# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 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_1
_audit_block_doi                 10.5517/ccdc.csd.cc2kw880
_database_code_depnum_ccdc_archive 'CCDC 2379692'
loop_
_audit_author_name
_audit_author_address
'Peiyao Pan'
;Anhui University
China
;
_audit_update_record             
;
2024-08-26 deposited with the CCDC.	2024-12-09 downloaded from the CCDC.
;
_audit_creation_date             2024-03-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C188 H234 Au22 N4 P4 S12'
_chemical_formula_sum            'C188 H234 Au22 N4 P4 S12'
_chemical_formula_weight         7391.64
_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'
Au Au -4.4197 7.2980 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'

loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z

_cell_length_a                   28.529(7)
_cell_length_b                   27.479(15)
_cell_length_c                   29.712(12)
_cell_angle_alpha                90
_cell_angle_beta                 104.28(3)
_cell_angle_gamma                90
_cell_volume                     22573(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13035
_cell_measurement_temperature    120
_cell_measurement_theta_max      68.60
_cell_measurement_theta_min      3.12
_shelx_estimated_absorpt_T_max   0.025
_shelx_estimated_absorpt_T_min   0.025
_exptl_absorpt_coefficient_mu    27.727
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.175
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             13520
_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  0.0426
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            52830
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        62.497
_diffrn_reflns_theta_max         62.497
_diffrn_reflns_theta_min         5.480
_diffrn_ambient_temperature      120
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
 1191 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12223
_reflns_number_total             17681
_reflns_special_details          'reflections have not been merged'
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.175.0 (STOE, 2021)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.0, Darmstadt 2021
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.410
_refine_diff_density_min         -1.574
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.885
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1002
_refine_ls_number_reflns         17681
_refine_ls_number_restraints     1203
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0392
_refine_ls_restrained_S_all      0.871
_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)+(0.0476P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.0961
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 C31
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C57, C37, C49
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C87 \\sim C71 \\sim C63 \\sim C98 \\sim C80: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C2AA \\sim C1 \\sim C02Q \\sim C01Y \\sim N016 \\sim C40: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
C00Q \\sim C00R \\sim C00S \\sim C00T \\sim C00U \\sim C00V \\sim C00W \\sim
C00Y \\sim C00Z \\sim C010 \\sim C011 \\sim C013 \\sim C014 \\sim C015 \\sim
C017 \\sim C018 \\sim C019 \\sim C01A \\sim C01C \\sim C01D \\sim C01F \\sim
C01G \\sim C01H \\sim C01I \\sim C01J \\sim C01K \\sim C01L \\sim C01M \\sim
C01N \\sim C01O \\sim C01Q \\sim C01R \\sim C01S \\sim C01T \\sim C01U \\sim
C01V \\sim C01W \\sim C01X \\sim C020 \\sim C021 \\sim C022 \\sim C023 \\sim
C024 \\sim C026 \\sim C027 \\sim C028 \\sim C029 \\sim C02A \\sim C02B \\sim
C02D \\sim C02E \\sim C02G \\sim C02H \\sim C02I \\sim C02L \\sim C02M \\sim
C02Q \\sim C01Y \\sim C40 \\sim C2AA \\sim C1 \\sim C20 \\sim C23 \\sim C26
\\sim C27 \\sim C29 \\sim C33 \\sim C34 \\sim C35 \\sim C48 \\sim C17 \\sim
C5AA \\sim C22 \\sim C25 \\sim C28 \\sim C31 \\sim C32 \\sim C0AA \\sim C36
\\sim C37 \\sim C30 \\sim C1AA \\sim C02N \\sim C49 \\sim C57 \\sim C38 \\sim
C45 \\sim C80 \\sim C98 \\sim C63 \\sim C01P \\sim C71 \\sim C87 \\sim C5:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C57) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C1AA)
\\sim Ueq, Uanis(C49) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(C30) \\sim Ueq, Uanis(C1AA) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C57)
\\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C02N) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(C48) \\sim Ueq, Uanis(C020) \\sim Ueq, Uanis(C02A) \\sim Ueq, Uanis(C01D)
\\sim Ueq, Uanis(C01Q) \\sim Ueq, Uanis(C32) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(C87) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C01P) \\sim Ueq, Uanis(C63)
\\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(C80) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(C01P) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C80)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C00Q) \\sim Ueq, Uanis(C00R) \\sim Ueq, Uanis(C00S) \\sim Ueq,
Uanis(C00T) \\sim Ueq, Uanis(C00U) \\sim Ueq, Uanis(C00V) \\sim Ueq,
Uanis(C00W) \\sim Ueq, Uanis(C00Y) \\sim Ueq, Uanis(C00Z) \\sim Ueq,
Uanis(C010) \\sim Ueq, Uanis(C011) \\sim Ueq, Uanis(C013) \\sim Ueq,
Uanis(C014) \\sim Ueq, Uanis(C015) \\sim Ueq, Uanis(C017) \\sim Ueq,
Uanis(C018) \\sim Ueq, Uanis(C019) \\sim Ueq, Uanis(C01A) \\sim Ueq,
Uanis(C01C) \\sim Ueq, Uanis(C01D) \\sim Ueq, Uanis(C01F) \\sim Ueq,
Uanis(C01G) \\sim Ueq, Uanis(C01H) \\sim Ueq, Uanis(C01I) \\sim Ueq,
Uanis(C01J) \\sim Ueq, Uanis(C01K) \\sim Ueq, Uanis(C01L) \\sim Ueq,
Uanis(C01M) \\sim Ueq, Uanis(C01N) \\sim Ueq, Uanis(C01O) \\sim Ueq,
Uanis(C01Q) \\sim Ueq, Uanis(C01R) \\sim Ueq, Uanis(C01S) \\sim Ueq,
Uanis(C01T) \\sim Ueq, Uanis(C01U) \\sim Ueq, Uanis(C01V) \\sim Ueq,
Uanis(C01W) \\sim Ueq, Uanis(C01X) \\sim Ueq, Uanis(C020) \\sim Ueq,
Uanis(C021) \\sim Ueq, Uanis(C022) \\sim Ueq, Uanis(C023) \\sim Ueq,
Uanis(C024) \\sim Ueq, Uanis(C026) \\sim Ueq, Uanis(C027) \\sim Ueq,
Uanis(C028) \\sim Ueq, Uanis(C029) \\sim Ueq, Uanis(C02A) \\sim Ueq,
Uanis(C02B) \\sim Ueq, Uanis(C02D) \\sim Ueq, Uanis(C02E) \\sim Ueq,
Uanis(C02G) \\sim Ueq, Uanis(C02H) \\sim Ueq, Uanis(C02I) \\sim Ueq,
Uanis(C02L) \\sim Ueq, Uanis(C02M) \\sim Ueq, Uanis(C02Q) \\sim Ueq,
Uanis(C01Y) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C2AA) \\sim Ueq, Uanis(C1)
\\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C26) \\sim Ueq,
Uanis(C27) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34)
\\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C17) \\sim Ueq,
Uanis(C5AA) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C28)
\\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C0AA) \\sim Ueq,
Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C1AA)
\\sim Ueq, Uanis(C02N) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C57) \\sim Ueq,
Uanis(C38) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C98)
\\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C01P) \\sim Ueq, Uanis(C71) \\sim Ueq,
Uanis(C87) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 C00S(H00S), C00V(H00V), C00W(H00W), C00Y(H00Y), C010(H010), C011(H011),
 C013(H013), C017(H017), C01F(H01J), C01I(H01N), C01K(H01Q), C01L(H01R),
 C01N(H01U), C01O(H01V), C01Q(H01W), C01S(H01Z), C01W(H3), C023(H023),
 C027(H027), C028(H028), C02A(H02I), C02D(H02K), C02E(H02L), C02G(H02M),
 C20(H20), C33(H33), C48(H48), C28(H28), C36(H36), C5(H5A)
4.b Secondary CH2 refined with riding coordinates:
 C00U(H00A,H00B), C015(H01A,H01B), C019(H01C,H01D), C01A(H01E,H01F), C01D(H01H,
 H01I), C01G(H01K,H01L), C01J(H01O,H01P), C01M(H01S,H01T), C01R(H01X,H01Y),
 C01U(H1,H), C01X(H4,HA), C020(H02A,H02B), C021(H02C,H02D), C022(H02E,H02F),
 C026(H02G,H02H), C02I(H02O,H02P), C02L(H02Q,H02R), C23(H23A,H23B), C26(H26A,
 H26B), C27(H27A,H27B), C29(H29A,H29B), C34(H34A,H34B), C35(H35A,H35B),
 C17(H17A,H17B), C5AA(H5AA,H5AB), C22(H22A,H22B), C25(H25A,H25B), C32(H32A,
 H32B), C0AA(H0AA,H0AB), C38(H38A,H38B)
4.c Aromatic/amide H refined with riding coordinates:
 C00Q(H00Q), C00R(H00R), C014(H014), C01C(H01G), C01H(H01M), C01T(H01),
 C01V(H2), C024(H024), C029(H029), C02B(H02J), C02H(H02N), C02M(H02S),
 C02Q(H02T), C01Y(H5), C2AA(H2AA), C1(H1A), C31(H31), C37(H37), C30(H30),
 C1AA(H1AA), C49(H49), C57(H57), C45(H45), C80(H80), C98(H98), C71(H71),
 C87(H87)
4.d Fitted hexagon refined as free rotating group:
 C02Q(C01Y,N016,C40,C2AA,C1), C37(C30,C1AA,C02N,C49,C57), C80(C98,C63,C01P,C71,
 C87)
;
_atom_sites_solution_hydrogens   geom
_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
Au01 Au 0.500000 0.21269(2) 0.250000 0.03342(15) Uani 1 2 d S T P . .
Au02 Au 0.500000 0.34191(2) 0.250000 0.03568(16) Uani 1 2 d S T P . .
Au03 Au 0.46027(2) 0.34240(2) 0.15674(2) 0.03694(12) Uani 1 1 d . . . . .
Au04 Au 0.57766(2) 0.26716(2) 0.29240(2) 0.03635(12) Uani 1 1 d . . . . .
Au05 Au 0.47468(2) 0.21575(2) 0.15654(2) 0.03630(12) Uani 1 1 d . . . . .
Au06 Au 0.41663(2) 0.16704(2) 0.20356(2) 0.03799(12) Uani 1 1 d . . . . .
Au07 Au 0.500000 0.10301(2) 0.250000 0.03780(17) Uani 1 2 d S T P . .
Au08 Au 0.57300(2) 0.17423(2) 0.19485(2) 0.03998(13) Uani 1 1 d . . . . .
Au09 Au 0.54456(2) 0.29332(2) 0.19056(2) 0.03876(12) Uani 1 1 d . . . . .
Au0A Au 0.60078(2) 0.39310(2) 0.29264(2) 0.04128(13) Uani 1 1 d . . . . .
Au0B Au 0.45534(2) 0.39354(2) 0.30501(2) 0.04039(13) Uani 1 1 d . . . . .
Au0C Au 0.43897(2) 0.27689(2) 0.07664(2) 0.04089(13) Uani 1 1 d . . . . .
Au0D Au 0.500000 0.46216(2) 0.250000 0.04276(18) Uani 1 2 d S T P . .
S00E S 0.63932(10) 0.32091(10) 0.28404(11) 0.0404(7) Uani 1 1 d . . . . .
S00F S 0.48700(10) 0.20944(10) 0.07981(11) 0.0426(7) Uani 1 1 d . . . . .
S00G S 0.53979(10) 0.09801(10) 0.19189(11) 0.0422(7) Uani 1 1 d . . . . .
S00H S 0.61234(10) 0.24585(10) 0.18632(11) 0.0434(7) Uani 1 1 d . . . . .
P00I P 0.35183(11) 0.12622(10) 0.15912(11) 0.0412(8) Uani 1 1 d . . . . .
S00J S 0.56964(10) 0.46661(10) 0.30863(11) 0.0472(8) Uani 1 1 d . . . . .
S00K S 0.39618(10) 0.34488(10) 0.08735(10) 0.0407(7) Uani 1 1 d . . . . .
P00L P 0.42111(12) 0.43707(11) 0.35419(12) 0.0487(8) Uani 1 1 d . . . . .
C00Q C 0.3397(4) 0.2039(4) 0.0972(4) 0.042(2) Uani 1 1 d . U . . .
