# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_qhl
_database_code_depnum_ccdc_archive 'CCDC 2356518'
loop_
_audit_author_name
_audit_author_address
Qiu
;South China University of Technology
China
;
_audit_update_record             
;
2024-05-20 deposited with the CCDC.	2025-02-17 downloaded from the CCDC.
;
_audit_creation_date             2024-05-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56.89 H43.46 B3 N9, C7 H8'
_chemical_formula_sum            'C63.90 H51.47 B3 N9'
_chemical_formula_weight         977.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.3537(3)
_cell_length_b                   14.1448(4)
_cell_length_c                   19.2407(5)
_cell_angle_alpha                82.035(2)
_cell_angle_beta                 75.721(2)
_cell_angle_gamma                68.754(3)
_cell_volume                     2541.39(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12256
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.3270
_cell_measurement_theta_min      3.4150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1026
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27553
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         3.357
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     36.00  90.00   0.50    2.50    --    1.00  57.00 -90.00  108
  2  ω    -16.00  10.00   0.50    2.50    --    1.00 -72.00-150.00   52
  3  ω    -12.00  28.00   0.50    2.50    --    1.00  57.00 -90.00   80
  4  ω    -73.00  17.00   0.50   10.00    --    5.00 -38.00  30.00  180
  5  ω   -130.00 -87.00   0.50   10.00    -- -100.10 -19.00  30.00   86
  6  ω   -110.00 -82.00   0.50   10.00    -- -100.10  72.00-120.00   56
  7  ω   -114.00 -49.00   0.50   10.00    -- -100.10  38.00  60.00  130
  8  ω   -189.00-146.00   0.50   10.00    -- -100.10 -19.00  30.00   86
  9  ω   -113.00 -60.00   0.50   10.00    -- -100.10  72.00 150.00  106
 10  ω   -139.00-114.00   0.50   10.00    -- -100.10 -57.00  30.00   50
 11  ω    -62.00 -12.00   0.50   10.00    -- -100.10  72.00-120.00  100
 12  ω   -113.00 -39.00   0.50   10.00    -- -100.10  72.00 -90.00  148
 13  ω   -108.00 -65.00   0.50   10.00    -- -100.10  72.00 120.00   86
 14  ω   -188.00-157.00   0.50   10.00    -- -100.10 -57.00  30.00   62
 15  ω    -46.00 -15.00   0.50   10.00    -- -100.10  38.00  60.00   62
 16  ω   -189.00 -88.00   0.50   10.00    -- -100.10 -19.00  90.00  202
 17  ω   -112.00 -78.00   0.50   10.00    -- -100.10  72.00-150.00   68
 18  ω   -112.00 -31.00   0.50   10.00    -- -100.10  72.00-180.00  162
 19  ω    -78.00  -1.00   0.50    2.50    --   -1.00 -57.00 -30.00  154
 20  ω    -81.00 -56.00   0.50    2.50    --    1.00 -19.00-150.00   50
 21  ω    -80.00 -54.00   0.50    2.50    --    1.00 -57.00 150.00   52
 22  ω    -13.00  13.00   0.50    2.50    --    1.00 -57.00 150.00   52
 23  ω     -4.00  21.00   0.50   10.00    --    5.00  72.00-180.00   50
 24  ω   -147.00-101.00   0.50   10.00    -- -100.10 -72.00 150.00   92
 25  ω   -175.00-149.00   0.50   10.00    -- -100.10 -72.00 150.00   52
 26  ω    -70.00 -45.00   0.50   10.00    -- -100.10  72.00  30.00   50
 27  ω   -185.00-159.00   0.50   10.00    -- -100.10 -19.00  60.00   52
 28  ω   -177.00 -96.00   0.50   10.00    -- -100.10 -19.00   0.00  162
 29  ω   -114.00 -88.00   0.50   10.00    -- -100.10  72.00-120.00   52
 30  ω    -87.00 -61.00   0.50   10.00    -- -100.10  72.00-120.00   52
 31  ω   -114.00 -89.00   0.50   10.00    -- -100.10  72.00-150.00   50
 32  ω    -78.00 -25.00   0.50   10.00    -- -100.10  72.00-150.00  106
 33  ω    -91.00 -37.00   0.50   10.00    -- -100.10  72.00  90.00  108
 34  ω   -112.00 -61.00   0.50   10.00    -- -100.10  72.00  60.00  102
 35  ω    -95.00 -36.00   0.50   10.00    -- -100.10  72.00   0.00  118
 36  ω   -100.00 -74.00   0.50   10.00    -- -100.10  72.00 -30.00   52
 37  ω   -165.00-111.00   0.50   10.00    -- -100.10 -38.00 -30.00  108
 38  ω   -119.00 -90.00   0.50   10.00    -- -100.10 -19.00  60.00   58
 39  ω   -102.00 -89.50   0.50   10.00    -- -100.10  72.00  30.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1139839000
_diffrn_orient_matrix_UB_12      0.0442264000
_diffrn_orient_matrix_UB_13      -0.0426905000
_diffrn_orient_matrix_UB_21      -0.0970687000
_diffrn_orient_matrix_UB_22      0.0573198000
_diffrn_orient_matrix_UB_23      -0.0525510000
_diffrn_orient_matrix_UB_31      -0.0654253000
_diffrn_orient_matrix_UB_32      0.0919475000
_diffrn_orient_matrix_UB_33      0.0475601000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7758
_reflns_number_total             8899
_reflns_odcompleteness_completeness 98.18
_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 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         8899
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0592
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0737P)²+2.0727P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1585
_refine_ls_wR_factor_ref         0.1634
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H00K)=1-FVAR(1)
 Sof(C01V)=Sof(H01V)=FVAR(1)
 Sof(C01Z)=Sof(H01Z)=FVAR(2)
 Sof(C021)=Sof(H021)=FVAR(3)
 Sof(H00Q)=1-FVAR(4)
 Sof(C01X)=Sof(H01X)=FVAR(4)
3.a Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00K(H00K), C00L(H00L), C00N(H00N), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013),
 C014(H014), C015(H015), C016(H016), C017(H017), C018(H018), C019(H019),
 C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F),
 C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L),
 C01M(H01M), C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R), C01T(H01T),
 C01V(H01V), C01W(H01W), C01X(H01X), C01Y(H01Y), C01Z(H01Z), C020(H020),
 C021(H021), C023(H023), C024(H024)
3.b Idealised Me refined as rotating group:
 C025(H02A,H02B,H02C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N001 N 0.57572(18) 0.31333(12) 0.28876(9) 0.0233(4) Uani 1 1 d . . . . .
N002 N 0.41395(18) 0.36569(12) 0.40943(9) 0.0236(4) Uani 1 1 d . . . . .
N003 N 0.61644(19) -0.01211(13) 0.20788(9) 0.0265(4) Uani 1 1 d . . . . .
N004 N 0.69026(19) 0.26191(12) 0.17016(9) 0.0253(4) Uani 1 1 d . . . . .
N005 N 0.59662(18) 0.15143(12) 0.25582(9) 0.0235(4) Uani 1 1 d . . . . .
N006 N 0.7769(2) 0.39071(13) 0.08649(9) 0.0284(4) Uani 1 1 d . . . . .
N007 N 0.6823(2) 0.41359(13) 0.21081(9) 0.0284(4) Uani 1 1 d . . . . .
N008 N 0.48225(19) 0.20001(13) 0.36881(9) 0.0277(4) Uani 1 1 d . . . . .
N009 N 0.6997(2) 0.11200(14) 0.13539(10) 0.0336(4) Uani 1 1 d . . . . .
C00A C 0.5497(2) 0.22361(15) 0.30659(10) 0.0229(4) Uani 1 1 d . . . . .
C00B C 0.6519(2) 0.33030(15) 0.22169(10) 0.0239(4) Uani 1 1 d . . . . .
C00C C 0.4022(2) 0.27126(15) 0.41717(11) 0.0255(4) Uani 1 1 d . . . . .
C00D C 0.5096(2) 0.50178(15) 0.33341(10) 0.0251(4) Uani 1 1 d . . . . .
C00E C 0.7713(2) -0.01868(15) 0.29851(11) 0.0264(4) Uani 1 1 d . . . . .
C00F C 0.6614(2) 0.17222(15) 0.18770(11) 0.0253(4) Uani 1 1 d . . . . .
C00G C 0.7279(2) 0.44906(16) 0.14354(11) 0.0280(4) Uani 1 1 d . . . . .
C00H C 0.6837(2) 0.33192(15) 0.39386(11) 0.0252(4) Uani 1 1 d . . . . .
C00I C 0.3248(2) 0.43691(16) 0.45474(11) 0.0283(5) Uani 1 1 d . . . . .
H00I H 0.3330 0.5010 0.4486 0.034 Uiso 1 1 calc R . . . .
C00J C 0.4872(2) 0.01465(15) 0.33930(11) 0.0247(4) Uani 1 1 d . . . . .
C00K C 0.2207(2) 0.41872(17) 0.51048(11) 0.0294(5) Uani 1 1 d . . . . .
H00K H 0.1580 0.4704 0.5399 0.035 Uiso 0.272(11) 1 calc R . P A 2
C00L C 0.3036(2) 0.24751(17) 0.47369(11) 0.0311(5) Uani 1 1 d . . . . .
H00L H 0.2990 0.1824 0.4794 0.037 Uiso 1 1 calc R . . . .
C00M C 0.6622(2) 0.02861(16) 0.14311(11) 0.0302(5) Uani 1 1 d . . . . .
C00N C 0.5815(3) -0.09677(16) 0.21253(12) 0.0331(5) Uani 1 1 d . . . . .
H00N H 0.5539 -0.1255 0.2577 0.040 Uiso 1 1 calc R . . . .
C00O C 0.9631(2) 0.21876(16) 0.11801(11) 0.0298(5) Uani 1 1 d . . . . .
C00P C 0.7866(3) 0.23302(16) 0.02786(11) 0.0313(5) Uani 1 1 d . . . . .
C00Q C 0.2122(2) 0.32004(18) 0.52153(11) 0.0311(5) Uani 1 1 d . . . . .
H00Q H 0.1472 0.3042 0.5598 0.037 Uiso 0.298(11) 1 calc R . P B 2
C00R C 0.6683(2) 0.31648(17) 0.46843(12) 0.0328(5) Uani 1 1 d . . . . .
H00R H 0.5775 0.3357 0.4973 0.039 Uiso 1 1 calc R . . . .
C00S C 0.3481(2) 0.05713(17) 0.32935(12) 0.0318(5) Uani 1 1 d . . . . .
H00S H 0.3294 0.1026 0.2903 0.038 Uiso 1 1 calc R . . . .
C00T C 0.3991(2) 0.55240(17) 0.29749(12) 0.0331(5) Uani 1 1 d . . . . .
H00T H 0.3511 0.5155 0.2846 0.040 Uiso 1 1 calc R . . . .
C00U C 0.5092(2) -0.05246(17) 0.39884(12) 0.0330(5) Uani 1 1 d . . . . .
H00U H 0.6005 -0.0823 0.4073 0.040 Uiso 1 1 calc R . . . .
C00V C 0.5765(3) 0.56038(17) 0.35267(12) 0.0330(5) Uani 1 1 d . . . . .
H00V H 0.6503 0.5291 0.3767 0.040 Uiso 1 1 calc R . . . .
C00W C 0.8242(2) 0.30330(18) 0.35380(12) 0.0344(5) Uani 1 1 d . . . . .
H00W H 0.8396 0.3136 0.3041 0.041 Uiso 1 1 calc R . . . .
C00X C 0.8145(3) 0.43235(18) 0.01977(12) 0.0343(5) Uani 1 1 d . . . . .
H00X H 0.8462 0.3916 -0.0193 0.041 Uiso 1 1 calc R . . . .
C00Y C 0.8026(2) 0.00994(19) 0.35721(13) 0.0378(5) Uani 1 1 d . . . . .
H00Y H 0.7321 0.0597 0.3856 0.045 Uiso 1 1 calc R . . . .
C00Z C 0.7600(3) 0.59162(18) 0.06646(13) 0.0383(5) Uani 1 1 d . . . . .
H00Z H 0.7555 0.6590 0.0601 0.046 Uiso 1 1 calc R . . . .
C010 C 0.7199(3) 0.55121(17) 0.13354(12) 0.0358(5) Uani 1 1 d . . . . .
H010 H 0.6870 0.5916 0.1728 0.043 Uiso 1 1 calc R . . . .
C011 C 0.8937(3) 0.15718(19) -0.01242(12) 0.0381(5) Uani 1 1 d . . . . .
H011 H 0.9816 0.1291 0.0002 0.046 Uiso 1 1 calc R . . . .
C012 C 0.2372(3) 0.03375(18) 0.37569(14) 0.0384(5) Uani 1 1 d . . . . .
H012 H 0.1458 0.0630 0.3673 0.046 Uiso 1 1 calc R . . . .
C013 C 0.8077(3) 0.53121(18) 0.00780(12) 0.0375(5) Uani 1 1 d . . . . .
H013 H 0.8342 0.5575 -0.0384 0.045 Uiso 1 1 calc R . . . .
C014 C 0.9946(3) 0.14384(18) 0.17273(13) 0.0376(5) Uani 1 1 d . . . . .
H014 H 0.9214 0.1241 0.2018 0.045 Uiso 1 1 calc R . . . .
C015 C 0.5358(3) 0.66483(18) 0.33686(13) 0.0409(6) Uani 1 1 d . . . . .
H015 H 0.5819 0.7025 0.3504 0.049 Uiso 1 1 calc R . . . .
C016 C 1.0798(3) 0.24494(19) 0.07712(12) 0.0376(5) Uani 1 1 d . . . . .
