# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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. 
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data_230526b_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2384326'
loop_
_audit_author_name
_audit_author_address
'Zuo Huiquan'
;Anhui Normal University 
China
;
_audit_update_record             
;
2024-09-16 deposited with the CCDC.	2024-11-19 downloaded from the CCDC.
;
_audit_creation_date             2024-08-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H49 B3 Br2 F6 N6 O2'
_chemical_formula_sum            'C56 H49 B3 Br2 F6 N6 O2'
_chemical_formula_weight         1144.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   28.42(8)
_cell_length_b                   13.14(4)
_cell_length_c                   16.94(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.25(5)
_cell_angle_gamma                90
_cell_volume                     6204(29)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5007
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.726
_cell_measurement_theta_min      2.450
_shelx_estimated_absorpt_T_max   0.821
_shelx_estimated_absorpt_T_min   0.781
_exptl_absorpt_coefficient_mu    1.366
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull reddish red'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1275
_diffrn_reflns_av_unetI/netI     0.0983
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26937
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.537
_diffrn_reflns_theta_min         1.461
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3003
_reflns_number_total             7094
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 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    ?
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         7094
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_gt           0.0607
_refine_ls_restrained_S_all      0.974
_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)+(0.1022P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1794
_refine_ls_wR_factor_ref         0.2102
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C29 \\sim C30 \\sim C28: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(C29) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.01
3. Rigid body (RIGU) restrains
 C29, C30, C28
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C30, C29, C28, C26, C25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: C30(0.5) H30(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C3(H3), C19(H19), C15(H15), C16(H16), C17(H17), C11(H11), C28(H28),
 C30(H30A)
5.b Fitted hexagon refined as free rotating group:
 C19(C15,C14,C16,C17,C18)
5.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C27(H27A,H27B,H27C), C1(H1A,H1B,H1C), C13(H13A,H13B,H13C),
 C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.42017(2) 0.50058(5) 0.44604(3) 0.1129(3) Uani 1 1 d . . . . .
F2 F 0.22324(11) 1.10429(17) 0.34265(16) 0.1071(9) Uani 1 1 d . . . . .
N3 N 0.22472(10) 0.9216(2) 0.35305(17) 0.0581(7) Uani 1 1 d . . . . .
F3 F 0.16139(10) 1.02590(19) 0.3837(2) 0.1070(9) Uani 1 1 d . . . . .
F1 F 0.53742(10) 0.68664(19) 0.73639(19) 0.1311(12) Uani 1 1 d . . . . .
O1 O 0.46363(9) 0.6821(2) 0.5805(2) 0.1110(12) Uani 1 1 d . . . . .
N1 N 0.48303(10) 0.5567(2) 0.67748(19) 0.0706(9) Uani 1 1 d . . . . .
N2 N 0.23741(13) 1.0313(2) 0.4735(2) 0.0713(9) Uani 1 1 d . . . . .
C6 C 0.26391(12) 0.8632(3) 0.38915(19) 0.0536(8) Uani 1 1 d . . . . .
C24 C 0.500000 0.3981(3) 0.750000 0.0561(12) Uani 1 2 d S T P . .
C7 C 0.29098(12) 0.8903(3) 0.4633(2) 0.0579(9) Uani 1 1 d . . . . .
C4 C 0.26617(13) 0.7760(3) 0.3399(2) 0.0612(9) Uani 1 1 d . . . . .
C8 C 0.27751(15) 0.9721(3) 0.5062(2) 0.0665(10) Uani 1 1 d . . . . .
C25 C 0.500000 0.2851(4) 0.750000 0.0618(13) Uani 1 2 d S TU P . .
C23 C 0.48210(12) 0.4498(3) 0.6796(2) 0.0619(10) Uani 1 1 d . . . . .
C22 C 0.46085(12) 0.4141(3) 0.6034(2) 0.0656(10) Uani 1 1 d . . . . .
H22 H 0.455791 0.346468 0.588027 0.079 Uiso 1 1 calc R . . . .
C3 C 0.22785(14) 0.7857(3) 0.2758(2) 0.0709(10) Uani 1 1 d . . . . .
H3 H 0.219650 0.738884 0.234229 0.085 Uiso 1 1 calc R . . . .
C2 C 0.20369(14) 0.8751(3) 0.2830(2) 0.0702(10) Uani 1 1 d . . . . .
C26 C 0.45783(15) 0.2325(3) 0.7547(3) 0.0772(11) Uani 1 1 d . U . . .
C19 C 0.37830(9) 0.70074(18) 0.57764(15) 0.0872(13) Uani 1 1 d . . . . .
H19 H 0.378711 0.647816 0.614216 0.105 Uiso 1 1 calc R . . . .
C15 C 0.33604(7) 0.7539(2) 0.54973(15) 0.0757(11) Uani 1 1 d G . . . .
H15 H 0.308170 0.736488 0.567628 0.091 Uiso 1 1 calc R . . . .
C14 C 0.33542(7) 0.83298(18) 0.49507(15) 0.0640(9) Uani 1 1 d G . . . .
C16 C 0.37708(8) 0.85896(19) 0.46832(16) 0.0875(14) Uani 1 1 d G . . . .
H16 H 0.376666 0.911892 0.431742 0.105 Uiso 1 1 calc R . . . .
C17 C 0.41934(7) 0.8058(2) 0.49623(18) 0.0996(16) Uani 1 1 d G . . . .
H17 H 0.447208 0.823221 0.478328 0.120 Uiso 1 1 calc R . . . .
C18 C 0.41995(7) 0.7267(2) 0.55089(17) 0.0836(14) Uani 1 1 d G . . . .
C21 C 0.44876(14) 0.4986(3) 0.5552(2) 0.0766(12) Uani 1 1 d . . . . .
C5 C 0.29864(15) 0.6853(3) 0.3537(3) 0.0849(12) Uani 1 1 d . . . . .
H5A H 0.331456 0.707399 0.363047 0.127 Uiso 1 1 calc GR . . . .
H5B H 0.292364 0.641970 0.307229 0.127 Uiso 1 1 calc GR . . . .
H5C H 0.292912 0.648292 0.399836 0.127 Uiso 1 1 calc GR . . . .
C20 C 0.46354(13) 0.5828(3) 0.6013(3) 0.0781(12) Uani 1 1 d . . . . .
C12 C 0.2315(2) 1.1029(3) 0.5279(3) 0.0921(14) Uani 1 1 d . . . . .
C27 C 0.41219(15) 0.2865(3) 0.7616(3) 0.0960(14) Uani 1 1 d . . . . .
H27A H 0.418467 0.333929 0.805450 0.144 Uiso 1 1 calc GR . . . .
H27B H 0.388834 0.237611 0.771195 0.144 Uiso 1 1 calc GR . . . .
H27C H 0.400091 0.322341 0.712417 0.144 Uiso 1 1 calc GR . . . .
C1 C 0.16100(16) 0.9180(4) 0.2271(3) 0.0987(15) Uani 1 1 d . . . . .
H1A H 0.135248 0.869555 0.219965 0.148 Uiso 1 1 calc GR . . . .
H1B H 0.169315 0.932418 0.175932 0.148 Uiso 1 1 calc GR . . . .
H1C H 0.151048 0.979662 0.249453 0.148 Uiso 1 1 calc GR . . . .
C9 C 0.2968(2) 1.0120(4) 0.5852(3) 0.0918(15) Uani 1 1 d . . . . .
B1 B 0.21062(19) 1.0244(3) 0.3864(3) 0.0720(13) Uani 1 1 d . . . . .
C11 C 0.2677(2) 1.0913(4) 0.5957(3) 0.1091(17) Uani 1 1 d . . . . .
H11 H 0.271570 1.131820 0.641561 0.131 Uiso 1 1 calc R . . . .
B2 B 0.500000 0.6286(5) 0.750000 0.088(2) Uani 1 2 d S T P . .
C13 C 0.1933(2) 1.1811(4) 0.5125(4) 0.130(2) Uani 1 1 d . . . . .
H13A H 0.193717 1.214002 0.462022 0.195 Uiso 1 1 calc GR . . . .
H13B H 0.198711 1.230615 0.554947 0.195 Uiso 1 1 calc GR . . . .
H13C H 0.162645 1.149348 0.510468 0.195 Uiso 1 1 calc GR . . . .
C10 C 0.3395(2) 0.9752(4) 0.6457(3) 0.130(2) Uani 1 1 d . . . . .
H10A H 0.338390 0.902443 0.649630 0.195 Uiso 1 1 calc GR . . . .
H10B H 0.338829 1.004786 0.697315 0.195 Uiso 1 1 calc GR . . . .
H10C H 0.368460 0.995116 0.628694 0.195 Uiso 1 1 calc GR . . . .
