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

data_Bi-TCPP
_database_code_depnum_ccdc_archive 'CCDC 2294422'
loop_
_audit_author_name
_audit_author_address
'Qipu Lin'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-09-12 deposited with the CCDC.	2024-10-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT972_Bi-TCPP             
;
PROBLEM: Check Calcd Resid. Dens.  0.73Ang From Bi1            -2.96 eA-3
RESPONSE: It may be due to that the neighboring carbon atoms are disordered
;
_vrf_PLAT972_Bi-TCPP_2           
;
PROBLEM: Check Calcd Resid. Dens.  0.91Ang From Bi1            -2.88 eA-3
RESPONSE: It may be due to that the neighboring carbon atoms are disordered
;
_vrf_PLAT972_Bi-TCPP_3           
;
PROBLEM: Check Calcd Resid. Dens.  0.70Ang From Bi1            -2.84 eA-3
RESPONSE: It may be due to that the neighboring carbon atoms are disordered
;
_vrf_PLAT972_Bi-TCPP_4           
;
PROBLEM: Check Calcd Resid. Dens.  0.79Ang From Bi1            -2.61 eA-3
RESPONSE: It may be due to that the neighboring carbon atoms are disordered
;
_vrf_PLAT987_Bi-TCPP             
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE: This is caused by racemic twins
;
# Added during the CSD deposition process: Tuesday 12 September 2023 09:17 AM
# end Validation Reply Form

_audit_creation_date             2023-09-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H28 Bi N4 O9'
_chemical_formula_sum            'C48 H28 Bi N4 O9'
_chemical_formula_weight         1013.72
_chemical_absolute_configuration unk
_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'
Bi Bi -4.1077 10.2566 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   17.2224(13)
_cell_length_b                   17.3402(12)
_cell_length_c                   19.0950(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5702.5(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11638
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      57.4270
_cell_measurement_theta_min      3.0060
_shelx_estimated_absorpt_T_max   0.303
_shelx_estimated_absorpt_T_min   0.303
_exptl_absorpt_coefficient_mu    3.138
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1996
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0697
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18462
_diffrn_reflns_point_group_measured_fraction_full 0.902
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_min         1.586
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus metaljet'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.664
_reflns_Friedel_fraction_full    0.803
_reflns_Friedel_fraction_max     0.799
_reflns_number_gt                7726
_reflns_number_total             9391
_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 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         2.212
_refine_diff_density_min         -3.183
_refine_diff_density_rms         0.232
_refine_ls_abs_structure_details 
;
 Flack x determined using 2547 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.432(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         9391
_refine_ls_number_restraints     1079
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0961
_refine_ls_restrained_S_all      1.425
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1759P)²+46.0674P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2590
_refine_ls_wR_factor_ref         0.2752
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C23-C22 = C1-C2 = C8-C9
 1.5 with sigma of 0.001
 O4-C8 = O3-C8 = O2-C1 = O1-C1 = O6-C22 = O5-C22
 1.3 with sigma of 0.01
 O2-C1 = O1-C1 = O4-C8 = O3-C8 = O6-C22 = O5-C22 = O7-C15 = O8-C15
 1 with sigma of 0.01
 O2-C1 = O1-C1 = O7-C15 = O8-C15 = O6-C22 = O5-C22 = O4-C8 = O3-C8
 1.35 with sigma of 0.01
 C8-C9 = C23-C22 = C1-C2
 1.5 with sigma of 0.001
 C9-C8
 1.53 with sigma of 0.0001
 O2-C1
 1.3 with sigma of 0.01
 C1-C2
 1.53 with sigma of 0.01
 C44-C12_$1
 1.5 with sigma of 0.01
 O1-C1
 1.3 with sigma of 0.01
 C47-C46
 1.35 with sigma of 0.02
 C2-C1
 1.55 with sigma of 0.01
 C46-C45
 1.42 with sigma of 0.01
 C47-C48
 1.42 with sigma of 0.01
 C48-N4
 1.4 with sigma of 0.02