H016 H 1.0650 0.2946 0.0399 0.045 Uiso 1 1 calc R . . . .
C017 C 0.5857(3) -0.14113(18) 0.15287(13) 0.0406(6) Uani 1 1 d . . . . .
H017 H 0.5600 -0.1986 0.1572 0.049 Uiso 1 1 calc R . . . .
C018 C 0.6580(3) 0.27441(19) 0.00547(13) 0.0387(5) Uani 1 1 d . . . . .
H018 H 0.5852 0.3268 0.0305 0.046 Uiso 1 1 calc R . . . .
C019 C 0.6683(3) -0.01568(19) 0.08036(13) 0.0431(6) Uani 1 1 d . . . . .
H019 H 0.6993 0.0119 0.0354 0.052 Uiso 1 1 calc R . . . .
C01A C 0.8830(3) -0.09077(19) 0.25727(14) 0.0423(6) Uani 1 1 d . . . . .
H01A H 0.8683 -0.1118 0.2171 0.051 Uiso 1 1 calc R . . . .
C01B C 0.3594(3) 0.65579(18) 0.28063(14) 0.0412(6) Uani 1 1 d . . . . .
H01B H 0.2874 0.6873 0.2555 0.049 Uiso 1 1 calc R . . . .
C01C C 0.9341(3) -0.0325(2) 0.37482(14) 0.0419(6) Uani 1 1 d . . . . .
H01C H 0.9500 -0.0116 0.4147 0.050 Uiso 1 1 calc R . . . .
C01D C 0.3980(3) -0.0761(2) 0.44609(14) 0.0435(6) Uani 1 1 d . . . . .
H01D H 0.4157 -0.1210 0.4856 0.052 Uiso 1 1 calc R . . . .
C01E C 0.7836(3) 0.2737(2) 0.50082(13) 0.0440(6) Uani 1 1 d . . . . .
H01E H 0.7690 0.2645 0.5506 0.053 Uiso 1 1 calc R . . . .
C01F C 0.9399(3) 0.2606(2) 0.38544(14) 0.0428(6) Uani 1 1 d . . . . .
H01F H 1.0312 0.2426 0.3571 0.051 Uiso 1 1 calc R . . . .
C01G C 0.4269(3) 0.71238(17) 0.30109(14) 0.0426(6) Uani 1 1 d . . . . .
H01G H 0.3990 0.7822 0.2908 0.051 Uiso 1 1 calc R . . . .
C01H C 1.0413(3) -0.1054(2) 0.33391(14) 0.0448(6) Uani 1 1 d . . . . .
H01H H 1.1290 -0.1359 0.3465 0.054 Uiso 1 1 calc R . . . .
C01I C 0.2622(3) -0.0333(2) 0.43466(14) 0.0428(6) Uani 1 1 d . . . . .
H01I H 0.1880 -0.0492 0.4661 0.051 Uiso 1 1 calc R . . . .
C01J C 0.9200(3) 0.2445(2) 0.45968(15) 0.0474(6) Uani 1 1 d . . . . .
H01J H 0.9974 0.2145 0.4813 0.057 Uiso 1 1 calc R . . . .
C01K C 1.1301(3) 0.0976(2) 0.18561(14) 0.0447(6) Uani 1 1 d . . . . .
H01K H 1.1460 0.0478 0.2226 0.054 Uiso 1 1 calc R . . . .
C01L C 0.6357(3) 0.2394(2) -0.05327(14) 0.0478(6) Uani 1 1 d . . . . .
H01L H 0.5485 0.2678 -0.0666 0.057 Uiso 1 1 calc R . . . .
C01M C 1.2154(3) 0.2000(2) 0.08992(13) 0.0424(6) Uani 1 1 d . . . . .
H01M H 1.2891 0.2203 0.0621 0.051 Uiso 1 1 calc R . . . .
B01N B 0.6162(3) 0.03353(17) 0.27980(12) 0.0247(5) Uani 1 1 d . . . . .
C01O C 0.6288(3) -0.0989(2) 0.08582(14) 0.0465(6) Uani 1 1 d . . . . .
H01O H 0.6309 -0.1273 0.0446 0.056 Uiso 1 1 calc R . . . .
C01P C 1.2413(3) 0.1247(2) 0.14418(14) 0.0444(6) Uani 1 1 d . . . . .
H01P H 1.3325 0.0930 0.1525 0.053 Uiso 1 1 calc R . . . .
C01Q C 0.8721(3) 0.1222(2) -0.07166(13) 0.0471(6) Uani 1 1 d . . . . .
H01Q H 0.9454 0.0712 -0.0978 0.056 Uiso 1 1 calc R . . . .
C01R C 1.0162(3) -0.1325(2) 0.27390(15) 0.0493(7) Uani 1 1 d . . . . .
H01R H 1.0892 -0.1793 0.2442 0.059 Uiso 1 1 calc R . . . .
B01S B 0.5498(3) 0.38186(17) 0.35501(12) 0.0245(5) Uani 1 1 d . . . . .
C01T C 0.7431(3) 0.1628(2) -0.09146(14) 0.0506(7) Uani 1 1 d . . . . .
H01T H 0.7285 0.1387 -0.1304 0.061 Uiso 1 1 calc R . . . .
B01U B 0.8075(3) 0.27079(18) 0.09909(13) 0.0282(5) Uani 1 1 d . . . . .
C01V C 0.1205(3) 0.4957(2) 0.55483(16) 0.0318(11) Uani 0.728(11) 1 d . . P A 1
H01V H 0.1227 0.5615 0.5468 0.038 Uiso 0.728(11) 1 calc R . P A 1
C01W C 1.2058(5) 0.5538(3) 0.15957(17) 0.0734(11) Uani 1 1 d . . . . .
H01W H 1.2275 0.6125 0.1436 0.088 Uiso 1 1 calc R . . . .
C01X C 0.1089(3) 0.2985(3) 0.58061(17) 0.0328(12) Uani 0.702(11) 1 d . . P A 1
H01X H 0.1051 0.2332 0.5901 0.039 Uiso 0.702(11) 1 calc R . P B 1
C01Y C 1.0395(5) 0.4703(3) 0.2113(2) 0.0739(10) Uani 1 1 d . . . . .
H01Y H 0.9465 0.4732 0.2304 0.089 Uiso 1 1 calc R . . . .
C01Z C 0.0208(3) 0.4747(3) 0.60915(17) 0.0363(11) Uani 0.726(10) 1 d . . P A 1
H01Z H -0.0452 0.5262 0.6377 0.044 Uiso 0.726(10) 1 calc R . P A 1
C020 C 1.2871(5) 0.3741(3) 0.1800(2) 0.0788(11) Uani 1 1 d . . . . .
H020 H 1.3597 0.3114 0.1785 0.095 Uiso 1 1 calc R . . . .
C021 C 0.0174(3) 0.3750(3) 0.62218(17) 0.0391(12) Uani 0.736(10) 1 d . . P A 1
H021 H -0.0496 0.3614 0.6604 0.047 Uiso 0.736(10) 1 calc R . P A 1
C022 C 1.0694(5) 0.5622(3) 0.1857(2) 0.0739(10) Uani 1 1 d . . . . .
C023 C 1.1448(5) 0.3808(3) 0.2078(2) 0.0789(11) Uani 1 1 d . . . . .
H023 H 1.1239 0.3219 0.2240 0.095 Uiso 1 1 calc R . . . .
C024 C 1.3167(5) 0.4600(4) 0.1556(2) 0.0911(13) Uani 1 1 d . . . . .
H024 H 1.4097 0.4568 0.1362 0.109 Uiso 1 1 calc R . . . .
C025 C 0.9557(6) 0.6590(3) 0.1882(3) 0.1100(17) Uani 1 1 d . . . . .
H02A H 0.9933 0.7126 0.1851 0.165 Uiso 1 1 calc GR . . . .
H02B H 0.8874 0.6615 0.2326 0.165 Uiso 1 1 calc GR . . . .
H02C H 0.9106 0.6672 0.1487 0.165 Uiso 1 1 calc GR . . . .


_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
N001 C00A 1.372(3) . ?
N001 C00B 1.376(3) . ?
N001 B01S 1.619(3) . ?
N002 C00C 1.369(3) . ?
N002 C00I 1.341(3) . ?
N002 B01S 1.602(3) . ?
N003 C00M 1.348(3) . ?
N003 C00N 1.357(3) . ?
N003 B01N 1.605(3) . ?
N004 C00B 1.367(3) . ?
N004 C00F 1.385(3) . ?
N004 B01U 1.613(3) . ?
N005 C00A 1.384(3) . ?
N005 C00F 1.363(3) . ?
N005 B01N 1.620(3) . ?
N006 C00G 1.348(3) . ?
N006 C00X 1.363(3) . ?
N006 B01U 1.604(3) . ?
N007 C00B 1.303(3) . ?
N007 C00G 1.357(3) . ?
N008 C00A 1.295(3) . ?
N008 C00C 1.357(3) . ?
N009 C00F 1.301(3) . ?
N009 C00M 1.349(3) . ?
C00C C00L 1.392(3) . ?
C00D C00T 1.400(3) . ?
C00D C00V 1.390(3) . ?
C00D B01S 1.613(3) . ?
C00E C00Y 1.396(3) . ?
C00E C01A 1.387(3) . ?
C00E B01N 1.614(3) . ?
C00G C010 1.405(3) . ?
C00H C00R 1.399(3) . ?
C00H C00W 1.408(3) . ?
C00H B01S 1.623(3) . ?
C00I H00I 0.9300 . ?
C00I C00K 1.390(3) . ?
C00J C00S 1.396(3) . ?
C00J C00U 1.391(3) . ?
C00J B01N 1.608(3) . ?
C00K H00K 0.9300 . ?
C00K C00Q 1.414(3) . ?
C00K C01V 1.411(4) . ?
C00L H00L 0.9300 . ?
C00L C00Q 1.387(3) . ?
C00M C019 1.413(3) . ?
C00N H00N 0.9300 . ?
C00N C017 1.367(3) . ?
C00O C014 1.395(3) . ?
C00O C016 1.411(3) . ?
C00O B01U 1.621(3) . ?
C00P C011 1.388(3) . ?
C00P C018 1.396(3) . ?
C00P B01U 1.626(3) . ?
C00Q H00Q 0.9300 . ?
C00Q C01X 1.439(4) . ?
C00R H00R 0.9300 . ?
C00R C01E 1.385(3) . ?
C00S H00S 0.9300 . ?
C00S C012 1.382(3) . ?
C00T H00T 0.9300 . ?
C00T C01B 1.383(3) . ?
C00U H00U 0.9300 . ?
C00U C01D 1.394(3) . ?
C00V H00V 0.9300 . ?
C00V C015 1.393(3) . ?
C00W H00W 0.9300 . ?
C00W C01F 1.380(3) . ?
C00X H00X 0.9300 . ?
C00X C013 1.364(3) . ?
C00Y H00Y 0.9300 . ?
C00Y C01C 1.381(3) . ?
C00Z H00Z 0.9300 . ?
C00Z C010 1.367(3) . ?
C00Z C013 1.391(3) . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C011 C01Q 1.399(3) . ?
C012 H012 0.9300 . ?
C012 C01I 1.387(4) . ?
C013 H013 0.9300 . ?
C014 H014 0.9300 . ?
C014 C01K 1.386(4) . ?
C015 H015 0.9300 . ?
C015 C01G 1.379(4) . ?
C016 H016 0.9300 . ?
C016 C01M 1.384(4) . ?
C017 H017 0.9300 . ?
C017 C01O 1.384(4) . ?
C018 H018 0.9300 . ?
C018 C01L 1.394(4) . ?
C019 H019 0.9300 . ?
C019 C01O 1.363(3) . ?
C01A H01A 0.9300 . ?
C01A C01R 1.388(4) . ?
C01B H01B 0.9300 . ?
C01B C01G 1.383(4) . ?
C01C H01C 0.9300 . ?
C01C C01H 1.371(4) . ?
C01D H01D 0.9300 . ?
C01D C01I 1.374(4) . ?
C01E H01E 0.9300 . ?
C01E C01J 1.382(4) . ?
C01F H01F 0.9300 . ?
C01F C01J 1.391(4) . ?
C01G H01G 0.9300 . ?
C01H H01H 0.9300 . ?
C01H C01R 1.375(4) . ?
C01I H01I 0.9300 . ?
C01J H01J 0.9300 . ?
C01K H01K 0.9300 . ?
C01K C01P 1.375(4) . ?
C01L H01L 0.9300 . ?
C01L C01T 1.376(4) . ?
C01M H01M 0.9300 . ?
C01M C01P 1.385(4) . ?
C01O H01O 0.9300 . ?
C01P H01P 0.9300 . ?
C01Q H01Q 0.9300 . ?
C01Q C01T 1.376(4) . ?
C01R H01R 0.9300 . ?
C01T H01T 0.9300 . ?
C01V H01V 0.9300 . ?
C01V C01Z 1.360(4) . ?
C01W H01W 0.9300 . ?
C01W C022 1.344(6) . ?
C01W C024 1.402(6) . ?
C01X H01X 0.9300 . ?
C01X C021 1.353(5) . ?
C01Y H01Y 0.9300 . ?
C01Y C022 1.437(5) . ?
C01Y C023 1.335(5) . ?
C01Z H01Z 0.9300 . ?
C01Z C021 1.409(5) . ?
C020 H020 0.9300 . ?
C020 C023 1.410(6) . ?
C020 C024 1.354(6) . ?
C021 H021 0.9300 . ?
C022 C025 1.444(6) . ?
C023 H023 0.9300 . ?
C024 H024 0.9300 . ?
C025 H02A 0.9600 . ?
C025 H02B 0.9600 . ?
C025 H02C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00A N001 C00B 120.40(17) . . ?
