 0.030 Uiso 1 1 calc R U . . .
C18 C 0.8691(3) 0.4588(3) 1.49049(19) 0.0227(8) Uani 1 1 d . . . . .
C19 C 0.8695(3) 0.4986(2) 1.43442(19) 0.0220(8) Uani 1 1 d . . . . .
C20 C 0.8736(3) 0.5885(3) 1.43991(19) 0.0226(8) Uani 1 1 d . . . . .
C21 C 0.8758(3) 0.6299(3) 1.3849(2) 0.0268(9) Uani 1 1 d . . . . .
H21 H 0.872866 0.595917 1.342628 0.032 Uiso 1 1 calc R U . . .
C22 C 0.8819(4) 0.7164(3) 1.3913(2) 0.0322(9) Uani 1 1 d . . . . .
H22 H 0.883669 0.742516 1.353779 0.039 Uiso 1 1 calc R U . . .
C23 C 0.8857(4) 0.7685(3) 1.4534(2) 0.0336(10) Uani 1 1 d . . . . .
H23 H 0.889631 0.829242 1.457280 0.040 Uiso 1 1 calc R U . . .
C24 C 0.8838(3) 0.7319(3) 1.5082(2) 0.0288(9) Uani 1 1 d . . . . .
H24 H 0.886121 0.767444 1.549703 0.035 Uiso 1 1 calc R U . . .
C25 C 0.8784(3) 0.6408(3) 1.50313(19) 0.0236(8) Uani 1 1 d . . . . .
C26 C 0.8667(3) 0.4465(2) 1.37188(19) 0.0238(8) Uani 1 1 d . . . . .
C27 C 0.8654(3) 0.4052(3) 1.31831(19) 0.0258(8) Uani 1 1 d . . . . .
C28 C 0.8687(3) 0.3632(2) 1.25264(19) 0.0234(8) Uani 1 1 d . . . . .
C29 C 0.8530(4) 0.2741(3) 1.2340(2) 0.0296(9) Uani 1 1 d . . . . .
H29 H 0.837197 0.238744 1.264259 0.036 Uiso 1 1 calc R U . . .
C30 C 0.8607(4) 0.2379(3) 1.1708(2) 0.0314(10) Uani 1 1 d . . . . .
H30 H 0.850798 0.176865 1.158843 0.038 Uiso 1 1 calc R U . . .
C31 C 0.8945(4) 0.3689(3) 1.1440(2) 0.0323(10) Uani 1 1 d . . . . .
H31 H 0.907999 0.402877 1.112375 0.039 Uiso 1 1 calc R U . . .
C32 C 0.8898(4) 0.4112(3) 1.2065(2) 0.0317(10) Uani 1 1 d . . . . .
H32 H 0.900931 0.472235 1.217391 0.038 Uiso 1 1 calc R U . . .
N5 N 0.6182(3) 0.2539(2) 0.59945(16) 0.0263(7) Uani 1 1 d . . . . .
N6 N 0.6315(3) 0.7950(2) 1.34476(16) 0.0254(7) Uani 1 1 d . . . . .
C45 C 0.6175(4) 0.3400(3) 0.6147(2) 0.0306(9) Uani 1 1 d . . . . .
H45 H 0.615636 0.372083 0.580086 0.037 Uiso 1 1 calc R U . . .
C46 C 0.6194(4) 0.3839(3) 0.6772(2) 0.0306(9) Uani 1 1 d . . . . .
H46 H 0.618749 0.444528 0.685114 0.037 Uiso 1 1 calc R U . . .
C47 C 0.6221(3) 0.3385(3) 0.72837(19) 0.0240(8) Uani 1 1 d . . . . .
C48 C 0.6248(3) 0.2493(2) 0.71421(19) 0.0254(8) Uani 1 1 d . . . . .
H48 H 0.628459 0.215984 0.748098 0.030 Uiso 1 1 calc R U . . .
C49 C 0.6219(3) 0.2113(3) 0.6498(2) 0.0273(9) Uani 1 1 d . . . . .
H49 H 0.622513 0.150666 0.640406 0.033 Uiso 1 1 calc R U . . .
C50 C 0.6226(3) 0.3832(3) 0.79372(19) 0.0258(8) Uani 1 1 d . . . . .
C51 C 0.6216(3) 0.4252(3) 0.84619(19) 0.0243(8) Uani 1 1 d . . . . .
C52 C 0.6230(3) 0.4762(3) 0.90899(18) 0.0218(8) Uani 1 1 d . . . . .
C53 C 0.6190(3) 0.5660(2) 0.91344(18) 0.0219(8) Uani 1 1 d . . . . .
C54 C 0.6116(3) 0.6066(3) 0.8572(2) 0.0291(9) Uani 1 1 d . . . . .
H54 H 0.609012 0.572770 0.815007 0.035 Uiso 1 1 calc R U . . .
C55 C 0.6083(4) 0.6930(3) 0.8632(2) 0.0338(10) Uani 1 1 d . . . . .
H55 H 0.603705 0.718794 0.825159 0.041 Uiso 1 1 calc R U . . .