 N4-C45
 1.4 with sigma of 0.02
 C48-C46
 2.25 with sigma of 0.01
 C45-C44
 1.35 with sigma of 0.01
 C44-C43
 1.35 with sigma of 0.01
 C43-C42
 1.42 with sigma of 0.01
 C42-C41
 1.35 with sigma of 0.01
 C41-C40
 1.42 with sigma of 0.01
 C40-N3
 1.4 with sigma of 0.02
 N3-C43
 1.4 with sigma of 0.02
 C43-C41
 2.25 with sigma of 0.01
 C42-C40
 2.25 with sigma of 0.01
 N2-C35
 1.4 with sigma of 0.02
 C38-C37
 1.42 with sigma of 0.01
 C35-C36
 1.42 with sigma of 0.01
 C36-C37
 1.35 with sigma of 0.01
 N2-C38
 1.4 with sigma of 0.02
 C38-C36
 2.25 with sigma of 0.01
 C35-C37
 2.25 with sigma of 0.01
 C38-C39
 1.35 with sigma of 0.01
 C39-C40
 1.35 with sigma of 0.01
 C33-C34
 1.35 with sigma of 0.01
 C35-C34
 1.35 with sigma of 0.01
 C33-N1
 1.4 with sigma of 0.02
 C30-N1
 1.4 with sigma of 0.02
 C30-C31
 1.42 with sigma of 0.01
 C32-C33
 1.42 with sigma of 0.01
 C31-C32
 1.35 with sigma of 0.01
 C31-C33
 2.25 with sigma of 0.01
 C30-C32
 2.25 with sigma of 0.01
 C48-C29
 1.35 with sigma of 0.01
 C29-C30
 1.35 with sigma of 0.01
 C26-C29
 1.53 with sigma of 0.01
 C16-C15
 1.53 with sigma of 0.01
 C15-O7
 1.3 with sigma of 0.01
 Bi1-O6
 2.35 with sigma of 0.02
 O6-C22
 1.3 with sigma of 0.01
 C8-O3
 1.3 with sigma of 0.01
 O7-C15
 1.3 with sigma of 0.01
 O4-C8
 1.3 with sigma of 0.01
 C22-O5
 1.3 with sigma of 0.01
 C15-O8
 1.3 with sigma of 0.01
 C34_$2-C19
 1.5 with sigma of 0.01
3. Restrained planarity
 O1, C4, C6, C5, C7, C1, C2, O2, C3
 with sigma of 0.1
 O3, C12, C11, C10, C9, C14, C13, O4, C8
 with sigma of 0.1
 C22, O6, C23, C24, C25, C27, C28, O5, C26
 with sigma of 0.1
 N3, C43, C41, C42, C40
 with sigma of 0.1
 N1, H1, C33, C30, C35, N2, N3, H3, C38, C31, H31, C32, H32, C29, N4, C47, C39,
  C43, C46, H46, C36, H36, C42, H42, C40, C41, H41, C37, H37, C44, C45, C48,
 C34, H47
 with sigma of 0.1
4. Rigid bond restraints
 C39, C40
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C8, C9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
O1 \\sim O3 \\sim O6 \\sim O4 \\sim O5 \\sim O2 \\sim O7 \\sim O8: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C34 \\sim C15 \\sim C22 \\sim C1 \\sim C8 \\sim C16 \\sim C23 \\sim C2 \\sim C9
\\sim O4 \\sim C21 \\sim C17 \\sim C24 \\sim C28 \\sim C7 \\sim C3 \\sim C10
\\sim C14 \\sim C20 \\sim C18 \\sim C25 \\sim C27 \\sim C6 \\sim C4 \\sim C11
\\sim C13 \\sim C19 \\sim C26 \\sim C5 \\sim C12 \\sim C29 \\sim C48 \\sim C30
\\sim N4 \\sim C47 \\sim N1 \\sim C31 \\sim C45 \\sim C46 \\sim C33 \\sim C32
\\sim C44 \\sim C43 \\sim C35 \\sim C42 \\sim N3 \\sim N2 \\sim C36 \\sim C41
\\sim C40 \\sim C38 \\sim C37 \\sim C39: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C39 \\sim C40: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C8 \\sim C9: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Uanis(O8) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O6) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C39) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C15) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C1) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(C1) \\sim
Ueq, Uanis(C3) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(C2)
\\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(O9) = Uanis(O6)
Uanis(C1) = Uanis(C2) = Uanis(C3)
Uanis(O1) = Uanis(O2)
Uanis(C15) = Uanis(C16)
6. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7.a Rotating group:
 O9(H9A,H9B)
7.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C11(H11), C10(H10), C14(H14), C13(H13), N3(H3), C31(H31), C32(H32),
 C24(H24), C25(H25), C27(H27), C28(H28), C47(H47), C46(H46), C36(H36), C42(H42),
  C41(H41), C37(H37), C4(H4), C6(H6), C7(H7), C3(H3A), C20(H20), C21(H21),
 C17(H17), C18(H18)
7.c Fitted hexagon refined as free rotating group:
 C12(C11,C10,C9,C14,C13), C23(C24,C25,C26,C27,C28), C4(C5,C6,C7,C2,C3),
 C20(C21,C16,C17,C18,C19)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Bi1 Bi 0.40016(4) 0.12385(5) 0.15157(5) 0.0423(3) Uani 1 1 d D . . . .
N1 N 0.7708(9) -0.3702(9) 0.1469(7) 0.043(3) Uani 1 1 d D U . . .
H1 H 0.819794 -0.367657 0.138565 0.052 Uiso 1 1 calc R U . . .