C28 C 0.45876(19) 0.1286(4) 0.7571(4) 0.128(2) Uani 1 1 d . U . . .
H28 H 0.431433 0.093199 0.763597 0.154 Uiso 1 1 calc R . . . .
C29 C 0.500000 0.0748(6) 0.750000 0.167(4) Uani 1 2 d S TU P . .
C30 C 0.4949(9) -0.0402(8) 0.7124(10) 0.166(7) Uani 0.5 1 d . U . A 2
H30A H 0.488562 -0.079493 0.665884 0.200 Uiso 1 1 calc R . . A 2
H30 H 0.466(3) -0.050(5) 0.776(5) 0.07(2) Uiso 0.5 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
Br1 C21 1.869(6) . ?
F2 B1 1.373(6) . ?
N3 C6 1.392(5) . ?
N3 C2 1.365(5) . ?
N3 B1 1.547(6) . ?
F3 B1 1.391(7) . ?
F1 B2 1.365(5) . ?
O1 C18 1.376(4) . ?
O1 C20 1.352(6) . ?
N1 C23 1.406(6) . ?
N1 C20 1.345(6) . ?
N1 B2 1.549(6) . ?
N2 C8 1.401(6) . ?
N2 C12 1.350(6) . ?
N2 B1 1.525(7) . ?
C6 C7 1.385(5) . ?
C6 C4 1.426(5) . ?
C24 C25 1.485(8) . ?
C24 C23 1.380(5) . ?
C24 C23 1.380(5) 2_656 ?
C7 C8 1.393(6) . ?
C7 C14 1.479(5) . ?
C4 C3 1.385(5) . ?
C4 C5 1.498(6) . ?
C8 C9 1.441(7) . ?
C25 C26 1.399(5) 2_656 ?
C25 C26 1.399(5) . ?
C23 C22 1.395(6) . ?
C22 C21 1.382(6) . ?
C3 C2 1.378(6) . ?
C2 C1 1.496(6) . ?
C26 C27 1.502(6) . ?
C26 C28 1.366(7) . ?
C19 C15 1.3900 . ?
C19 C18 1.3900 . ?
C15 C14 1.3900 . ?
C14 C16 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C21 C20 1.372(6) . ?
C12 C11 1.394(8) . ?
C12 C13 1.481(7) . ?
C9 C11 1.362(7) . ?
C9 C10 1.507(8) . ?
C28 C29 1.394(7) . ?
C29 C30 1.636(14) 2_656 ?
C29 C30 1.636(14) . ?
C30 C30 1.25(3) 2_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 N3 B1 124.3(3) . . ?
C2 N3 C6 108.2(3) . . ?
C2 N3 B1 127.5(3) . . ?
C20 O1 C18 117.3(3) . . ?
C23 N1 B2 126.4(3) . . ?
C20 N1 C23 105.8(3) . . ?
C20 N1 B2 127.7(4) . . ?
C8 N2 B1 124.3(3) . . ?
C12 N2 C8 108.5(4) . . ?
C12 N2 B1 126.6(4) . . ?
N3 C6 C4 108.0(3) . . ?
C7 C6 N3 120.8(3) . . ?
C7 C6 C4 131.0(3) . . ?
C23 C24 C25 119.5(2) . . ?
C23 C24 C25 119.5(2) 2_656 . ?
C23 C24 C23 121.0(5) 2_656 . ?
C6 C7 C8 120.7(3) . . ?
C6 C7 C14 118.9(3) . . ?
C8 C7 C14 120.4(3) . . ?
C6 C4 C5 130.1(3) . . ?
C3 C4 C6 105.5(3) . . ?
C3 C4 C5 124.2(4) . . ?
N2 C8 C9 107.3(4) . . ?
C7 C8 N2 120.5(4) . . ?
C7 C8 C9 132.2(4) . . ?
C26 C25 C24 119.6(3) . . ?
C26 C25 C24 119.6(3) 2_656 . ?
C26 C25 C26 120.8(5) 2_656 . ?
C24 C23 N1 120.6(3) . . ?
C24 C23 C22 130.8(4) . . ?
C22 C23 N1 108.6(3) . . ?
C21 C22 C23 106.8(4) . . ?
C2 C3 C4 109.8(4) . . ?
N3 C2 C3 108.5(3) . . ?
N3 C2 C1 123.0(4) . . ?
C3 C2 C1 128.5(4) . . ?
C25 C26 C27 122.2(4) . . ?
C28 C26 C25 118.9(4) . . ?
C28 C26 C27 118.8(4) . . ?
C15 C19 C18 120.0 . . ?
C14 C15 C19 120.0 . . ?
C15 C14 C7 121.5(2) . . ?
C16 C14 C7 118.5(3) . . ?
C16 C14 C15 120.0 . . ?
C17 C16 C14 120.0 . . ?
C18 C17 C16 120.0 . . ?
O1 C18 C19 122.8(3) . . ?
O1 C18 C17 117.0(2) . . ?
C17 C18 C19 120.0 . . ?
C22 C21 Br1 127.3(3) . . ?
C20 C21 Br1 125.3(3) . . ?
C20 C21 C22 107.4(4) . . ?
O1 C20 C21 130.2(4) . . ?
N1 C20 O1 118.3(4) . . ?
N1 C20 C21 111.4(4) . . ?
N2 C12 C11 108.4(5) . . ?
N2 C12 C13 123.3(6) . . ?
C11 C12 C13 128.3(5) . . ?
C8 C9 C10 128.6(5) . . ?
C11 C9 C8 105.7(5) . . ?
C11 C9 C10 125.7(5) . . ?
F2 B1 N3 110.9(4) . . ?
F2 B1 F3 109.8(4) . . ?
F2 B1 N2 110.1(4) . . ?
F3 B1 N3 109.3(4) . . ?
F3 B1 N2 109.9(4) . . ?
N2 B1 N3 106.8(3) . . ?
C9 C11 C12 110.2(5) . . ?
F1 B2 F1 112.0(6) . 2_656 ?
F1 B2 N1 109.8(2) 2_656 2_656 ?
F1 B2 N1 110.0(2) . 2_656 ?
F1 B2 N1 109.8(2) . . ?
F1 B2 N1 110.0(2) 2_656 . ?
N1 B2 N1 104.9(5) 2_656 . ?
C26 C28 C29 121.1(5) . . ?
C28 C29 C28 119.1(7) 2_656 . ?
C28 C29 C30 119.3(9) 2_656 2_656 ?
C28 C29 C30 119.3(9) . . ?
C28 C29 C30 116.6(9) 2_656 . ?
C28 C29 C30 116.6(9) . 2_656 ?
C30 C29 C30 44.9(11) 2_656 . ?
C30 C30 C29 67.5(6) 2_656 . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.500 354 107 ' '
2 0.500 0.000 1.000 355 107 ' '
3 0.000 0.500 0.500 354 107 ' '
4 1.000 0.500 1.000 355 107 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cu_20230806c_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2384327'
loop_
_audit_author_name
_audit_author_address
'Zuo Huiquan'
;Anhui Normal University 
China
;
_audit_update_record             
;
2024-09-16 deposited with the CCDC.	2024-11-19 downloaded from the CCDC.
;
_audit_creation_date             2024-08-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H47 B3 F6 N6 O2'
_chemical_formula_sum            'C56 H47 B3 F6 N6 O2'
_chemical_formula_weight         982.42
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.5461(6)
_cell_length_b                   17.9390(9)
_cell_length_c                   26.5942(13)
_cell_angle_alpha                79.276(3)
_cell_angle_beta                 85.459(3)
_cell_angle_gamma                89.219(3)
_cell_volume                     5395.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9802
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      67.31
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   0.899
_shelx_estimated_absorpt_T_min   0.880
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.4218
_diffrn_reflns_av_unetI/netI     0.1781
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            107648
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        63.685
_diffrn_reflns_theta_max         63.685
_diffrn_reflns_theta_min         2.507
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12203
_reflns_number_total             17663
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1337
_refine_ls_number_reflns         17663
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1350
_refine_ls_R_factor_gt           0.1142
_refine_ls_restrained_S_all      1.088
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2820
_refine_ls_wR_factor_ref         0.3104
_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:
 C00S(H00S), C00Z(H00Z), C018(H018), C01E(H01E), C01G(H01G), C01M(H01M),
 C01Q(H01Q), C01T(H01T), C020(H020), C023(H023), C024(H024), C02F(H02F),
 C02I(H02I), C02L(H02L), C02O(H02O), C02U(H02U), C02V(H02V), C02W(H02W),
 C02X(H02X), C02Y(H02Y), C032(H032), C034(H034), C038(H038), C03B(H0AA),
 C03C(H1AA), C03O(H6AA), C03P(H7AA), C040(H040)
2.b Idealised Me refined as rotating group:
 C02M(H02D,H02E,H02G), C02N(H02H,H02J,H02K), C02R(H02A,H02B,H02C), C033(H03Z,H,
 HA), C035(H03A,H03B,H03C), C037(H03,HB,HC), C039(H03D,H03E,H03F), C03A(H03G,
 H03H,H03I), C03G(H03J,H03K,H03L), C03H(H2AA,HD,HE), C03K(H3AA,HF,HG),
 C03L(H4AA,HH,HI), C03M(H5AA,HJ,HK), C03Q(H03M,H03N,H03O), C03R(H8AA,HL,HM),
 C03S(H03P,H03Q,H03R), C03W(H03S,H03T,H03U), C03X(H03V,H03W,H03X), C03Y(H03Y,HN,
 HO), C03Z(H9AA,HP,HQ), C041(H04A,H04B,H04C), C042(H04D,H04E,H04F)
;
_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
F001 F 0.39142(18) 0.08234(11) 1.22059(7) 0.0731(5) Uani 1 1 d . . . . .