H00Q H 0.354219 0.222108 0.123281 0.051 Uiso 1 1 calc R U . . .
C00R C 0.3156(4) 0.1257(4) 0.0631(4) 0.044(3) Uani 1 1 d . U . . .
H00R H 0.313054 0.092128 0.065436 0.053 Uiso 1 1 calc R U . . .
C00S C 0.7258(4) 0.2763(4) 0.3276(5) 0.047(2) Uani 1 1 d . U . . .
H00S H 0.708855 0.245694 0.317415 0.057 Uiso 1 1 calc R U . . .
C00T C 0.3345(4) 0.1542(4) 0.1005(4) 0.042(2) Uani 1 1 d . U . . .
C00U C 0.7636(4) 0.2678(4) 0.3719(5) 0.049(3) Uani 1 1 d . U . . .
H00A H 0.785997 0.243007 0.366942 0.059 Uiso 1 1 calc R U . . .
H00B H 0.748275 0.256211 0.395600 0.059 Uiso 1 1 calc R U . . .
C00V C 0.6891(4) 0.3146(4) 0.3367(4) 0.044(2) Uani 1 1 d . U . . .
H00V H 0.676050 0.303605 0.362575 0.052 Uiso 1 1 calc R U . . .
C00W C 0.4412(5) 0.1700(5) -0.0050(5) 0.054(3) Uani 1 1 d . U . . .
H00W H 0.426472 0.202042 -0.013303 0.065 Uiso 1 1 calc R U . . .
C00Y C 0.6310(5) 0.0617(5) 0.1943(5) 0.058(3) Uani 1 1 d . U . . .
H00Y H 0.643197 0.094952 0.200922 0.069 Uiso 1 1 calc R U . . .
C00Z C 0.3611(4) 0.0612(4) 0.1486(4) 0.046(3) Uani 1 1 d . U . . .
C010 C 0.4064(4) 0.3895(4) 0.0458(4) 0.048(3) Uani 1 1 d . U . . .
H010 H 0.441445 0.393488 0.050646 0.058 Uiso 1 1 calc R U . . .
C011 C 0.7172(4) 0.3624(4) 0.3504(4) 0.044(2) Uani 1 1 d . U . . .
H011 H 0.694805 0.387508 0.355618 0.053 Uiso 1 1 calc R U . . .
C013 C 0.3852(4) 0.4391(4) 0.0523(5) 0.056(3) Uani 1 1 d . U . . .
H013 H 0.398040 0.449814 0.084419 0.068 Uiso 1 1 calc R U . . .
C014 C 0.3233(5) 0.0308(4) 0.1365(5) 0.053(3) Uani 1 1 d . U . . .
H014 H 0.291940 0.041774 0.133876 0.063 Uiso 1 1 calc R U . . .
C015 C 0.4067(5) 0.1286(5) -0.0293(5) 0.062(3) Uani 1 1 d . U . . .
H01A H 0.376634 0.130239 -0.019641 0.074 Uiso 1 1 calc R U . . .
H01B H 0.399145 0.133334 -0.062722 0.074 Uiso 1 1 calc R U . . .
C017 C 0.6541(5) 0.2802(5) 0.1172(6) 0.071(3) Uani 1 1 d . U . . .
H017 H 0.644984 0.312732 0.125461 0.085 Uiso 1 1 calc R U . . .
C018 C 0.2955(4) 0.1311(4) 0.1781(5) 0.053(3) Uani 1 1 d . U . . .
C019 C 0.6812(5) 0.4990(5) 0.3525(5) 0.075(3) Uani 1 1 d . U . . .
H01C H 0.715479 0.491888 0.358333 0.091 Uiso 1 1 calc R U . . .
H01D H 0.665743 0.472289 0.364624 0.091 Uiso 1 1 calc R U . . .
C01A C 0.7410(4) 0.3796(4) 0.3143(5) 0.050(3) Uani 1 1 d . U . . .
H01E H 0.716869 0.385387 0.285457 0.060 Uiso 1 1 calc R U . . .
H01F H 0.757841 0.409915 0.324011 0.060 Uiso 1 1 calc R U . . .
C01C C 0.2538(4) 0.1193(5) 0.1483(5) 0.055(3) Uani 1 1 d . U . . .
H01G H 0.253546 0.106446 0.119309 0.066 Uiso 1 1 calc R U . . .
C01D C 0.5562(5) -0.0065(5) 0.1492(5) 0.068(3) Uani 1 1 d . U . . .
H01H H 0.545172 -0.039645 0.142217 0.082 Uiso 1 1 calc R U . . .
H01I H 0.530164 0.015301 0.134592 0.082 Uiso 1 1 calc R U . . .
C01F C 0.3863(5) 0.3716(5) -0.0034(5) 0.057(3) Uani 1 1 d . U . . .
H01J H 0.399523 0.339426 -0.007700 0.069 Uiso 1 1 calc R U . . .
C01G C 0.7497(4) 0.2940(4) 0.2908(5) 0.052(3) Uani 1 1 d . U . . .
H01K H 0.725678 0.298694 0.261790 0.062 Uiso 1 1 calc R U . . .
H01L H 0.772964 0.270065 0.285842 0.062 Uiso 1 1 calc R U . . .
C01H C 0.2112(5) 0.1263(5) 0.1613(5) 0.063(3) Uani 1 1 d . U . . .
H01M H 0.182191 0.117832 0.140659 0.076 Uiso 1 1 calc R U . . .
C01I C 0.4290(5) 0.0803(5) -0.0177(5) 0.063(3) Uani 1 1 d . U . . .
H01N H 0.406435 0.055427 -0.034091 0.076 Uiso 1 1 calc R U . . .
C01J C 0.4878(5) 0.1657(5) -0.0190(5) 0.063(3) Uani 1 1 d . U . . .
H01O H 0.510370 0.190267 -0.003148 0.075 Uiso 1 1 calc R U . . .
H01P H 0.482363 0.170824 -0.052182 0.075 Uiso 1 1 calc R U . . .
C01K C 0.6597(5) 0.5039(5) 0.3007(5) 0.068(3) Uani 1 1 d . U . . .
H01Q H 0.664505 0.473795 0.284801 0.081 Uiso 1 1 calc R U . . .
C01L C 0.4721(5) 0.1109(4) 0.0599(5) 0.055(3) Uani 1 1 d . U . . .
H01R H 0.478471 0.106192 0.093595 0.066 Uiso 1 1 calc R U . . .
C01M C 0.6542(6) 0.2794(6) 0.0654(6) 0.084(3) Uani 1 1 d . U . . .
H01S H 0.622321 0.287989 0.046820 0.100 Uiso 1 1 calc R U . . .
H01T H 0.676974 0.303462 0.059679 0.100 Uiso 1 1 calc R U . . .
C01N C 0.5888(4) 0.0534(4) 0.2149(5) 0.053(3) Uani 1 1 d . U . . .
H01U H 0.599600 0.057285 0.248627 0.064 Uiso 1 1 calc R U . . .
C01O C 0.6171(5) 0.2432(5) 0.1253(5) 0.057(3) Uani 1 1 d . U . . .
H01V H 0.585444 0.251059 0.104737 0.069 Uiso 1 1 calc R U . . .
C01Q C 0.5695(5) 0.0017(5) 0.2041(5) 0.062(3) Uani 1 1 d . U . . .
H01W H 0.540896 -0.003429 0.216201 0.074 Uiso 1 1 calc R U . . .
C01R C 0.6171(5) 0.0529(5) 0.1412(5) 0.062(3) Uani 1 1 d . U . . .
H01X H 0.592115 0.075841 0.126555 0.074 Uiso 1 1 calc R U . . .
H01Y H 0.645091 0.058532 0.128853 0.074 Uiso 1 1 calc R U . . .
C01S C 0.7912(4) 0.3150(4) 0.3882(5) 0.050(3) Uani 1 1 d . U . . .
H01Z H 0.815710 0.309209 0.417239 0.060 Uiso 1 1 calc R U . . .
C01T C 0.3001(4) 0.1506(4) 0.0205(4) 0.051(3) Uani 1 1 d . U . . .
H01 H 0.287093 0.132691 -0.006243 0.061 Uiso 1 1 calc R U . . .
C01U C 0.3295(5) 0.3699(5) -0.0152(5) 0.062(3) Uani 1 1 d . U . . .
H1 H 0.317098 0.358842 -0.046905 0.074 Uiso 1 1 calc R U . . .
H H 0.319180 0.347103 0.005290 0.074 Uiso 1 1 calc R U . . .
C01V C 0.3234(4) 0.2256(4) 0.0558(5) 0.049(3) Uani 1 1 d . U . . .
H2 H 0.326054 0.259211 0.053957 0.059 Uiso 1 1 calc R U . . .
C01W C 0.3779(5) 0.4575(5) -0.0344(5) 0.065(3) Uani 1 1 d . U . . .
H3 H 0.387656 0.479714 -0.056244 0.078 Uiso 1 1 calc R U . . .
C01X C 0.4370(5) 0.0722(4) 0.0350(5) 0.060(3) Uani 1 1 d . U . . .
H4 H 0.406491 0.074823 0.043757 0.073 Uiso 1 1 calc R U . . .
HA H 0.450216 0.040021 0.043433 0.073 Uiso 1 1 calc R U . . .
C020 C 0.6381(6) -0.0330(6) 0.1546(6) 0.078(3) Uani 1 1 d . U . . .
H02A H 0.626163 -0.065935 0.147880 0.094 Uiso 1 1 calc R U . . .
H02B H 0.666597 -0.029250 0.142618 0.094 Uiso 1 1 calc R U . . .
C021 C 0.8151(4) 0.3320(5) 0.3508(5) 0.054(3) Uani 1 1 d . U . . .
H02C H 0.836774 0.307019 0.344632 0.065 Uiso 1 1 calc R U . . .
H02D H 0.833870 0.361215 0.360844 0.065 Uiso 1 1 calc R U . . .
C022 C 0.5198(5) 0.1072(5) 0.0444(5) 0.060(3) Uani 1 1 d . U . . .
H02E H 0.542437 0.131677 0.060220 0.072 Uiso 1 1 calc R U . . .
H02F H 0.534251 0.075406 0.052252 0.072 Uiso 1 1 calc R U . . .
C023 C 0.6332(5) 0.1923(5) 0.1117(5) 0.063(3) Uani 1 1 d . U . . .
H023 H 0.610296 0.167557 0.116715 0.075 Uiso 1 1 calc R U . . .
C024 C 0.3033(4) 0.2004(4) 0.0167(4) 0.046(3) Uani 1 1 d . U . . .
H024 H 0.292085 0.216151 -0.011601 0.056 Uiso 1 1 calc R U . . .
C026 C 0.7551(4) 0.3530(4) 0.3959(4) 0.044(3) Uani 1 1 d . U . . .
H02G H 0.771937 0.382993 0.406879 0.053 Uiso 1 1 calc R U . . .
H02H H 0.739292 0.341563 0.419297 0.053 Uiso 1 1 calc R U . . .
C027 C 0.3096(5) 0.4197(4) -0.0096(5) 0.060(3) Uani 1 1 d . U . . .
H027 H 0.274181 0.418041 -0.016897 0.072 Uiso 1 1 calc R U . . .
C028 C 0.5990(5) 0.5636(5) 0.3156(5) 0.064(3) Uani 1 1 d . U . . .
H028 H 0.564420 0.570820 0.309768 0.077 Uiso 1 1 calc R U . . .
C029 C 0.2101(5) 0.1453(5) 0.2033(5) 0.063(3) Uani 1 1 d . U . . .
H029 H 0.180909 0.148838 0.211642 0.076 Uiso 1 1 calc R U . . .
C02A C 0.5994(5) 0.0029(5) 0.1302(5) 0.066(3) Uani 1 1 d . U . . .
H02I H 0.591322 -0.002440 0.096583 0.079 Uiso 1 1 calc R U . . .
C02B C 0.2960(4) 0.1510(4) 0.2190(5) 0.051(3) Uani 1 1 d . U . . .
H02J H 0.325376 0.159779 0.238853 0.062 Uiso 1 1 calc R U . . .
N02C N 0.4080(5) 0.0465(4) 0.1521(5) 0.085(4) Uani 1 1 d . . . . .
C02D C 0.6772(6) 0.5938(5) 0.3054(6) 0.079(3) Uani 1 1 d . U . . .