O1 O 0.3001(8) 0.2324(8) 0.1454(8) 0.053(3) Uani 1 1 d D U . . .
O3 O 0.2923(10) 0.0302(10) 0.1343(8) 0.067(5) Uani 1 1 d D . . . .
C33 C 0.7274(8) -0.4378(8) 0.1545(8) 0.041(3) Uani 1 1 d D U . . .
C30 C 0.7201(9) -0.3067(8) 0.1555(14) 0.043(3) Uani 1 1 d D U . . .
C35 C 0.8193(8) -0.5411(9) 0.1364(13) 0.042(3) Uani 1 1 d D U . . .
C12 C 0.0881(3) -0.1742(4) 0.1112(8) 0.074(5) Uani 1 1 d G U . . .
C11 C 0.1197(7) -0.1598(8) 0.0455(7) 0.076(5) Uani 1 1 d G U . . .
H11 H 0.101862 -0.186867 0.006672 0.091 Uiso 1 1 calc R U . . .
C10 C 0.1781(8) -0.1051(9) 0.0379(7) 0.075(5) Uani 1 1 d G U . . .
H10 H 0.199228 -0.095472 -0.006029 0.090 Uiso 1 1 calc R U . . .
C9 C 0.2047(5) -0.0647(6) 0.0960(10) 0.073(5) Uani 1 1 d DG U . . .
C14 C 0.1731(8) -0.0790(7) 0.1617(8) 0.080(5) Uani 1 1 d G U . . .
H14 H 0.190953 -0.051965 0.200534 0.096 Uiso 1 1 calc R U . . .
C13 C 0.1148(7) -0.1338(7) 0.1693(6) 0.072(5) Uani 1 1 d G U . . .
H13 H 0.093586 -0.143360 0.213236 0.086 Uiso 1 1 calc R U . . .
N2 N 0.8853(9) -0.4962(10) 0.1162(12) 0.046(4) Uani 1 1 d D U . . .
N3 N 1.0036(10) -0.3816(9) 0.1123(9) 0.043(3) Uani 1 1 d D U . . .
H3 H 0.954042 -0.382777 0.118030 0.051 Uiso 1 1 calc R U . . .
C38 C 0.9517(8) -0.5446(9) 0.1193(14) 0.044(3) Uani 1 1 d D U . . .
C22 C 0.5103(8) 0.0025(8) 0.1704(7) 0.066(5) Uani 1 1 d D U . . .
O6 O 0.4875(8) 0.0324(7) 0.1149(7) 0.035(2) Uani 1 1 d D U . . .
C31 C 0.6446(8) -0.3375(8) 0.1640(13) 0.041(4) Uani 1 1 d D U . . .
H31 H 0.599592 -0.308557 0.169919 0.049 Uiso 1 1 calc R U . . .
C32 C 0.6476(8) -0.4152(8) 0.1623(13) 0.039(4) Uani 1 1 d D U . . .
H32 H 0.605368 -0.448352 0.165708 0.047 Uiso 1 1 calc R U . . .
C29 C 0.7474(7) -0.2345(7) 0.1399(13) 0.041(3) Uani 1 1 d D U . . .
N4 N 0.8883(9) -0.2564(9) 0.1355(10) 0.037(3) Uani 1 1 d D U . . .
C23 C 0.5715(7) -0.0577(7) 0.1590(10) 0.064(4) Uani 1 1 d DG U . . .
C24 C 0.5939(11) -0.0998(9) 0.2175(8) 0.060(5) Uani 1 1 d G U . . .
H24 H 0.571320 -0.089769 0.260772 0.072 Uiso 1 1 calc R U . . .
C25 C 0.6501(11) -0.1570(9) 0.2113(8) 0.055(4) Uani 1 1 d G U . . .
H25 H 0.665037 -0.185206 0.250480 0.066 Uiso 1 1 calc R U . . .
C26 C 0.6838(8) -0.1720(8) 0.1466(9) 0.049(4) Uani 1 1 d DG U . . .
C27 C 0.6615(11) -0.1298(9) 0.0881(8) 0.053(4) Uani 1 1 d G U . . .
H27 H 0.684051 -0.139894 0.044816 0.064 Uiso 1 1 calc R U . . .
C28 C 0.6053(10) -0.0727(8) 0.0943(8) 0.065(5) Uani 1 1 d G U . . .
H28 H 0.590334 -0.044457 0.055107 0.078 Uiso 1 1 calc R U . . .
C47 C 0.8514(11) -0.1315(10) 0.1326(13) 0.050(4) Uani 1 1 d D U . . .
H47 H 0.822834 -0.086110 0.136268 0.060 Uiso 1 1 calc R U . . .
C39 C 1.0249(9) -0.5191(9) 0.1062(14) 0.043(4) Uani 1 1 d D U . . .