C00A N001 B01S 116.09(15) . . ?
C00B N001 B01S 121.60(16) . . ?
C00C N002 B01S 118.34(16) . . ?
C00I N002 C00C 119.42(17) . . ?
C00I N002 B01S 121.45(17) . . ?
C00M N003 C00N 120.14(18) . . ?
C00M N003 B01N 120.00(17) . . ?
C00N N003 B01N 119.64(17) . . ?
C00B N004 C00F 119.46(17) . . ?
C00B N004 B01U 118.24(16) . . ?
C00F N004 B01U 119.69(16) . . ?
C00A N005 B01N 120.83(15) . . ?
C00F N005 C00A 119.76(16) . . ?
C00F N005 B01N 117.25(16) . . ?
C00G N006 C00X 119.48(18) . . ?
C00G N006 B01U 119.47(17) . . ?
C00X N006 B01U 120.66(17) . . ?
C00B N007 C00G 121.32(18) . . ?
C00A N008 C00C 121.57(17) . . ?
C00F N009 C00M 121.21(18) . . ?
N001 C00A N005 119.51(17) . . ?
N008 C00A N001 124.68(18) . . ?
N008 C00A N005 115.81(17) . . ?
N004 C00B N001 119.92(17) . . ?
N007 C00B N001 116.73(18) . . ?
N007 C00B N004 123.35(18) . . ?
N002 C00C C00L 120.43(18) . . ?
N008 C00C N002 121.11(18) . . ?
N008 C00C C00L 118.43(18) . . ?
C00T C00D B01S 120.66(19) . . ?
C00V C00D C00T 117.05(19) . . ?
C00V C00D B01S 122.20(19) . . ?
C00Y C00E B01N 120.94(18) . . ?
C01A C00E C00Y 115.3(2) . . ?
C01A C00E B01N 123.7(2) . . ?
N005 C00F N004 120.56(17) . . ?
N009 C00F N004 115.53(18) . . ?
N009 C00F N005 123.91(19) . . ?
N006 C00G N007 122.37(19) . . ?
N006 C00G C010 119.49(19) . . ?
N007 C00G C010 118.12(19) . . ?
C00R C00H C00W 115.7(2) . . ?
C00R C00H B01S 122.97(19) . . ?
C00W C00H B01S 121.36(18) . . ?
N002 C00I H00I 118.7 . . ?
N002 C00I C00K 122.6(2) . . ?
C00K C00I H00I 118.7 . . ?
C00S C00J B01N 120.86(18) . . ?
C00U C00J C00S 116.61(19) . . ?
C00U C00J B01N 122.18(19) . . ?
C00I C00K H00K 120.7 . . ?
C00I C00K C00Q 118.59(19) . . ?
C00I C00K C01V 122.5(2) . . ?
C00Q C00K H00K 120.7 . . ?
C01V C00K C00Q 118.9(2) . . ?
C00C C00L H00L 119.7 . . ?
C00Q C00L C00C 120.7(2) . . ?
C00Q C00L H00L 119.7 . . ?
N003 C00M N009 122.61(19) . . ?
N003 C00M C019 119.2(2) . . ?
N009 C00M C019 118.1(2) . . ?
N003 C00N H00N 119.0 . . ?
N003 C00N C017 122.0(2) . . ?
C017 C00N H00N 119.0 . . ?
C014 C00O C016 114.8(2) . . ?
C014 C00O B01U 124.1(2) . . ?
C016 C00O B01U 120.99(19) . . ?
C011 C00P C018 117.0(2) . . ?
C011 C00P B01U 121.9(2) . . ?
C018 C00P B01U 121.1(2) . . ?
C00K C00Q H00Q 120.9 . . ?
C00K C00Q C01X 119.5(2) . . ?
C00L C00Q C00K 118.1(2) . . ?
C00L C00Q H00Q 120.9 . . ?
C00L C00Q C01X 122.3(2) . . ?
C00H C00R H00R 118.8 . . ?
C01E C00R C00H 122.3(2) . . ?
C01E C00R H00R 118.8 . . ?
C00J C00S H00S 118.9 . . ?
C012 C00S C00J 122.2(2) . . ?
C012 C00S H00S 118.9 . . ?
C00D C00T H00T 119.1 . . ?
C01B C00T C00D 121.7(2) . . ?
C01B C00T H00T 119.1 . . ?
C00J C00U H00U 119.2 . . ?
C00J C00U C01D 121.6(2) . . ?
C01D C00U H00U 119.2 . . ?
C00D C00V H00V 119.2 . . ?
C00D C00V C015 121.6(2) . . ?
C015 C00V H00V 119.2 . . ?
C00H C00W H00W 118.7 . . ?
C01F C00W C00H 122.6(2) . . ?
C01F C00W H00W 118.7 . . ?
N006 C00X H00X 118.6 . . ?
N006 C00X C013 122.8(2) . . ?
C013 C00X H00X 118.6 . . ?
C00E C00Y H00Y 118.6 . . ?
C01C C00Y C00E 122.7(2) . . ?
C01C C00Y H00Y 118.6 . . ?
C010 C00Z H00Z 120.2 . . ?
C010 C00Z C013 119.5(2) . . ?
C013 C00Z H00Z 120.2 . . ?
C00G C010 H010 119.8 . . ?
C00Z C010 C00G 120.4(2) . . ?
C00Z C010 H010 119.8 . . ?
C00P C011 H011 119.4 . . ?
C00P C011 C01Q 121.3(3) . . ?
C01Q C011 H011 119.4 . . ?
C00S C012 H012 120.0 . . ?
C00S C012 C01I 120.0(2) . . ?
C01I C012 H012 120.0 . . ?
C00X C013 C00Z 118.2(2) . . ?
C00X C013 H013 120.9 . . ?
C00Z C013 H013 120.9 . . ?
C00O C014 H014 118.6 . . ?
C01K C014 C00O 122.8(2) . . ?
C01K C014 H014 118.6 . . ?
C00V C015 H015 120.0 . . ?
C01G C015 C00V 120.0(2) . . ?
C01G C015 H015 120.0 . . ?
C00O C016 H016 118.6 . . ?
C01M C016 C00O 122.9(2) . . ?
C01M C016 H016 118.6 . . ?
C00N C017 H017 120.6 . . ?
C00N C017 C01O 118.7(2) . . ?
C01O C017 H017 120.6 . . ?
C00P C018 H018 119.0 . . ?
C01L C018 C00P 121.9(2) . . ?
C01L C018 H018 119.0 . . ?
C00M C019 H019 120.0 . . ?
C01O C019 C00M 120.0(2) . . ?
C01O C019 H019 120.0 . . ?
C00E C01A H01A 118.9 . . ?
C00E C01A C01R 122.3(2) . . ?
C01R C01A H01A 118.9 . . ?
C00T C01B H01B 120.0 . . ?
C00T C01B C01G 120.0(2) . . ?
C01G C01B H01B 120.0 . . ?
C00Y C01C H01C 119.8 . . ?
C01H C01C C00Y 120.4(2) . . ?
C01H C01C H01C 119.8 . . ?
C00U C01D H01D 119.8 . . ?
C01I C01D C00U 120.4(2) . . ?
C01I C01D H01D 119.8 . . ?
C00R C01E H01E 119.8 . . ?
C01J C01E C00R 120.4(2) . . ?
C01J C01E H01E 119.8 . . ?
C00W C01F H01F 120.0 . . ?
C00W C01F C01J 120.0(2) . . ?
C01J C01F H01F 120.0 . . ?
C015 C01G C01B 119.7(2) . . ?
C015 C01G H01G 120.2 . . ?
C01B C01G H01G 120.2 . . ?
C01C C01H H01H 120.7 . . ?
C01C C01H C01R 118.5(2) . . ?
C01R C01H H01H 120.7 . . ?
C012 C01I H01I 120.4 . . ?
C01D C01I C012 119.2(2) . . ?
C01D C01I H01I 120.4 . . ?
C01E C01J C01F 119.0(2) . . ?
C01E C01J H01J 120.5 . . ?
C01F C01J H01J 120.5 . . ?
C014 C01K H01K 119.7 . . ?
C01P C01K C014 120.6(2) . . ?
C01P C01K H01K 119.7 . . ?
C018 C01L H01L 120.1 . . ?
C01T C01L C018 119.8(3) . . ?
C01T C01L H01L 120.1 . . ?
C016 C01M H01M 120.0 . . ?
C016 C01M C01P 119.9(2) . . ?
C01P C01M H01M 120.0 . . ?
N003 B01N N005 103.33(15) . . ?
N003 B01N C00E 108.74(17) . . ?
N003 B01N C00J 105.67(16) . . ?
C00E B01N N005 107.11(16) . . ?
C00J B01N N005 115.32(17) . . ?
C00J B01N C00E 115.79(17) . . ?
C017 C01O H01O 120.1 . . ?
C019 C01O C017 119.9(2) . . ?
C019 C01O H01O 120.1 . . ?
C01K C01P C01M 118.9(2) . . ?
C01K C01P H01P 120.5 . . ?
C01M C01P H01P 120.5 . . ?
C011 C01Q H01Q 119.8 . . ?
C01T C01Q C011 120.4(2) . . ?
C01T C01Q H01Q 119.8 . . ?
C01A C01R H01R 119.7 . . ?
C01H C01R C01A 120.6(2) . . ?
C01H C01R H01R 119.7 . . ?
N001 B01S C00H 108.03(16) . . ?
N002 B01S N001 103.56(15) . . ?
N002 B01S C00D 107.39(16) . . ?
N002 B01S C00H 107.63(16) . . ?
C00D B01S N001 113.84(16) . . ?
C00D B01S C00H 115.55(17) . . ?
C01L C01T C01Q 119.6(2) . . ?
C01L C01T H01T 120.2 . . ?
C01Q C01T H01T 120.2 . . ?
N004 B01U C00O 108.42(17) . . ?
N004 B01U C00P 113.36(18) . . ?
N006 B01U N004 103.43(16) . . ?
N006 B01U C00O 107.60(17) . . ?
N006 B01U C00P 106.99(17) . . ?
C00O B01U C00P 116.12(18) . . ?
C00K C01V H01V 119.6 . . ?
C01Z C01V C00K 120.7(3) . . ?
C01Z C01V H01V 119.6 . . ?
C022 C01W H01W 118.7 . . ?
C022 C01W C024 122.5(4) . . ?
C024 C01W H01W 118.7 . . ?
C00Q C01X H01X 120.6 . . ?
C021 C01X C00Q 118.8(3) . . ?
C021 C01X H01X 120.6 . . ?
C022 C01Y H01Y 119.9 . . ?
C023 C01Y H01Y 119.9 . . ?
C023 C01Y C022 120.2(4) . . ?
C01V C01Z H01Z 120.0 . . ?
C01V C01Z C021 120.1(3) . . ?
C021 C01Z H01Z 120.0 . . ?
C023 C020 H020 120.4 . . ?
C024 C020 H020 120.4 . . ?
C024 C020 C023 119.1(4) . . ?
C01X C021 C01Z 121.9(3) . . ?
C01X C021 H021 119.1 . . ?
C01Z C021 H021 119.1 . . ?
C01W C022 C01Y 117.5(4) . . ?
C01W C022 C025 122.1(4) . . ?
C01Y C022 C025 120.4(4) . . ?
C01Y C023 C020 121.2(4) . . ?
C01Y C023 H023 119.4 . . ?
C020 C023 H023 119.4 . . ?
C01W C024 H024 120.3 . . ?
C020 C024 C01W 119.4(4) . . ?
C020 C024 H024 120.3 . . ?
C022 C025 H02A 109.5 . . ?
C022 C025 H02B 109.5 . . ?
C022 C025 H02C 109.5 . . ?
H02A C025 H02B 109.5 . . ?
H02A C025 H02C 109.5 . . ?
H02B C025 H02C 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
N002 C00C C00L C00Q 2.4(3) . . . . ?
N002 C00I C00K C00Q 2.6(3) . . . . ?
N002 C00I C00K C01V -175.3(2) . . . . ?
N003 C00M C019 C01O -0.3(4) . . . . ?
N003 C00N C017 C01O 0.9(4) . . . . ?
N006 C00G C010 C00Z 0.6(4) . . . . ?
N006 C00X C013 C00Z -0.1(4) . . . . ?
N007 C00G C010 C00Z -177.8(2) . . . . ?
N008 C00C C00L C00Q -175.3(2) . . . . ?
N009 C00M C019 C01O -178.8(3) . . . . ?
C00A N001 C00B N004 6.4(3) . . . . ?
C00A N001 C00B N007 -174.47(18) . . . . ?
C00A N001 B01S N002 -36.6(2) . . . . ?
C00A N001 B01S C00D -152.89(18) . . . . ?
C00A N001 B01S C00H 77.3(2) . . . . ?
C00A N005 C00F N004 4.8(3) . . . . ?
C00A N005 C00F N009 -175.0(2) . . . . ?
C00A N005 B01N N003 160.70(17) . . . . ?
C00A N005 B01N C00E -84.6(2) . . . . ?
C00A N005 B01N C00J 45.9(3) . . . . ?
C00A N008 C00C N002 -14.7(3) . . . . ?
C00A N008 C00C C00L 162.9(2) . . . . ?
C00B N001 C00A N005 -2.1(3) . . . . ?
C00B N001 C00A N008 178.20(19) . . . . ?
C00B N001 B01S N002 159.08(17) . . . . ?
C00B N001 B01S C00D 42.8(3) . . . . ?
C00B N001 B01S C00H -87.0(2) . . . . ?
C00B N004 C00F N005 -0.6(3) . . . . ?
C00B N004 C00F N009 179.17(19) . . . . ?
C00B N004 B01U N006 -33.9(2) . . . . ?