F002 F 0.3942(2) 0.15138(11) 1.28185(8) 0.0810(6) Uani 1 1 d . . . . .
F003 F 0.8222(2) 0.65596(10) 0.92815(8) 0.0819(6) Uani 1 1 d . . . . .
F004 F 0.5242(2) -0.17541(11) 1.08809(10) 0.0840(6) Uani 1 1 d . . . . .
O005 O 0.3574(2) -0.02123(12) 1.34802(8) 0.0638(6) Uani 1 1 d . . . . .
F006 F 0.9894(2) 0.92902(11) 0.40834(9) 0.0880(7) Uani 1 1 d . . . . .
F007 F 0.9897(2) 0.59058(13) 0.92324(9) 0.0848(6) Uani 1 1 d . . . . .
F008 F 1.0130(2) 0.40270(14) 0.79435(8) 0.0899(7) Uani 1 1 d . . . . .
O009 O 0.9460(2) 0.24073(12) 0.87234(8) 0.0637(6) Uani 1 1 d . . . . .
O00A O 1.0325(2) 0.50624(14) 0.68010(9) 0.0705(6) Uani 1 1 d . . . . .
F00B F 0.5750(3) -0.43080(14) 1.59901(12) 0.1062(9) Uani 1 1 d . . . . .
F00C F 0.3998(3) -0.41646(14) 1.64125(9) 0.1041(8) Uani 1 1 d . . . . .
O00D O 0.4784(2) 0.26607(13) 1.17308(10) 0.0724(7) Uani 1 1 d . . . . .
F00E F 0.8069(2) 0.88552(16) 0.40913(10) 0.1014(8) Uani 1 1 d . . . . .
F00F F 0.6934(3) -0.16842(13) 1.12298(9) 0.0999(8) Uani 1 1 d . . . . .
F00G F 1.0075(3) 0.31451(15) 0.74391(10) 0.1056(9) Uani 1 1 d . . . . .
N00H N 0.8832(2) 0.57980(13) 1.00556(10) 0.0575(6) Uani 1 1 d . . . . .
N00I N 0.6017(2) -0.05178(14) 1.08683(10) 0.0583(6) Uani 1 1 d . . . . .
N00J N 0.6940(2) -0.13593(13) 1.03170(11) 0.0596(6) Uani 1 1 d . . . . .
N00K N 0.8479(2) 0.31968(14) 0.80399(9) 0.0553(6) Uani 1 1 d . . . . .
N00L N 0.4122(3) -0.39887(14) 1.54957(11) 0.0637(7) Uani 1 1 d . . . . .
N00M N 0.9591(3) 0.79438(14) 0.42380(10) 0.0607(7) Uani 1 1 d . . . . .
N00N N 0.8914(3) 0.87099(15) 0.48890(11) 0.0698(8) Uani 1 1 d . . . . .
N00O N 0.8096(2) 0.52152(14) 0.93687(10) 0.0583(6) Uani 1 1 d . . . . .
N00P N 0.5159(2) 0.04033(15) 1.28895(10) 0.0616(7) Uani 1 1 d . . . . .
N00Q N 0.8827(2) 0.42101(14) 0.72782(9) 0.0566(6) Uani 1 1 d . . . . .
N00R N 0.5643(2) 0.15331(15) 1.22223(11) 0.0626(7) Uani 1 1 d . . . . .
C00S C 0.6699(3) 0.26127(17) 0.82915(11) 0.0559(7) Uani 1 1 d . . . . .
H00S H 0.591444 0.249379 0.830664 0.067 Uiso 1 1 calc R . . . .
N00T N 0.4989(3) -0.30563(16) 1.59293(11) 0.0791(9) Uani 1 1 d . . . . .
C00U C 0.5737(3) 0.34794(19) 0.73400(12) 0.0605(8) Uani 1 1 d . . . . .
C00V C 0.6908(3) 0.36223(16) 0.74906(11) 0.0525(7) Uani 1 1 d . . . . .
C00W C 0.7304(3) 0.31700(16) 0.79269(11) 0.0538(7) Uani 1 1 d . . . . .
C00X C 0.8550(3) 0.26519(17) 0.84529(12) 0.0567(7) Uani 1 1 d . . . . .
C00Y C 0.7432(3) -0.07213(17) 0.99911(13) 0.0601(8) Uani 1 1 d . . . . .
C00Z C 0.7397(3) 0.47045(17) 0.67382(11) 0.0563(7) Uani 1 1 d . . . . .
H00Z H 0.668881 0.478324 0.659265 0.068 Uiso 1 1 calc R . . . .
C010 C 0.7440(3) 0.47137(16) 0.97458(13) 0.0592(8) Uani 1 1 d . . . . .
C011 C 0.7649(3) 0.41556(17) 0.71721(12) 0.0558(7) Uani 1 1 d . . . . .
C012 C 0.8114(3) 0.53103(17) 1.04215(13) 0.0595(8) Uani 1 1 d . . . . .
C013 C 0.7500(3) 0.22756(17) 0.86232(11) 0.0557(7) Uani 1 1 d . . . . .
C014 C 0.7824(3) 0.06586(17) 0.97613(12) 0.0589(8) Uani 1 1 d . . . . .
C015 C 0.5341(3) -0.02535(19) 1.12389(13) 0.0657(8) Uani 1 1 d . . . . .
C016 C 0.9088(3) 0.80817(19) 0.52726(13) 0.0671(9) Uani 1 1 d . . . . .
C017 C 0.3991(3) -0.34086(18) 1.50743(13) 0.0606(8) Uani 1 1 d . . . . .
C018 C 0.6542(3) -0.0449(2) 1.32369(14) 0.0672(9) Uani 1 1 d . . . . .
H018 H 0.724677 -0.069342 1.329661 0.081 Uiso 1 1 calc R . . . .
C019 C 0.5581(3) 0.2825(2) 0.71304(13) 0.0676(9) Uani 1 1 d . . . . .
C01A C 0.4692(3) -0.01182(18) 1.32748(12) 0.0597(8) Uani 1 1 d . . . . .
C01B C 0.6491(3) 0.01083(17) 1.05238(12) 0.0616(8) Uani 1 1 d . . . . .
C01C C 0.8975(3) 0.18083(17) 0.90998(12) 0.0587(8) Uani 1 1 d . . . . .
C01D C 0.3662(3) -0.08445(18) 1.38795(12) 0.0606(8) Uani 1 1 d . . . . .
C01E C 0.7216(3) 0.11084(16) 0.93830(11) 0.0577(8) Uani 1 1 d . . . . .
H01E H 0.643838 0.101202 0.935186 0.069 Uiso 1 1 calc R . . . .
C01F C 0.8423(3) 0.50997(17) 0.65754(12) 0.0562(7) Uani 1 1 d . . . . .
C01G C 0.8979(4) 0.08033(18) 0.98052(14) 0.0692(9) Uani 1 1 d . . . . .
H01G H 0.935675 0.050445 1.006686 0.083 Uiso 1 1 calc R . . . .
C01H C 0.7157(3) 0.06237(19) 1.25080(13) 0.0640(8) Uani 1 1 d . . . . .
C01I C 0.7235(3) -0.00041(16) 1.01026(11) 0.0581(8) Uani 1 1 d . . . . .
C01J C 0.9692(3) 0.73132(17) 0.46376(13) 0.0606(8) Uani 1 1 d . . . . .
C01K C 0.9232(3) 0.47701(18) 0.69119(12) 0.0595(8) Uani 1 1 d . . . . .
C01L C 0.8390(3) 0.0365(2) 1.24690(14) 0.0675(9) Uani 1 1 d . . . . .