C56 C 0.6116(4) 0.7448(3) 0.9253(2) 0.0319(9) Uani 1 1 d . . . . .
H56 H 0.609123 0.805057 0.928698 0.038 Uiso 1 1 calc R U . . .
C57 C 0.6182(3) 0.7087(3) 0.9806(2) 0.0282(9) Uani 1 1 d . . . . .
H57 H 0.620758 0.744289 1.022096 0.034 Uiso 1 1 calc R U . . .
C58 C 0.6214(3) 0.6184(2) 0.97667(18) 0.0218(8) Uani 1 1 d . . . . .
C59 C 0.6275(3) 0.5793(2) 1.03283(19) 0.0223(8) Uani 1 1 d . . . . .
C60 C 0.6326(3) 0.4894(2) 1.02855(18) 0.0214(8) Uani 1 1 d . . . . .
C61 C 0.6393(3) 0.4494(3) 1.08483(19) 0.0251(8) Uani 1 1 d . . . . .
H61 H 0.641285 0.483371 1.126919 0.030 Uiso 1 1 calc R U . . .
C62 C 0.6430(3) 0.3635(3) 1.0791(2) 0.0290(9) Uani 1 1 d . . . . .
H62 H 0.647233 0.337643 1.117164 0.035 Uiso 1 1 calc R U . . .
C63 C 0.6407(3) 0.3115(3) 1.0165(2) 0.0290(9) Uani 1 1 d . . . . .
H63 H 0.644053 0.251402 1.013133 0.035 Uiso 1 1 calc R U . . .
C64 C 0.6336(3) 0.3472(3) 0.9613(2) 0.0266(8) Uani 1 1 d . . . . .
H64 H 0.631538 0.311890 0.919786 0.032 Uiso 1 1 calc R U . . .
C65 C 0.6291(3) 0.4377(3) 0.96568(18) 0.0228(8) Uani 1 1 d . . . . .
C66 C 0.6295(3) 0.6306(3) 1.09624(19) 0.0238(8) Uani 1 1 d . . . . .
C67 C 0.6301(3) 0.6715(3) 1.1499(2) 0.0257(8) Uani 1 1 d . . . . .
C68 C 0.6312(3) 0.7145(2) 1.21561(18) 0.0217(8) Uani 1 1 d . . . . .
C69 C 0.6237(4) 0.8031(3) 1.2305(2) 0.0311(9) Uani 1 1 d . . . . .
H69 H 0.618440 0.837203 1.197095 0.037 Uiso 1 1 calc R U . . .
C70 C 0.6243(4) 0.8390(3) 1.2950(2) 0.0295(9) Uani 1 1 d . . . . .
H70 H 0.619244 0.898911 1.304950 0.035 Uiso 1 1 calc R U . . .
C71 C 0.6398(3) 0.7110(3) 1.32988(19) 0.0267(9) Uani 1 1 d . . . . .
H71 H 0.645899 0.678906 1.364584 0.032 Uiso 1 1 calc R U . . .
C72 C 0.6399(3) 0.6682(2) 1.26722(19) 0.0250(8) Uani 1 1 d . . . . .
H72 H 0.645810 0.608225 1.259159 0.030 Uiso 1 1 calc R U . . .
Cl7A Cl 0.8875(5) 1.1442(4) 1.4064(5) 0.082(3) Uani 0.272(4) 1 d D U P C 2
Cl9A Cl 0.8782(6) 1.0544(5) 1.2789(3) 0.084(2) Uani 0.272(4) 1 d D U P C 2
Cl8A Cl 0.8524(5) 0.9549(4) 1.3738(5) 0.081(2) Uani 0.272(4) 1 d D U P C 2
Cl1A Cl 0.6490(6) -0.0750(6) 0.8364(6) 0.0744(19) Uani 0.62(2) 1 d . U P A 2
Cl3A Cl 0.6060(7) 0.1028(8) 0.8718(5) 0.081(2) Uani 0.62(2) 1 d . U P A 2
Cl4A Cl 1.1361(12) 0.9641(7) 1.2722(5) 0.059(2) Uani 0.46(2) 1 d D U P B 2
Cl6A Cl 1.1014(8) 0.8441(6) 1.3554(7) 0.074(2) Uani 0.46(2) 1 d D U P B 2
Cl5A Cl 1.1212(7) 1.0299(7) 1.4060(6) 0.084(3) Uani 0.46(2) 1 d D U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C1 1.742(10) . ?
Cl2 C1 1.755(5) . ?
Cl3 C1 1.792(12) . ?
C1 Cl3A 1.709(11) . ?
C1 Cl1A 1.802(9) . ?
C1 H1A 1.0000 . ?
C1 H1B 1.0000 . ?
Cl4 C2 1.780(8) . ?
Cl5 C2 1.773(7) . ?
Cl6 C2 1.715(7) . ?
C2 Cl4A 1.724(10) . ?
C2 Cl5A 1.747(9) . ?
C2 Cl6A 1.814(9) . ?