C43 C 1.0499(10) -0.3154(8) 0.1138(12) 0.044(3) Uani 1 1 d D U . . .
C46 C 0.9289(9) -0.1372(9) 0.1199(15) 0.052(4) Uani 1 1 d D U . . .
H46 H 0.960446 -0.095854 0.107493 0.063 Uiso 1 1 calc R U . . .
C36 C 0.8452(8) -0.6191(9) 0.1334(13) 0.047(4) Uani 1 1 d D U . . .
H36 H 0.812931 -0.662086 0.135281 0.056 Uiso 1 1 calc R U . . .
C42 C 1.1277(9) -0.3402(9) 0.1016(12) 0.046(4) Uani 1 1 d D U . . .
H42 H 1.170641 -0.308051 0.097078 0.056 Uiso 1 1 calc R U . . .
C40 C 1.0511(10) -0.4455(8) 0.1000(13) 0.047(4) Uani 1 1 d D U . . .
O4 O 0.2928(12) 0.0016(14) 0.0212(8) 0.087(6) Uani 1 1 d D U . . .
C41 C 1.1289(9) -0.4177(9) 0.0978(13) 0.049(4) Uani 1 1 d D U . . .
H41 H 1.173213 -0.448118 0.094400 0.059 Uiso 1 1 calc R U . . .
C8 C 0.2684(3) -0.0051(4) 0.0820(7) 0.072(5) Uani 1 1 d D U . . .
C37 C 0.9223(8) -0.6216(9) 0.1276(13) 0.047(4) Uani 1 1 d D U . . .
H37 H 0.952397 -0.666125 0.128709 0.056 Uiso 1 1 calc R U . . .
C44 C 1.0298(8) -0.2395(7) 0.1175(13) 0.043(4) Uani 1 1 d D U . . .
C45 C 0.9557(9) -0.2143(9) 0.1278(13) 0.042(3) Uani 1 1 d D U . . .
O5 O 0.4939(12) 0.0281(10) 0.2293(7) 0.055(4) Uani 1 1 d D U . . .
C4 C 0.1070(8) 0.3938(8) 0.0381(6) 0.052(4) Uani 1 1 d G U . . .
H4 H 0.081258 0.410870 -0.001882 0.062 Uiso 1 1 calc R U . . .
C5 C 0.0871(7) 0.4235(7) 0.1033(7) 0.046(4) Uani 1 1 d G U . . .
C6 C 0.1255(8) 0.3980(7) 0.1630(6) 0.035(4) Uani 1 1 d G U . . .
H6 H 0.112230 0.417848 0.206599 0.042 Uiso 1 1 calc R U . . .
C7 C 0.1838(7) 0.3429(7) 0.1574(6) 0.043(4) Uani 1 1 d G U . . .
H7 H 0.209517 0.325865 0.197381 0.051 Uiso 1 1 calc R U . . .
C2 C 0.2037(6) 0.3133(5) 0.0922(7) 0.040(2) Uani 1 1 d DG U . . .
C3 C 0.1653(8) 0.3387(7) 0.0325(6) 0.040(2) Uani 1 1 d G U . . .
H3A H 0.178547 0.318886 -0.011100 0.048 Uiso 1 1 calc R U . . .
C1 C 0.2671(6) 0.2539(6) 0.0909(7) 0.040(2) Uani 1 1 d D U . . .
O2 O 0.2814(9) 0.2296(9) 0.0309(7) 0.053(3) Uani 1 1 d D . . . .
C48 C 0.8221(8) -0.2079(10) 0.1392(13) 0.044(3) Uani 1 1 d D U . . .
C20 C 0.6600(11) 0.3811(10) 0.0911(9) 0.063(5) Uani 1 1 d G U . . .
H20 H 0.681112 0.393269 0.047679 0.075 Uiso 1 1 calc R U . . .
C21 C 0.6041(10) 0.3236(10) 0.0966(8) 0.056(4) Uani 1 1 d G U . . .
H21 H 0.587850 0.297246 0.056763 0.068 Uiso 1 1 calc R U . . .
C16 C 0.5725(8) 0.3055(8) 0.1615(10) 0.051(3) Uani 1 1 d DG U . . .
C17 C 0.5968(11) 0.3448(10) 0.2210(8) 0.059(4) Uani 1 1 d G U . . .
H17 H 0.575714 0.332696 0.264438 0.071 Uiso 1 1 calc R U . . .
C18 C 0.6527(11) 0.4024(10) 0.2156(9) 0.063(5) Uani 1 1 d G U . . .
H18 H 0.668976 0.428719 0.255356 0.076 Uiso 1 1 calc R U . . .
C19 C 0.6843(9) 0.4205(9) 0.1506(11) 0.064(5) Uani 1 1 d DG U . . .
O7 O 0.4905(11) 0.2098(10) 0.1118(9) 0.058(4) Uani 1 1 d D . . . .