C01M C 0.8805(3) 0.62588(18) 0.58115(12) 0.0603(8) Uani 1 1 d . . . . .
H01M H 0.805563 0.631464 0.570520 0.072 Uiso 1 1 calc R . . . .
C01N C 0.4788(3) -0.11231(18) 1.39181(12) 0.0601(8) Uani 1 1 d . . . . .
C01O C 0.9067(3) 0.56841(18) 0.62206(12) 0.0591(8) Uani 1 1 d . . . . .
C01P C 0.6703(3) 0.42366(18) 1.06577(14) 0.0632(8) Uani 1 1 d . . . . .
C01Q C 0.9602(3) 0.13789(19) 0.94737(14) 0.0682(9) Uani 1 1 d . . . . .
H01Q H 1.038419 0.146845 0.950141 0.082 Uiso 1 1 calc R . . . .
C01R C 0.4078(3) -0.20430(18) 1.46465(12) 0.0614(8) Uani 1 1 d . . . . .
C01S C 0.6813(3) 0.12919(19) 1.21996(14) 0.0636(8) Uani 1 1 d . . . . .
C01T C 0.5013(3) -0.17297(18) 1.43017(13) 0.0622(8) Uani 1 1 d . . . . .
H01T H 0.575941 -0.192561 1.433153 0.075 Uiso 1 1 calc R . . . .
C01U C 0.5478(3) -0.06358(18) 1.35028(13) 0.0628(8) Uani 1 1 d . . . . .
C01V C 0.6341(3) 0.01895(19) 1.28566(13) 0.0626(8) Uani 1 1 d . . . . .
C01W C 0.9460(3) 0.62194(19) 1.03103(15) 0.0690(9) Uani 1 1 d . . . . .
C01X C 0.4302(3) -0.26665(18) 1.50842(12) 0.0617(8) Uani 1 1 d . . . . .
C01Y C 0.7794(3) 0.17004(17) 0.90555(11) 0.0561(7) Uani 1 1 d . . . . .
C01Z C 0.9460(3) 0.73936(18) 0.51447(13) 0.0612(8) Uani 1 1 d . . . . .
C020 C 0.2957(3) -0.1763(2) 1.45858(13) 0.0673(9) Uani 1 1 d . . . . .
H020 H 0.234898 -0.198926 1.481022 0.081 Uiso 1 1 calc R . . . .
C021 C 0.7430(3) 0.47725(16) 1.02655(13) 0.0574(7) Uani 1 1 d . . . . .
C022 C 0.6926(4) 0.41822(19) 0.94964(16) 0.0734(10) Uani 1 1 d . . . . .
C023 C 0.7502(3) 0.18171(19) 1.18418(15) 0.0696(9) Uani 1 1 d . . . . .
H023 H 0.829449 0.178408 1.175440 0.083 Uiso 1 1 calc R . . . .
C024 C 0.7237(3) 0.36079(18) 1.09412(14) 0.0635(8) Uani 1 1 d . . . . .
H024 H 0.803338 0.353340 1.089304 0.076 Uiso 1 1 calc R . . . .
C025 C 0.6554(3) 0.30964(18) 1.12965(14) 0.0631(8) Uani 1 1 d . . . . .
C026 C 0.6749(3) 0.23972(18) 1.16455(14) 0.0634(8) Uani 1 1 d . . . . .
C027 C 0.5660(3) 0.21871(18) 1.18852(14) 0.0630(8) Uani 1 1 d . . . . .
C028 C 0.9702(3) 0.67492(19) 0.55656(13) 0.0651(8) Uani 1 1 d . . . . .
C029 C 1.0028(4) 0.66781(19) 0.44066(15) 0.0719(9) Uani 1 1 d . . . . .
C02A C 0.8738(3) -0.0096(2) 1.21203(17) 0.0788(10) Uani 1 1 d . . . . .
C02B C 0.3512(4) -0.3742(2) 1.46846(14) 0.0717(9) Uani 1 1 d . . . . .
C02C C 0.8004(4) -0.0975(2) 0.95566(15) 0.0736(9) Uani 1 1 d . . . . .
C02D C 1.0192(3) 0.5636(2) 0.63731(13) 0.0671(9) Uani 1 1 d . . . . .
C02E C 0.5370(3) 0.32371(19) 1.13631(15) 0.0705(9) Uani 1 1 d . . . . .
C02F C 0.5534(3) 0.4352(2) 1.07345(16) 0.0757(10) Uani 1 1 d . . . . .
H02F H 0.519990 0.477492 1.054250 0.091 Uiso 1 1 calc R . . . .
C02G C 0.9889(4) 0.7715(2) 0.37867(14) 0.0696(9) Uani 1 1 d . . . . .
C02H C 0.8328(4) 0.5461(2) 1.09142(14) 0.0729(9) Uani 1 1 d . . . . .
C02I C 1.0166(4) 0.6953(2) 0.38814(15) 0.0791(10) Uani 1 1 d . . . . .
H02I H 1.040658 0.666890 0.363308 0.095 Uiso 1 1 calc R . . . .
C02J C 0.3740(4) -0.46461(19) 1.53829(16) 0.0735(10) Uani 1 1 d . . . . .
C02K C 0.6068(4) 0.07809(19) 1.06940(14) 0.0755(10) Uani 1 1 d . . . . .
C02L C 0.2719(3) -0.11563(19) 1.41993(13) 0.0669(9) Uani 1 1 d . . . . .
H02L H 0.196916 -0.097099 1.415851 0.080 Uiso 1 1 calc R . . . .
C02M C 0.4746(4) -0.0761(2) 1.16847(16) 0.0828(11) Uani 1 1 d . . . . .
H02D H 0.410486 -0.100699 1.157406 0.124 Uiso 1 1 calc GR . . . .
H02E H 0.446460 -0.046796 1.193646 0.124 Uiso 1 1 calc GR . . . .
H02G H 0.528304 -0.113631 1.183269 0.124 Uiso 1 1 calc GR . . . .
C02N C 0.6546(4) 0.2268(2) 0.70707(16) 0.0852(11) Uani 1 1 d . . . . .
H02H H 0.724255 0.253885 0.692627 0.128 Uiso 1 1 calc GR . . . .
H02J H 0.633194 0.193899 0.684722 0.128 Uiso 1 1 calc GR . . . .
H02K H 0.668008 0.197209 0.740058 0.128 Uiso 1 1 calc GR . . . .
C02O C 1.0808(4) 0.6659(2) 0.57237(15) 0.0805(11) Uani 1 1 d . . . . .
H02O H 1.138627 0.698831 0.555219 0.097 Uiso 1 1 calc R . . . .
C02P C 0.4820(4) 0.3985(3) 0.73799(16) 0.0833(11) Uani 1 1 d . . . . .
C02Q C 0.7197(3) -0.19731(19) 1.01062(17) 0.0730(10) Uani 1 1 d . . . . .
C02R C 1.0292(4) 0.6818(2) 1.00475(19) 0.0864(12) Uani 1 1 d . . . . .
H02A H 0.987330 0.723398 0.986385 0.130 Uiso 1 1 calc GR . . . .
H02B H 1.082047 0.661290 0.981116 0.130 Uiso 1 1 calc GR . . . .
H02C H 1.072075 0.699347 1.029784 0.130 Uiso 1 1 calc GR . . . .
C02S C 0.4784(4) -0.24814(19) 1.55072(14) 0.0735(10) Uani 1 1 d . . . . .
C02T C 0.7994(4) 0.5012(2) 0.89100(14) 0.0723(9) Uani 1 1 d . . . . .
C02U C 0.9158(4) 0.6009(2) 1.08404(15) 0.0781(10) Uani 1 1 d . . . . .
H02U H 0.947398 0.620999 1.109723 0.094 Uiso 1 1 calc R . . . .
C02V C 1.1104(4) 0.6091(2) 0.61344(16) 0.0840(12) Uani 1 1 d . . . . .
H02V H 1.185597 0.602692 0.623656 0.101 Uiso 1 1 calc R . . . .
C02W C 0.7284(4) 0.4377(2) 0.89849(16) 0.0801(11) Uani 1 1 d . . . . .
H02W H 0.708298 0.412455 0.872916 0.096 Uiso 1 1 calc R . . . .
C02X C 0.5344(4) 0.0539(2) 1.11309(15) 0.0794(11) Uani 1 1 d . . . . .
H02X H 0.492772 0.085167 1.132205 0.095 Uiso 1 1 calc R . . . .
C02Y C 0.4826(4) 0.3852(2) 1.10935(18) 0.0845(12) Uani 1 1 d . . . . .