C2 H2A 1.0000 . ?
C2 H2B 1.0000 . ?
Cl7 C3 1.705(6) . ?
Cl8 C3 1.878(6) . ?
Cl9 C3 1.728(5) . ?
C3 Cl8A 1.579(7) . ?
C3 Cl7A 1.632(7) . ?
C3 Cl9A 1.996(8) . ?
C3 H3A 1.0000 . ?
C3 H3B 1.0000 . ?
Cl10 C4 1.721(7) . ?
Cl11 C4 1.759(6) . ?
Cl12 C4 1.749(7) . ?
C4 H4 1.0000 . ?
O1 B48 1.356(5) . ?
O1 H1 0.8400 . ?
O2 B48 1.365(5) . ?
O2 H2 0.8400 . ?
O3 N1 1.243(6) . ?
O4 N1 1.217(6) . ?
N1 C42 1.478(5) . ?
C39 C44 1.392(6) . ?
C39 C40 1.397(6) . ?
C39 B48 1.574(6) . ?
C40 C41 1.396(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.375(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.381(7) . ?
C43 C44 1.386(6) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
O5 N2 1.229(5) . ?
O6 N2 1.225(5) . ?
O7 B24 1.369(5) . ?
O7 H7 0.8400 . ?
O8 B24 1.354(5) . ?
O8 H8A 0.8400 . ?
N2 C83 1.477(5) . ?
C79 C80 1.389(6) . ?
C79 C83 1.391(6) . ?
C79 H79 0.9500 . ?
C80 C84 1.411(5) . ?
C80 H80 0.9500 . ?
C81 C84 1.389(5) . ?
C81 C82 1.391(6) . ?
C81 H81 0.9500 . ?
C82 C83 1.374(6) . ?
C82 H82 0.9500 . ?
C84 B24 1.582(6) . ?
O9 B36 1.359(5) . ?
O9 H9A 0.8400 . ?
O10 B36 1.366(5) . ?
O10 H10 0.8400 . ?
O11 N39 1.225(6) . ?
O12 N39 1.230(6) . ?
N39 C36 1.470(5) . ?
C33 C38 1.388(5) . ?
C33 C34 1.398(5) . ?
C33 B36 1.584(6) . ?
C34 C35 1.385(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.405(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.371(6) . ?
C37 C38 1.404(5) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
O13 N7 1.229(5) . ?
O14 N7 1.228(5) . ?
O15 B60 1.374(5) . ?
O15 H15A 0.8400 . ?
O16 B60 1.350(5) . ?
O16 H16A 0.8400 . ?
N7 C73 1.461(5) . ?
C73 C74 1.385(6) . ?
C73 C78 1.386(6) . ?
C74 C75 1.376(6) . ?
C74 H74 0.9500 . ?
C75 C76 1.406(5) . ?
C75 H75 0.9500 . ?
C76 C77 1.398(6) . ?
C76 B60 1.579(6) . ?
C77 C78 1.384(6) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
N3 C5 1.334(5) . ?
N3 C9 1.340(5) . ?
N4 C31 1.334(5) . ?
N4 C30 1.337(6) . ?
C5 C6 1.376(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.386(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.396(6) . ?
C7 C10 1.432(6) . ?
C8 C9 1.382(6) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.202(6) . ?
C11 C12 1.424(5) . ?
C12 C25 1.408(6) . ?
C12 C13 1.419(6) . ?
C13 C18 1.430(5) . ?
C13 C14 1.433(6) . ?
C14 C15 1.359(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.418(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.361(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.423(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.422(6) . ?
C19 C20 1.406(6) . ?
C19 C26 1.422(5) . ?
C20 C21 1.421(6) . ?
C20 C25 1.432(5) . ?
C21 C22 1.351(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.413(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.372(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.426(6) . ?
C24 H24 0.9500 . ?
C26 C27 1.200(6) . ?
C27 C28 1.437(5) . ?
C28 C32 1.375(6) . ?
C28 C29 1.390(6) . ?
C29 C30 1.380(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.386(6) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
N5 C49 1.340(5) . ?
N5 C45 1.350(5) . ?
N6 C71 1.337(5) . ?
N6 C70 1.341(5) . ?
C45 C46 1.374(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.384(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.401(6) . ?
C47 C50 1.434(5) . ?
C48 C49 1.379(6) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C51 1.191(6) . ?
C51 C52 1.424(5) . ?
C52 C65 1.416(5) . ?
C52 C53 1.418(6) . ?
C53 C54 1.425(6) . ?
C53 C58 1.437(5) . ?
C54 C55 1.361(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.412(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.367(6) . ?
C56 H56 0.9500 . ?
C57 C58 1.427(6) . ?
C57 H57 0.9500 . ?
C58 C59 1.411(5) . ?
C59 C60 1.422(6) . ?
C59 C66 1.434(5) . ?
C60 C61 1.422(5) . ?
C60 C65 1.424(5) . ?
C61 C62 1.354(6) . ?
C61 H61 0.9500 . ?
C62 C63 1.425(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.361(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.430(6) . ?