O8 O 0.4872(12) 0.2222(11) 0.2233(9) 0.063(4) Uani 1 1 d D U . . .
C15 C 0.5129(11) 0.2405(11) 0.1665(9) 0.051(3) Uani 1 1 d D U . . .
C34 C 0.7447(7) -0.5154(7) 0.1493(15) 0.042(4) Uani 1 1 d D U . . .
O9 O 0.3704(8) 0.1123(8) 0.0410(7) 0.035(2) Uani 1 1 d . U . . .
H9A H 0.379827 0.063989 0.023721 0.052 Uiso 1 1 d R U . . .
H9B H 0.318270 0.116796 0.032767 0.052 Uiso 1 1 d 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
Bi1 O1 2.555(14) . ?
Bi1 O3 2.490(17) . ?
Bi1 O6 2.295(13) . ?
Bi1 O5 2.751(19) . ?
Bi1 O7 2.285(17) . ?
Bi1 O8 2.65(2) . ?
Bi1 O9 2.182(14) . ?
N1 H1 0.8600 . ?
N1 C33 1.397(18) . ?
N1 C30 1.416(18) . ?
O1 C1 1.244(6) . ?
O3 C8 1.242(6) . ?
C33 C32 1.437(12) . ?
C33 C34 1.382(11) . ?
C30 C31 1.415(12) . ?
C30 C29 1.371(12) . ?
C35 N2 1.431(19) . ?
C35 C36 1.425(12) . ?
C35 C34 1.382(12) . ?
C12 C11 1.3900 . ?
C12 C13 1.3900 . ?
C12 C44 1.518(11) 1_455 ?
C11 H11 0.9300 . ?
C11 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C9 1.3900 . ?
C9 C14 1.3900 . ?
C9 C8 1.5294 . ?
C14 H14 0.9300 . ?
C14 C13 1.3900 . ?
C13 H13 0.9300 . ?
N2 C38 1.420(19) . ?
N3 H3 0.8600 . ?
N3 C43 1.399(19) . ?
N3 C40 1.399(19) . ?
C38 C39 1.360(12) . ?
C38 C37 1.436(12) . ?
C22 O6 1.243(6) . ?
C22 C23 1.5001 . ?
C22 O5 1.243(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.347(11) . ?
C32 H32 0.9300 . ?
C29 C26 1.546(11) . ?
C29 C48 1.367(12) . ?
N4 C45 1.379(18) . ?
N4 C48 1.419(18) . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C24 H24 0.9300 . ?
C24 C25 1.3900 . ?
C25 H25 0.9300 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C27 H27 0.9300 . ?
C27 C28 1.3900 . ?
C28 H28 0.9300 . ?
C47 H47 0.9300 . ?
C47 C46 1.36(2) . ?
C47 C48 1.423(12) . ?
C39 C40 1.358(12) . ?
C39 C5 1.46(2) 1_645 ?
C43 C42 1.426(12) . ?
C43 C44 1.362(12) . ?
C46 H46 0.9300 . ?
C46 C45 1.423(12) . ?
C36 H36 0.9300 . ?
C36 C37 1.334(11) . ?
C42 H42 0.9300 . ?
C42 C41 1.346(11) . ?
C40 C41 1.424(12) . ?
O4 C8 1.240(7) . ?
C41 H41 0.9300 . ?
C37 H37 0.9300 . ?
C44 C45 1.364(12) . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C4 C3 1.3900 . ?
C5 C6 1.3900 . ?
C6 H6 0.9300 . ?
C6 C7 1.3900 . ?
C7 H7 0.9300 . ?
C7 C2 1.3900 . ?
C2 C3 1.3900 . ?
C2 C1 1.5005 . ?
C3 H3A 0.9300 . ?
C1 O2 1.245(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.3900 . ?
C20 C19 1.3900 . ?
C21 H21 0.9300 . ?
C21 C16 1.3900 . ?
C16 C17 1.3900 . ?
C16 C15 1.526(12) . ?
C17 H17 0.9300 . ?
C17 C18 1.3900 . ?
C18 H18 0.9300 . ?
C18 C19 1.3900 . ?
C19 C34 1.522(11) 1_565 ?
O7 C15 1.235(7) . ?
O8 C15 1.213(7) . ?
O9 H9A 0.9150 . ?
O9 H9B 0.9147 . ?

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
O1 Bi1 O5 149.9(4) . . ?
O1 Bi1 O8 86.0(6) . . ?
O3 Bi1 O1 88.4(5) . . ?
O3 Bi1 O5 96.6(6) . . ?
O3 Bi1 O8 155.5(5) . . ?
O6 Bi1 O1 159.6(4) . . ?
O6 Bi1 O3 89.9(5) . . ?
O6 Bi1 O5 50.5(3) . . ?