C00B N004 B01U C00O 80.1(2) . . . . ?
C00B N004 B01U C00P -149.39(18) . . . . ?
C00B N007 C00G N006 -16.3(3) . . . . ?
C00B N007 C00G C010 162.0(2) . . . . ?
C00C N002 C00I C00K 0.8(3) . . . . ?
C00C N002 B01S N001 37.9(2) . . . . ?
C00C N002 B01S C00D 158.69(17) . . . . ?
C00C N002 B01S C00H -76.3(2) . . . . ?
C00C N008 C00A N001 15.7(3) . . . . ?
C00C N008 C00A N005 -164.00(18) . . . . ?
C00C C00L C00Q C00K 1.0(3) . . . . ?
C00C C00L C00Q C01X -180.0(2) . . . . ?
C00D C00T C01B C01G -1.8(4) . . . . ?
C00D C00V C015 C01G -0.2(4) . . . . ?
C00E C00Y C01C C01H 0.6(4) . . . . ?
C00E C01A C01R C01H 1.8(4) . . . . ?
C00F N004 C00B N001 -5.0(3) . . . . ?
C00F N004 C00B N007 175.9(2) . . . . ?
C00F N004 B01U N006 164.49(17) . . . . ?
C00F N004 B01U C00O -81.5(2) . . . . ?
C00F N004 B01U C00P 49.0(3) . . . . ?
C00F N005 C00A N001 -3.4(3) . . . . ?
C00F N005 C00A N008 176.26(19) . . . . ?
C00F N005 B01N N003 -36.0(2) . . . . ?
C00F N005 B01N C00E 78.7(2) . . . . ?
C00F N005 B01N C00J -150.80(18) . . . . ?
C00F N009 C00M N003 -17.4(4) . . . . ?
C00F N009 C00M C019 161.1(2) . . . . ?
C00G N006 C00X C013 1.4(4) . . . . ?
C00G N006 B01U N004 32.2(2) . . . . ?
C00G N006 B01U C00O -82.5(2) . . . . ?
C00G N006 B01U C00P 152.10(19) . . . . ?
C00G N007 C00B N001 -165.05(19) . . . . ?
C00G N007 C00B N004 14.1(3) . . . . ?
C00H C00R C01E C01J 0.2(4) . . . . ?
C00H C00W C01F C01J -0.1(4) . . . . ?
C00I N002 C00C N008 174.34(19) . . . . ?
C00I N002 C00C C00L -3.3(3) . . . . ?
C00I N002 B01S N001 -152.32(17) . . . . ?
C00I N002 B01S C00D -31.6(2) . . . . ?
C00I N002 B01S C00H 93.4(2) . . . . ?
C00I C00K C00Q C00L -3.4(3) . . . . ?
C00I C00K C00Q C01X 177.6(2) . . . . ?
C00I C00K C01V C01Z -179.6(3) . . . . ?
C00J C00S C012 C01I 0.5(4) . . . . ?
C00J C00U C01D C01I 0.2(4) . . . . ?
C00K C00Q C01X C021 3.2(4) . . . . ?
C00K C01V C01Z C021 0.6(5) . . . . ?
C00L C00Q C01X C021 -175.8(3) . . . . ?
C00M N003 C00N C017 -2.6(3) . . . . ?
C00M N003 B01N N005 28.4(2) . . . . ?
C00M N003 B01N C00E -85.2(2) . . . . ?
C00M N003 B01N C00J 149.89(19) . . . . ?
C00M N009 C00F N004 -171.7(2) . . . . ?
C00M N009 C00F N005 8.1(3) . . . . ?
C00M C019 C01O C017 -1.4(4) . . . . ?
C00N N003 C00M N009 -179.3(2) . . . . ?
C00N N003 C00M C019 2.3(3) . . . . ?
C00N N003 B01N N005 -157.02(18) . . . . ?
C00N N003 B01N C00E 89.4(2) . . . . ?
C00N N003 B01N C00J -35.5(2) . . . . ?
C00N C017 C01O C019 1.1(4) . . . . ?
C00O C014 C01K C01P 0.3(4) . . . . ?
C00O C016 C01M C01P 1.0(4) . . . . ?
C00P C011 C01Q C01T 0.2(4) . . . . ?
C00P C018 C01L C01T -0.9(4) . . . . ?
C00Q C00K C01V C01Z 2.6(4) . . . . ?
C00Q C01X C021 C01Z 0.0(5) . . . . ?
C00R C00H C00W C01F 1.4(3) . . . . ?
C00R C00H B01S N001 -133.9(2) . . . . ?
C00R C00H B01S N002 -22.7(3) . . . . ?
C00R C00H B01S C00D 97.3(2) . . . . ?
C00R C01E C01J C01F 1.3(4) . . . . ?
C00S C00J C00U C01D 0.0(3) . . . . ?
C00S C00J B01N N003 -60.4(2) . . . . ?
C00S C00J B01N N005 53.0(3) . . . . ?
C00S C00J B01N C00E 179.21(18) . . . . ?
C00S C012 C01I C01D -0.2(4) . . . . ?
C00T C00D C00V C015 -0.1(3) . . . . ?
C00T C00D B01S N001 52.0(3) . . . . ?
C00T C00D B01S N002 -62.0(2) . . . . ?
C00T C00D B01S C00H 177.87(18) . . . . ?
C00T C01B C01G C015 1.5(4) . . . . ?
C00U C00J C00S C012 -0.4(3) . . . . ?
C00U C00J B01N N003 112.7(2) . . . . ?
C00U C00J B01N N005 -133.9(2) . . . . ?
C00U C00J B01N C00E -7.7(3) . . . . ?
C00U C01D C01I C012 -0.1(4) . . . . ?
C00V C00D C00T C01B 1.1(3) . . . . ?
C00V C00D B01S N001 -131.6(2) . . . . ?
C00V C00D B01S N002 114.4(2) . . . . ?
C00V C00D B01S C00H -5.7(3) . . . . ?
C00V C015 C01G C01B -0.5(4) . . . . ?
C00W C00H C00R C01E -1.4(3) . . . . ?
C00W C00H B01S N001 47.5(2) . . . . ?
C00W C00H B01S N002 158.77(19) . . . . ?
C00W C00H B01S C00D -81.3(2) . . . . ?
C00W C01F C01J C01E -1.3(4) . . . . ?
C00X N006 C00G N007 176.7(2) . . . . ?
C00X N006 C00G C010 -1.6(3) . . . . ?
C00X N006 B01U N004 -155.14(19) . . . . ?
C00X N006 B01U C00O 90.2(2) . . . . ?
C00X N006 B01U C00P -35.2(3) . . . . ?
C00Y C00E C01A C01R 0.9(4) . . . . ?
C00Y C00E B01N N003 177.57(19) . . . . ?
C00Y C00E B01N N005 66.5(2) . . . . ?
C00Y C00E B01N C00J -63.7(3) . . . . ?
C00Y C01C C01H C01R 2.1(4) . . . . ?
C010 C00Z C013 C00X -0.9(4) . . . . ?
C011 C00P C018 C01L 2.0(3) . . . . ?
C011 C00P B01U N004 -123.6(2) . . . . ?
C011 C00P B01U N006 123.1(2) . . . . ?
C011 C00P B01U C00O 3.0(3) . . . . ?
C011 C01Q C01T C01L 1.0(4) . . . . ?
C013 C00Z C010 C00G 0.7(4) . . . . ?
C014 C00O C016 C01M 0.1(3) . . . . ?
C014 C00O B01U N004 24.9(3) . . . . ?
C014 C00O B01U N006 136.1(2) . . . . ?
C014 C00O B01U C00P -104.1(2) . . . . ?
C014 C01K C01P C01M 0.8(4) . . . . ?
C016 C00O C014 C01K -0.7(3) . . . . ?
C016 C00O B01U N004 -157.40(19) . . . . ?
C016 C00O B01U N006 -46.2(3) . . . . ?
C016 C00O B01U C00P 73.6(3) . . . . ?
C016 C01M C01P C01K -1.4(4) . . . . ?
C018 C00P C011 C01Q -1.6(3) . . . . ?
C018 C00P B01U N004 55.0(3) . . . . ?
C018 C00P B01U N006 -58.3(3) . . . . ?
C018 C00P B01U C00O -178.44(19) . . . . ?
C018 C01L C01T C01Q -0.7(4) . . . . ?
C01A C00E C00Y C01C -2.0(4) . . . . ?
C01A C00E B01N N003 0.1(3) . . . . ?
C01A C00E B01N N005 -110.9(2) . . . . ?
C01A C00E B01N C00J 118.8(2) . . . . ?
C01C C01H C01R C01A -3.3(4) . . . . ?
B01N N003 C00M N009 -4.7(3) . . . . ?
B01N N003 C00M C019 176.9(2) . . . . ?
B01N N003 C00N C017 -177.2(2) . . . . ?
B01N N005 C00A N001 159.45(18) . . . . ?
B01N N005 C00A N008 -20.9(3) . . . . ?
B01N N005 C00F N004 -158.65(18) . . . . ?
B01N N005 C00F N009 21.6(3) . . . . ?
B01N C00E C00Y C01C -179.7(2) . . . . ?
B01N C00E C01A C01R 178.5(2) . . . . ?
B01N C00J C00S C012 173.1(2) . . . . ?
B01N C00J C00U C01D -173.3(2) . . . . ?
B01S N001 C00A N005 -166.65(17) . . . . ?
B01S N001 C00A N008 13.7(3) . . . . ?
B01S N001 C00B N004 170.00(18) . . . . ?
B01S N001 C00B N007 -10.8(3) . . . . ?
B01S N002 C00C N008 -15.7(3) . . . . ?
B01S N002 C00C C00L 166.67(19) . . . . ?
B01S N002 C00I C00K -168.85(19) . . . . ?
B01S C00D C00T C01B 177.7(2) . . . . ?
B01S C00D C00V C015 -176.6(2) . . . . ?
B01S C00H C00R C01E 179.9(2) . . . . ?
B01S C00H C00W C01F -179.9(2) . . . . ?
B01U N004 C00B N001 -166.60(18) . . . . ?
B01U N004 C00B N007 14.3(3) . . . . ?
B01U N004 C00F N005 160.75(19) . . . . ?
B01U N004 C00F N009 -19.4(3) . . . . ?
B01U N006 C00G N007 -10.5(3) . . . . ?
B01U N006 C00G C010 171.2(2) . . . . ?
B01U N006 C00X C013 -171.3(2) . . . . ?
B01U C00O C014 C01K 177.1(2) . . . . ?
B01U C00O C016 C01M -177.8(2) . . . . ?
B01U C00P C011 C01Q 177.0(2) . . . . ?
B01U C00P C018 C01L -176.7(2) . . . . ?
C01V C00K C00Q C00L 174.6(2) . . . . ?
C01V C00K C00Q C01X -4.5(4) . . . . ?
C01V C01Z C021 C01X -1.9(5) . . . . ?
C022 C01W C024 C020 -1.4(5) . . . . ?
C022 C01Y C023 C020 0.9(6) . . . . ?
C023 C01Y C022 C01W -1.0(5) . . . . ?
C023 C01Y C022 C025 178.9(4) . . . . ?
C023 C020 C024 C01W 1.2(5) . . . . ?
C024 C01W C022 C01Y 1.2(5) . . . . ?
C024 C01W C022 C025 -178.7(4) . . . . ?
C024 C020 C023 C01Y -1.0(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.117
_oxdiff_exptl_absorpt_empirical_full_min 0.900
####################################################################### 
# 
# 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_t3
_database_code_depnum_ccdc_archive 'CCDC 2356519'
loop_
_audit_author_name
_audit_author_address
Qiu
;South China University of Technology
China
;
_audit_update_record             
;
2024-05-20 deposited with the CCDC.	2025-02-17 downloaded from the CCDC.