H02Y H 0.403138 0.393286 1.114630 0.101 Uiso 1 1 calc R . . . .
C02Z C 0.8806(5) 0.8319(2) 0.57548(15) 0.0854(12) Uani 1 1 d . . . . .
C030 C 1.0673(4) -0.0161(3) 1.2411(2) 0.0960(15) Uani 1 1 d . . . . .
C031 C 0.8571(5) 0.9306(2) 0.51083(18) 0.0934(13) Uani 1 1 d . . . . .
C032 C 0.9883(4) -0.0349(3) 1.21004(19) 0.0912(13) Uani 1 1 d . . . . .
H032 H 1.011813 -0.065700 1.186627 0.109 Uiso 1 1 calc R . . . .
C033 C 0.9929(5) 0.8245(2) 0.32851(15) 0.0915(13) Uani 1 1 d . . . . .
H03Z H 0.916287 0.843626 0.322212 0.137 Uiso 1 1 calc GR . . . .
H H 1.020972 0.798183 0.301692 0.137 Uiso 1 1 calc GR . . . .
HA H 1.044000 0.866021 0.329196 0.137 Uiso 1 1 calc GR . . . .
C034 C 0.3367(4) -0.4502(2) 1.48935(17) 0.0838(11) Uani 1 1 d . . . . .
H034 H 0.306381 -0.486207 1.472967 0.101 Uiso 1 1 calc R . . . .
C035 C 0.3261(5) -0.3377(3) 1.41550(17) 0.0943(13) Uani 1 1 d . . . . .
H03A H 0.397767 -0.323053 1.395446 0.141 Uiso 1 1 calc GR . . . .
H03B H 0.278822 -0.293553 1.416813 0.141 Uiso 1 1 calc GR . . . .
H03C H 0.285584 -0.372887 1.400056 0.141 Uiso 1 1 calc GR . . . .
C036 C 0.9175(4) 0.0559(2) 1.27973(19) 0.0870(12) Uani 1 1 d . . . . .
C037 C 1.0198(5) 0.5873(2) 0.4656(2) 0.0964(14) Uani 1 1 d . . . . .
H03 H 1.083759 0.584083 0.486891 0.145 Uiso 1 1 calc GR . . . .
HB H 1.036072 0.556963 0.439717 0.145 Uiso 1 1 calc GR . . . .
HC H 0.950521 0.568895 0.486334 0.145 Uiso 1 1 calc GR . . . .
C038 C 1.0317(4) 0.0295(3) 1.2753(2) 0.0990(16) Uani 1 1 d . . . . .
H038 H 1.085178 0.043332 1.296328 0.119 Uiso 1 1 calc R . . . .
C039 C 0.5085(6) -0.0987(2) 1.5318(2) 0.118(2) Uani 1 1 d . . . . .
H03D H 0.429034 -0.085260 1.526449 0.177 Uiso 1 1 calc GR . . . .
H03E H 0.551790 -0.096372 1.499188 0.177 Uiso 1 1 calc GR . . . .
H03F H 0.541297 -0.063888 1.550157 0.177 Uiso 1 1 calc GR . . . .
C03A C 0.6167(5) 0.3510(2) 0.9726(2) 0.1034(16) Uani 1 1 d . . . . .
H03G H 0.547982 0.367902 0.989888 0.155 Uiso 1 1 calc GR . . . .
H03H H 0.658517 0.316379 0.996622 0.155 Uiso 1 1 calc GR . . . .
H03I H 0.595287 0.325929 0.945775 0.155 Uiso 1 1 calc GR . . . .
C03B C 0.4508(4) 0.2697(3) 0.69630(18) 0.0968(14) Uani 1 1 d . . . . .
H0AA H 0.440257 0.225980 0.683144 0.116 Uiso 1 1 calc R . . . .
C03C C 0.7839(4) -0.1750(2) 0.96406(18) 0.0861(12) Uani 1 1 d . . . . .
H1AA H 0.811414 -0.207036 0.942049 0.103 Uiso 1 1 calc R . . . .
B03D B 0.8780(4) 0.5891(2) 0.94697(16) 0.0612(9) Uani 1 1 d . . . . .
C03E C 0.5138(5) -0.1788(2) 1.56274(17) 0.0985(15) Uani 1 1 d . . . . .
B03F B 0.6281(4) -0.1357(2) 1.08479(15) 0.0611(9) Uani 1 1 d . . . . .
C03G C 0.3723(5) -0.5384(2) 1.5755(2) 0.1006(15) Uani 1 1 d . . . . .
H03J H 0.303483 -0.541202 1.598500 0.151 Uiso 1 1 calc GR . . . .
H03K H 0.439668 -0.541672 1.594768 0.151 Uiso 1 1 calc GR . . . .
H03L H 0.372749 -0.579594 1.557040 0.151 Uiso 1 1 calc GR . . . .
C03H C 0.6814(5) -0.2754(2) 1.0358(2) 0.1014(16) Uani 1 1 d . . . . .
H2AA H 0.719374 -0.290474 1.066920 0.152 Uiso 1 1 calc GR . . . .
HD H 0.701460 -0.310091 1.013025 0.152 Uiso 1 1 calc GR . . . .
HE H 0.598786 -0.275863 1.043616 0.152 Uiso 1 1 calc GR . . . .
C03I C 0.5453(6) -0.2733(3) 1.62850(17) 0.1081(18) Uani 1 1 d . . . . .
B03J B 0.4605(4) 0.1081(2) 1.25357(13) 0.0582(9) Uani 1 1 d . . . . .
C03K C 0.6287(6) 0.1597(2) 1.04578(18) 0.1059(17) Uani 1 1 d . . . . .
H3AA H 0.710665 0.169620 1.042733 0.159 Uiso 1 1 calc GR . . . .
HF H 0.589814 0.191462 1.067122 0.159 Uiso 1 1 calc GR . . . .
HG H 0.599590 0.170244 1.012360 0.159 Uiso 1 1 calc GR . . . .
C03L C 0.8841(6) 0.7851(3) 0.62911(16) 0.1080(17) Uani 1 1 d . . . . .
H4AA H 0.832144 0.742707 0.633110 0.162 Uiso 1 1 calc GR . . . .
HH H 0.860774 0.815990 0.653971 0.162 Uiso 1 1 calc GR . . . .
HI H 0.961735 0.766946 0.634167 0.162 Uiso 1 1 calc GR . . . .
C03M C 0.8629(5) -0.0538(3) 0.90862(18) 0.0997(15) Uani 1 1 d . . . . .
H5AA H 0.810550 -0.018353 0.890623 0.150 Uiso 1 1 calc GR . . . .
HJ H 0.891964 -0.088066 0.886834 0.150 Uiso 1 1 calc GR . . . .
HK H 0.926634 -0.026828 0.918004 0.150 Uiso 1 1 calc GR . . . .
B03N B 0.9116(4) 0.8719(2) 0.43066(15) 0.0642(10) Uani 1 1 d . . . . .
C03O C 0.3747(4) 0.3816(4) 0.7206(2) 0.1131(19) Uani 1 1 d . . . . .
H6AA H 0.311807 0.413603 0.724255 0.136 Uiso 1 1 calc R . . . .
C03P C 0.8513(6) 0.9062(3) 0.56467(19) 0.1114(17) Uani 1 1 d . . . . .
H7AA H 0.830748 0.936411 0.588831 0.134 Uiso 1 1 calc R . . . .
C03Q C 0.8570(5) 0.5436(3) 0.84216(16) 0.0986(14) Uani 1 1 d . . . . .
H03M H 0.939744 0.540585 0.843625 0.148 Uiso 1 1 calc GR . . . .
H03N H 0.833184 0.595720 0.837393 0.148 Uiso 1 1 calc GR . . . .
H03O H 0.835114 0.521669 0.813981 0.148 Uiso 1 1 calc GR . . . .
C03R C 0.4969(5) 0.4674(3) 0.7615(2) 0.1088(16) Uani 1 1 d . . . . .
H8AA H 0.519758 0.451966 0.795841 0.163 Uiso 1 1 calc GR . . . .
HL H 0.424661 0.494504 0.762409 0.163 Uiso 1 1 calc GR . . . .
HM H 0.555589 0.499764 0.741366 0.163 Uiso 1 1 calc GR . . . .
C03S C 0.7787(5) 0.5092(3) 1.14321(17) 0.1105(17) Uani 1 1 d . . . . .
H03P H 0.798907 0.456383 1.149802 0.166 Uiso 1 1 calc GR . . . .
H03Q H 0.695709 0.514243 1.143716 0.166 Uiso 1 1 calc GR . . . .
H03R H 0.806803 0.533388 1.169172 0.166 Uiso 1 1 calc GR . . . .