O6 Bi1 O8 103.4(6) . . ?
O7 Bi1 O1 87.9(6) . . ?
O7 Bi1 O3 152.8(6) . . ?
O7 Bi1 O6 84.5(5) . . ?
O7 Bi1 O5 100.0(7) . . ?
O7 Bi1 O8 50.7(4) . . ?
O8 Bi1 O5 77.2(5) . . ?
O9 Bi1 O1 82.2(5) . . ?
O9 Bi1 O3 68.7(5) . . ?
O9 Bi1 O6 78.2(5) . . ?
O9 Bi1 O5 127.2(5) . . ?
O9 Bi1 O7 84.2(6) . . ?
O9 Bi1 O8 133.8(5) . . ?
C33 N1 H1 126.0 . . ?
C33 N1 C30 108.1(12) . . ?
C30 N1 H1 126.0 . . ?
C1 O1 Bi1 124.6(10) . . ?
C8 O3 Bi1 132.5(12) . . ?
N1 C33 C32 107.1(10) . . ?
C34 C33 N1 134.0(13) . . ?
C34 C33 C32 118.6(13) . . ?
C31 C30 N1 106.6(11) . . ?
C29 C30 N1 118.2(14) . . ?
C29 C30 C31 133.3(15) . . ?
C36 C35 N2 105.0(12) . . ?
C34 C35 N2 127.6(14) . . ?
C34 C35 C36 127.1(14) . . ?
C11 C12 C13 120.0 . . ?
C11 C12 C44 117.6(14) . 1_455 ?
C13 C12 C44 122.2(14) . 1_455 ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C9 C8 116.0(13) . . ?
C14 C9 C10 120.0 . . ?
C14 C9 C8 124.0(13) . . ?
C9 C14 H14 120.0 . . ?
C9 C14 C13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C38 N2 C35 107.8(14) . . ?
C43 N3 H3 125.7 . . ?
C43 N3 C40 108.7(13) . . ?
C40 N3 H3 125.7 . . ?
N2 C38 C37 105.8(12) . . ?
C39 C38 N2 123.1(16) . . ?
C39 C38 C37 130.5(15) . . ?
O6 C22 C23 112.8(12) . . ?
O6 C22 O5 123.5(13) . . ?
O5 C22 C23 122.6(14) . . ?
C22 O6 Bi1 103.5(8) . . ?
C30 C31 H31 125.1 . . ?
C32 C31 C30 109.8(9) . . ?
C32 C31 H31 125.1 . . ?
C33 C32 H32 125.9 . . ?
C31 C32 C33 108.2(9) . . ?
C31 C32 H32 125.9 . . ?
C30 C29 C26 112.2(13) . . ?
C48 C29 C30 129.4(14) . . ?
C48 C29 C26 115.5(13) . . ?
C45 N4 C48 111.6(13) . . ?
C24 C23 C22 116.4(12) . . ?
C24 C23 C28 120.0 . . ?
C28 C23 C22 123.6(12) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C29 120.1(14) . . ?
C25 C26 C27 120.0 . . ?
C27 C26 C29 119.9(14) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C23 C28 H28 120.0 . . ?
C27 C28 C23 120.0 . . ?
C27 C28 H28 120.0 . . ?
C46 C47 H47 126.4 . . ?
C46 C47 C48 107.2(13) . . ?
C48 C47 H47 126.4 . . ?
C38 C39 C5 118(5) . 1_645 ?
C40 C39 C38 129.1(17) . . ?
C40 C39 C5 113(5) . 1_645 ?
N3 C43 C42 106.6(11) . . ?
C44 C43 N3 130.4(15) . . ?
C44 C43 C42 122.6(15) . . ?
C47 C46 H46 124.2 . . ?
C47 C46 C45 111.6(12) . . ?
C45 C46 H46 124.2 . . ?
C35 C36 H36 124.9 . . ?
C37 C36 C35 110.2(10) . . ?
C37 C36 H36 124.9 . . ?
C43 C42 H42 125.5 . . ?
C41 C42 C43 108.9(10) . . ?
C41 C42 H42 125.5 . . ?
N3 C40 C41 106.7(12) . . ?
C39 C40 N3 122.3(16) . . ?
C39 C40 C41 129.3(16) . . ?
C42 C41 C40 108.8(10) . . ?
C42 C41 H41 125.6 . . ?
C40 C41 H41 125.6 . . ?
O3 C8 C9 115.4(14) . . ?
O4 C8 O3 126.4(15) . . ?
O4 C8 C9 118.1(16) . . ?
C38 C37 H37 125.4 . . ?
C36 C37 C38 109.2(10) . . ?
C36 C37 H37 125.4 . . ?
C43 C44 C12 123.3(13) . 1_655 ?
C43 C44 C45 123.7(13) . . ?
C45 C44 C12 113.0(12) . 1_655 ?