H02K H 0.693292 0.620276 0.292957 0.094 Uiso 1 1 calc R U . . .
C02E C 0.6736(5) 0.5478(5) 0.3778(6) 0.076(3) Uani 1 1 d . U . . .
H02L H 0.686850 0.544380 0.411408 0.091 Uiso 1 1 calc R U . . .
C02G C 0.4486(4) 0.1602(4) 0.0467(5) 0.050(3) Uani 1 1 d . U . . .
H02M H 0.417072 0.160658 0.054328 0.060 Uiso 1 1 calc R U . . .
C02H C 0.4176(5) -0.0024(5) 0.1419(5) 0.067(4) Uani 1 1 d . U . . .
H02N H 0.448707 -0.013144 0.142788 0.081 Uiso 1 1 calc R U . . .
C02I C 0.3291(4) 0.4361(5) 0.0419(5) 0.057(3) Uani 1 1 d . U . . .
H02O H 0.315876 0.467669 0.046656 0.068 Uiso 1 1 calc R U . . .
H02P H 0.319676 0.412901 0.062618 0.068 Uiso 1 1 calc R U . . .
C02L C 0.3986(5) 0.4768(5) 0.0194(5) 0.066(3) Uani 1 1 d . U . . .
H02Q H 0.433400 0.480694 0.026322 0.079 Uiso 1 1 calc R U . . .
H02R H 0.384293 0.508038 0.023427 0.079 Uiso 1 1 calc R U . . .
C02M C 0.2528(5) 0.1592(5) 0.2330(5) 0.060(3) Uani 1 1 d . U . . .
H02S H 0.253276 0.173577 0.261511 0.072 Uiso 1 1 calc R U . . .
C02Q C 0.4400(4) 0.3624(4) 0.4964(3) 0.095(4) Uani 1 1 d G U . . .
H02T H 0.445251 0.348104 0.525650 0.113 Uiso 1 1 calc R U . . .
C01Y C 0.4689(3) 0.3497(3) 0.4668(4) 0.070(3) Uani 1 1 d G U . . .
H5 H 0.493504 0.326955 0.476264 0.084 Uiso 1 1 calc R U . . .
N016 N 0.4610(3) 0.3710(4) 0.4232(3) 0.079(3) Uani 1 1 d G U . . .
C40 C 0.4242(4) 0.4050(4) 0.4091(3) 0.090(4) Uani 1 1 d G U . . .
C2AA C 0.3953(3) 0.4176(4) 0.4387(4) 0.106(4) Uani 1 1 d G U . . .
H2AA H 0.370648 0.440353 0.429285 0.127 Uiso 1 1 calc R U . . .
C1 C 0.4032(4) 0.3963(4) 0.4824(4) 0.111(4) Uani 1 1 d G U . . .
H1A H 0.383822 0.404804 0.502160 0.133 Uiso 1 1 calc R U . . .
C20 C 0.7755(5) 0.3424(5) 0.3070(5) 0.057(3) Uani 1 1 d . U . . .
H20 H 0.790797 0.353954 0.282844 0.068 Uiso 1 1 calc R U . . .
C23 C 0.4756(5) 0.0749(5) -0.0312(5) 0.066(3) Uani 1 1 d . U . . .
H23A H 0.470513 0.078416 -0.064577 0.079 Uiso 1 1 calc R U . . .
H23B H 0.489555 0.043157 -0.022214 0.079 Uiso 1 1 calc R U . . .
C26 C 0.6709(5) 0.0247(5) 0.2166(6) 0.073(3) Uani 1 1 d . U . . .
H26A H 0.699067 0.029536 0.204386 0.087 Uiso 1 1 calc R U . . .
H26B H 0.680427 0.029622 0.249961 0.087 Uiso 1 1 calc R U . . .
C27 C 0.6238(5) 0.6048(5) 0.2972(6) 0.073(3) Uani 1 1 d . U . . .
H27A H 0.619379 0.634837 0.312875 0.088 Uiso 1 1 calc R U . . .
H27B H 0.609658 0.608998 0.264254 0.088 Uiso 1 1 calc R U . . .
C29 C 0.6989(6) 0.5895(5) 0.3592(6) 0.082(4) Uani 1 1 d . U . . .
H29A H 0.733358 0.583298 0.365713 0.099 Uiso 1 1 calc R U . . .
H29B H 0.693963 0.619755 0.374305 0.099 Uiso 1 1 calc R U . . .
C33 C 0.5091(5) 0.1148(5) -0.0061(5) 0.065(3) Uani 1 1 d . U . . .
H33 H 0.539568 0.112585 -0.015614 0.078 Uiso 1 1 calc R U . . .
C34 C 0.6200(5) 0.5582(5) 0.3675(5) 0.073(3) Uani 1 1 d . U . . .
H34A H 0.614645 0.587881 0.383157 0.087 Uiso 1 1 calc R U . . .
H34B H 0.603808 0.531796 0.379274 0.087 Uiso 1 1 calc R U . . .
C35 C 0.6837(6) 0.5468(5) 0.2817(6) 0.080(3) Uani 1 1 d . U . . .
H35A H 0.717954 0.540226 0.286338 0.096 Uiso 1 1 calc R U . . .
H35B H 0.669688 0.549970 0.248637 0.096 Uiso 1 1 calc R U . . .
C48 C 0.6519(6) -0.0256(6) 0.2061(6) 0.077(3) Uani 1 1 d . U . . .
H48 H 0.677436 -0.048846 0.219976 0.092 Uiso 1 1 calc R U . . .
C17 C 0.6843(5) 0.1804(5) 0.1421(5) 0.067(3) Uani 1 1 d . U . . .
H17A H 0.683972 0.180505 0.174645 0.080 Uiso 1 1 calc R U . . .
H17B H 0.694296 0.148421 0.134311 0.080 Uiso 1 1 calc R U . . .
C5AA C 0.3251(5) 0.4571(5) -0.0420(5) 0.063(3) Uani 1 1 d . U . . .
H5AA H 0.310371 0.448800 -0.074133 0.076 Uiso 1 1 calc R U . . .
H5AB H 0.314004 0.489259 -0.036092 0.076 Uiso 1 1 calc R U . . .
C22 C 0.7195(5) 0.2183(6) 0.0830(6) 0.080(3) Uani 1 1 d . U . . .
H22A H 0.729910 0.186747 0.074543 0.096 Uiso 1 1 calc R U . . .
H22B H 0.742494 0.242451 0.078003 0.096 Uiso 1 1 calc R U . . .
C25 C 0.3986(5) 0.4081(5) -0.0371(5) 0.072(3) Uani 1 1 d . U . . .
H25A H 0.433493 0.410892 -0.030967 0.086 Uiso 1 1 calc R U . . .
H25B H 0.386830 0.395845 -0.068439 0.086 Uiso 1 1 calc R U . . .
C28 C 0.7187(5) 0.2180(5) 0.1333(6) 0.073(3) Uani 1 1 d . U . . .
H28 H 0.751253 0.210254 0.152078 0.087 Uiso 1 1 calc R U . . .
C31 C 0.3323(5) -0.0164(5) 0.1282(5) 0.068(3) Uani 1 1 d . U . . .
H31 H 0.306589 -0.038100 0.120536 0.081 Uiso 1 1 calc R U . . .
C32 C 0.6095(5) -0.0334(5) 0.2270(6) 0.073(3) Uani 1 1 d . U . . .
H32A H 0.619115 -0.027447 0.260227 0.088 Uiso 1 1 calc R U . . .
H32B H 0.598122 -0.066669 0.221994 0.088 Uiso 1 1 calc R U . . .
C0AA C 0.6331(6) 0.1937(6) 0.0593(6) 0.080(3) Uani 1 1 d . U . . .
H0AA H 0.641715 0.161914 0.049682 0.096 Uiso 1 1 calc R U . . .
H0AB H 0.600942 0.201708 0.041014 0.096 Uiso 1 1 calc R U . . .
C36 C 0.6679(6) 0.2303(6) 0.0512(6) 0.079(3) Uani 1 1 d . U . . .
H36 H 0.668777 0.230460 0.018405 0.095 Uiso 1 1 calc R U . . .
C37 C 0.2542(3) 0.4474(5) 0.3080(4) 0.107(4) Uani 1 1 d G U . . .
H37 H 0.220680 0.449031 0.298710 0.128 Uiso 1 1 calc R U . . .
C30 C 0.2777(4) 0.4034(4) 0.3062(4) 0.096(4) Uani 1 1 d G U . . .
H30 H 0.259843 0.375535 0.295790 0.115 Uiso 1 1 calc R U . . .
C1AA C 0.3279(4) 0.4010(3) 0.3201(4) 0.094(4) Uani 1 1 d G U . . .
H1AA H 0.343586 0.371570 0.318948 0.113 Uiso 1 1 calc R U . . .
C02N C 0.3546(3) 0.4427(4) 0.3357(4) 0.083(4) Uani 1 1 d G U . . .
C49 C 0.3311(4) 0.4867(4) 0.3375(4) 0.108(4) Uani 1 1 d G U . . .
H49 H 0.349005 0.514598 0.347944 0.130 Uiso 1 1 calc R U . . .
C57 C 0.2810(4) 0.4891(4) 0.3236(5) 0.118(4) Uani 1 1 d G U . . .
H57 H 0.265262 0.518564 0.324787 0.141 Uiso 1 1 calc R U . . .
C38 C 0.7049(5) 0.2680(5) 0.1463(6) 0.074(3) Uani 1 1 d . U . . .
H38A H 0.727884 0.291797 0.140702 0.089 Uiso 1 1 calc R U . . .
H38B H 0.705375 0.268849 0.179093 0.089 Uiso 1 1 calc R U . . .
C45 C 0.3786(5) -0.0330(5) 0.1307(5) 0.070(3) Uani 1 1 d . U . . .
H45 H 0.383298 -0.065640 0.124705 0.083 Uiso 1 1 calc R U . . .
C80 C 0.5035(4) 0.5494(5) 0.4103(4) 0.116(4) Uani 1 1 d G U . . .
H80 H 0.527623 0.555359 0.437111 0.140 Uiso 1 1 calc R U . . .
C98 C 0.4790(5) 0.5053(4) 0.4046(4) 0.103(4) Uani 1 1 d G U . . .
H98 H 0.486744 0.481627 0.427704 0.123 Uiso 1 1 calc R U . . .
C63 C 0.4430(4) 0.4964(3) 0.3645(5) 0.080(4) Uani 1 1 d G U . . .
C01P C 0.4314(4) 0.5317(5) 0.3301(4) 0.111(4) Uani 1 1 d G U . . .
C71 C 0.4559(5) 0.5759(4) 0.3357(4) 0.126(4) Uani 1 1 d G U . . .
H71 H 0.448171 0.599492 0.312657 0.151 Uiso 1 1 calc R U . . .
C87 C 0.4919(5) 0.5847(4) 0.3758(5) 0.116(4) Uani 1 1 d G U . . .
H87 H 0.508336 0.614292 0.379587 0.139 Uiso 1 1 calc R U . . .
C5 C 0.6056(5) 0.5163(5) 0.2901(5) 0.061(3) Uani 1 1 d . U . . .
H5A H 0.593566 0.521478 0.256617 0.073 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
Au01 Au04 2.7129(9) 2_655 ?
Au01 Au04 2.7129(9) . ?
Au01 Au05 2.6927(12) . ?
Au01 Au05 2.6927(12) 2_655 ?
Au01 Au06 2.7416(9) 2_655 ?
Au01 Au06 2.7415(9) . ?
Au01 Au07 3.0137(19) . ?
Au01 Au08 3.1342(9) . ?
Au01 Au08 3.1342(9) 2_655 ?
Au01 Au09 3.2790(12) . ?
Au01 Au09 3.2791(12) 2_655 ?
Au02 Au03 2.7227(12) . ?
Au02 Au03 2.7228(12) 2_655 ?
Au02 Au04 3.0558(11) . ?
Au02 Au04 3.0558(11) 2_655 ?
Au02 Au09 2.7615(10) . ?
Au02 Au09 2.7616(10) 2_655 ?
Au02 Au0A 3.1706(10) 2_655 ?
Au02 Au0A 3.1707(10) . ?
Au02 Au0B 2.7083(9) . ?
Au02 Au0B 2.7083(9) 2_655 ?
Au02 Au0D 3.304(2) . ?