B03T B 0.9449(4) 0.3644(2) 0.76792(14) 0.0595(9) Uani 1 1 d . . . . .
B03U B 0.4719(4) -0.3896(2) 1.59719(16) 0.0735(11) Uani 1 1 d . . . . .
C03V C 0.3604(5) 0.3185(4) 0.6983(2) 0.1158(19) Uani 1 1 d . . . . .
C03W C 0.7939(5) -0.0330(4) 1.1764(2) 0.1225(19) Uani 1 1 d . . . . .
H03S H 0.762307 0.011309 1.155996 0.184 Uiso 1 1 calc GR . . . .
H03T H 0.731768 -0.063086 1.195889 0.184 Uiso 1 1 calc GR . . . .
H03U H 0.836019 -0.062340 1.154279 0.184 Uiso 1 1 calc GR . . . .
C03X C 0.5790(7) -0.3178(3) 1.67824(19) 0.133(2) Uani 1 1 d . . . . .
H03V H 0.627750 -0.359386 1.671921 0.199 Uiso 1 1 calc GR . . . .
H03W H 0.510489 -0.337010 1.699175 0.199 Uiso 1 1 calc GR . . . .
H03X H 0.620645 -0.285621 1.695692 0.199 Uiso 1 1 calc GR . . . .
C03Y C 1.1901(4) -0.0460(4) 1.2368(3) 0.142(3) Uani 1 1 d . . . . .
H03Y H 1.232426 -0.017093 1.207250 0.213 Uiso 1 1 calc GR . . . .
HN H 1.188243 -0.098364 1.233469 0.213 Uiso 1 1 calc GR . . . .
HO H 1.227669 -0.041678 1.267114 0.213 Uiso 1 1 calc GR . . . .
C03Z C 0.8318(7) 1.0063(3) 0.4799(2) 0.124(2) Uani 1 1 d . . . . .
H9AA H 0.902741 1.028738 0.462820 0.186 Uiso 1 1 calc GR . . . .
HP H 0.797686 1.038450 0.502165 0.186 Uiso 1 1 calc GR . . . .
HQ H 0.778760 1.000489 0.454900 0.186 Uiso 1 1 calc GR . . . .
C040 C 0.5553(7) -0.1955(3) 1.61045(18) 0.124(2) Uani 1 1 d . . . . .
H040 H 0.585227 -0.160610 1.627875 0.148 Uiso 1 1 calc R . . . .
C041 C 0.8773(6) 0.1032(4) 1.3196(3) 0.132(2) Uani 1 1 d . . . . .
H04A H 0.806737 0.082219 1.337965 0.198 Uiso 1 1 calc GR . . . .
H04B H 0.863685 0.154387 1.302819 0.198 Uiso 1 1 calc GR . . . .
H04C H 0.936163 0.102924 1.343189 0.198 Uiso 1 1 calc GR . . . .
C042 C 0.2444(5) 0.3051(6) 0.6796(4) 0.195(4) Uani 1 1 d . . . . .
H04D H 0.255709 0.290764 0.646555 0.292 Uiso 1 1 calc GR . . . .
H04E H 0.199181 0.350771 0.676917 0.292 Uiso 1 1 calc GR . . . .
H04F H 0.204329 0.265220 0.703437 0.292 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
F001 B03J 1.374(4) . ?
F002 B03J 1.366(4) . ?
F003 B03D 1.382(4) . ?
F004 B03F 1.391(5) . ?
O005 C01A 1.362(4) . ?
O005 C01D 1.411(4) . ?
F006 B03N 1.387(5) . ?
F007 B03D 1.388(5) . ?
F008 B03T 1.367(4) . ?
O009 C00X 1.343(4) . ?
O009 C01C 1.413(4) . ?
O00A C01K 1.362(4) . ?
O00A C02D 1.402(4) . ?
F00B B03U 1.392(6) . ?
F00C B03U 1.394(5) . ?
O00D C027 1.351(4) . ?
O00D C02E 1.422(4) . ?
F00E B03N 1.378(5) . ?
F00F B03F 1.353(4) . ?
F00G B03T 1.361(5) . ?
N00H C012 1.405(4) . ?
N00H C01W 1.356(4) . ?
N00H B03D 1.542(5) . ?
N00I C015 1.359(5) . ?
N00I C01B 1.398(4) . ?
N00I B03F 1.542(5) . ?
N00J C00Y 1.398(4) . ?
N00J C02Q 1.345(4) . ?
N00J B03F 1.550(5) . ?
N00K C00W 1.416(4) . ?
N00K C00X 1.334(4) . ?
N00K B03T 1.545(5) . ?
N00L C017 1.396(4) . ?
N00L C02J 1.357(5) . ?
N00L B03U 1.525(5) . ?
N00M C01J 1.411(4) . ?
N00M C02G 1.357(5) . ?
N00M B03N 1.525(5) . ?
N00N C016 1.396(4) . ?
N00N C031 1.350(5) . ?
N00N B03N 1.545(5) . ?
N00O C010 1.397(4) . ?
N00O C02T 1.351(5) . ?
N00O B03D 1.532(5) . ?
N00P C01A 1.336(4) . ?
N00P C01V 1.413(5) . ?
N00P B03J 1.556(4) . ?
N00Q C011 1.419(4) . ?
N00Q C01K 1.324(4) . ?
N00Q B03T 1.544(4) . ?
N00R C01S 1.413(5) . ?
N00R C027 1.337(4) . ?
N00R B03J 1.552(5) . ?
C00S C00W 1.406(4) . ?
C00S C013 1.383(4) . ?
N00T C02S 1.409(4) . ?
N00T C03I 1.345(5) . ?
N00T B03U 1.525(5) . ?
C00U C00V 1.479(5) . ?
C00U C019 1.409(5) . ?
C00U C02P 1.395(5) . ?
C00V C00W 1.392(4) . ?
C00V C011 1.404(4) . ?
C00X C013 1.398(5) . ?
C00Y C01I 1.385(4) . ?
C00Y C02C 1.430(5) . ?
C00Z C011 1.417(4) . ?
C00Z C01F 1.386(5) . ?
C010 C021 1.405(5) . ?
C010 C022 1.420(5) . ?
C012 C021 1.396(5) . ?
C012 C02H 1.427(5) . ?
C013 C01Y 1.453(4) . ?
C014 C01E 1.396(4) . ?
C014 C01G 1.380(5) . ?
C014 C01I 1.491(4) . ?
C015 C02M 1.481(5) . ?
C015 C02X 1.397(5) . ?
C016 C01Z 1.394(5) . ?
C016 C02Z 1.437(6) . ?
C017 C01X 1.389(5) . ?
C017 C02B 1.438(5) . ?
C018 C01U 1.381(5) . ?
C018 C01V 1.409(4) . ?
C019 C02N 1.506(6) . ?
C019 C03B 1.385(6) . ?
C01A C01U 1.381(5) . ?
C01B C01I 1.400(5) . ?
C01B C02K 1.432(5) . ?
C01C C01Q 1.386(4) . ?
C01C C01Y 1.397(5) . ?
C01D C01N 1.391(5) . ?
C01D C02L 1.384(5) . ?
C01E C01Y 1.384(4) . ?
C01F C01K 1.394(4) . ?
C01F C01O 1.444(4) . ?
C01G C01Q 1.394(5) . ?
C01H C01L 1.494(5) . ?
C01H C01S 1.393(4) . ?
C01H C01V 1.402(5) . ?
C01J C01Z 1.387(5) . ?
C01J C029 1.427(5) . ?
C01L C02A 1.387(6) . ?
C01L C036 1.397(5) . ?
C01M C01O 1.401(4) . ?
C01M C028 1.406(5) . ?
C01N C01T 1.383(4) . ?
C01N C01U 1.462(5) . ?
C01O C02D 1.388(5) . ?
C01P C021 1.492(4) . ?
C01P C024 1.399(5) . ?
C01P C02F 1.368(5) . ?
C01R C01T 1.410(5) . ?
C01R C01X 1.493(4) . ?
C01R C020 1.392(5) . ?
C01S C023 1.412(5) . ?
C01W C02R 1.486(5) . ?
C01W C02U 1.407(6) . ?
C01X C02S 1.389(5) . ?
C01Z C028 1.492(4) . ?
C020 C02L 1.392(5) . ?
C022 C02W 1.372(6) . ?
C022 C03A 1.504(6) . ?
C023 C026 1.398(5) . ?
C024 C025 1.391(5) . ?
C025 C026 1.442(4) . ?
C025 C02E 1.391(5) . ?
C026 C027 1.388(5) . ?
C028 C02O 1.373(5) . ?
C029 C02I 1.389(5) . ?
C029 C037 1.491(5) . ?