C64 H64 0.9500 . ?
C66 C67 1.201(6) . ?
C67 C68 1.430(5) . ?
C68 C72 1.399(5) . ?
C68 C69 1.404(6) . ?
C69 C70 1.377(6) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 C72 1.377(6) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl3A C1 Cl2 112.8(5) . . ?
Cl1 C1 Cl2 114.6(4) . . ?
Cl1 C1 Cl3 108.9(5) . . ?
Cl2 C1 Cl3 107.8(5) . . ?
Cl3A C1 Cl1A 113.1(4) . . ?
Cl2 C1 Cl1A 104.8(5) . . ?
Cl1 C1 H1A 108.5 . . ?
Cl2 C1 H1A 108.5 . . ?
Cl3 C1 H1A 108.5 . . ?
Cl3A C1 H1B 108.7 . . ?
Cl2 C1 H1B 108.7 . . ?
Cl1A C1 H1B 108.7 . . ?
Cl4A C2 Cl5A 111.8(7) . . ?
Cl6 C2 Cl5 112.1(4) . . ?
Cl6 C2 Cl4 111.1(4) . . ?
Cl5 C2 Cl4 108.2(4) . . ?
Cl4A C2 Cl6A 107.0(5) . . ?
Cl5A C2 Cl6A 111.0(5) . . ?
Cl6 C2 H2A 108.4 . . ?
Cl5 C2 H2A 108.4 . . ?
Cl4 C2 H2A 108.4 . . ?
Cl4A C2 H2B 109.0 . . ?
Cl5A C2 H2B 109.0 . . ?
Cl6A C2 H2B 109.0 . . ?
Cl8A C3 Cl7A 133.0(6) . . ?
Cl7 C3 Cl9 115.8(4) . . ?
Cl7 C3 Cl8 105.4(3) . . ?
Cl9 C3 Cl8 105.1(3) . . ?
Cl8A C3 Cl9A 101.6(5) . . ?
Cl7A C3 Cl9A 100.1(5) . . ?
Cl7 C3 H3A 110.1 . . ?
Cl9 C3 H3A 110.1 . . ?
Cl8 C3 H3A 110.1 . . ?
Cl8A C3 H3B 106.5 . . ?
Cl7A C3 H3B 106.5 . . ?
Cl9A C3 H3B 106.5 . . ?
Cl10 C4 Cl12 108.5(4) . . ?
Cl10 C4 Cl11 110.4(4) . . ?
Cl12 C4 Cl11 112.8(4) . . ?
Cl10 C4 H4 108.4 . . ?
Cl12 C4 H4 108.4 . . ?
Cl11 C4 H4 108.4 . . ?
B48 O1 H1 109.5 . . ?
B48 O2 H2 109.5 . . ?
O4 N1 O3 124.2(4) . . ?
O4 N1 C42 118.6(4) . . ?
O3 N1 C42 117.2(4) . . ?
C44 C39 C40 117.1(4) . . ?
C44 C39 B48 121.7(4) . . ?
C40 C39 B48 121.2(3) . . ?
C41 C40 C39 122.0(4) . . ?
C41 C40 H40 119.0 . . ?
C39 C40 H40 119.0 . . ?
C42 C41 C40 117.5(4) . . ?
C42 C41 H41 121.3 . . ?
C40 C41 H41 121.3 . . ?
C41 C42 C43 123.6(4) . . ?
C41 C42 N1 118.3(4) . . ?
C43 C42 N1 118.1(4) . . ?
C42 C43 C44 116.9(4) . . ?
C42 C43 H43 121.5 . . ?
C44 C43 H43 121.5 . . ?
C43 C44 C39 123.0(4) . . ?
C43 C44 H44 118.5 . . ?
C39 C44 H44 118.5 . . ?
O1 B48 O2 119.2(4) . . ?
O1 B48 C39 123.0(4) . . ?
O2 B48 C39 117.7(4) . . ?
B24 O7 H7 109.5 . . ?
B24 O8 H8A 109.5 . . ?
O6 N2 O5 124.8(4) . . ?
O6 N2 C83 117.7(4) . . ?
O5 N2 C83 117.5(4) . . ?
C80 C79 C83 118.0(4) . . ?
C80 C79 H79 121.0 . . ?
C83 C79 H79 121.0 . . ?
C79 C80 C84 121.0(4) . . ?
C79 C80 H80 119.5 . . ?
C84 C80 H80 119.5 . . ?
C84 C81 C82 121.8(4) . . ?
C84 C81 H81 119.1 . . ?
C82 C81 H81 119.1 . . ?
C83 C82 C81 118.1(4) . . ?
C83 C82 H82 120.9 . . ?
C81 C82 H82 120.9 . . ?
C82 C83 C79 122.8(4) . . ?
C82 C83 N2 119.3(4) . . ?
C79 C83 N2 117.8(4) . . ?
C81 C84 C80 118.2(4) . . ?
C81 C84 B24 121.5(4) . . ?
C80 C84 B24 120.3(3) . . ?