;
_audit_creation_date             2024-05-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H46 B3 N9, 2(C7 H8)'
_chemical_formula_sum            'C76 H62 B3 N9'
_chemical_formula_weight         1133.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   12.2345(3)
_cell_length_b                   15.7381(4)
_cell_length_c                   18.3839(4)
_cell_angle_alpha                90.259(2)
_cell_angle_beta                 95.393(2)
_cell_angle_gamma                112.624(2)
_cell_volume                     3249.74(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12370
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.2000
_cell_measurement_theta_min      3.0450
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.959
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33917
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.186
_diffrn_reflns_theta_min         3.045
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00 -46.00   0.50    2.62    --   -1.00 -72.00 -30.00   72
  2  ω    -42.00  10.00   0.50    2.62    --   -1.00 -72.00 -30.00  104
  3  ω    -49.00  11.00   0.50    2.62    --   -1.00 -57.00 150.00  120
  4  ω    -12.00  52.00   0.50    2.62    --    1.00  72.00 150.00  128
  5  ω    -80.00 -12.00   0.50    2.62    --    1.00 -57.00  30.00  136
  6  ω    -88.00 -15.00   0.50    2.62    --    1.00 -38.00  90.00  146
  7  ω   -109.00 -83.00   0.50   10.47    -- -100.10  72.00   0.00   52
  8  ω    -87.00 -57.00   0.50   10.47    -- -100.10  72.00-180.00   60
  9  ω   -113.00 -79.00   0.50   10.47    -- -100.10  72.00  90.00   68
 10  ω   -106.00 -12.00   0.50   10.47    -- -100.10  19.00 -30.00  188
 11  ω   -114.00 -11.00   0.50   10.47    -- -100.10  72.00  60.00  206
 12  ω   -113.00 -54.00   0.50   10.47    -- -100.10  72.00-120.00  118
 13  ω   -113.00 -11.00   0.50   10.47    -- -100.10  72.00 -30.00  204
 14  ω   -189.00-151.00   0.50   10.47    -- -100.10 -57.00 -90.00   76
 15  ω   -114.00 -11.00   0.50   10.47    -- -100.10  19.00-120.00  206
 16  ω   -111.00 -12.00   0.50   10.47    -- -100.10  72.00 120.00  198
 17  ω   -114.00 -12.00   0.50   10.47    -- -100.10  57.00   0.00  204
 18  ω   -113.00 -25.00   0.50   10.47    -- -100.10  72.00-150.00  176
 19  ω    -42.00 -17.00   0.50   10.47    -- -100.10  72.00   0.00   50
 20  ω    -67.00 -42.00   0.50   10.47    -- -100.10  72.00  90.00   50
 21  ω   -113.00 -88.00   0.50   10.47    -- -100.10  72.00 -90.00   50
 22  ω    -91.00 -65.00   0.50   10.47    -- -100.10  72.00 150.00   52
 23  ω   -112.00 -79.00   0.50   10.47    -- -100.10  72.00 -60.00   66
 24  ω   -100.00 -75.00   0.50   10.47    -- -100.10  72.00  30.00   50
 25  ω   -180.00 -13.00   0.50   10.47    -- -100.10   0.00  60.00  334
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0141651000
_diffrn_orient_matrix_UB_12      0.0047975000
_diffrn_orient_matrix_UB_13      -0.0838592000
_diffrn_orient_matrix_UB_21      -0.0580521000
_diffrn_orient_matrix_UB_22      -0.1059803000
_diffrn_orient_matrix_UB_23      -0.0074146000
_diffrn_orient_matrix_UB_31      -0.1234557000
_diffrn_orient_matrix_UB_32      0.0036649000
_diffrn_orient_matrix_UB_33      0.0033999000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10060
_reflns_number_total             12536
_reflns_odcompleteness_completeness 98.25
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         12536
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0616
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1133P)²+1.7962P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1862
_refine_ls_wR_factor_ref         0.1965
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00L(H00L), C00M(H00M), C00N(H00N), C00P(H00P), C00R(H00R),
 C00S(H00S), C00T(H00T), C00W(H00W), C00Y(H00Y), C010(H010), C011(H011),
 C012(H012), C013(H013), C014(H014), C015(H015), C016(H016), C017(H017),
 C018(H018), C019(H019), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D),
 C01E(H01E), C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J),
 C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P),
 C01R(H01R), C01S(H01S), C01T(H01T), C01V(H01V), C01W(H01W), C01Y(H01Y),
 C01Z(H01Z), C020(H020), C023(H023), C024(H024), C025(H025), C026(H026),
 C028(H028), C029(H029), C02A(H02D), C02B(H02E), C02C(H02G), C02D(H02H),
 C02E(H02I), C02F(H02F)
2.b Idealised Me refined as rotating group:
 C02G(H02A,H02B,H02C), C02H(H02J,H02K,H02L)
;
_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
N001 N 0.13843(13) 0.31445(10) 0.61074(8) 0.0242(3) Uani 1 1 d . . . . .
N002 N 0.31746(14) 0.30779(11) 0.66724(9) 0.0257(3) Uani 1 1 d . . . . .
N003 N 0.08413(14) 0.43298(11) 0.65377(9) 0.0275(3) Uani 1 1 d . . . . .
N004 N 0.24876(13) 0.41911(11) 0.71080(9) 0.0258(3) Uani 1 1 d . . . . .
N005 N -0.04375(14) 0.33815(11) 0.55421(9) 0.0260(3) Uani 1 1 d . . . . .
N006 N 0.40294(14) 0.21422(11) 0.59671(9) 0.0280(3) Uani 1 1 d . . . . .
N007 N 0.20809(14) 0.21192(11) 0.56478(9) 0.0282(3) Uani 1 1 d . . . . .
N008 N 0.40103(15) 0.38395(12) 0.77638(9) 0.0308(4) Uani 1 1 d . . . . .
N009 N 0.37117(15) 0.51338(11) 0.82461(9) 0.0308(4) Uani 1 1 d . . . . .
C00A C 0.22399(16) 0.27648(12) 0.61402(10) 0.0244(4) Uani 1 1 d . . . . .
C00B C 0.15468(16) 0.38812(12) 0.65670(10) 0.0250(4) Uani 1 1 d . . . . .
C00C C 0.29832(16) 0.18558(13) 0.55072(11) 0.0274(4) Uani 1 1 d . . . . .
C00D C 0.32335(16) 0.37247(13) 0.72051(10) 0.0262(4) Uani 1 1 d . . . . .
C00E C 0.38091(18) 0.11311(13) 0.46654(11) 0.0295(4) Uani 1 1 d . . . . .
C00F C -0.00353(16) 0.20532(13) 0.49512(11) 0.0278(4) Uani 1 1 d . . . . .
C00G C -0.00548(17) 0.41501(13) 0.59900(11) 0.0272(4) Uani 1 1 d . . . . .
C00H C 0.43319(17) 0.45662(14) 0.82555(11) 0.0295(4) Uani 1 1 d . . . . .
C00I C -0.07012(16) 0.19599(13) 0.63414(11) 0.0279(4) Uani 1 1 d . . . . .
C00J C 0.28609(17) 0.13425(14) 0.48718(11) 0.0308(4) Uani 1 1 d . . . . .
H00J H 0.2141 0.1133 0.4576 0.037 Uiso 1 1 calc R U . . .
C00K C 0.48999(17) 0.14690(13) 0.51326(11) 0.0296(4) Uani 1 1 d . . . . .
C00L C 0.49489(17) 0.19634(14) 0.57733(11) 0.0306(4) Uani 1 1 d . . . . .
H00L H 0.5656 0.2180 0.6082 0.037 Uiso 1 1 calc R U . . .
C00M C -0.13359(17) 0.32424(14) 0.50000(11) 0.0310(4) Uani 1 1 d . . . . .
H00M H -0.1586 0.2716 0.4693 0.037 Uiso 1 1 calc R U . . .
C00N C 0.58807(18) 0.12716(14) 0.49441(12) 0.0316(4) Uani 1 1 d . . . . .
H00N H 0.6590 0.1482 0.5251 0.038 Uiso 1 1 calc R U . . .
C00O C 0.34376(18) 0.16307(14) 0.72558(11) 0.0313(4) Uani 1 1 d . . . . .
C00P C -0.16751(17) 0.20627(14) 0.66147(11) 0.0314(4) Uani 1 1 d . . . . .
H00P H -0.1937 0.2505 0.6422 0.038 Uiso 1 1 calc R U . . .
C00Q C 0.53998(18) 0.31975(14) 0.70494(11) 0.0324(4) Uani 1 1 d . . . . .
C00R C 0.53263(19) 0.47416(16) 0.87453(12) 0.0358(5) Uani 1 1 d . . . . .
H00R H 0.5735 0.4351 0.8743 0.043 Uiso 1 1 calc R U . . .
C00S C 0.37357(19) 0.06160(15) 0.40157(12) 0.0352(4) Uani 1 1 d . . . . .
H00S H 0.3032 0.0391 0.3704 0.042 Uiso 1 1 calc R U . . .
C00T C 0.05786(18) 0.25280(15) 0.43725(11) 0.0329(4) Uani 1 1 d . . . . .
H00T H 0.1042 0.3155 0.4441 0.039 Uiso 1 1 calc R U . . .
C00U C 0.24243(19) 0.58311(14) 0.74536(11) 0.0335(4) Uani 1 1 d . . . . .
C00V C 0.14340(19) 0.42987(15) 0.82664(11) 0.0342(4) Uani 1 1 d . . . . .
C00W C 0.4705(2) 0.04509(15) 0.38485(12) 0.0356(5) Uani 1 1 d . . . . .
H00W H 0.4654 0.0118 0.3419 0.043 Uiso 1 1 calc R U . . .
C00X C 0.5089(2) 0.60770(15) 0.92283(12) 0.0385(5) Uani 1 1 d . . . . .
C00Y C -0.05949(18) 0.47922(15) 0.58945(12) 0.0342(4) Uani 1 1 d . . . . .
H00Y H -0.0337 0.5318 0.6202 0.041 Uiso 1 1 calc R U . . .
C00Z C 0.57326(19) 0.54980(15) 0.92463(12) 0.0358(5) Uani 1 1 d . . . . .
C010 C 0.57837(19) 0.07754(14) 0.43150(12) 0.0339(4) Uani 1 1 d . . . . .
H010 H 0.6428 0.0650 0.4192 0.041 Uiso 1 1 calc R U . . .
C011 C -0.03435(19) 0.12881(15) 0.66610(12) 0.0352(5) Uani 1 1 d . . . . .
H011 H 0.0299 0.1195 0.6495 0.042 Uiso 1 1 calc R U . . .
C012 C -0.22643(19) 0.15269(15) 0.71643(12) 0.0374(5) Uani 1 1 d . . . . .
H012 H -0.2917 0.1607 0.7327 0.045 Uiso 1 1 calc R U . . .
C013 C 0.4095(2) 0.58638(15) 0.87149(12) 0.0382(5) Uani 1 1 d . . . . .
H013 H 0.3679 0.6250 0.8698 0.046 Uiso 1 1 calc R U . . .
C014 C -0.07462(19) 0.11262(15) 0.48084(12) 0.0367(5) Uani 1 1 d . . . . .
H014 H -0.1180 0.0790 0.5173 0.044 Uiso 1 1 calc R U . . .
C015 C -0.18823(19) 0.38487(15) 0.48914(12) 0.0369(5) Uani 1 1 d . . . . .
H015 H -0.2497 0.3735 0.4519 0.044 Uiso 1 1 calc R U . . .
C016 C 0.0516(2) 0.20936(17) 0.37060(12) 0.0399(5) Uani 1 1 d . . . . .
H016 H 0.0947 0.2423 0.3338 0.048 Uiso 1 1 calc R U . . .
C017 C 0.2591(2) 0.15608(16) 0.77355(13) 0.0414(5) Uani 1 1 d . . . . .
H017 H 0.2337 0.2044 0.7778 0.050 Uiso 1 1 calc R U . . .
C018 C -0.1884(2) 0.08744(16) 0.74703(13) 0.0410(5) Uani 1 1 d . . . . .
H018 H -0.2273 0.0518 0.7842 0.049 Uiso 1 1 calc R U . . .
C019 C -0.0918(2) 0.07574(16) 0.72169(13) 0.0411(5) Uani 1 1 d . . . . .
H019 H -0.0653 0.0322 0.7420 0.049 Uiso 1 1 calc R U . . .
C01A C -0.1502(2) 0.46414(16) 0.53482(13) 0.0392(5) Uani 1 1 d . . . . .
H01A H -0.1861 0.5064 0.5283 0.047 Uiso 1 1 calc R U . . .
C01B C 0.3766(2) 0.08759(16) 0.72210(14) 0.0451(5) Uani 1 1 d . . . . .
H01B H 0.4326 0.0889 0.6907 0.054 Uiso 1 1 calc R U . . .
C01C C 0.0745(2) 0.33617(17) 0.81585(12) 0.0408(5) Uani 1 1 d . . . . .
H01C H 0.0836 0.3051 0.7752 0.049 Uiso 1 1 calc R U . . .
C01D C 0.3385(2) 0.64428(16) 0.71306(13) 0.0420(5) Uani 1 1 d . . . . .
H01D H 0.4043 0.6293 0.7092 0.050 Uiso 1 1 calc R U . . .
C01E C 0.1474(2) 0.60969(16) 0.75120(14) 0.0428(5) Uani 1 1 d . . . . .
H01E H 0.0819 0.5711 0.7733 0.051 Uiso 1 1 calc R U . . .
C01F C 0.59542(19) 0.40137(16) 0.66972(13) 0.0401(5) Uani 1 1 d . . . . .
H01F H 0.5530 0.4171 0.6312 0.048 Uiso 1 1 calc R U . . .
C01G C 0.6073(2) 0.29836(17) 0.76102(14) 0.0436(5) Uani 1 1 d . . . . .
H01G H 0.5730 0.2447 0.7859 0.052 Uiso 1 1 calc R U . . .
C01H C 0.6754(2) 0.57187(18) 0.97571(13) 0.0441(5) Uani 1 1 d . . . . .
H01H H 0.7199 0.5354 0.9771 0.053 Uiso 1 1 calc R U . . .
C01I C -0.0193(2) 0.11628(18) 0.35874(13) 0.0461(6) Uani 1 1 d . . . . .
H01I H -0.0236 0.0866 0.3141 0.055 Uiso 1 1 calc R U . . .
C01J C -0.0826(2) 0.06865(17) 0.41324(15) 0.0484(6) Uani 1 1 d . . . . .
H01J H -0.1313 0.0066 0.4052 0.058 Uiso 1 1 calc R U . . .
C01K C 0.7084(2) 0.64670(18) 1.02293(14) 0.0491(6) Uani 1 1 d . . . . .
H01K H 0.7755 0.6606 1.0563 0.059 Uiso 1 1 calc R U . . .
C01L C 0.5454(2) 0.68477(17) 0.97268(14) 0.0503(6) Uani 1 1 d . . . . .
H01L H 0.5030 0.7228 0.9717 0.060 Uiso 1 1 calc R U . . .
C01M C 0.1481(3) 0.69291(18) 0.72468(15) 0.0507(6) Uani 1 1 d . . . . .
H01M H 0.0832 0.7089 0.7292 0.061 Uiso 1 1 calc R U . . .
C01N C 0.7269(2) 0.3564(2) 0.78109(16) 0.0573(7) Uani 1 1 d . . . . .
H01N H 0.7712 0.3402 0.8183 0.069 Uiso 1 1 calc R U . . .
C01O C 0.2436(3) 0.75132(17) 0.69198(14) 0.0521(7) Uani 1 1 d . . . . .