N4 C45 C46 103.6(13) . . ?
C44 C45 N4 129.4(15) . . ?
C44 C45 C46 126.1(15) . . ?
C22 O5 Bi1 81.9(9) . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C39 117.8(14) . 1_465 ?
C6 C5 C39 122.2(14) . 1_465 ?
C6 C5 C4 120.0 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C2 120.0 . . ?
C2 C7 H7 120.0 . . ?
C7 C2 C1 116.6(10) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 123.4(10) . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3A 120.0 . . ?
O1 C1 C2 121.6(12) . . ?
O1 C1 O2 125.3(12) . . ?
O2 C1 C2 113.1(12) . . ?
C29 C48 N4 123.8(14) . . ?
C29 C48 C47 130.4(15) . . ?
N4 C48 C47 105.3(12) . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C16 C21 C20 120.0 . . ?
C16 C21 H21 120.0 . . ?
C21 C16 C17 120.0 . . ?
C21 C16 C15 119.1(12) . . ?
C17 C16 C15 120.9(12) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C34 123.4(16) . 1_565 ?
C18 C19 C20 120.0 . . ?
C18 C19 C34 116.6(16) . 1_565 ?
C15 O7 Bi1 102.3(12) . . ?
C15 O8 Bi1 85.0(12) . . ?
O7 C15 C16 118.3(15) . . ?
O8 C15 C16 119.7(17) . . ?
O8 C15 O7 122.0(17) . . ?
C33 C34 C35 121.8(13) . . ?
C33 C34 C19 124(5) . 1_545 ?
C35 C34 C19 114(5) . 1_545 ?
Bi1 O9 H9A 113.1 . . ?
Bi1 O9 H9B 112.9 . . ?
H9A O9 H9B 101.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Bi1 O1 C1 C2 174.4(8) . . . . ?
Bi1 O1 C1 O2 -5.2(17) . . . . ?
Bi1 O3 C8 C9 173.7(9) . . . . ?
Bi1 O3 C8 O4 -4(2) . . . . ?
Bi1 O7 C15 C16 -177.4(16) . . . . ?
Bi1 O7 C15 O8 0(3) . . . . ?
Bi1 O8 C15 C16 177(2) . . . . ?
Bi1 O8 C15 O7 0(3) . . . . ?
N1 C33 C32 C31 -4(2) . . . . ?
N1 C33 C34 C35 3(4) . . . . ?
N1 C33 C34 C19 -172(8) . . . 1_545 ?
N1 C30 C31 C32 1(3) . . . . ?
N1 C30 C29 C26 175.8(19) . . . . ?
N1 C30 C29 C48 -25(4) . . . . ?
C33 N1 C30 C31 -4(2) . . . . ?
C33 N1 C30 C29 -170(2) . . . . ?
C30 N1 C33 C32 4.5(16) . . . . ?
C30 N1 C33 C34 177(3) . . . . ?
C30 C31 C32 C33 2(3) . . . . ?
C30 C29 C26 C25 64(2) . . . . ?
C30 C29 C26 C27 -118(2) . . . . ?
C30 C29 C48 N4 19(4) . . . . ?
C30 C29 C48 C47 -170(3) . . . . ?
C35 N2 C38 C39 -177(3) . . . . ?
C35 N2 C38 C37 11(3) . . . . ?
C35 C36 C37 C38 -6(3) . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C12 C44 C45 N4 180(2) 1_655 . . . ?
C12 C44 C45 C46 13(4) 1_655 . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C11 C10 C9 C14 0.0 . . . . ?
C11 C10 C9 C8 -179.4(8) . . . . ?
C10 C9 C14 C13 0.0 . . . . ?
C10 C9 C8 O3 -179.4(8) . . . . ?
C10 C9 C8 O4 -1.7(14) . . . . ?
C9 C14 C13 C12 0.0 . . . . ?
C14 C9 C8 O3 1.2(13) . . . . ?
C14 C9 C8 O4 179.0(10) . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
N2 C35 C36 C37 13(3) . . . . ?
N2 C35 C34 C33 -11(4) . . . . ?
N2 C35 C34 C19 164(8) . . . 1_545 ?
N2 C38 C39 C40 12(5) . . . . ?
N2 C38 C39 C5 -173(7) . . . 1_645 ?
N2 C38 C37 C36 -4(3) . . . . ?
N3 C43 C42 C41 -4(2) . . . . ?
N3 C43 C44 C12 -174(2) . . . 1_655 ?
N3 C43 C44 C45 7(4) . . . . ?
N3 C40 C41 C42 -6(3) . . . . ?
C38 C39 C40 N3 5(5) . . . . ?
C38 C39 C40 C41 168(3) . . . . ?
C22 C23 C24 C25 179.6(10) . . . . ?
C22 C23 C28 C27 -179.6(11) . . . . ?