O8 B24 O7 118.7(4) . . ?
O8 B24 C84 123.9(4) . . ?
O7 B24 C84 117.5(3) . . ?
B36 O9 H9A 109.5 . . ?
B36 O10 H10 109.5 . . ?
O11 N39 O12 123.6(4) . . ?
O11 N39 C36 117.7(4) . . ?
O12 N39 C36 118.7(4) . . ?
C38 C33 C34 118.8(4) . . ?
C38 C33 B36 121.1(3) . . ?
C34 C33 B36 120.2(4) . . ?
C35 C34 C33 121.7(4) . . ?
C35 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
C34 C35 C36 117.1(4) . . ?
C34 C35 H35 121.4 . . ?
C36 C35 H35 121.4 . . ?
C37 C36 C35 123.4(4) . . ?
C37 C36 N39 118.1(4) . . ?
C35 C36 N39 118.5(4) . . ?
C36 C37 C38 117.5(4) . . ?
C36 C37 H37 121.2 . . ?
C38 C37 H37 121.2 . . ?
C33 C38 C37 121.4(4) . . ?
C33 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
O9 B36 O10 118.8(4) . . ?
O9 B36 C33 124.1(3) . . ?
O10 B36 C33 117.1(4) . . ?
B60 O15 H15A 109.5 . . ?
B60 O16 H16A 109.5 . . ?
O14 N7 O13 123.3(4) . . ?
O14 N7 C73 118.2(4) . . ?
O13 N7 C73 118.5(4) . . ?
C74 C73 C78 122.3(4) . . ?
C74 C73 N7 118.5(4) . . ?
C78 C73 N7 119.1(4) . . ?
C75 C74 C73 117.9(4) . . ?
C75 C74 H74 121.0 . . ?
C73 C74 H74 121.0 . . ?
C74 C75 C76 122.3(4) . . ?
C74 C75 H75 118.9 . . ?
C76 C75 H75 118.9 . . ?
C77 C76 C75 117.5(4) . . ?
C77 C76 B60 120.9(4) . . ?
C75 C76 B60 121.6(3) . . ?
C78 C77 C76 121.5(4) . . ?
C78 C77 H77 119.3 . . ?
C76 C77 H77 119.3 . . ?
C77 C78 C73 118.5(4) . . ?
C77 C78 H78 120.7 . . ?
C73 C78 H78 120.7 . . ?
O16 B60 O15 118.6(4) . . ?
O16 B60 C76 124.8(3) . . ?
O15 B60 C76 116.6(3) . . ?
C5 N3 C9 117.1(4) . . ?
C31 N4 C30 116.3(4) . . ?
N3 C5 C6 123.8(4) . . ?
N3 C5 H5 118.1 . . ?
C6 C5 H5 118.1 . . ?
C5 C6 C7 119.3(4) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C6 C7 C8 117.5(4) . . ?
C6 C7 C10 120.3(4) . . ?
C8 C7 C10 122.2(4) . . ?
C9 C8 C7 119.2(4) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
N3 C9 C8 123.2(4) . . ?
N3 C9 H9 118.4 . . ?
C8 C9 H9 118.4 . . ?
C11 C10 C7 175.4(5) . . ?
C10 C11 C12 178.1(5) . . ?
C25 C12 C13 121.1(3) . . ?
C25 C12 C11 120.5(4) . . ?
C13 C12 C11 118.4(4) . . ?
C12 C13 C18 119.2(4) . . ?
C12 C13 C14 122.0(4) . . ?
C18 C13 C14 118.8(4) . . ?
C15 C14 C13 120.3(4) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 121.2(4) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C17 C16 C15 119.9(4) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 121.4(4) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C19 C18 C17 122.0(4) . . ?
C19 C18 C13 119.5(4) . . ?
C17 C18 C13 118.5(4) . . ?
C20 C19 C26 119.5(4) . . ?
C20 C19 C18 121.1(3) . . ?
C26 C19 C18 119.4(4) . . ?
C19 C20 C21 122.2(4) . . ?
C19 C20 C25 119.3(4) . . ?
C21 C20 C25 118.4(4) . . ?
C22 C21 C20 121.4(4) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C23 120.5(4) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 120.5(4) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 120.3(4) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C12 C25 C24 121.3(4) . . ?
C12 C25 C20 119.8(4) . . ?
C24 C25 C20 118.8(4) . . ?
C27 C26 C19 177.7(4) . . ?
C26 C27 C28 174.4(4) . . ?
C32 C28 C29 118.1(4) . . ?
C32 C28 C27 120.0(4) . . ?
C29 C28 C27 121.9(4) . . ?
C30 C29 C28 118.8(4) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
N4 C30 C29 123.9(4) . . ?
N4 C30 H30 118.0 . . ?
C29 C30 H30 118.0 . . ?
N4 C31 C32 124.0(4) . . ?
N4 C31 H31 118.0 . . ?
C32 C31 H31 118.0 . . ?
C28 C32 C31 118.9(4) . . ?
C28 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C49 N5 C45 116.1(3) . . ?