H01O H 0.2435 0.8064 0.6739 0.063 Uiso 1 1 calc R U . . .
C01P C 0.2466(3) 0.00678(18) 0.80976(15) 0.0545(7) Uani 1 1 d . . . . .
H01P H 0.2145 -0.0447 0.8374 0.065 Uiso 1 1 calc R U . . .
B01Q B 0.40344(19) 0.25279(16) 0.67823(12) 0.0285(4) Uani 1 1 d . . . . .
C01R C 0.6428(3) 0.70316(18) 1.02201(14) 0.0529(6) Uani 1 1 d . . . . .
H01R H 0.6660 0.7532 1.0552 0.063 Uiso 1 1 calc R U . . .
C01S C 0.2115(3) 0.07971(19) 0.81496(15) 0.0536(6) Uani 1 1 d . . . . .
H01S H 0.1554 0.0776 0.8465 0.064 Uiso 1 1 calc R U . . .
C01T C 0.3400(3) 0.72743(17) 0.68620(14) 0.0509(6) Uani 1 1 d . . . . .
H01T H 0.4055 0.7666 0.6645 0.061 Uiso 1 1 calc R U . . .
B01U B 0.00444(18) 0.25870(15) 0.57191(12) 0.0267(4) Uani 1 1 d . . . . .
C01V C -0.0068(2) 0.2872(2) 0.86298(14) 0.0569(7) Uani 1 1 d . . . . .
H01V H -0.0514 0.2246 0.8536 0.068 Uiso 1 1 calc R U . . .
C01W C 0.7128(2) 0.4596(2) 0.69105(16) 0.0543(7) Uani 1 1 d . . . . .
H01W H 0.7471 0.5146 0.6679 0.065 Uiso 1 1 calc R U . . .
B01X B 0.2459(2) 0.48710(15) 0.77505(12) 0.0298(5) Uani 1 1 d . . . . .
C01Y C 0.1240(3) 0.4722(2) 0.88831(15) 0.0547(7) Uani 1 1 d . . . . .
H01Y H 0.1659 0.5353 0.8971 0.066 Uiso 1 1 calc R U . . .
C01Z C 0.3300(3) 0.01114(18) 0.76305(16) 0.0554(7) Uani 1 1 d . . . . .
H01Z H 0.3548 -0.0374 0.7591 0.067 Uiso 1 1 calc R U . . .
C020 C 0.7780(2) 0.4360(2) 0.74625(17) 0.0590(7) Uani 1 1 d . . . . .
H020 H 0.8570 0.4744 0.7598 0.071 Uiso 1 1 calc R U . . .
C022 C 0.5238(3) 0.1210(2) 1.08003(19) 0.0639(8) Uani 1 1 d . . . . .
C023 C -0.0213(3) 0.3314(3) 0.92350(17) 0.0672(9) Uani 1 1 d . . . . .
H023 H -0.0757 0.2990 0.9555 0.081 Uiso 1 1 calc R U . . .
C024 C 0.0451(3) 0.4240(3) 0.93647(17) 0.0689(9) Uani 1 1 d . . . . .
H024 H 0.0367 0.4541 0.9779 0.083 Uiso 1 1 calc R U . . .
C025 C 0.6387(3) 0.1858(2) 1.09550(19) 0.0670(8) Uani 1 1 d . . . . .
H025 H 0.6719 0.2013 1.1437 0.080 Uiso 1 1 calc R U . . .
C026 C 0.4777(3) 0.0997(2) 1.0060(2) 0.0685(9) Uani 1 1 d . . . . .
H026 H 0.4008 0.0561 0.9945 0.082 Uiso 1 1 calc R U . . .
C027 C 0.8730(4) 0.7402(3) 0.83279(18) 0.0785(10) Uani 1 1 d . . . . .
C028 C 0.5435(4) 0.1415(3) 0.9508(2) 0.0773(10) Uani 1 1 d . . . . .
H028 H 0.5116 0.1260 0.9023 0.093 Uiso 1 1 calc R U . . .
C029 C 0.7039(3) 0.2275(3) 1.0386(2) 0.0848(11) Uani 1 1 d . . . . .
H029 H 0.7813 0.2707 1.0490 0.102 Uiso 1 1 calc R U . . .
C02A C 0.7811(3) 0.6660(2) 0.80327(19) 0.0726(9) Uani 1 1 d . . . . .
H02D H 0.7822 0.6081 0.8118 0.087 Uiso 1 1 calc R U . . .
C02B C 0.8701(4) 0.8275(3) 0.8193(2) 0.0824(10) Uani 1 1 d . . . . .
H02E H 0.9326 0.8809 0.8382 0.099 Uiso 1 1 calc R U . . .
C02C C 0.6819(4) 0.7557(3) 0.7498(3) 0.0894(12) Uani 1 1 d . . . . .
H02G H 0.6162 0.7598 0.7227 0.107 Uiso 1 1 calc R U . . .
C02D C 0.7716(4) 0.8326(3) 0.7771(2) 0.0858(11) Uani 1 1 d . . . . .
H02H H 0.7685 0.8897 0.7679 0.103 Uiso 1 1 calc R U . . .
C02E C 0.6856(4) 0.6711(3) 0.7612(3) 0.0899(12) Uani 1 1 d . . . . .
H02I H 0.6243 0.6179 0.7408 0.108 Uiso 1 1 calc R U . . .
C02F C 0.6556(4) 0.2058(4) 0.9667(2) 0.0978(13) Uani 1 1 d . . . . .
H02F H 0.6999 0.2353 0.9291 0.117 Uiso 1 1 calc R U . . .
C02G C 0.4513(4) 0.0780(4) 1.1381(3) 0.1041(14) Uani 1 1 d . . . . .
H02A H 0.4990 0.0954 1.1844 0.156 Uiso 1 1 calc R U . . .
H02B H 0.4208 0.0122 1.1306 0.156 Uiso 1 1 calc R U . . .
H02C H 0.3863 0.0978 1.1378 0.156 Uiso 1 1 calc R U . . .
C02H C 0.9762(5) 0.7351(5) 0.8772(2) 0.124(2) Uani 1 1 d . . . . .
H02J H 0.9691 0.7438 0.9280 0.186 Uiso 1 1 calc R U . . .
H02K H 1.0478 0.7824 0.8638 0.186 Uiso 1 1 calc R U . . .
H02L H 0.9792 0.6759 0.8689 0.186 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N001 C00A 1.388(2) . ?
N001 C00B 1.371(2) . ?
N001 B01U 1.623(2) . ?
N002 C00A 1.364(2) . ?
N002 C00D 1.386(2) . ?
N002 B01Q 1.599(3) . ?
N003 C00B 1.306(2) . ?
N003 C00G 1.359(2) . ?
N004 C00B 1.379(2) . ?
N004 C00D 1.374(2) . ?
N004 B01X 1.602(3) . ?
N005 C00G 1.358(2) . ?
N005 C00M 1.362(2) . ?
N005 B01U 1.597(3) . ?
N006 C00C 1.381(2) . ?
N006 C00L 1.338(3) . ?
N006 B01Q 1.613(3) . ?
N007 C00A 1.302(2) . ?
N007 C00C 1.364(2) . ?
N008 C00D 1.294(2) . ?
N008 C00H 1.363(3) . ?
N009 C00H 1.376(2) . ?
N009 C013 1.335(3) . ?
N009 B01X 1.611(3) . ?
C00C C00J 1.380(3) . ?
C00E C00J 1.407(3) . ?
C00E C00K 1.427(3) . ?
C00E C00S 1.417(3) . ?
C00F C00T 1.407(3) . ?
C00F C014 1.390(3) . ?
C00F B01U 1.615(3) . ?
C00G C00Y 1.408(3) . ?
C00H C00R 1.379(3) . ?
C00I C00P 1.400(3) . ?
C00I C011 1.403(3) . ?
C00I B01U 1.621(3) . ?
C00J H00J 0.9300 . ?
C00K C00L 1.392(3) . ?
C00K C00N 1.421(3) . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00M C015 1.366(3) . ?
C00N H00N 0.9300 . ?
C00N C010 1.362(3) . ?
C00O C017 1.396(3) . ?
C00O C01B 1.396(3) . ?
C00O B01Q 1.619(3) . ?
C00P H00P 0.9300 . ?
C00P C012 1.389(3) . ?
C00Q C01F 1.396(3) . ?
C00Q C01G 1.383(3) . ?
C00Q B01Q 1.621(3) . ?
C00R H00R 0.9300 . ?
C00R C00Z 1.400(3) . ?
C00S H00S 0.9300 . ?
C00S C00W 1.369(3) . ?
C00T H00T 0.9300 . ?
C00T C016 1.382(3) . ?
C00U C01D 1.388(3) . ?
C00U C01E 1.391(3) . ?
C00U B01X 1.624(3) . ?
C00V C01C 1.391(3) . ?
C00V B01X 1.627(3) . ?
C00V C01Y 1.397(3) . ?
C00W H00W 0.9300 . ?
C00W C010 1.415(3) . ?
C00X C00Z 1.414(3) . ?
C00X C013 1.396(3) . ?
C00X C01L 1.417(3) . ?
C00Y H00Y 0.9300 . ?
C00Y C01A 1.372(3) . ?
C00Z C01H 1.416(3) . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C011 C019 1.388(3) . ?
C012 H012 0.9300 . ?
C012 C018 1.382(3) . ?
C013 H013 0.9300 . ?
C014 H014 0.9300 . ?
C014 C01J 1.397(3) . ?
C015 H015 0.9300 . ?
C015 C01A 1.396(3) . ?
C016 H016 0.9300 . ?
C016 C01I 1.389(4) . ?
C017 H017 0.9300 . ?
C017 C01S 1.384(3) . ?
C018 H018 0.9300 . ?
C018 C019 1.386(3) . ?
C019 H019 0.9300 . ?
C01A H01A 0.9300 . ?
C01B H01B 0.9300 . ?
C01B C01Z 1.379(4) . ?
C01C H01C 0.9300 . ?
C01C C01V 1.383(3) . ?
C01D H01D 0.9300 . ?
C01D C01T 1.395(3) . ?
C01E H01E 0.9300 . ?
C01E C01M 1.397(3) . ?
C01F H01F 0.9300 . ?
C01F C01W 1.390(3) . ?
C01G H01G 0.9300 . ?
C01G C01N 1.406(4) . ?
C01H H01H 0.9300 . ?
C01H C01K 1.365(4) . ?
C01I H01I 0.9300 . ?
C01I C01J 1.368(4) . ?
C01J H01J 0.9300 . ?
C01K H01K 0.9300 . ?
C01K C01R 1.408(4) . ?
C01L H01L 0.9300 . ?
C01L C01R 1.362(3) . ?
C01M H01M 0.9300 . ?
C01M C01O 1.373(4) . ?
C01N H01N 0.9300 . ?
C01N C020 1.361(4) . ?
C01O H01O 0.9300 . ?
C01O C01T 1.380(4) . ?
C01P H01P 0.9300 . ?
C01P C01S 1.378(4) . ?
C01P C01Z 1.376(4) . ?
C01R H01R 0.9300 . ?
C01S H01S 0.9300 . ?
C01T H01T 0.9300 . ?
C01V H01V 0.9300 . ?
C01V C023 1.371(4) . ?
C01W H01W 0.9300 . ?
C01W C020 1.372(4) . ?
C01Y H01Y 0.9300 . ?
C01Y C024 1.377(4) . ?
C01Z H01Z 0.9300 . ?
C020 H020 0.9300 . ?
C022 C025 1.385(5) . ?
C022 C026 1.411(5) . ?
C022 C02G 1.452(5) . ?
C023 H023 0.9300 . ?
C023 C024 1.375(5) . ?
C024 H024 0.9300 . ?
C025 H025 0.9300 . ?
C025 C029 1.386(5) . ?
C026 H026 0.9300 . ?
C026 C028 1.365(5) . ?
C027 C02A 1.339(5) . ?
C027 C02B 1.410(6) . ?
C027 C02H 1.467(6) . ?
C028 H028 0.9300 . ?
C028 C02F 1.358(6) . ?
C029 H029 0.9300 . ?
C029 C02F 1.382(6) . ?
C02A H02D 0.9300 . ?
C02A C02E 1.367(6) . ?
C02B H02E 0.9300 . ?
C02B C02D 1.400(6) . ?
C02C H02G 0.9300 . ?
C02C C02D 1.338(6) . ?
C02C C02E 1.365(6) . ?
C02D H02H 0.9300 . ?
C02E H02I 0.9300 . ?
C02F H02F 0.9300 . ?
C02G H02A 0.9600 . ?
C02G H02B 0.9600 . ?
C02G H02C 0.9600 . ?
C02H H02J 0.9600 . ?
C02H H02K 0.9600 . ?
C02H H02L 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00A N001 B01U 121.60(14) . . ?
C00B N001 C00A 119.51(15) . . ?
C00B N001 B01U 116.63(15) . . ?
C00A N002 C00D 120.59(15) . . ?
C00A N002 B01Q 118.49(15) . . ?
C00D N002 B01Q 119.46(15) . . ?
C00B N003 C00G 121.23(16) . . ?
C00B N004 B01X 118.61(15) . . ?
C00D N004 C00B 119.12(16) . . ?
C00D N004 B01X 119.66(15) . . ?
C00G N005 C00M 119.61(16) . . ?
C00G N005 B01U 119.71(15) . . ?
C00M N005 B01U 120.18(16) . . ?
C00C N006 B01Q 118.50(15) . . ?
C00L N006 C00C 119.54(17) . . ?
C00L N006 B01Q 121.13(16) . . ?
C00A N007 C00C 121.45(16) . . ?
C00D N008 C00H 122.17(17) . . ?