O6 C22 C23 C24 -173.0(12) . . . . ?
O6 C22 C23 C28 6.6(15) . . . . ?
O6 C22 O5 Bi1 6.9(16) . . . . ?
C31 C30 C29 C26 13(4) . . . . ?
C31 C30 C29 C48 173(3) . . . . ?
C32 C33 C34 C35 175(2) . . . . ?
C32 C33 C34 C19 1(9) . . . 1_545 ?
C29 C30 C31 C32 165(3) . . . . ?
C29 C26 C27 C28 -178.8(14) . . . . ?
C23 C22 O6 Bi1 -177.4(9) . . . . ?
C23 C22 O5 Bi1 174.8(13) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C23 C28 C27 0.0 . . . . ?
C24 C25 C26 C29 178.8(14) . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C29 C48 N4 178(2) . . . . ?
C26 C29 C48 C47 -11(4) . . . . ?
C26 C27 C28 C23 0.0 . . . . ?
C28 C23 C24 C25 0.0 . . . . ?
C47 C46 C45 N4 9(3) . . . . ?
C47 C46 C45 C44 179(3) . . . . ?
C39 C38 C37 C36 -174(3) . . . . ?
C39 C40 C41 C42 -171(3) . . . . ?
C39 C5 C6 C7 179.5(12) 1_465 . . . ?
C43 N3 C40 C39 170(3) . . . . ?
C43 N3 C40 C41 3(2) . . . . ?
C43 C42 C41 C40 6(3) . . . . ?
C43 C44 C45 N4 -1(4) . . . . ?
C43 C44 C45 C46 -168(3) . . . . ?
C46 C47 C48 C29 -167(3) . . . . ?
C46 C47 C48 N4 5(3) . . . . ?
C36 C35 N2 C38 -15(3) . . . . ?
C36 C35 C34 C33 177(2) . . . . ?
C36 C35 C34 C19 -8(8) . . . 1_545 ?
C42 C43 C44 C12 -2(4) . . . 1_655 ?
C42 C43 C44 C45 179(2) . . . . ?
C40 N3 C43 C42 0.3(19) . . . . ?
C40 N3 C43 C44 173(3) . . . . ?
C8 C9 C14 C13 179.3(9) . . . . ?
C37 C38 C39 C40 -179(3) . . . . ?
C37 C38 C39 C5 -4(8) . . . 1_645 ?
C44 C12 C11 C10 -174.6(9) 1_455 . . . ?
C44 C12 C13 C14 174.4(9) 1_455 . . . ?
C44 C43 C42 C41 -177(2) . . . . ?
C45 N4 C48 C29 173(2) . . . . ?
C45 N4 C48 C47 1(3) . . . . ?
O5 C22 O6 Bi1 -8(2) . . . . ?
O5 C22 C23 C24 18(2) . . . . ?
O5 C22 C23 C28 -162.5(17) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C39 C40 N3 -170(7) 1_645 . . . ?
C5 C39 C40 C41 -7(7) 1_645 . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C6 C7 C2 C3 0.0 . . . . ?
C6 C7 C2 C1 -179.9(8) . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C7 C2 C1 O1 -0.1(12) . . . . ?
C7 C2 C1 O2 179.6(8) . . . . ?
C3 C4 C5 C39 -179.5(11) . . . 1_465 ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C2 C1 O1 -179.9(6) . . . . ?
C3 C2 C1 O2 -0.3(13) . . . . ?
C1 C2 C3 C4 179.9(8) . . . . ?
C48 C29 C26 C25 -99(2) . . . . ?
C48 C29 C26 C27 80(2) . . . . ?
C48 N4 C45 C46 -5(3) . . . . ?
C48 N4 C45 C44 -175(3) . . . . ?
C48 C47 C46 C45 -9(3) . . . . ?
C20 C21 C16 C17 0.0 . . . . ?
C20 C21 C16 C15 -178.3(17) . . . . ?
C21 C20 C19 C18 0.0 . . . . ?
C21 C20 C19 C34 -179.6(18) . . . 1_565 ?
C21 C16 C17 C18 0.0 . . . . ?
C21 C16 C15 O7 -5(3) . . . . ?
C21 C16 C15 O8 177(2) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C16 C15 O7 176.6(19) . . . . ?
C17 C16 C15 O8 -1(3) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C17 C18 C19 C34 179.6(16) . . . 1_565 ?
C19 C20 C21 C16 0.0 . . . . ?
C15 C16 C17 C18 178.3(18) . . . . ?
C34 C33 C32 C31 -178(2) . . . . ?
C34 C35 N2 C38 171(3) . . . . ?
C34 C35 C36 C37 -173(3) . . . . ?

_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 -0.250 0.000 -0.053 1201.6 332.3 ?
2 0.250 0.500 -0.950 1201.6 334.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