C02A C032 1.391(6) . ?
C02A C03W 1.492(7) . ?
C02B C034 1.381(5) . ?
C02B C035 1.487(5) . ?
C02C C03C 1.380(5) . ?
C02C C03M 1.486(6) . ?
C02D C02V 1.379(5) . ?
C02E C02Y 1.373(5) . ?
C02F C02Y 1.401(5) . ?
C02G C02I 1.381(5) . ?
C02G C033 1.485(5) . ?
C02H C02U 1.359(6) . ?
C02H C03S 1.504(6) . ?
C02J C034 1.381(6) . ?
C02J C03G 1.497(5) . ?
C02K C02X 1.380(6) . ?
C02K C03K 1.498(5) . ?
C02O C02V 1.409(5) . ?
C02P C03O 1.412(7) . ?
C02P C03R 1.503(7) . ?
C02Q C03C 1.387(6) . ?
C02Q C03H 1.492(5) . ?
C02S C03E 1.414(6) . ?
C02T C02W 1.386(6) . ?
C02T C03Q 1.489(6) . ?
C02Z C03L 1.517(6) . ?
C02Z C03P 1.355(7) . ?
C030 C032 1.363(7) . ?
C030 C038 1.369(8) . ?
C030 C03Y 1.513(7) . ?
C031 C03P 1.414(7) . ?
C031 C03Z 1.489(6) . ?
C036 C038 1.398(7) . ?
C036 C041 1.519(9) . ?
C039 C03E 1.520(5) . ?
C03B C03V 1.357(9) . ?
C03E C040 1.371(6) . ?
C03I C03X 1.489(6) . ?
C03I C040 1.393(6) . ?
C03O C03V 1.389(9) . ?
C03V C042 1.502(8) . ?

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
C01A O005 C01D 102.2(2) . . ?
C00X O009 C01C 102.7(2) . . ?
C01K O00A C02D 102.7(2) . . ?
C027 O00D C02E 102.4(3) . . ?
C012 N00H B03D 124.7(3) . . ?
C01W N00H C012 107.8(3) . . ?
C01W N00H B03D 127.1(3) . . ?
C015 N00I C01B 107.8(3) . . ?
C015 N00I B03F 126.3(3) . . ?
C01B N00I B03F 125.8(3) . . ?
C00Y N00J B03F 125.1(3) . . ?
C02Q N00J C00Y 108.5(3) . . ?
C02Q N00J B03F 126.2(3) . . ?
C00W N00K B03T 124.7(2) . . ?
C00X N00K C00W 103.9(2) . . ?
C00X N00K B03T 130.1(3) . . ?
C017 N00L B03U 124.5(3) . . ?
C02J N00L C017 108.4(3) . . ?
C02J N00L B03U 126.8(3) . . ?
C01J N00M B03N 125.2(3) . . ?
C02G N00M C01J 107.9(3) . . ?
C02G N00M B03N 126.7(3) . . ?
C016 N00N B03N 124.8(3) . . ?
C031 N00N C016 109.3(3) . . ?
C031 N00N B03N 125.9(3) . . ?
C010 N00O B03D 124.6(3) . . ?
C02T N00O C010 108.5(3) . . ?
C02T N00O B03D 126.9(3) . . ?
C01A N00P C01V 103.0(3) . . ?
C01A N00P B03J 131.3(3) . . ?
C01V N00P B03J 125.7(3) . . ?
C011 N00Q B03T 125.0(3) . . ?
C01K N00Q C011 102.9(2) . . ?
C01K N00Q B03T 131.4(3) . . ?
C01S N00R B03J 126.1(3) . . ?
C027 N00R C01S 103.6(3) . . ?
C027 N00R B03J 130.1(3) . . ?
C013 C00S C00W 106.6(3) . . ?
C02S N00T B03U 125.4(3) . . ?
C03I N00T C02S 108.2(3) . . ?
C03I N00T B03U 126.4(3) . . ?
C019 C00U C00V 117.7(3) . . ?
C02P C00U C00V 122.0(3) . . ?
C02P C00U C019 120.3(4) . . ?
C00W C00V C00U 118.9(3) . . ?
C00W C00V C011 120.4(3) . . ?
C011 C00V C00U 120.4(3) . . ?
C00S C00W N00K 110.0(2) . . ?
C00V C00W N00K 121.0(3) . . ?
C00V C00W C00S 128.9(3) . . ?
O009 C00X C013 115.7(3) . . ?
N00K C00X O009 130.6(3) . . ?
N00K C00X C013 113.7(3) . . ?
N00J C00Y C02C 107.3(3) . . ?
C01I C00Y N00J 120.3(3) . . ?
C01I C00Y C02C 132.2(3) . . ?
C01F C00Z C011 105.8(3) . . ?
N00O C010 C021 120.8(3) . . ?
N00O C010 C022 107.2(3) . . ?
C021 C010 C022 132.0(3) . . ?
C00V C011 N00Q 120.1(3) . . ?
C00V C011 C00Z 129.2(3) . . ?
C00Z C011 N00Q 110.6(3) . . ?
N00H C012 C02H 107.3(3) . . ?
C021 C012 N00H 119.8(3) . . ?
C021 C012 C02H 132.7(3) . . ?
C00S C013 C00X 105.8(3) . . ?
C00S C013 C01Y 150.2(3) . . ?
C00X C013 C01Y 104.0(3) . . ?
C01E C014 C01I 119.6(3) . . ?
C01G C014 C01E 120.4(3) . . ?
C01G C014 C01I 119.9(3) . . ?
N00I C015 C02M 122.8(3) . . ?
N00I C015 C02X 109.3(3) . . ?
C02X C015 C02M 127.9(3) . . ?
N00N C016 C02Z 106.7(3) . . ?
C01Z C016 N00N 120.5(3) . . ?
C01Z C016 C02Z 132.8(3) . . ?
N00L C017 C02B 107.4(3) . . ?
C01X C017 N00L 121.0(3) . . ?
C01X C017 C02B 131.5(3) . . ?
C01U C018 C01V 105.9(3) . . ?
C00U C019 C02N 122.4(3) . . ?
C03B C019 C00U 118.9(4) . . ?
C03B C019 C02N 118.7(4) . . ?
O005 C01A C01U 115.3(3) . . ?
N00P C01A O005 130.3(3) . . ?
N00P C01A C01U 114.4(3) . . ?
N00I C01B C01I 119.7(3) . . ?
N00I C01B C02K 108.0(3) . . ?
C01I C01B C02K 132.3(3) . . ?
C01Q C01C O009 123.6(3) . . ?
C01Q C01C C01Y 123.8(3) . . ?
C01Y C01C O009 112.6(2) . . ?
C01N C01D O005 113.3(3) . . ?
C02L C01D O005 123.2(3) . . ?
C02L C01D C01N 123.5(3) . . ?
C01Y C01E C014 118.7(3) . . ?
C00Z C01F C01K 105.5(3) . . ?
C00Z C01F C01O 150.1(3) . . ?
C01K C01F C01O 104.4(3) . . ?
C014 C01G C01Q 122.7(3) . . ?
C01S C01H C01L 120.4(3) . . ?
C01S C01H C01V 119.9(3) . . ?
C01V C01H C01L 119.7(3) . . ?
C00Y C01I C014 118.8(3) . . ?
C00Y C01I C01B 121.4(3) . . ?
C01B C01I C014 119.8(3) . . ?
N00M C01J C029 107.5(3) . . ?
C01Z C01J N00M 120.0(3) . . ?
C01Z C01J C029 132.6(3) . . ?
O00A C01K C01F 114.5(3) . . ?
N00Q C01K O00A 130.3(3) . . ?
N00Q C01K C01F 115.1(3) . . ?
C02A C01L C01H 119.6(3) . . ?
C02A C01L C036 120.2(4) . . ?
C036 C01L C01H 120.2(4) . . ?
C01O C01M C028 118.5(3) . . ?
C01D C01N C01U 104.4(3) . . ?
C01T C01N C01D 119.8(3) . . ?
C01T C01N C01U 135.8(3) . . ?
C01M C01O C01F 135.9(3) . . ?
C02D C01O C01F 105.4(3) . . ?
C02D C01O C01M 118.6(3) . . ?
C024 C01P C021 118.8(3) . . ?
C02F C01P C021 120.6(3) . . ?
C02F C01P C024 120.5(3) . . ?
C01C C01Q C01G 115.3(3) . . ?
C01T C01R C01X 119.6(3) . . ?
C020 C01R C01T 120.3(3) . . ?
C020 C01R C01X 120.1(3) . . ?
C01H C01S N00R 121.0(3) . . ?
C01H C01S C023 128.5(3) . . ?
C023 C01S N00R 110.5(3) . . ?