Au03 Au04 2.9214(12) 2_655 ?
Au03 Au09 2.7239(9) . ?
Au03 Au0A 2.9202(10) 2_655 ?
Au03 Au0B 2.7772(10) 2_655 ?
Au03 Au0C 2.9259(12) . ?
Au03 S00K 2.396(3) . ?
Au04 Au05 2.7648(10) 2_655 ?
Au04 Au06 2.7570(16) 2_655 ?
Au04 Au09 3.0259(14) . ?
Au04 S00E 2.357(3) . ?
Au05 Au06 2.7616(10) . ?
Au05 Au08 2.9819(10) . ?
Au05 Au09 2.9234(11) . ?
Au05 Au0C 2.8816(12) . ?
Au05 S00F 2.397(3) . ?
Au06 Au07 3.0063(10) . ?
Au06 Au08 2.9662(14) 2_655 ?
Au06 P00I 2.284(3) . ?
Au07 S00G 2.293(3) 2_655 ?
Au07 S00G 2.292(3) . ?
Au08 Au09 3.3664(19) . ?
Au08 S00G 2.291(3) . ?
Au08 S00H 2.310(3) . ?
Au09 Au0B 2.7570(17) 2_655 ?
Au09 S00H 2.362(3) . ?
Au0A Au0B 2.9480(14) 2_655 ?
Au0A S00E 2.312(3) . ?
Au0A S00J 2.303(3) . ?
Au0B Au0D 2.9796(11) . ?
Au0B P00L 2.286(3) . ?
Au0C S00F 2.293(3) . ?
Au0C S00K 2.297(3) . ?
Au0D S00J 2.300(3) . ?
Au0D S00J 2.300(3) 2_655 ?
S00E C00V 1.845(11) . ?
S00F C02G 1.862(11) . ?
S00G C01N 1.859(12) . ?
S00H C01O 1.854(14) . ?
P00I C00T 1.856(12) . ?
P00I C00Z 1.846(12) . ?
P00I C018 1.833(14) . ?
S00J C5 1.871(13) . ?
S00K C010 1.814(12) . ?
P00L C40 1.838(8) . ?
P00L C02N 1.847(9) . ?
P00L C63 1.745(9) . ?
C00Q H00Q 0.9300 . ?
C00Q C00T 1.380(15) . ?
C00Q C01V 1.342(16) . ?
C00R H00R 0.9300 . ?
C00R C00T 1.357(15) . ?
C00R C01T 1.413(16) . ?
C00S H00S 0.9800 . ?
C00S C00U 1.498(16) . ?
C00S C00V 1.555(15) . ?
C00S C01G 1.504(17) . ?
C00U H00A 0.9700 . ?
C00U H00B 0.9700 . ?
C00U C01S 1.533(15) . ?
C00V H00V 0.9800 . ?
C00V C011 1.540(14) . ?
C00W H00W 0.9800 . ?
C00W C015 1.559(16) . ?
C00W C01J 1.494(18) . ?
C00W C02G 1.524(18) . ?
C00Y H00Y 0.9800 . ?
C00Y C01N 1.497(18) . ?
C00Y C01R 1.546(18) . ?
C00Y C26 1.546(17) . ?
C00Z C014 1.340(15) . ?
C00Z N02C 1.375(17) . ?
C010 H010 0.9800 . ?
C010 C013 1.521(16) . ?
C010 C01F 1.517(17) . ?
C011 H011 0.9800 . ?
C011 C01A 1.480(17) . ?
C011 C026 1.530(15) . ?
C013 H013 0.9800 . ?
C013 C02I 1.556(16) . ?
C013 C02L 1.533(18) . ?
C014 H014 0.9300 . ?
C014 C31 1.355(17) . ?
C015 H01A 0.9700 . ?
C015 H01B 0.9700 . ?
C015 C01I 1.478(17) . ?
C017 H017 0.9800 . ?
C017 C01M 1.54(2) . ?
C017 C01O 1.527(18) . ?
C017 C38 1.531(19) . ?
C018 C01C 1.337(16) . ?
C018 C02B 1.331(18) . ?
C019 H01C 0.9700 . ?
C019 H01D 0.9700 . ?
C019 C01K 1.517(19) . ?
C019 C02E 1.578(19) . ?
C01A H01E 0.9700 . ?
C01A H01F 0.9700 . ?
C01A C20 1.472(17) . ?
C01C H01G 0.9300 . ?
C01C C01H 1.377(18) . ?
C01D H01H 0.9700 . ?
C01D H01I 0.9700 . ?
C01D C01Q 1.595(19) . ?
C01D C02A 1.500(19) . ?
C01F H01J 0.9800 . ?
C01F C01U 1.572(17) . ?
C01F C25 1.518(18) . ?
C01G H01K 0.9700 . ?
C01G H01L 0.9700 . ?
C01G C20 1.539(16) . ?
C01H H01M 0.9300 . ?
C01H C029 1.360(19) . ?
C01I H01N 0.9800 . ?
C01I C01X 1.543(19) . ?
C01I C23 1.488(19) . ?
C01J H01O 0.9700 . ?
C01J H01P 0.9700 . ?
C01J C33 1.535(17) . ?
C01K H01Q 0.9800 . ?
C01K C35 1.538(19) . ?
C01K C5 1.534(18) . ?
C01L H01R 0.9800 . ?
C01L C01X 1.521(16) . ?
C01L C022 1.544(18) . ?
C01L C02G 1.520(16) . ?
C01M H01S 0.9700 . ?
C01M H01T 0.9700 . ?
C01M C36 1.49(2) . ?
C01N H01U 0.9800 . ?
C01N C01Q 1.530(17) . ?
C01O H01V 0.9800 . ?
C01O C023 1.557(19) . ?
C01Q H01W 0.9800 . ?
C01Q C32 1.520(18) . ?
C01R H01X 0.9700 . ?
C01R H01Y 0.9700 . ?
C01R C02A 1.472(18) . ?
C01S H01Z 0.9800 . ?
C01S C021 1.516(17) . ?
C01S C026 1.522(16) . ?
C01T H01 0.9300 . ?
C01T C024 1.377(16) . ?
C01U H1 0.9700 . ?
C01U H 0.9700 . ?
C01U C027 1.506(17) . ?
C01V H2 0.9300 . ?
C01V C024 1.351(16) . ?
C01W H3 0.9800 . ?
C01W C02L 1.649(19) . ?
C01W C5AA 1.466(17) . ?
C01W C25 1.490(18) . ?
C01X H4 0.9700 . ?
C01X HA 0.9700 . ?
C020 H02A 0.9700 . ?
C020 H02B 0.9700 . ?
C020 C02A 1.525(18) . ?
C020 C48 1.50(2) . ?
C021 H02C 0.9700 . ?
C021 H02D 0.9700 . ?
C021 C20 1.525(16) . ?
C022 H02E 0.9700 . ?
C022 H02F 0.9700 . ?
C022 C33 1.472(19) . ?
C023 H023 0.9800 . ?
C023 C17 1.548(17) . ?
C023 C0AA 1.555(19) . ?
C024 H024 0.9300 . ?
C026 H02G 0.9700 . ?
C026 H02H 0.9700 . ?
C027 H027 0.9800 . ?
C027 C02I 1.560(18) . ?
C027 C5AA 1.548(18) . ?
C028 H028 0.9800 . ?
C028 C27 1.507(18) . ?
C028 C34 1.520(19) . ?
C028 C5 1.536(18) . ?
C029 H029 0.9300 . ?
C029 C02M 1.371(17) . ?
C02A H02I 0.9800 . ?
C02B H02J 0.9300 . ?
C02B C02M 1.413(18) . ?
N02C C02H 1.420(17) . ?
C02D H02K 0.9800 . ?
C02D C27 1.513(19) . ?
C02D C29 1.57(2) . ?
C02D C35 1.50(2) . ?
C02E H02L 0.9800 . ?
C02E C29 1.530(19) . ?
C02E C34 1.510(19) . ?
C02G H02M 0.9800 . ?
C02H H02N 0.9300 . ?
C02H C45 1.369(18) . ?
C02I H02O 0.9700 . ?
C02I H02P 0.9700 . ?
C02L H02Q 0.9700 . ?
C02L H02R 0.9700 . ?
C02M H02S 0.9300 . ?
C02Q H02T 0.9300 . ?
C02Q C01Y 1.3900 . ?
C02Q C1 1.3900 . ?
C01Y H5 0.9300 . ?
C01Y N016 1.3900 . ?
N016 C40 1.3900 . ?
C40 C2AA 1.3900 . ?
C2AA H2AA 0.9300 . ?
C2AA C1 1.3900 . ?
C1 H1A 0.9300 . ?
C20 H20 0.9800 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C33 1.522(17) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C48 1.490(19) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C33 H33 0.9800 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C48 H48 0.9800 . ?
C48 C32 1.51(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C28 1.490(19) . ?
C5AA H5AA 0.9700 . ?
C5AA H5AB 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C28 1.50(2) . ?
C22 C36 1.57(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C28 H28 0.9800 . ?
C28 C38 1.506(19) . ?
C31 H31 0.9300 . ?
C31 C45 1.382(18) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C0AA H0AA 0.9700 . ?
C0AA H0AB 0.9700 . ?
C0AA C36 1.48(2) . ?
C36 H36 0.9800 . ?
C37 H37 0.9300 . ?
C37 C30 1.3900 . ?
C37 C57 1.3900 . ?
C30 H30 0.9300 . ?
C30 C1AA 1.3900 . ?
C1AA H1AA 0.9300 . ?
C1AA C02N 1.3900 . ?
C02N C49 1.3900 . ?
C49 H49 0.9300 . ?
C49 C57 1.3900 . ?
C57 H57 0.9300 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C45 H45 0.9300 . ?
C80 H80 0.9300 . ?
C80 C98 1.3900 . ?
C80 C87 1.3900 . ?
C98 H98 0.9300 . ?
C98 C63 1.3900 . ?
C63 C01P 1.3900 . ?
C01P C71 1.3900 . ?
C71 H71 0.9300 . ?
C71 C87 1.3900 . ?
C87 H87 0.9300 . ?
C5 H5A 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Au04 Au01 Au04 113.02(4) 2_655 . ?
Au04 Au01 Au06 173.72(2) 2_655 2_655 ?
Au04 Au01 Au06 60.72(3) . 2_655 ?
Au04 Au01 Au06 60.72(3) 2_655 . ?
Au04 Au01 Au06 173.72(2) . . ?
Au04 Au01 Au07 123.49(2) . . ?
Au04 Au01 Au07 123.49(2) 2_655 . ?
Au04 Au01 Au08 81.78(3) 2_655 2_655 ?
Au04 Au01 Au08 81.78(3) . . ?
Au04 Au01 Au08 121.01(3) 2_655 . ?
Au04 Au01 Au08 121.01(3) . 2_655 ?
Au04 Au01 Au09 59.77(3) . . ?
Au04 Au01 Au09 75.98(3) 2_655 . ?
Au04 Au01 Au09 75.98(3) . 2_655 ?
Au04 Au01 Au09 59.77(3) 2_655 2_655 ?
Au05 Au01 Au04 61.52(2) . 2_655 ?
Au05 Au01 Au04 116.25(3) . . ?
Au05 Au01 Au04 61.52(2) 2_655 . ?
Au05 Au01 Au04 116.25(3) 2_655 2_655 ?
Au05 Au01 Au05 176.42(3) . 2_655 ?
Au05 Au01 Au06 120.81(3) . 2_655 ?
Au05 Au01 Au06 61.08(3) 2_655 2_655 ?
Au05 Au01 Au06 120.81(3) 2_655 . ?
Au05 Au01 Au06 61.08(3) . . ?
Au05 Au01 Au07 91.789(16) . . ?
Au05 Au01 Au07 91.790(15) 2_655 . ?
Au05 Au01 Au08 61.00(2) . . ?
Au05 Au01 Au08 120.39(3) 2_655 . ?
Au05 Au01 Au08 120.39(3) . 2_655 ?
Au05 Au01 Au08 61.00(3) 2_655 2_655 ?
Au05 Au01 Au09 57.62(2) 2_655 2_655 ?
Au05 Au01 Au09 119.56(3) . 2_655 ?
Au05 Au01 Au09 119.56(3) 2_655 . ?
Au05 Au01 Au09 57.62(2) . . ?