C00H N009 B01X 121.28(16) . . ?
C013 N009 C00H 118.91(17) . . ?
C013 N009 B01X 119.43(16) . . ?
N002 C00A N001 119.28(16) . . ?
N007 C00A N001 116.32(16) . . ?
N007 C00A N002 124.39(16) . . ?
N001 C00B N004 120.76(16) . . ?
N003 C00B N001 123.92(16) . . ?
N003 C00B N004 115.31(16) . . ?
N007 C00C N006 120.85(17) . . ?
N007 C00C C00J 118.73(17) . . ?
C00J C00C N006 120.31(17) . . ?
N004 C00D N002 119.10(16) . . ?
N008 C00D N002 115.82(16) . . ?
N008 C00D N004 125.09(17) . . ?
C00J C00E C00K 117.75(18) . . ?
C00J C00E C00S 123.26(18) . . ?
C00S C00E C00K 118.98(18) . . ?
C00T C00F B01U 120.76(17) . . ?
C014 C00F C00T 116.32(19) . . ?
C014 C00F B01U 122.84(18) . . ?
N003 C00G C00Y 117.83(17) . . ?
N005 C00G N003 122.36(16) . . ?
N005 C00G C00Y 119.81(17) . . ?
N008 C00H N009 121.07(17) . . ?
N008 C00H C00R 118.23(17) . . ?
N009 C00H C00R 120.65(18) . . ?
C00P C00I C011 116.05(19) . . ?
C00P C00I B01U 124.31(17) . . ?
C011 C00I B01U 119.59(17) . . ?
C00C C00J C00E 120.96(18) . . ?
C00C C00J H00J 119.5 . . ?
C00E C00J H00J 119.5 . . ?
C00L C00K C00E 118.09(17) . . ?
C00L C00K C00N 122.31(18) . . ?
C00N C00K C00E 119.57(18) . . ?
N006 C00L C00K 123.25(18) . . ?
N006 C00L H00L 118.4 . . ?
C00K C00L H00L 118.4 . . ?
N005 C00M H00M 118.9 . . ?
N005 C00M C015 122.25(19) . . ?
C015 C00M H00M 118.9 . . ?
C00K C00N H00N 120.0 . . ?
C010 C00N C00K 120.09(19) . . ?
C010 C00N H00N 120.0 . . ?
C017 C00O B01Q 123.18(18) . . ?
C01B C00O C017 115.3(2) . . ?
C01B C00O B01Q 121.47(19) . . ?
C00I C00P H00P 118.9 . . ?
C012 C00P C00I 122.24(19) . . ?
C012 C00P H00P 118.9 . . ?
C01F C00Q B01Q 120.21(18) . . ?
C01G C00Q C01F 117.2(2) . . ?
C01G C00Q B01Q 122.6(2) . . ?
C00H C00R H00R 119.4 . . ?
C00H C00R C00Z 121.17(19) . . ?
C00Z C00R H00R 119.4 . . ?
C00E C00S H00S 120.2 . . ?
C00W C00S C00E 119.67(19) . . ?
C00W C00S H00S 120.2 . . ?
C00F C00T H00T 118.9 . . ?
C016 C00T C00F 122.1(2) . . ?
C016 C00T H00T 118.9 . . ?
C01D C00U C01E 116.5(2) . . ?
C01D C00U B01X 119.97(19) . . ?
C01E C00U B01X 123.5(2) . . ?
C01C C00V B01X 123.56(19) . . ?
C01C C00V C01Y 115.4(2) . . ?
C01Y C00V B01X 120.9(2) . . ?
C00S C00W H00W 119.3 . . ?
C00S C00W C010 121.49(19) . . ?
C010 C00W H00W 119.3 . . ?
C00Z C00X C01L 119.9(2) . . ?
C013 C00X C00Z 118.4(2) . . ?
C013 C00X C01L 121.7(2) . . ?
C00G C00Y H00Y 120.0 . . ?
C01A C00Y C00G 119.96(19) . . ?
C01A C00Y H00Y 120.0 . . ?
C00R C00Z C00X 117.54(19) . . ?
C00R C00Z C01H 123.8(2) . . ?
C00X C00Z C01H 118.7(2) . . ?
C00N C010 C00W 120.18(19) . . ?
C00N C010 H010 119.9 . . ?
C00W C010 H010 119.9 . . ?
C00I C011 H011 119.0 . . ?
C019 C011 C00I 122.1(2) . . ?
C019 C011 H011 119.0 . . ?
C00P C012 H012 119.9 . . ?
C018 C012 C00P 120.2(2) . . ?
C018 C012 H012 119.9 . . ?
N009 C013 C00X 123.37(19) . . ?
N009 C013 H013 118.3 . . ?
C00X C013 H013 118.3 . . ?
C00F C014 H014 119.1 . . ?
C00F C014 C01J 121.7(2) . . ?
C01J C014 H014 119.1 . . ?
C00M C015 H015 120.6 . . ?
C00M C015 C01A 118.90(18) . . ?
C01A C015 H015 120.6 . . ?
C00T C016 H016 120.1 . . ?
C00T C016 C01I 119.8(2) . . ?
C01I C016 H016 120.1 . . ?
C00O C017 H017 118.9 . . ?
C01S C017 C00O 122.2(2) . . ?
C01S C017 H017 118.9 . . ?
C012 C018 H018 120.4 . . ?
C012 C018 C019 119.2(2) . . ?
C019 C018 H018 120.4 . . ?
C011 C019 H019 119.9 . . ?
C018 C019 C011 120.2(2) . . ?
C018 C019 H019 119.9 . . ?
C00Y C01A C015 119.47(18) . . ?
C00Y C01A H01A 120.3 . . ?
C015 C01A H01A 120.3 . . ?
C00O C01B H01B 118.5 . . ?
C01Z C01B C00O 123.0(2) . . ?
C01Z C01B H01B 118.5 . . ?
C00V C01C H01C 118.6 . . ?
C01V C01C C00V 122.9(2) . . ?
C01V C01C H01C 118.6 . . ?
C00U C01D H01D 118.8 . . ?
C00U C01D C01T 122.4(2) . . ?
C01T C01D H01D 118.8 . . ?
C00U C01E H01E 119.2 . . ?
C00U C01E C01M 121.6(3) . . ?
C01M C01E H01E 119.2 . . ?
C00Q C01F H01F 119.3 . . ?
C01W C01F C00Q 121.4(2) . . ?
C01W C01F H01F 119.3 . . ?
C00Q C01G H01G 119.4 . . ?
C00Q C01G C01N 121.1(3) . . ?
C01N C01G H01G 119.4 . . ?
C00Z C01H H01H 120.0 . . ?
C01K C01H C00Z 120.0(2) . . ?
C01K C01H H01H 120.0 . . ?
C016 C01I H01I 120.2 . . ?
C01J C01I C016 119.5(2) . . ?
C01J C01I H01I 120.2 . . ?
C014 C01J H01J 119.8 . . ?
C01I C01J C014 120.4(2) . . ?
C01I C01J H01J 119.8 . . ?
C01H C01K H01K 119.4 . . ?
C01H C01K C01R 121.2(2) . . ?
C01R C01K H01K 119.4 . . ?
C00X C01L H01L 120.0 . . ?
C01R C01L C00X 119.9(2) . . ?
C01R C01L H01L 120.0 . . ?
C01E C01M H01M 119.7 . . ?
C01O C01M C01E 120.5(2) . . ?
C01O C01M H01M 119.7 . . ?
C01G C01N H01N 119.9 . . ?
C020 C01N C01G 120.3(2) . . ?
C020 C01N H01N 119.9 . . ?
C01M C01O H01O 120.4 . . ?
C01M C01O C01T 119.3(2) . . ?
C01T C01O H01O 120.4 . . ?
C01S C01P H01P 120.5 . . ?
C01Z C01P H01P 120.5 . . ?
C01Z C01P C01S 119.0(2) . . ?
N002 B01Q N006 103.51(14) . . ?
N002 B01Q C00O 110.12(16) . . ?
N002 B01Q C00Q 112.56(16) . . ?
N006 B01Q C00O 106.14(15) . . ?
N006 B01Q C00Q 106.64(16) . . ?
C00O B01Q C00Q 116.73(16) . . ?
C01K C01R H01R 119.9 . . ?
C01L C01R C01K 120.3(2) . . ?
C01L C01R H01R 119.9 . . ?
C017 C01S H01S 119.8 . . ?
C01P C01S C017 120.4(3) . . ?
C01P C01S H01S 119.8 . . ?
C01D C01T H01T 120.1 . . ?
C01O C01T C01D 119.7(3) . . ?
C01O C01T H01T 120.1 . . ?
N005 B01U N001 103.48(14) . . ?
N005 B01U C00F 106.94(15) . . ?
N005 B01U C00I 108.60(15) . . ?
C00F B01U N001 115.04(15) . . ?
C00F B01U C00I 115.84(16) . . ?
C00I B01U N001 106.12(15) . . ?
C01C C01V H01V 120.2 . . ?
C023 C01V C01C 119.7(3) . . ?
C023 C01V H01V 120.2 . . ?
C01F C01W H01W 119.9 . . ?
C020 C01W C01F 120.1(3) . . ?
C020 C01W H01W 119.9 . . ?
N004 B01X N009 104.97(15) . . ?
N004 B01X C00U 112.83(17) . . ?
N004 B01X C00V 108.96(16) . . ?
N009 B01X C00U 106.54(16) . . ?
N009 B01X C00V 106.11(16) . . ?
C00U B01X C00V 116.54(17) . . ?
C00V C01Y H01Y 118.8 . . ?
C024 C01Y C00V 122.3(3) . . ?
C024 C01Y H01Y 118.8 . . ?
C01B C01Z H01Z 120.0 . . ?
C01P C01Z C01B 120.0(2) . . ?
C01P C01Z H01Z 120.0 . . ?
C01N C020 C01W 119.9(2) . . ?
C01N C020 H020 120.1 . . ?
C01W C020 H020 120.1 . . ?
C025 C022 C026 118.0(3) . . ?
C025 C022 C02G 121.2(4) . . ?
C026 C022 C02G 120.8(4) . . ?
C01V C023 H023 120.3 . . ?
C01V C023 C024 119.5(3) . . ?
C024 C023 H023 120.3 . . ?
C01Y C024 H024 119.9 . . ?
C023 C024 C01Y 120.2(3) . . ?
C023 C024 H024 119.9 . . ?
C022 C025 H025 120.2 . . ?
C022 C025 C029 119.5(3) . . ?
C029 C025 H025 120.2 . . ?
C022 C026 H026 119.3 . . ?
C028 C026 C022 121.4(3) . . ?
C028 C026 H026 119.3 . . ?
C02A C027 C02B 117.7(4) . . ?
C02A C027 C02H 123.4(4) . . ?
C02B C027 C02H 118.9(4) . . ?
C026 C028 H028 120.0 . . ?
C02F C028 C026 120.0(4) . . ?
C02F C028 H028 120.0 . . ?
C025 C029 H029 119.5 . . ?
C02F C029 C025 121.0(4) . . ?
C02F C029 H029 119.5 . . ?
C027 C02A H02D 118.4 . . ?
C027 C02A C02E 123.3(4) . . ?
C02E C02A H02D 118.4 . . ?
C027 C02B H02E 120.5 . . ?
C02D C02B C027 119.0(4) . . ?
C02D C02B H02E 120.5 . . ?
C02D C02C H02G 119.5 . . ?
C02D C02C C02E 120.9(4) . . ?
C02E C02C H02G 119.5 . . ?
C02B C02D H02H 119.8 . . ?
C02C C02D C02B 120.3(4) . . ?
C02C C02D H02H 119.8 . . ?
C02A C02E H02I 120.6 . . ?
C02C C02E C02A 118.8(4) . . ?
C02C C02E H02I 120.6 . . ?
C028 C02F C029 120.1(4) . . ?
C028 C02F H02F 120.0 . . ?
C029 C02F H02F 120.0 . . ?
C022 C02G H02A 109.5 . . ?
C022 C02G H02B 109.5 . . ?
C022 C02G H02C 109.5 . . ?
H02A C02G H02B 109.5 . . ?
H02A C02G H02C 109.5 . . ?
H02B C02G H02C 109.5 . . ?
C027 C02H H02J 109.5 . . ?
C027 C02H H02K 109.5 . . ?
C027 C02H H02L 109.5 . . ?
H02J C02H H02K 109.5 . . ?
H02J C02H H02L 109.5 . . ?
H02K C02H H02L 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
N003 C00G C00Y C01A 179.9(2) . . . . ?
N005 C00G C00Y C01A -0.2(3) . . . . ?
N005 C00M C015 C01A 0.4(3) . . . . ?
N006 C00C C00J C00E -2.5(3) . . . . ?
N007 C00C C00J C00E 173.67(18) . . . . ?
N008 C00H C00R C00Z 177.5(2) . . . . ?
N009 C00H C00R C00Z 0.1(3) . . . . ?
C00A N001 C00B N003 174.37(17) . . . . ?
C00A N001 C00B N004 -6.4(3) . . . . ?
C00A N001 B01U N005 -159.33(15) . . . . ?
C00A N001 B01U C00F -43.1(2) . . . . ?
C00A N001 B01U C00I 86.4(2) . . . . ?
C00A N002 C00D N004 -13.7(3) . . . . ?
C00A N002 C00D N008 166.50(17) . . . . ?
C00A N002 B01Q N006 32.7(2) . . . . ?
C00A N002 B01Q C00O -80.4(2) . . . . ?
C00A N002 B01Q C00Q 147.47(17) . . . . ?
C00A N007 C00C N006 11.8(3) . . . . ?
C00A N007 C00C C00J -164.34(19) . . . . ?