C01N C01T C01R 118.2(3) . . ?
C018 C01U C01N 149.2(3) . . ?
C01A C01U C018 106.2(3) . . ?
C01A C01U C01N 104.6(3) . . ?
C018 C01V N00P 110.5(3) . . ?
C01H C01V N00P 121.1(3) . . ?
C01H C01V C018 128.2(3) . . ?
N00H C01W C02R 123.2(4) . . ?
N00H C01W C02U 109.0(3) . . ?
C02U C01W C02R 127.7(4) . . ?
C017 C01X C01R 120.4(3) . . ?
C017 C01X C02S 121.1(3) . . ?
C02S C01X C01R 118.4(3) . . ?
C01C C01Y C013 105.0(3) . . ?
C01E C01Y C013 135.9(3) . . ?
C01E C01Y C01C 119.0(3) . . ?
C016 C01Z C028 118.8(3) . . ?
C01J C01Z C016 121.5(3) . . ?
C01J C01Z C028 119.5(3) . . ?
C01R C020 C02L 122.0(3) . . ?
C010 C021 C01P 119.4(3) . . ?
C012 C021 C010 121.0(3) . . ?
C012 C021 C01P 119.6(3) . . ?
C010 C022 C03A 129.0(4) . . ?
C02W C022 C010 106.5(3) . . ?
C02W C022 C03A 124.4(4) . . ?
C026 C023 C01S 106.0(3) . . ?
C025 C024 C01P 118.8(3) . . ?
C024 C025 C026 135.9(3) . . ?
C02E C025 C024 118.7(3) . . ?
C02E C025 C026 105.4(3) . . ?
C023 C026 C025 149.6(3) . . ?
C027 C026 C023 105.6(3) . . ?
C027 C026 C025 104.7(3) . . ?
O00D C027 C026 115.2(3) . . ?
N00R C027 O00D 130.4(3) . . ?
N00R C027 C026 114.4(3) . . ?
C01M C028 C01Z 120.7(3) . . ?
C02O C028 C01M 120.3(3) . . ?
C02O C028 C01Z 118.9(3) . . ?
C01J C029 C037 129.0(4) . . ?
C02I C029 C01J 106.0(3) . . ?
C02I C029 C037 125.0(4) . . ?
C01L C02A C032 118.6(4) . . ?
C01L C02A C03W 122.8(4) . . ?
C032 C02A C03W 118.6(5) . . ?
C017 C02B C035 128.9(3) . . ?
C034 C02B C017 105.6(3) . . ?
C034 C02B C035 125.5(4) . . ?
C00Y C02C C03M 130.3(3) . . ?
C03C C02C C00Y 106.1(3) . . ?
C03C C02C C03M 123.6(4) . . ?
C01O C02D O00A 112.9(3) . . ?
C02V C02D O00A 122.3(3) . . ?
C02V C02D C01O 124.8(3) . . ?
C025 C02E O00D 112.3(3) . . ?
C02Y C02E O00D 123.9(3) . . ?
C02Y C02E C025 123.7(3) . . ?
C01P C02F C02Y 122.0(3) . . ?
N00M C02G C02I 109.4(3) . . ?
N00M C02G C033 122.4(3) . . ?
C02I C02G C033 128.1(4) . . ?
C012 C02H C03S 128.5(4) . . ?
C02U C02H C012 107.3(3) . . ?
C02U C02H C03S 124.1(4) . . ?
C02G C02I C029 109.1(4) . . ?
N00L C02J C034 108.9(3) . . ?
N00L C02J C03G 122.9(4) . . ?
C034 C02J C03G 128.2(4) . . ?
C01B C02K C03K 129.6(4) . . ?
C02X C02K C01B 106.1(3) . . ?
C02X C02K C03K 124.2(4) . . ?
C01D C02L C020 116.1(3) . . ?
C028 C02O C02V 122.9(3) . . ?
C00U C02P C03O 117.8(5) . . ?
C00U C02P C03R 120.7(4) . . ?
C03O C02P C03R 121.4(5) . . ?
N00J C02Q C03C 109.2(3) . . ?
N00J C02Q C03H 122.6(4) . . ?
C03C C02Q C03H 128.2(4) . . ?
N00T C02S C03E 107.2(3) . . ?
C01X C02S N00T 119.7(3) . . ?
C01X C02S C03E 133.1(3) . . ?
N00O C02T C02W 108.6(3) . . ?
N00O C02T C03Q 122.7(3) . . ?
C02W C02T C03Q 128.7(4) . . ?
C02H C02U C01W 108.5(3) . . ?
C02D C02V C02O 114.9(3) . . ?
C022 C02W C02T 109.1(3) . . ?
C02K C02X C015 108.8(3) . . ?
C02E C02Y C02F 116.2(4) . . ?
C016 C02Z C03L 128.0(4) . . ?
C03P C02Z C016 107.0(4) . . ?
C03P C02Z C03L 125.0(4) . . ?
C032 C030 C038 118.2(4) . . ?
C032 C030 C03Y 119.4(6) . . ?
C038 C030 C03Y 122.3(5) . . ?
N00N C031 C03P 107.8(4) . . ?
N00N C031 C03Z 122.2(4) . . ?
C03P C031 C03Z 129.9(4) . . ?
C030 C032 C02A 122.5(5) . . ?
C02B C034 C02J 109.6(3) . . ?
C01L C036 C038 118.3(5) . . ?
C01L C036 C041 120.0(4) . . ?
C038 C036 C041 121.7(4) . . ?
C030 C038 C036 122.1(4) . . ?
C03V C03B C019 122.6(5) . . ?
C02C C03C C02Q 108.9(4) . . ?
F003 B03D F007 109.0(3) . . ?
F003 B03D N00H 110.2(3) . . ?
F003 B03D N00O 109.7(3) . . ?
F007 B03D N00H 110.0(3) . . ?
F007 B03D N00O 110.6(3) . . ?
N00O B03D N00H 107.3(3) . . ?
C02S C03E C039 129.7(4) . . ?
C040 C03E C02S 106.9(3) . . ?
C040 C03E C039 123.4(4) . . ?
F004 B03F N00I 109.4(3) . . ?
F004 B03F N00J 109.3(3) . . ?
F00F B03F F004 109.5(3) . . ?
F00F B03F N00I 112.0(3) . . ?
F00F B03F N00J 110.5(3) . . ?
N00I B03F N00J 105.9(3) . . ?
N00T C03I C03X 122.7(4) . . ?
N00T C03I C040 109.0(4) . . ?
C040 C03I C03X 128.3(4) . . ?
F001 B03J N00P 110.6(3) . . ?
F001 B03J N00R 109.4(3) . . ?
F002 B03J F001 108.6(3) . . ?
F002 B03J N00P 111.0(3) . . ?
F002 B03J N00R 112.0(3) . . ?
N00R B03J N00P 105.3(3) . . ?
F006 B03N N00M 110.9(3) . . ?
F006 B03N N00N 109.9(3) . . ?
F00E B03N F006 109.2(3) . . ?
F00E B03N N00M 110.7(3) . . ?
F00E B03N N00N 108.5(3) . . ?
N00M B03N N00N 107.6(3) . . ?
C03V C03O C02P 121.9(5) . . ?
C02Z C03P C031 109.2(4) . . ?
F008 B03T N00K 111.2(3) . . ?
F008 B03T N00Q 110.0(3) . . ?
F00G B03T F008 112.0(3) . . ?
F00G B03T N00K 108.1(3) . . ?
F00G B03T N00Q 109.3(3) . . ?
N00Q B03T N00K 106.1(3) . . ?
F00B B03U F00C 109.2(3) . . ?
F00B B03U N00L 109.4(4) . . ?
F00B B03U N00T 109.4(4) . . ?
F00C B03U N00L 110.0(4) . . ?
F00C B03U N00T 111.0(4) . . ?
N00T B03U N00L 107.9(3) . . ?
C03B C03V C03O 118.4(5) . . ?
C03B C03V C042 122.6(8) . . ?
C03O C03V C042 119.0(7) . . ?
C03E C040 C03I 108.8(4) . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.032 0.273 0.238 287 75 ' '
2 0.032 0.727 0.762 285 75 ' '
3 0.291 0.305 0.835 56 13 ' '
4 0.298 0.307 0.518 21 7 ' '
5 0.709 0.695 0.165 56 13 ' '
6 0.701 0.693 0.482 21 7 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_RINTA01_cu_20230806c_0m_sq  
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: ...
;
_vrf_PLAT020_cu_20230806c_0m_sq  
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.422 Report
RESPONSE: Due to the small size of the crystal, high angle reflections were
very weak and lead to high Rint.
;
# end Validation Reply Form