Au06 Au01 Au06 125.54(4) . 2_655 ?
Au06 Au01 Au07 62.77(2) 2_655 . ?
Au06 Au01 Au07 62.77(2) . . ?
Au06 Au01 Au08 60.20(3) 2_655 . ?
Au06 Au01 Au08 100.86(3) . . ?
Au06 Au01 Au08 60.20(3) . 2_655 ?
Au06 Au01 Au08 100.86(3) 2_655 2_655 ?
Au06 Au01 Au09 116.20(3) 2_655 2_655 ?
Au06 Au01 Au09 100.18(3) . 2_655 ?
Au06 Au01 Au09 116.20(3) . . ?
Au06 Au01 Au09 100.18(3) 2_655 . ?
Au07 Au01 Au08 70.295(17) . 2_655 ?
Au07 Au01 Au08 70.294(17) . . ?
Au07 Au01 Au09 132.51(2) . . ?
Au07 Au01 Au09 132.51(2) . 2_655 ?
Au08 Au01 Au08 140.59(3) 2_655 . ?
Au08 Au01 Au09 63.27(3) 2_655 2_655 ?
Au08 Au01 Au09 154.87(2) 2_655 . ?
Au08 Au01 Au09 63.28(3) . . ?
Au08 Au01 Au09 154.87(2) . 2_655 ?
Au09 Au01 Au09 94.99(4) . 2_655 ?
Au03 Au02 Au03 179.43(3) . 2_655 ?
Au03 Au02 Au04 120.03(3) . . ?
Au03 Au02 Au04 120.03(3) 2_655 2_655 ?
Au03 Au02 Au04 60.41(2) . 2_655 ?
Au03 Au02 Au04 60.41(2) 2_655 . ?
Au03 Au02 Au09 59.56(2) . . ?
Au03 Au02 Au09 59.56(2) 2_655 2_655 ?
Au03 Au02 Au09 120.76(3) 2_655 . ?
Au03 Au02 Au09 120.76(3) . 2_655 ?
Au03 Au02 Au0A 120.88(3) . . ?
Au03 Au02 Au0A 58.82(2) 2_655 . ?
Au03 Au02 Au0A 58.82(2) . 2_655 ?
Au03 Au02 Au0A 120.89(3) 2_655 2_655 ?
Au03 Au02 Au0D 89.717(16) 2_655 . ?
Au03 Au02 Au0D 89.717(16) . . ?
Au04 Au02 Au04 95.53(4) 2_655 . ?
Au04 Au02 Au0A 68.88(3) . . ?
Au04 Au02 Au0A 68.88(3) 2_655 2_655 ?
Au04 Au02 Au0A 163.08(2) . 2_655 ?
Au04 Au02 Au0A 163.08(2) 2_655 . ?
Au04 Au02 Au0D 132.23(2) . . ?
Au04 Au02 Au0D 132.23(2) 2_655 . ?
Au09 Au02 Au04 62.44(3) 2_655 2_655 ?
Au09 Au02 Au04 79.20(3) . 2_655 ?
Au09 Au02 Au04 62.44(3) . . ?
Au09 Au02 Au04 79.20(3) 2_655 . ?
Au09 Au02 Au09 122.17(4) . 2_655 ?
Au09 Au02 Au0A 118.30(3) 2_655 . ?
Au09 Au02 Au0A 118.30(3) . 2_655 ?
Au09 Au02 Au0A 87.42(3) . . ?
Au09 Au02 Au0A 87.42(3) 2_655 2_655 ?
Au09 Au02 Au0D 118.91(2) 2_655 . ?
Au09 Au02 Au0D 118.92(2) . . ?
Au0A Au02 Au0A 127.33(4) 2_655 . ?
Au0A Au02 Au0D 63.66(2) 2_655 . ?
Au0A Au02 Au0D 63.664(19) . . ?
Au0B Au02 Au03 118.16(3) . . ?
Au0B Au02 Au03 61.51(2) . 2_655 ?
Au0B Au02 Au03 118.15(3) 2_655 2_655 ?
Au0B Au02 Au03 61.51(2) 2_655 . ?
Au0B Au02 Au04 101.52(3) 2_655 . ?
Au0B Au02 Au04 120.30(3) 2_655 2_655 ?
Au0B Au02 Au04 120.29(3) . . ?
Au0B Au02 Au04 101.52(3) . 2_655 ?
Au0B Au02 Au09 176.94(2) 2_655 2_655 ?
Au0B Au02 Au09 60.53(3) 2_655 . ?
Au0B Au02 Au09 176.94(2) . . ?
Au0B Au02 Au09 60.52(3) . 2_655 ?
Au0B Au02 Au0A 92.39(3) 2_655 2_655 ?
Au0B Au02 Au0A 92.39(3) . . ?
Au0B Au02 Au0A 59.58(3) . 2_655 ?
Au0B Au02 Au0A 59.57(3) 2_655 . ?
Au0B Au02 Au0B 116.82(4) 2_655 . ?
Au0B Au02 Au0D 58.41(2) . . ?
Au0B Au02 Au0D 58.41(2) 2_655 . ?
Au02 Au03 Au04 65.45(2) . 2_655 ?
Au02 Au03 Au09 60.93(3) . . ?
Au02 Au03 Au0A 68.27(3) . 2_655 ?
Au02 Au03 Au0B 58.99(3) . 2_655 ?
Au02 Au03 Au0C 140.86(3) . . ?
Au04 Au03 Au0C 87.49(4) 2_655 . ?
Au09 Au03 Au04 82.23(3) . 2_655 ?
Au09 Au03 Au0A 129.10(3) . 2_655 ?
Au09 Au03 Au0B 60.15(3) . 2_655 ?
Au09 Au03 Au0C 89.01(3) . . ?
Au0A Au03 Au04 74.17(4) 2_655 2_655 ?
Au0A Au03 Au0C 132.99(3) 2_655 . ?
Au0B Au03 Au04 122.74(3) 2_655 2_655 ?
Au0B Au03 Au0A 96.60(3) 2_655 2_655 ?
Au0B Au03 Au0C 128.99(3) 2_655 . ?
S00K Au03 Au02 156.03(8) . . ?
S00K Au03 Au04 99.43(7) . 2_655 ?
S00K Au03 Au09 138.46(8) . . ?
S00K Au03 Au0A 90.24(8) . 2_655 ?
S00K Au03 Au0B 137.59(7) . 2_655 ?
S00K Au03 Au0C 49.92(7) . . ?
Au01 Au04 Au02 75.72(4) . . ?
Au01 Au04 Au03 105.45(3) . 2_655 ?
Au01 Au04 Au05 58.88(3) . 2_655 ?
Au01 Au04 Au06 60.15(3) . 2_655 ?
Au01 Au04 Au09 69.45(3) . . ?
Au03 Au04 Au02 54.14(3) 2_655 . ?
Au03 Au04 Au09 106.57(3) 2_655 . ?
Au05 Au04 Au02 97.76(3) 2_655 . ?
Au05 Au04 Au03 76.04(4) 2_655 2_655 ?
Au05 Au04 Au09 126.34(3) 2_655 . ?
Au06 Au04 Au02 135.87(3) 2_655 . ?
Au06 Au04 Au03 135.17(3) 2_655 2_655 ?
Au06 Au04 Au05 60.02(2) 2_655 2_655 ?
Au06 Au04 Au09 106.32(2) 2_655 . ?
Au09 Au04 Au02 54.009(19) . . ?
S00E Au04 Au01 147.38(8) . . ?
S00E Au04 Au02 91.11(8) . . ?
S00E Au04 Au03 89.56(8) . 2_655 ?
S00E Au04 Au05 153.68(8) . 2_655 ?
S00E Au04 Au06 126.33(8) . 2_655 ?
S00E Au04 Au09 78.62(8) . . ?
Au01 Au05 Au04 59.60(3) . 2_655 ?
Au01 Au05 Au06 60.33(3) . . ?
Au01 Au05 Au08 66.83(3) . . ?
Au01 Au05 Au09 71.31(2) . . ?
Au01 Au05 Au0C 144.91(3) . . ?
Au04 Au05 Au08 124.79(3) 2_655 . ?
Au04 Au05 Au09 81.50(3) 2_655 . ?
Au04 Au05 Au0C 91.44(3) 2_655 . ?
Au06 Au05 Au04 59.85(3) . 2_655 ?
Au06 Au05 Au08 104.27(3) . . ?
Au06 Au05 Au09 128.42(3) . . ?
Au06 Au05 Au0C 124.41(3) . . ?
Au09 Au05 Au08 69.50(3) . . ?
Au0C Au05 Au08 130.22(3) . . ?
Au0C Au05 Au09 86.11(4) . . ?
S00F Au05 Au01 156.00(7) . . ?
S00F Au05 Au04 141.68(7) . 2_655 ?
S00F Au05 Au06 133.87(7) . . ?
S00F Au05 Au08 89.46(7) . . ?
S00F Au05 Au09 97.70(7) . . ?
S00F Au05 Au0C 50.48(7) . . ?
Au01 Au06 Au04 59.13(2) . 2_655 ?
Au01 Au06 Au05 58.59(3) . . ?
Au01 Au06 Au07 63.05(4) . . ?
Au01 Au06 Au08 66.48(3) . 2_655 ?
Au04 Au06 Au05 60.13(2) 2_655 . ?
Au04 Au06 Au07 122.17(3) 2_655 . ?
Au04 Au06 Au08 84.215(19) 2_655 2_655 ?
Au05 Au06 Au07 90.61(3) . . ?
Au05 Au06 Au08 124.11(3) . 2_655 ?
Au08 Au06 Au07 72.71(3) 2_655 . ?
P00I Au06 Au01 173.66(9) . . ?
P00I Au06 Au04 123.10(7) . 2_655 ?
P00I Au06 Au05 116.52(9) . . ?
P00I Au06 Au07 114.45(8) . . ?
P00I Au06 Au08 118.97(9) . 2_655 ?
Au06 Au07 Au01 54.18(2) 2_655 . ?
Au06 Au07 Au01 54.18(2) . . ?
Au06 Au07 Au06 108.36(4) . 2_655 ?
S00G Au07 Au01 93.44(7) . . ?
S00G Au07 Au01 93.44(7) 2_655 . ?
S00G Au07 Au06 99.91(7) 2_655 2_655 ?
S00G Au07 Au06 99.91(7) . . ?
S00G Au07 Au06 84.15(7) . 2_655 ?
S00G Au07 Au06 84.15(7) 2_655 . ?
S00G Au07 S00G 173.13(14) . 2_655 ?
Au01 Au08 Au09 60.460(17) . . ?
Au05 Au08 Au01 52.17(2) . . ?
Au05 Au08 Au09 54.431(14) . . ?
Au06 Au08 Au01 53.33(2) 2_655 . ?
Au06 Au08 Au05 105.21(3) 2_655 . ?
Au06 Au08 Au09 93.780(19) 2_655 . ?
S00G Au08 Au01 90.37(8) . . ?
S00G Au08 Au05 89.65(7) . . ?
S00G Au08 Au06 85.11(8) . 2_655 ?
S00G Au08 Au09 142.51(7) . . ?
S00G Au08 S00H 169.07(12) . . ?
S00H Au08 Au01 99.99(8) . . ?
S00H Au08 Au05 93.95(7) . . ?
S00H Au08 Au06 103.84(8) . 2_655 ?
S00H Au08 Au09 44.51(8) . . ?
Au01 Au09 Au08 56.26(3) . . ?
Au02 Au09 Au01 71.42(4) . . ?
Au02 Au09 Au04 63.55(3) . . ?
Au02 Au09 Au05 101.03(3) . . ?
Au02 Au09 Au08 126.19(3) . . ?
Au03 Au09 Au01 96.25(3) . . ?
Au03 Au09 Au02 59.51(3) . . ?
Au03 Au09 Au04 121.05(3) . . ?
Au03 Au09 Au05 76.63(4) . . ?
Au03 Au09 Au08 132.68(2) . . ?
Au03 Au09 Au0B 60.89(2) . 2_655 ?
Au04 Au09 Au01 50.778(18) . . ?
Au04 Au09 Au08 73.642(18) . . ?
Au05 Au09 Au01 51.07(3) . . ?
Au05 Au09 Au04 100.99(3) . . ?
Au05 Au09 Au08 56.07(3) . . ?