C71 N6 C70 116.9(3) . . ?
N5 C45 C46 123.9(4) . . ?
N5 C45 H45 118.0 . . ?
C46 C45 H45 118.0 . . ?
C45 C46 C47 119.1(4) . . ?
C45 C46 H46 120.4 . . ?
C47 C46 H46 120.4 . . ?
C46 C47 C48 118.2(4) . . ?
C46 C47 C50 119.8(4) . . ?
C48 C47 C50 122.0(4) . . ?
C49 C48 C47 118.2(4) . . ?
C49 C48 H48 120.9 . . ?
C47 C48 H48 120.9 . . ?
N5 C49 C48 124.5(4) . . ?
N5 C49 H49 117.8 . . ?
C48 C49 H49 117.8 . . ?
C51 C50 C47 175.6(5) . . ?
C50 C51 C52 178.6(5) . . ?
C65 C52 C53 121.0(3) . . ?
C65 C52 C51 120.3(4) . . ?
C53 C52 C51 118.6(4) . . ?
C52 C53 C54 122.4(4) . . ?
C52 C53 C58 119.1(3) . . ?
C54 C53 C58 118.5(4) . . ?
C55 C54 C53 120.9(4) . . ?
C55 C54 H54 119.5 . . ?
C53 C54 H54 119.5 . . ?
C54 C55 C56 120.8(4) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 H55 119.6 . . ?
C57 C56 C55 120.3(4) . . ?
C57 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C56 C57 C58 120.9(4) . . ?
C56 C57 H57 119.6 . . ?
C58 C57 H57 119.6 . . ?
C59 C58 C57 122.0(4) . . ?
C59 C58 C53 119.4(4) . . ?
C57 C58 C53 118.6(4) . . ?
C58 C59 C60 121.6(3) . . ?
C58 C59 C66 120.1(4) . . ?
C60 C59 C66 118.4(4) . . ?
C61 C60 C59 122.1(4) . . ?
C61 C60 C65 119.1(4) . . ?
C59 C60 C65 118.8(4) . . ?
C62 C61 C60 120.7(4) . . ?
C62 C61 H61 119.6 . . ?
C60 C61 H61 119.6 . . ?
C61 C62 C63 120.4(4) . . ?
C61 C62 H62 119.8 . . ?
C63 C62 H62 119.8 . . ?
C64 C63 C62 120.6(4) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C63 C64 C65 120.3(4) . . ?
C63 C64 H64 119.9 . . ?
C65 C64 H64 119.9 . . ?
C52 C65 C60 120.1(4) . . ?
C52 C65 C64 121.1(4) . . ?
C60 C65 C64 118.8(4) . . ?
C67 C66 C59 178.2(4) . . ?
C66 C67 C68 175.9(4) . . ?
C72 C68 C69 118.1(3) . . ?
C72 C68 C67 119.9(4) . . ?
C69 C68 C67 121.9(4) . . ?
C70 C69 C68 118.0(4) . . ?
C70 C69 H69 121.0 . . ?
C68 C69 H69 121.0 . . ?
N6 C70 C69 124.4(4) . . ?
N6 C70 H70 117.8 . . ?
C69 C70 H70 117.8 . . ?
N6 C71 C72 123.8(4) . . ?
N6 C71 H71 118.1 . . ?
C72 C71 H71 118.1 . . ?
C71 C72 C68 118.8(4) . . ?
C71 C72 H72 120.6 . . ?
C68 C72 H72 120.6 . . ?

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
C44 C39 C40 C41 0.3(7) . . . . ?
B48 C39 C40 C41 -178.7(4) . . . . ?
C39 C40 C41 C42 -0.6(7) . . . . ?
C40 C41 C42 C43 0.2(7) . . . . ?
C40 C41 C42 N1 -178.8(4) . . . . ?
O4 N1 C42 C41 -3.2(7) . . . . ?
O3 N1 C42 C41 177.3(5) . . . . ?
O4 N1 C42 C43 177.8(5) . . . . ?
O3 N1 C42 C43 -1.7(7) . . . . ?
C41 C42 C43 C44 0.5(7) . . . . ?
N1 C42 C43 C44 179.4(4) . . . . ?
C42 C43 C44 C39 -0.8(7) . . . . ?
C40 C39 C44 C43 0.4(7) . . . . ?
B48 C39 C44 C43 179.4(4) . . . . ?
C44 C39 B48 O1 2.7(7) . . . . ?
C40 C39 B48 O1 -178.3(4) . . . . ?
C44 C39 B48 O2 -177.2(4) . . . . ?
C40 C39 B48 O2 1.7(6) . . . . ?
C83 C79 C80 C84 -0.3(7) . . . . ?
C84 C81 C82 C83 1.3(7) . . . . ?
C81 C82 C83 C79 -0.3(7) . . . . ?
C81 C82 C83 N2 -178.2(4) . . . . ?
C80 C79 C83 C82 -0.2(7) . . . . ?
C80 C79 C83 N2 177.8(4) . . . . ?
O6 N2 C83 C82 -178.2(4) . . . . ?