C00B N001 C00A N002 5.8(3) . . . . ?
C00B N001 C00A N007 -174.33(17) . . . . ?
C00B N001 B01U N005 37.8(2) . . . . ?
C00B N001 B01U C00F 154.11(16) . . . . ?
C00B N001 B01U C00I -76.41(19) . . . . ?
C00B N003 C00G N005 14.7(3) . . . . ?
C00B N003 C00G C00Y -165.45(19) . . . . ?
C00B N004 C00D N002 12.9(3) . . . . ?
C00B N004 C00D N008 -167.24(18) . . . . ?
C00B N004 B01X N009 -176.73(15) . . . . ?
C00B N004 B01X C00U -61.1(2) . . . . ?
C00B N004 B01X C00V 70.0(2) . . . . ?
C00C N006 C00L C00K -2.2(3) . . . . ?
C00C N006 B01Q N002 -36.7(2) . . . . ?
C00C N006 B01Q C00O 79.24(19) . . . . ?
C00C N006 B01Q C00Q -155.65(16) . . . . ?
C00C N007 C00A N001 163.55(17) . . . . ?
C00C N007 C00A N002 -16.6(3) . . . . ?
C00D N002 C00A N001 4.2(3) . . . . ?
C00D N002 C00A N007 -175.65(18) . . . . ?
C00D N002 B01Q N006 -160.97(16) . . . . ?
C00D N002 B01Q C00O 85.9(2) . . . . ?
C00D N002 B01Q C00Q -46.2(2) . . . . ?
C00D N004 C00B N001 -3.0(3) . . . . ?
C00D N004 C00B N003 176.24(17) . . . . ?
C00D N004 B01X N009 21.8(2) . . . . ?
C00D N004 B01X C00U 137.37(18) . . . . ?
C00D N004 B01X C00V -91.5(2) . . . . ?
C00D N008 C00H N009 10.3(3) . . . . ?
C00D N008 C00H C00R -167.08(19) . . . . ?
C00E C00K C00L N006 -0.6(3) . . . . ?
C00E C00K C00N C010 1.0(3) . . . . ?
C00E C00S C00W C010 0.7(3) . . . . ?
C00F C00T C016 C01I 1.5(3) . . . . ?
C00F C014 C01J C01I 0.3(4) . . . . ?
C00G N003 C00B N001 -6.8(3) . . . . ?
C00G N003 C00B N004 173.93(17) . . . . ?
C00G N005 C00M C015 -0.6(3) . . . . ?
C00G N005 B01U N001 -31.6(2) . . . . ?
C00G N005 B01U C00F -153.49(16) . . . . ?
C00G N005 B01U C00I 80.8(2) . . . . ?
C00G C00Y C01A C015 0.1(4) . . . . ?
C00H N008 C00D N002 166.93(18) . . . . ?
C00H N008 C00D N004 -12.9(3) . . . . ?
C00H N009 C013 C00X -1.2(3) . . . . ?
C00H N009 B01X N004 -24.1(2) . . . . ?
C00H N009 B01X C00U -143.99(19) . . . . ?
C00H N009 B01X C00V 91.2(2) . . . . ?
C00H C00R C00Z C00X -0.3(3) . . . . ?
C00H C00R C00Z C01H -179.3(2) . . . . ?
C00I C00P C012 C018 1.1(3) . . . . ?
C00I C011 C019 C018 0.6(4) . . . . ?
C00J C00E C00K C00L 1.8(3) . . . . ?
C00J C00E C00K C00N -179.96(18) . . . . ?
C00J C00E C00S C00W 179.0(2) . . . . ?
C00K C00E C00J C00C -0.3(3) . . . . ?
C00K C00E C00S C00W 0.1(3) . . . . ?
C00K C00N C010 C00W -0.3(3) . . . . ?
C00L N006 C00C N007 -172.32(18) . . . . ?
C00L N006 C00C C00J 3.7(3) . . . . ?
C00L N006 B01Q N002 153.76(17) . . . . ?
C00L N006 B01Q C00O -90.3(2) . . . . ?
C00L N006 B01Q C00Q 34.8(2) . . . . ?
C00L C00K C00N C010 179.20(19) . . . . ?
C00M N005 C00G N003 -179.64(18) . . . . ?
C00M N005 C00G C00Y 0.5(3) . . . . ?
C00M N005 B01U N001 156.54(16) . . . . ?
C00M N005 B01U C00F 34.7(2) . . . . ?
C00M N005 B01U C00I -91.0(2) . . . . ?
C00M C015 C01A C00Y -0.1(4) . . . . ?
C00N C00K C00L N006 -178.76(19) . . . . ?
C00O C017 C01S C01P -0.2(4) . . . . ?
C00O C01B C01Z C01P 0.3(4) . . . . ?
C00P C00I C011 C019 -0.2(3) . . . . ?
C00P C00I B01U N001 116.24(19) . . . . ?
C00P C00I B01U N005 5.6(2) . . . . ?
C00P C00I B01U C00F -114.7(2) . . . . ?
C00P C012 C018 C019 -0.6(3) . . . . ?
C00Q C01F C01W C020 2.1(4) . . . . ?
C00Q C01G C01N C020 1.2(4) . . . . ?
C00R C00Z C01H C01K -179.6(2) . . . . ?
C00S C00E C00J C00C -179.28(19) . . . . ?
C00S C00E C00K C00L -179.17(18) . . . . ?
C00S C00E C00K C00N -0.9(3) . . . . ?
C00S C00W C010 C00N -0.6(3) . . . . ?
C00T C00F C014 C01J 1.3(3) . . . . ?
C00T C00F B01U N001 -55.3(2) . . . . ?
C00T C00F B01U N005 59.0(2) . . . . ?
C00T C00F B01U C00I -179.82(16) . . . . ?
C00T C016 C01I C01J 0.3(3) . . . . ?
C00U C01D C01T C01O 0.5(4) . . . . ?
C00U C01E C01M C01O -0.2(4) . . . . ?
C00V C01C C01V C023 -0.3(4) . . . . ?
C00V C01Y C024 C023 -2.4(5) . . . . ?
C00X C00Z C01H C01K 1.4(4) . . . . ?
C00X C01L C01R C01K 1.0(4) . . . . ?
C00Z C00X C013 N009 0.9(4) . . . . ?
C00Z C00X C01L C01R 0.3(4) . . . . ?
C00Z C01H C01K C01R -0.1(4) . . . . ?
C011 C00I C00P C012 -0.7(3) . . . . ?
C011 C00I B01U N001 -61.0(2) . . . . ?
C011 C00I B01U N005 -171.70(17) . . . . ?
C011 C00I B01U C00F 68.0(2) . . . . ?
C012 C018 C019 C011 -0.2(3) . . . . ?
C013 N009 C00H N008 -176.7(2) . . . . ?
C013 N009 C00H C00R 0.7(3) . . . . ?
C013 N009 B01X N004 163.09(18) . . . . ?
C013 N009 B01X C00U 43.2(3) . . . . ?
C013 N009 B01X C00V -81.6(2) . . . . ?
C013 C00X C00Z C00R -0.1(3) . . . . ?
C013 C00X C00Z C01H 178.9(2) . . . . ?
C013 C00X C01L C01R 179.9(3) . . . . ?
C014 C00F C00T C016 -2.2(3) . . . . ?
C014 C00F B01U N001 128.01(19) . . . . ?
C014 C00F B01U N005 -117.71(19) . . . . ?
C014 C00F B01U C00I 3.5(3) . . . . ?
C016 C01I C01J C014 -1.2(4) . . . . ?
C017 C00O C01B C01Z -0.3(4) . . . . ?
C017 C00O B01Q N002 -24.1(3) . . . . ?
C017 C00O B01Q N006 -135.5(2) . . . . ?
C017 C00O B01Q C00Q 105.8(2) . . . . ?
C01B C00O C017 C01S 0.3(3) . . . . ?
C01B C00O B01Q N002 157.43(19) . . . . ?
C01B C00O B01Q N006 46.0(2) . . . . ?
C01B C00O B01Q C00Q -72.6(3) . . . . ?
C01C C00V B01X N004 2.1(3) . . . . ?
C01C C00V B01X N009 -110.5(2) . . . . ?
C01C C00V B01X C00U 131.1(2) . . . . ?
C01C C00V C01Y C024 2.1(4) . . . . ?
C01C C01V C023 C024 0.1(4) . . . . ?
C01D C00U C01E C01M 1.1(3) . . . . ?
C01D C00U B01X N004 -65.1(2) . . . . ?
C01D C00U B01X N009 49.6(2) . . . . ?
C01D C00U B01X C00V 167.75(19) . . . . ?
C01E C00U C01D C01T -1.3(3) . . . . ?
C01E C00U B01X N004 115.9(2) . . . . ?
C01E C00U B01X N009 -129.4(2) . . . . ?
C01E C00U B01X C00V -11.3(3) . . . . ?
C01E C01M C01O C01T -0.7(4) . . . . ?
C01F C00Q C01G C01N -0.5(3) . . . . ?
C01F C00Q B01Q N002 -47.4(3) . . . . ?
C01F C00Q B01Q N006 65.5(2) . . . . ?
C01F C00Q B01Q C00O -176.15(18) . . . . ?
C01F C01W C020 C01N -1.3(4) . . . . ?
C01G C00Q C01F C01W -1.2(3) . . . . ?
C01G C00Q B01Q N002 134.5(2) . . . . ?
C01G C00Q B01Q N006 -112.6(2) . . . . ?
C01G C00Q B01Q C00O 5.8(3) . . . . ?
C01G C01N C020 C01W -0.3(4) . . . . ?
C01H C01K C01R C01L -1.1(4) . . . . ?
C01L C00X C00Z C00R 179.5(2) . . . . ?
C01L C00X C00Z C01H -1.5(4) . . . . ?
C01L C00X C013 N009 -178.7(2) . . . . ?
C01M C01O C01T C01D 0.5(4) . . . . ?
B01Q N002 C00A N001 170.37(16) . . . . ?
B01Q N002 C00A N007 -9.5(3) . . . . ?
B01Q N002 C00D N004 -179.69(17) . . . . ?
B01Q N002 C00D N008 0.5(3) . . . . ?
B01Q N006 C00C N007 18.0(3) . . . . ?
B01Q N006 C00C C00J -165.95(18) . . . . ?
B01Q N006 C00L C00K 167.19(18) . . . . ?
B01Q C00O C017 C01S -178.3(2) . . . . ?
B01Q C00O C01B C01Z 178.3(2) . . . . ?
B01Q C00Q C01F C01W -179.4(2) . . . . ?
B01Q C00Q C01G C01N 177.7(2) . . . . ?
C01S C01P C01Z C01B -0.2(4) . . . . ?
B01U N001 C00A N002 -156.55(17) . . . . ?
B01U N001 C00A N007 23.3(3) . . . . ?
B01U N001 C00B N003 -22.4(3) . . . . ?
B01U N001 C00B N004 156.80(16) . . . . ?
B01U N005 C00G N003 8.5(3) . . . . ?
B01U N005 C00G C00Y -171.38(18) . . . . ?
B01U N005 C00M C015 171.22(19) . . . . ?
B01U C00F C00T C016 -179.13(18) . . . . ?
B01U C00F C014 C01J 178.1(2) . . . . ?
B01U C00I C00P C012 -178.01(19) . . . . ?
B01U C00I C011 C019 177.3(2) . . . . ?
C01V C023 C024 C01Y 1.2(5) . . . . ?
B01X N004 C00B N001 -164.65(17) . . . . ?
B01X N004 C00B N003 14.6(2) . . . . ?
B01X N004 C00D N002 174.35(17) . . . . ?
B01X N004 C00D N008 -5.8(3) . . . . ?
B01X N009 C00H N008 10.5(3) . . . . ?
B01X N009 C00H C00R -172.19(19) . . . . ?
B01X N009 C013 C00X 171.8(2) . . . . ?
B01X C00U C01D C01T 179.6(2) . . . . ?
B01X C00U C01E C01M -179.8(2) . . . . ?
B01X C00V C01C C01V 175.6(2) . . . . ?
B01X C00V C01Y C024 -174.4(2) . . . . ?
C01Y C00V C01C C01V -0.8(3) . . . . ?
C01Y C00V B01X N004 178.25(19) . . . . ?
C01Y C00V B01X N009 65.7(2) . . . . ?
C01Y C00V B01X C00U -52.7(3) . . . . ?
C01Z C01P C01S C017 0.2(4) . . . . ?
C022 C025 C029 C02F 0.5(6) . . . . ?
C022 C026 C028 C02F -0.6(5) . . . . ?
C025 C022 C026 C028 -0.2(5) . . . . ?
C025 C029 C02F C028 -1.3(7) . . . . ?
C026 C022 C025 C029 0.2(5) . . . . ?
C026 C028 C02F C029 1.4(7) . . . . ?
C027 C02A C02E C02C -1.4(6) . . . . ?
C027 C02B C02D C02C -0.2(6) . . . . ?
C02A C027 C02B C02D 0.9(5) . . . . ?
C02B C027 C02A C02E -0.1(6) . . . . ?
C02D C02C C02E C02A 2.1(7) . . . . ?
C02E C02C C02D C02B -1.3(7) . . . . ?
C02G C022 C025 C029 -178.0(4) . . . . ?
C02G C022 C026 C028 178.1(4) . . . . ?
C02H C027 C02A C02E -179.3(4) . . . . ?
C02H C027 C02B C02D -179.9(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 201.3 57.6 ?
2 0.180 0.541 0.072 21.8 3.6 ?
3 0.500 0.500 0.500 173.8 37.9 ?
4 0.820 0.459 0.928 21.8 3.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.202
_oxdiff_exptl_absorpt_empirical_full_min 0.873