Au0B Au09 Au01 130.18(3) 2_655 . ?
Au0B Au09 Au02 58.78(2) 2_655 . ?
Au0B Au09 Au04 101.13(2) 2_655 . ?
Au0B Au09 Au05 137.51(3) 2_655 . ?
Au0B Au09 Au08 166.36(2) 2_655 . ?
S00H Au09 Au01 94.98(8) . . ?
S00H Au09 Au02 144.42(8) . . ?
S00H Au09 Au03 156.05(8) . . ?
S00H Au09 Au04 82.21(8) . . ?
S00H Au09 Au05 94.39(8) . . ?
S00H Au09 Au08 43.30(7) . . ?
S00H Au09 Au0B 124.27(7) . 2_655 ?
Au03 Au0A Au02 52.91(2) 2_655 . ?
Au03 Au0A Au0B 105.11(3) 2_655 2_655 ?
Au0B Au0A Au02 52.39(2) 2_655 . ?
S00E Au0A Au02 89.10(7) . . ?
S00E Au0A Au03 90.45(8) . 2_655 ?
S00E Au0A Au0B 93.00(8) . 2_655 ?
S00J Au0A Au02 96.53(8) . . ?
S00J Au0A Au03 90.16(9) . 2_655 ?
S00J Au0A Au0B 93.21(8) . 2_655 ?
S00J Au0A S00E 173.37(10) . . ?
Au02 Au0B Au03 59.50(3) . 2_655 ?
Au02 Au0B Au09 60.69(3) . 2_655 ?
Au02 Au0B Au0A 68.03(3) . 2_655 ?
Au02 Au0B Au0D 70.85(4) . . ?
Au03 Au0B Au0A 127.31(3) 2_655 2_655 ?
Au03 Au0B Au0D 95.73(3) 2_655 . ?
Au09 Au0B Au03 58.97(2) 2_655 2_655 ?
Au09 Au0B Au0A 92.11(2) 2_655 2_655 ?
Au09 Au0B Au0D 131.51(3) 2_655 . ?
Au0A Au0B Au0D 70.40(3) 2_655 . ?
P00L Au0B Au02 177.20(9) . . ?
P00L Au0B Au03 117.86(9) . 2_655 ?
P00L Au0B Au09 119.20(9) . 2_655 ?
P00L Au0B Au0A 114.67(9) . 2_655 ?
P00L Au0B Au0D 109.11(9) . . ?
Au05 Au0C Au03 74.23(4) . . ?
S00F Au0C Au03 117.50(8) . . ?
S00F Au0C Au05 53.74(8) . . ?
S00F Au0C S00K 169.93(11) . . ?
S00K Au0C Au03 52.96(7) . . ?
S00K Au0C Au05 116.89(8) . . ?
Au0B Au0D Au02 50.74(2) . . ?
Au0B Au0D Au02 50.74(2) 2_655 . ?
Au0B Au0D Au0B 101.48(4) . 2_655 ?
S00J Au0D Au02 93.05(7) . . ?
S00J Au0D Au02 93.05(7) 2_655 . ?
S00J Au0D Au0B 91.41(9) . . ?
S00J Au0D Au0B 91.41(9) 2_655 2_655 ?
S00J Au0D Au0B 92.45(9) . 2_655 ?
S00J Au0D Au0B 92.45(9) 2_655 . ?
S00J Au0D S00J 173.90(14) . 2_655 ?
Au0A S00E Au04 97.95(11) . . ?
C00V S00E Au04 106.9(4) . . ?
C00V S00E Au0A 105.9(4) . . ?
Au0C S00F Au05 75.78(9) . . ?
C02G S00F Au05 110.5(5) . . ?
C02G S00F Au0C 107.3(4) . . ?
Au08 S00G Au07 101.14(11) . . ?
C01N S00G Au07 103.3(5) . . ?
C01N S00G Au08 108.8(4) . . ?
Au08 S00H Au09 92.20(11) . . ?
C01O S00H Au08 103.2(4) . . ?
C01O S00H Au09 109.4(4) . . ?
C00T P00I Au06 109.2(3) . . ?
C00Z P00I Au06 116.4(4) . . ?
C00Z P00I C00T 104.9(6) . . ?
C018 P00I Au06 115.6(4) . . ?
C018 P00I C00T 102.0(6) . . ?
C018 P00I C00Z 107.3(6) . . ?
Au0D S00J Au0A 95.87(11) . . ?
C5 S00J Au0A 108.2(5) . . ?
C5 S00J Au0D 104.5(4) . . ?
Au0C S00K Au03 77.12(8) . . ?
C010 S00K Au03 112.8(4) . . ?
C010 S00K Au0C 106.0(4) . . ?
C40 P00L Au0B 112.4(4) . . ?
C40 P00L C02N 97.1(5) . . ?
C02N P00L Au0B 115.1(4) . . ?
C63 P00L Au0B 114.3(4) . . ?
C63 P00L C40 110.8(6) . . ?
C63 P00L C02N 105.7(6) . . ?
C00T C00Q H00Q 120.5 . . ?
C01V C00Q H00Q 120.5 . . ?
C01V C00Q C00T 119.1(11) . . ?
C00T C00R H00R 122.3 . . ?
C00T C00R C01T 115.4(11) . . ?
C01T C00R H00R 122.3 . . ?
C00U C00S H00S 109.3 . . ?
C00U C00S C00V 108.7(11) . . ?
C00U C00S C01G 109.4(10) . . ?
C00V C00S H00S 109.3 . . ?
C01G C00S H00S 109.3 . . ?
C01G C00S C00V 110.7(10) . . ?
C00Q C00T P00I 117.9(9) . . ?
C00R C00T P00I 119.3(9) . . ?
C00R C00T C00Q 122.7(12) . . ?
C00S C00U H00A 109.6 . . ?
C00S C00U H00B 109.6 . . ?
C00S C00U C01S 110.4(10) . . ?
H00A C00U H00B 108.1 . . ?
C01S C00U H00A 109.6 . . ?
C01S C00U H00B 109.6 . . ?
S00E C00V H00V 109.3 . . ?
C00S C00V S00E 109.0(8) . . ?
C00S C00V H00V 109.3 . . ?
C011 C00V S00E 112.6(8) . . ?
C011 C00V C00S 107.1(9) . . ?
C011 C00V H00V 109.3 . . ?
C015 C00W H00W 110.9 . . ?
C01J C00W H00W 110.9 . . ?
C01J C00W C015 108.5(11) . . ?
C01J C00W C02G 110.8(11) . . ?
C02G C00W H00W 110.9 . . ?
C02G C00W C015 104.7(11) . . ?
C01N C00Y H00Y 109.9 . . ?
C01N C00Y C01R 111.2(11) . . ?
C01N C00Y C26 107.7(12) . . ?
C01R C00Y H00Y 109.9 . . ?
C01R C00Y C26 108.2(11) . . ?
C26 C00Y H00Y 109.9 . . ?
C014 C00Z P00I 120.5(10) . . ?
C014 C00Z N02C 122.8(12) . . ?
N02C C00Z P00I 116.6(9) . . ?
S00K C010 H010 107.8 . . ?
C013 C010 S00K 112.7(10) . . ?
C013 C010 H010 107.8 . . ?
C01F C010 S00K 110.5(8) . . ?
C01F C010 H010 107.8 . . ?
C01F C010 C013 110.2(10) . . ?
C00V C011 H011 108.9 . . ?
C01A C011 C00V 112.6(11) . . ?
C01A C011 H011 108.9 . . ?
C01A C011 C026 110.2(10) . . ?
C026 C011 C00V 107.2(9) . . ?
C026 C011 H011 108.9 . . ?
C010 C013 H013 109.1 . . ?
C010 C013 C02I 110.4(10) . . ?
C010 C013 C02L 110.9(12) . . ?
C02I C013 H013 109.1 . . ?
C02L C013 H013 109.1 . . ?
C02L C013 C02I 108.3(11) . . ?
C00Z C014 H014 121.1 . . ?
C00Z C014 C31 117.9(13) . . ?
C31 C014 H014 121.1 . . ?
C00W C015 H01A 109.4 . . ?
C00W C015 H01B 109.4 . . ?
H01A C015 H01B 108.0 . . ?
C01I C015 C00W 111.2(11) . . ?
C01I C015 H01A 109.4 . . ?
C01I C015 H01B 109.4 . . ?
C01M C017 H017 109.3 . . ?
C01O C017 H017 109.3 . . ?
C01O C017 C01M 108.7(13) . . ?
C01O C017 C38 111.1(12) . . ?
C38 C017 H017 109.3 . . ?
C38 C017 C01M 109.2(13) . . ?
C01C C018 P00I 118.9(11) . . ?
C02B C018 P00I 120.0(10) . . ?
C02B C018 C01C 120.7(13) . . ?
H01C C019 H01D 108.2 . . ?
C01K C019 H01C 109.7 . . ?
C01K C019 H01D 109.7 . . ?
C01K C019 C02E 109.8(12) . . ?
C02E C019 H01C 109.7 . . ?
C02E C019 H01D 109.7 . . ?
C011 C01A H01E 109.9 . . ?
C011 C01A H01F 109.9 . . ?
H01E C01A H01F 108.3 . . ?
C20 C01A C011 109.1(10) . . ?
C20 C01A H01E 109.9 . . ?
C20 C01A H01F 109.9 . . ?
C018 C01C H01G 120.5 . . ?
C018 C01C C01H 119.0(14) . . ?
C01H C01C H01G 120.5 . . ?
H01H C01D H01I 108.1 . . ?
C01Q C01D H01H 109.5 . . ?
C01Q C01D H01I 109.5 . . ?
C02A C01D H01H 109.5 . . ?
C02A C01D H01I 109.5 . . ?
C02A C01D C01Q 110.5(12) . . ?
C010 C01F H01J 110.7 . . ?
C010 C01F C01U 110.3(12) . . ?
C010 C01F C25 109.0(11) . . ?
C01U C01F H01J 110.7 . . ?
C25 C01F H01J 110.7 . . ?
C25 C01F C01U 105.3(11) . . ?
C00S C01G H01K 110.0 . . ?
C00S C01G H01L 110.0 . . ?
C00S C01G C20 108.7(11) . . ?
H01K C01G H01L 108.3 . . ?
C20 C01G H01K 110.0 . . ?
C20 C01G H01L 110.0 . . ?
C01C C01H H01M 118.9 . . ?
C029 C01H C01C 122.2(13) . . ?
C029 C01H H01M 118.9 . . ?
C015 C01I H01N 108.6 . . ?
C015 C01I C01X 108.3(12) . . ?
C015 C01I C23 112.8(13) . . ?
C01X C01I H01N 108.6 . . ?
C23 C01I H01N 108.6 . . ?
C23 C01I C01X 109.9(12) . . ?
C00W C01J H01O 109.9 . . ?
C00W C01J H01P 109.9 . . ?
C00W C01J C33 109.1(12) . . ?
H01O C01J H01P 108.3 . . ?
C33 C01J H01O 109.9 . . ?
C33 C01J H01P 109.9 . . ?
C019 C01K H01Q 110.1 . . ?
C019 C01K C35 109.6(12) . . ?
C019 C01K C5 111.3(14) . . ?
C35 C01K H01Q 110.1 . . ?
C5 C01K H01Q 110.1 . . ?
C5 C01K C35 105.7(12) . . ?
C01X C01L H01R 109.9 . . ?
C01X C01L C022 109.4(11) . . ?
C022 C01L H01R 109.9 . . ?
C02G C01L H01R 109.9 . . ?
C02G C01L C01X 107.6(10) . . ?
C02G C01L C022 110.2(11) . . ?
C017 C01M H01S 109.4 . . ?
C017 C01M H01T 109.4 . . ?
H01S C01M H01T 108.0 . . ?
C36 C01M C017 111.1(14) . . ?
C36 C01M H01S 109.4 . . ?
C36 C01M H01T 109.4 . . ?
S00G C01N H01U 108.7 . . ?
C00Y C01N S00G 111.0(9) . . ?
C00Y C01N H01U 108.7 . . ?
C00Y C01N C01Q 109.9(11) . . ?
C01Q C01N S00G 109.6(9) . . ?
C01Q C01N H01U 108.7 . . ?
S00H C01O H01V 108.8 . . ?
C017 C01O S00H 110.4(10) . . ?
C017 C01O H01V 108.8 . . ?