O5 N2 C83 C82 2.4(6) . . . . ?
O6 N2 C83 C79 3.7(6) . . . . ?
O5 N2 C83 C79 -175.7(4) . . . . ?
C82 C81 C84 C80 -1.8(6) . . . . ?
C82 C81 C84 B24 176.9(4) . . . . ?
C79 C80 C84 C81 1.2(6) . . . . ?
C79 C80 C84 B24 -177.5(4) . . . . ?
C81 C84 B24 O8 174.4(4) . . . . ?
C80 C84 B24 O8 -6.9(6) . . . . ?
C81 C84 B24 O7 -5.9(6) . . . . ?
C80 C84 B24 O7 172.7(4) . . . . ?
C38 C33 C34 C35 -0.4(7) . . . . ?
B36 C33 C34 C35 -178.9(4) . . . . ?
C33 C34 C35 C36 0.6(7) . . . . ?
C34 C35 C36 C37 -0.2(7) . . . . ?
C34 C35 C36 N39 -179.8(4) . . . . ?
O11 N39 C36 C37 6.7(6) . . . . ?
O12 N39 C36 C37 -172.7(4) . . . . ?
O11 N39 C36 C35 -173.7(4) . . . . ?
O12 N39 C36 C35 6.9(6) . . . . ?
C35 C36 C37 C38 -0.3(7) . . . . ?
N39 C36 C37 C38 179.3(4) . . . . ?
C34 C33 C38 C37 -0.1(6) . . . . ?
B36 C33 C38 C37 178.3(4) . . . . ?
C36 C37 C38 C33 0.5(6) . . . . ?
C38 C33 B36 O9 -1.3(6) . . . . ?
C34 C33 B36 O9 177.1(4) . . . . ?
C38 C33 B36 O10 177.4(4) . . . . ?
C34 C33 B36 O10 -4.2(6) . . . . ?
O14 N7 C73 C74 2.8(6) . . . . ?
O13 N7 C73 C74 -177.8(4) . . . . ?
O14 N7 C73 C78 -176.3(4) . . . . ?
O13 N7 C73 C78 3.1(6) . . . . ?
C78 C73 C74 C75 1.0(7) . . . . ?
N7 C73 C74 C75 -178.1(4) . . . . ?
C73 C74 C75 C76 -0.2(7) . . . . ?
C74 C75 C76 C77 -0.6(7) . . . . ?
C74 C75 C76 B60 178.8(4) . . . . ?
C75 C76 C77 C78 0.5(7) . . . . ?
B60 C76 C77 C78 -178.9(4) . . . . ?
C76 C77 C78 C73 0.2(7) . . . . ?
C74 C73 C78 C77 -1.0(7) . . . . ?
N7 C73 C78 C77 178.1(4) . . . . ?
C77 C76 B60 O16 177.5(4) . . . . ?
C75 C76 B60 O16 -1.9(7) . . . . ?
C77 C76 B60 O15 -2.7(6) . . . . ?
C75 C76 B60 O15 177.9(4) . . . . ?
C9 N3 C5 C6 0.2(7) . . . . ?
N3 C5 C6 C7 -0.3(7) . . . . ?
C5 C6 C7 C8 -0.1(7) . . . . ?
C5 C6 C7 C10 179.8(4) . . . . ?
C6 C7 C8 C9 0.5(7) . . . . ?
C10 C7 C8 C9 -179.4(4) . . . . ?
C5 N3 C9 C8 0.2(7) . . . . ?
C7 C8 C9 N3 -0.6(8) . . . . ?
C25 C12 C13 C18 0.6(6) . . . . ?
C11 C12 C13 C18 -179.3(4) . . . . ?
C25 C12 C13 C14 -179.7(4) . . . . ?
C11 C12 C13 C14 0.4(6) . . . . ?
C12 C13 C14 C15 -179.1(4) . . . . ?
C18 C13 C14 C15 0.7(6) . . . . ?
C13 C14 C15 C16 -0.3(7) . . . . ?
C14 C15 C16 C17 0.5(7) . . . . ?
C15 C16 C17 C18 -1.0(7) . . . . ?
C16 C17 C18 C19 -179.6(4) . . . . ?
C16 C17 C18 C13 1.3(6) . . . . ?
C12 C13 C18 C19 -0.5(6) . . . . ?
C14 C13 C18 C19 179.8(4) . . . . ?
C12 C13 C18 C17 178.6(4) . . . . ?
C14 C13 C18 C17 -1.1(6) . . . . ?
C17 C18 C19 C20 -179.1(4) . . . . ?
C13 C18 C19 C20 -0.1(6) . . . . ?
C17 C18 C19 C26 0.2(6) . . . . ?
C13 C18 C19 C26 179.3(4) . . . . ?
C26 C19 C20 C21 -0.4(6) . . . . ?
C18 C19 C20 C21 178.9(4) . . . . ?
C26 C19 C20 C25 -178.9(4) . . . . ?
C18 C19 C20 C25 0.5(6) . . . . ?
C19 C20 C21 C22 -178.6(4) . . . . ?
C25 C20 C21 C22 -0.1(6) . . . . ?
C20 C21 C22 C23 -0.4(7) . . . . ?
C21 C22 C23 C24 0.4(7) . . . . ?
C22 C23 C24 C25 0.3(7) . . . . ?
C13 C12 C25 C24 -179.8(4) . . . . ?
C11 C12 C25 C24 0.1(6) . . . . ?
C13 C12 C25 C20 -0.1(6) . . . . ?
C11 C12 C25 C20 179.7(4) . . . . ?
C23 C24 C25 C12 178.8(4) . . . . ?
C23 C24 C25 C20 -0.8(6) . . . . ?
C19 C20 C25 C12 -0.4(6) . . . . ?
C21 C20 C25 C12 -178.9(4) . . . . ?
C19 C20 C25 C24 179.2(4) . . . . ?
C21 C20 C25 C24 0.7(6) . . . . ?
C32 C28 C29 C30 1.0(7) . . . . ?
C27 C28 C29 C30 -177.8(4) . . . . ?
C31 N4 C30 C29 -0.1(7) . . . . ?
C28 C29 C30 N4 -0.9(7) . . . . ?
C30 N4 C31 C32 1.1(7) . . . . ?
C29 C28 C32 C31 0.0(7) . . . . ?
C27 C28 C32 C31 178.7(4) . . . . ?
N4 C31 C32 C28 -1.0(8) . . . . ?
C49 N5 C45 C46 -0.6(7) . . . . ?
N5 C45 C46 C47 0.0(8) . . . . ?
C45 C46 C47 C48 1.1(7) . . . . ?
C45 C46 C47 C50 -179.1(4) . . . . ?
C46 C47 C48 C49 -1.6(6) . . . . ?
C50 C47 C48 C49 178.6(4) . . . . ?
C45 N5 C49 C48 0.0(7) . . . . ?
C47 C48 C49 N5 1.1(7) . . . . ?
C65 C52 C53 C54 -179.3(4) . . . . ?
C51 C52 C53 C54 1.2(6) . . . . ?
C65 C52 C53 C58 0.1(6) . . . . ?
C51 C52 C53 C58 -179.3(4) . . . . ?
C52 C53 C54 C55 -179.8(4) . . . . ?
C58 C53 C54 C55 0.8(6) . . . . ?
C53 C54 C55 C56 -0.3(7) . . . . ?
C54 C55 C56 C57 0.0(7) . . . . ?
C55 C56 C57 C58 -0.3(7) . . . . ?
C56 C57 C58 C59 -179.5(4) . . . . ?
C56 C57 C58 C53 0.9(6) . . . . ?
C52 C53 C58 C59 -0.2(6) . . . . ?
C54 C53 C58 C59 179.3(4) . . . . ?
C52 C53 C58 C57 179.5(4) . . . . ?
C54 C53 C58 C57 -1.1(6) . . . . ?
C57 C58 C59 C60 -178.8(4) . . . . ?
C53 C58 C59 C60 0.8(6) . . . . ?
C57 C58 C59 C66 0.7(6) . . . . ?
C53 C58 C59 C66 -179.7(4) . . . . ?
C58 C59 C60 C61 179.6(4) . . . . ?
C66 C59 C60 C61 0.1(6) . . . . ?
C58 C59 C60 C65 -1.4(6) . . . . ?
C66 C59 C60 C65 179.1(4) . . . . ?
C59 C60 C61 C62 179.3(4) . . . . ?
C65 C60 C61 C62 0.4(6) . . . . ?
C60 C61 C62 C63 0.3(7) . . . . ?
C61 C62 C63 C64 -0.7(7) . . . . ?
C62 C63 C64 C65 0.5(7) . . . . ?
C53 C52 C65 C60 -0.7(6) . . . . ?
C51 C52 C65 C60 178.7(4) . . . . ?
C53 C52 C65 C64 -179.8(4) . . . . ?
C51 C52 C65 C64 -0.3(6) . . . . ?
C61 C60 C65 C52 -179.7(4) . . . . ?
C59 C60 C65 C52 1.3(6) . . . . ?
C61 C60 C65 C64 -0.6(6) . . . . ?
C59 C60 C65 C64 -179.6(4) . . . . ?
C63 C64 C65 C52 179.2(4) . . . . ?
C63 C64 C65 C60 0.2(6) . . . . ?
C72 C68 C69 C70 -0.7(6) . . . . ?
C67 C68 C69 C70 179.3(4) . . . . ?
C71 N6 C70 C69 0.8(7) . . . . ?
C68 C69 C70 N6 0.0(7) . . . . ?
C70 N6 C71 C72 -0.9(7) . . . . ?
N6 C71 C72 C68 0.2(7) . . . . ?
C69 C68 C72 C71 0.6(6) . . . . ?
C67 C68 C72 C71 -179.4(4) . . . . ?

_refine_diff_density_max         0.887
_refine_diff_density_min         -0.960
_refine_diff_density_rms         0.126