C017 C01O C023 107.2(12) . . ?
C023 C01O S00H 112.7(9) . . ?
C023 C01O H01V 108.8 . . ?
C01D C01Q H01W 110.2 . . ?
C01N C01Q C01D 109.1(12) . . ?
C01N C01Q H01W 110.2 . . ?
C32 C01Q C01D 109.4(12) . . ?
C32 C01Q C01N 107.6(11) . . ?
C32 C01Q H01W 110.2 . . ?
C00Y C01R H01X 109.4 . . ?
C00Y C01R H01Y 109.4 . . ?
H01X C01R H01Y 108.0 . . ?
C02A C01R C00Y 111.1(13) . . ?
C02A C01R H01X 109.4 . . ?
C02A C01R H01Y 109.4 . . ?
C00U C01S H01Z 110.0 . . ?
C021 C01S C00U 108.5(11) . . ?
C021 C01S H01Z 110.0 . . ?
C021 C01S C026 110.0(10) . . ?
C026 C01S C00U 108.3(10) . . ?
C026 C01S H01Z 110.0 . . ?
C00R C01T H01 118.6 . . ?
C024 C01T C00R 122.8(12) . . ?
C024 C01T H01 118.6 . . ?
C01F C01U H1 109.6 . . ?
C01F C01U H 109.6 . . ?
H1 C01U H 108.1 . . ?
C027 C01U C01F 110.3(11) . . ?
C027 C01U H1 109.6 . . ?
C027 C01U H 109.6 . . ?
C00Q C01V H2 118.7 . . ?
C00Q C01V C024 122.5(12) . . ?
C024 C01V H2 118.7 . . ?
C02L C01W H3 110.5 . . ?
C5AA C01W H3 110.5 . . ?
C5AA C01W C02L 105.1(13) . . ?
C5AA C01W C25 112.9(12) . . ?
C25 C01W H3 110.5 . . ?
C25 C01W C02L 107.0(11) . . ?
C01I C01X H4 110.1 . . ?
C01I C01X HA 110.1 . . ?
C01L C01X C01I 108.0(12) . . ?
C01L C01X H4 110.1 . . ?
C01L C01X HA 110.1 . . ?
H4 C01X HA 108.4 . . ?
H02A C020 H02B 107.9 . . ?
C02A C020 H02A 109.2 . . ?
C02A C020 H02B 109.2 . . ?
C48 C020 H02A 109.2 . . ?
C48 C020 H02B 109.2 . . ?
C48 C020 C02A 112.0(14) . . ?
C01S C021 H02C 110.1 . . ?
C01S C021 H02D 110.1 . . ?
C01S C021 C20 108.1(10) . . ?
H02C C021 H02D 108.4 . . ?
C20 C021 H02C 110.1 . . ?
C20 C021 H02D 110.1 . . ?
C01L C022 H02E 110.0 . . ?
C01L C022 H02F 110.0 . . ?
H02E C022 H02F 108.3 . . ?
C33 C022 C01L 108.6(11) . . ?
C33 C022 H02E 110.0 . . ?
C33 C022 H02F 110.0 . . ?
C01O C023 H023 109.4 . . ?
C17 C023 C01O 109.5(11) . . ?
C17 C023 H023 109.4 . . ?
C17 C023 C0AA 111.0(12) . . ?
C0AA C023 C01O 108.0(12) . . ?
C0AA C023 H023 109.4 . . ?
C01T C024 H024 121.3 . . ?
C01V C024 C01T 117.5(12) . . ?
C01V C024 H024 121.3 . . ?
C011 C026 H02G 109.7 . . ?
C011 C026 H02H 109.7 . . ?
C01S C026 C011 109.9(10) . . ?
C01S C026 H02G 109.7 . . ?
C01S C026 H02H 109.7 . . ?
H02G C026 H02H 108.2 . . ?
C01U C027 H027 109.3 . . ?
C01U C027 C02I 108.5(11) . . ?
C01U C027 C5AA 111.1(13) . . ?
C02I C027 H027 109.3 . . ?
C5AA C027 H027 109.3 . . ?
C5AA C027 C02I 109.3(11) . . ?
C27 C028 H028 109.0 . . ?
C27 C028 C34 109.8(12) . . ?
C27 C028 C5 109.4(13) . . ?
C34 C028 H028 109.0 . . ?
C34 C028 C5 110.6(12) . . ?
C5 C028 H028 109.0 . . ?
C01H C029 H029 120.6 . . ?
C01H C029 C02M 118.7(14) . . ?
C02M C029 H029 120.6 . . ?
C01D C02A C020 105.9(13) . . ?
C01D C02A H02I 110.4 . . ?
C01R C02A C01D 110.2(13) . . ?
C01R C02A C020 109.3(12) . . ?
C01R C02A H02I 110.4 . . ?
C020 C02A H02I 110.4 . . ?
C018 C02B H02J 119.2 . . ?
C018 C02B C02M 121.5(12) . . ?
C02M C02B H02J 119.2 . . ?
C00Z N02C C02H 119.7(12) . . ?
C27 C02D H02K 109.7 . . ?
C27 C02D C29 107.9(15) . . ?
C29 C02D H02K 109.7 . . ?
C35 C02D H02K 109.7 . . ?
C35 C02D C27 109.4(13) . . ?
C35 C02D C29 110.4(14) . . ?
C019 C02E H02L 109.9 . . ?
C29 C02E C019 109.4(14) . . ?
C29 C02E H02L 109.9 . . ?
C34 C02E C019 108.4(12) . . ?
C34 C02E H02L 109.9 . . ?
C34 C02E C29 109.2(13) . . ?
S00F C02G H02M 108.8 . . ?
C00W C02G S00F 108.8(9) . . ?
C00W C02G H02M 108.8 . . ?
C01L C02G S00F 110.3(8) . . ?
C01L C02G C00W 111.2(11) . . ?
C01L C02G H02M 108.8 . . ?
N02C C02H H02N 121.7 . . ?
C45 C02H N02C 116.5(14) . . ?
C45 C02H H02N 121.7 . . ?
C013 C02I C027 108.1(12) . . ?
C013 C02I H02O 110.1 . . ?
C013 C02I H02P 110.1 . . ?
C027 C02I H02O 110.1 . . ?
C027 C02I H02P 110.1 . . ?
H02O C02I H02P 108.4 . . ?
C013 C02L C01W 108.3(11) . . ?
C013 C02L H02Q 110.0 . . ?
C013 C02L H02R 110.0 . . ?
C01W C02L H02Q 110.0 . . ?
C01W C02L H02R 110.0 . . ?
H02Q C02L H02R 108.4 . . ?
C029 C02M C02B 117.8(14) . . ?
C029 C02M H02S 121.1 . . ?
C02B C02M H02S 121.1 . . ?
C01Y C02Q H02T 120.0 . . ?
C01Y C02Q C1 120.0 . . ?
C1 C02Q H02T 120.0 . . ?
C02Q C01Y H5 120.0 . . ?
N016 C01Y C02Q 120.0 . . ?
N016 C01Y H5 120.0 . . ?
C40 N016 C01Y 120.0 . . ?
N016 C40 P00L 117.2(7) . . ?
N016 C40 C2AA 120.0 . . ?
C2AA C40 P00L 122.4(7) . . ?
C40 C2AA H2AA 120.0 . . ?
C1 C2AA C40 120.0 . . ?
C1 C2AA H2AA 120.0 . . ?
C02Q C1 H1A 120.0 . . ?
C2AA C1 C02Q 120.0 . . ?
C2AA C1 H1A 120.0 . . ?
C01A C20 C01G 111.1(10) . . ?
C01A C20 C021 112.8(12) . . ?
C01A C20 H20 108.4 . . ?
C01G C20 H20 108.4 . . ?
C021 C20 C01G 107.5(10) . . ?
C021 C20 H20 108.4 . . ?
C01I C23 H23A 110.3 . . ?
C01I C23 H23B 110.3 . . ?
C01I C23 C33 107.0(12) . . ?
H23A C23 H23B 108.6 . . ?
C33 C23 H23A 110.3 . . ?
C33 C23 H23B 110.3 . . ?
C00Y C26 H26A 109.8 . . ?
C00Y C26 H26B 109.8 . . ?
H26A C26 H26B 108.3 . . ?
C48 C26 C00Y 109.2(12) . . ?
C48 C26 H26A 109.8 . . ?
C48 C26 H26B 109.8 . . ?
C028 C27 C02D 109.6(13) . . ?
C028 C27 H27A 109.8 . . ?
C028 C27 H27B 109.8 . . ?
C02D C27 H27A 109.8 . . ?
C02D C27 H27B 109.8 . . ?
H27A C27 H27B 108.2 . . ?
C02D C29 H29A 109.9 . . ?
C02D C29 H29B 109.9 . . ?
C02E C29 C02D 108.8(12) . . ?
C02E C29 H29A 109.9 . . ?
C02E C29 H29B 109.9 . . ?
H29A C29 H29B 108.3 . . ?
C01J C33 H33 108.0 . . ?
C022 C33 C01J 110.7(12) . . ?
C022 C33 C23 110.2(13) . . ?
C022 C33 H33 108.0 . . ?
C23 C33 C01J 111.9(11) . . ?
C23 C33 H33 108.0 . . ?
C028 C34 H34A 109.6 . . ?
C028 C34 H34B 109.6 . . ?
C02E C34 C028 110.5(14) . . ?
C02E C34 H34A 109.6 . . ?
C02E C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C01K C35 H35A 109.3 . . ?
C01K C35 H35B 109.3 . . ?
C02D C35 C01K 111.7(14) . . ?
C02D C35 H35A 109.3 . . ?
C02D C35 H35B 109.3 . . ?
H35A C35 H35B 107.9 . . ?
C020 C48 H48 108.8 . . ?
C020 C48 C32 111.6(13) . . ?
C26 C48 C020 109.4(14) . . ?
C26 C48 H48 108.8 . . ?
C26 C48 C32 109.4(14) . . ?
C32 C48 H48 108.8 . . ?
C023 C17 H17A 110.0 . . ?
C023 C17 H17B 110.0 . . ?
H17A C17 H17B 108.4 . . ?
C28 C17 C023 108.6(12) . . ?
C28 C17 H17A 110.0 . . ?
C28 C17 H17B 110.0 . . ?
C01W C5AA C027 110.5(11) . . ?
C01W C5AA H5AA 109.6 . . ?
C01W C5AA H5AB 109.6 . . ?
C027 C5AA H5AA 109.6 . . ?
C027 C5AA H5AB 109.6 . . ?
H5AA C5AA H5AB 108.1 . . ?
H22A C22 H22B 108.0 . . ?
C28 C22 H22A 109.4 . . ?
C28 C22 H22B 109.4 . . ?
C28 C22 C36 111.0(13) . . ?
C36 C22 H22A 109.4 . . ?
C36 C22 H22B 109.4 . . ?
C01F C25 H25A 108.7 . . ?
C01F C25 H25B 108.7 . . ?
C01W C25 C01F 114.2(14) . . ?
C01W C25 H25A 108.7 . . ?
C01W C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C17 C28 C22 110.5(14) . . ?
C17 C28 H28 108.9 . . ?
C17 C28 C38 111.2(13) . . ?
C22 C28 H28 108.9 . . ?
C22 C28 C38 108.6(14) . . ?
C38 C28 H28 108.9 . . ?
C014 C31 H31 119.1 . . ?
C014 C31 C45 121.9(13) . . ?
C45 C31 H31 119.1 . . ?
C01Q C32 H32A 110.0 . . ?
C01Q C32 H32B 110.0 . . ?
C48 C32 C01Q 108.4(13) . . ?
C48 C32 H32A 110.0 . . ?
C48 C32 H32B 110.0 . . ?
H32A C32 H32B 108.4 . . ?
C023 C0AA H0AA 109.6 . . ?
C023 C0AA H0AB 109.6 . . ?
H0AA C0AA H0AB 108.1 . . ?
C36 C0AA C023 110.3(14) . . ?
C36 C0AA H0AA 109.6 . . ?
C36 C0AA H0AB 109.6 . . ?
C01M C36 C22 106.9(14) . . ?
C01M C36 H36 110.4 . . ?
C22 C36 H36 110.4 . . ?
C0AA C36 C01M 109.6(14) . . ?
C0AA C36 C22 109.0(14) . . ?
C0AA C36 H36 110.4 . . ?
C30 C37 H37 120.0 . . ?
C30 C37 C57 120.0 . . ?
C57 C37 H37 120.0 . . ?
C37 C30 H30 120.0 . . ?
C1AA C30 C37 120.0 . . ?
C1AA C30 H30 120.0 . . ?
C30 C1AA H1AA 120.0 . . ?
C02N C1AA C30 120.0 . . ?
C02N C1AA H1AA 120.0 . . ?
C1AA C02N P00L 118.0(7) . . ?
C1AA C02N C49 120.0 . . ?
C49 C02N P00L 122.0(7) . . ?
C02N C49 H49 120.0 . . ?
C57 C49 C02N 120.0 . . ?
C57 C49 H49 120.0 . . ?
C37 C57 H57 120.0 . . ?
C49 C57 C37 120.0 . . ?
C49 C57 H57 120.0 . . ?
C017 C38 H38A 109.9 . . ?
C017 C38 H38B 109.9 . . ?
C28 C38 C017 109.0(13) . . ?
C28 C38 H38A 109.9 . . ?
C28 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
C02H C45 C31 121.2(13) . . ?
C02H C45 H45 119.4 . . ?
C31 C45 H45 119.4 . . ?
C98 C80 H80 120.0 . . ?
C98 C80 C87 120.0 . . ?
C87 C80 H80 120.0 . . ?
C80 C98 H98 120.0 . . ?
C63 C98 C80 120.0 . . ?
C63 C98 H98 120.0 . . ?
C98 C63 P00L 118.1(8) . . ?
C01P C63 P00L 120.8(8) . . ?
C01P C63 C98 120.0 . . ?
C63 C01P C71 120.0 . . ?
C01P C71 H71 120.0 . . ?
C87 C71 C01P 120.0 . . ?
C87 C71 H71 120.0 . . ?
C80 C87 H87 120.0 . . ?
C71 C87 C80 120.0 . . ?
C71 C87 H87 120.0 . . ?
S00J C5 H5A 108.8 . . ?
C01K C5 S00J 112.0(9) . . ?
C01K C5 C028 109.0(11) . . ?
C01K C5 H5A 108.8 . . ?
C028 C5 S00J 109.3(10) . . ?
C028 C5 H5A 108.8 . . ?

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
Au03 S00K C010 C013 -90.7(9) . . . . ?
Au03 S00K C010 C01F 145.5(8) . . . . ?
Au04 S00E C00V C00S 93.3(8) . . . . ?
Au04 S00E C00V C011 -148.0(8) . . . . ?
Au05 S00F C02G C00W 157.2(7) . . . . ?
Au05 S00F C02G C01L -80.6(10) . . . . ?
Au06 P00I C00T C00Q -34.9(10) . . . . ?
Au06 P00I C00T C00R 147.9(9) . . . . ?
Au06 P00I C00Z C014 158.5(10) . . . . ?
Au06 P00I C00Z N02C -23.8(13) . . . . ?
Au06 P00I C018 C01C 163.1(9) . . . . ?
Au06 P00I C018 C02B -9.8(13) . . . . ?
Au07 S00G C01N C00Y -153.6(8) . . . . ?
Au07 S00G C01N C01Q 84.7(10) . . . . ?
Au08 S00G C01N C00Y -46.7(10) . . . . ?
Au08 S00G C01N C01Q -168.4(9) . . . . ?
Au08 S00H C01O C017 -164.2(8) . . . . ?
Au08 S00H C01O C023 -44.3(10) . . . . ?
Au09 S00H C01O C017 98.7(9) . . . . ?
Au09 S00H C01O C023 -141.5(8) . . . . ?
Au0A S00E C00V C00S -163.0(7) . . . . ?
Au0A S00E C00V C011 -44.3(10) . . . . ?
Au0A S00J C5 C01K -38.5(11) . . . . ?
Au0A S00J C5 C028 -159.4(8) . . . . ?
Au0B P00L C40 N016 25.2(7) . . . . ?
Au0B P00L C40 C2AA -162.6(5) . . . . ?
Au0B P00L C02N C1AA 45.8(7) . . . . ?
Au0B P00L C02N C49 -134.7(6) . . . . ?
Au0B P00L C63 C98 -97.4(7) . . . . ?
Au0B P00L C63 C01P 71.0(7) . . . . ?
Au0C S00F C02G C00W 76.3(9) . . . . ?
Au0C S00F C02G C01L -161.5(9) . . . . ?
Au0C S00K C010 C013 -173.2(8) . . . . ?
Au0C S00K C010 C01F 63.0(9) . . . . ?
Au0D S00J C5 C01K -139.9(10) . . . . ?
Au0D S00J C5 C028 99.3(9) . . . . ?
S00E C00V C011 C01A -62.1(12) . . . . ?
S00E C00V C011 C026 176.5(9) . . . . ?
S00G C01N C01Q C01D 66.1(13) . . . . ?
S00G C01N C01Q C32 -175.3(10) . . . . ?
S00H C01O C023 C17 -62.1(14) . . . . ?
S00H C01O C023 C0AA 176.9(9) . . . . ?
P00I C00Z C014 C31 178.6(11) . . . . ?
P00I C00Z N02C C02H -176.5(11) . . . . ?
P00I C018 C01C C01H -175.2(11) . . . . ?
P00I C018 C02B C02M 174.5(10) . . . . ?
S00K C010 C013 C02I -65.0(13) . . . . ?
S00K C010 C013 C02L 175.0(8) . . . . ?
S00K C010 C01F C01U 68.7(11) . . . . ?
S00K C010 C01F C25 -176.1(9) . . . . ?
P00L C40 C2AA C1 -172.0(8) . . . . ?
P00L C02N C49 C57 -179.4(9) . . . . ?
P00L C63 C01P C71 -168.1(9) . . . . ?
C00Q C01V C024 C01T 0(2) . . . . ?
C00R C01T C024 C01V 1.6(19) . . . . ?
C00S C00U C01S C021 -59.8(14) . . . . ?
C00S C00U C01S C026 59.5(14) . . . . ?
C00S C00V C011 C01A 57.7(13) . . . . ?
C00S C00V C011 C026 -63.6(13) . . . . ?
C00S C01G C20 C01A -60.4(14) . . . . ?
C00S C01G C20 C021 63.5(14) . . . . ?
C00T P00I C00Z C014 -80.7(12) . . . . ?
C00T P00I C00Z N02C 97.0(11) . . . . ?
C00T P00I C018 C01C 44.7(12) . . . . ?
C00T P00I C018 C02B -128.1(11) . . . . ?
C00T C00Q C01V C024 -2(2) . . . . ?
C00T C00R C01T C024 -0.6(19) . . . . ?
C00U C00S C00V S00E -174.6(8) . . . . ?
C00U C00S C00V C011 63.3(13) . . . . ?
C00U C00S C01G C20 -61.2(13) . . . . ?
C00U C01S C021 C20 61.8(13) . . . . ?
C00U C01S C026 C011 -60.5(13) . . . . ?
C00V C00S C00U C01S -61.5(14) . . . . ?
C00V C00S C01G C20 58.6(13) . . . . ?
C00V C011 C01A C20 -60.3(13) . . . . ?
C00V C011 C026 C01S 63.8(13) . . . . ?
C00W C015 C01I C01X 63.3(16) . . . . ?
C00W C015 C01I C23 -58.6(17) . . . . ?
C00W C01J C33 C022 -62.2(15) . . . . ?
C00W C01J C33 C23 61.1(16) . . . . ?
C00Y C01N C01Q C01D -56.1(14) . . . . ?
C00Y C01N C01Q C32 62.5(15) . . . . ?
C00Y C01R C02A C01D 58.9(15) . . . . ?
C00Y C01R C02A C020 -57.2(16) . . . . ?
C00Y C26 C48 C020 60.5(17) . . . . ?
C00Y C26 C48 C32 -62.0(17) . . . . ?
C00Z P00I C00T C00Q -160.3(9) . . . . ?
C00Z P00I C00T C00R 22.4(11) . . . . ?
C00Z P00I C018 C01C -65.3(12) . . . . ?
C00Z P00I C018 C02B 121.8(11) . . . . ?
C00Z C014 C31 C45 -2(2) . . . . ?
C00Z N02C C02H C45 -3(2) . . . . ?
C010 C013 C02I C027 -60.9(14) . . . . ?
C010 C013 C02L C01W 58.5(14) . . . . ?
C010 C01F C01U C027 58.4(15) . . . . ?
C010 C01F C25 C01W -60.7(16) . . . . ?
C011 C01A C20 C01G 60.3(14) . . . . ?
C011 C01A C20 C021 -60.5(13) . . . . ?
C013 C010 C01F C01U -56.4(14) . . . . ?
C013 C010 C01F C25 58.7(15) . . . . ?
C014 C00Z N02C C02H 1(2) . . . . ?
C014 C31 C45 C02H 0(3) . . . . ?
C015 C00W C01J C33 -57.0(15) . . . . ?
C015 C00W C02G S00F -177.1(8) . . . . ?
C015 C00W C02G C01L 61.2(13) . . . . ?
C015 C01I C01X C01L -62.4(14) . . . . ?
C015 C01I C23 C33 58.2(16) . . . . ?
C017 C01M C36 C22 -58.3(17) . . . . ?
C017 C01M C36 C0AA 59.7(18) . . . . ?
C017 C01O C023 C17 59.6(15) . . . . ?
C017 C01O C023 C0AA -61.4(15) . . . . ?
C018 P00I C00T C00Q 87.9(10) . . . . ?
C018 P00I C00T C00R -89.3(11) . . . . ?
C018 P00I C00Z C014 27.3(13) . . . . ?
C018 P00I C00Z N02C -155.0(11) . . . . ?
C018 C01C C01H C029 1(2) . . . . ?
C018 C02B C02M C029 1(2) . . . . ?
C019 C01K C35 C02D -58.6(17) . . . . ?
C019 C01K C5 S00J -63.5(13) . . . . ?
C019 C01K C5 C028 57.5(15) . . . . ?
C019 C02E C29 C02D 58.7(17) . . . . ?
C019 C02E C34 C028 -59.9(16) . . . . ?
C01A C011 C026 C01S -59.1(12) . . . . ?
C01C C018 C02B C02M 2(2) . . . . ?
C01C C01H C029 C02M 2(2) . . . . ?
C01D C01Q C32 C48 56.4(16) . . . . ?
C01F C010 C013 C02I 58.9(15) . . . . ?
C01F C010 C013 C02L -61.1(14) . . . . ?
C01F C01U C027 C02I -60.6(15) . . . . ?
C01F C01U C027 C5AA 59.6(15) . . . . ?
C01G C00S C00U C01S 59.5(14) . . . . ?
C01G C00S C00V S00E 65.3(11) . . . . ?
C01G C00S C00V C011 -56.9(13) . . . . ?
C01H C029 C02M C02B -3(2) . . . . ?
C01I C23 C33 C01J -59.1(17) . . . . ?
C01I C23 C33 C022 64.4(15) . . . . ?
C01J C00W C015 C01I 56.9(16) . . . . ?
C01J C00W C02G S00F 66.1(12) . . . . ?
C01J C00W C02G C01L -55.6(14) . . . . ?
C01K C019 C02E C29 -60.4(16) . . . . ?
C01K C019 C02E C34 58.5(17) . . . . ?
C01L C022 C33 C01J 61.7(15) . . . . ?
C01L C022 C33 C23 -62.6(14) . . . . ?
C01M C017 C01O S00H -176.0(10) . . . . ?
C01M C017 C01O C023 60.9(15) . . . . ?
C01M C017 C38 C28 -60.4(17) . . . . ?
C01N C00Y C01R C02A -59.0(15) . . . . ?
C01N C00Y C26 C48 60.5(16) . . . . ?
C01N C01Q C32 C48 -61.9(16) . . . . ?
C01O C017 C01M C36 -60.7(17) . . . . ?
C01O C017 C38 C28 59.5(18) . . . . ?
C01O C023 C17 C28 -61.0(16) . . . . ?
C01O C023 C0AA C36 61.7(16) . . . . ?
C01Q C01D C02A C01R -58.4(16) . . . . ?
C01Q C01D C02A C020 59.8(15) . . . . ?
C01R C00Y C01N S00G -63.9(12) . . . . ?
C01R C00Y C01N C01Q 57.5(14) . . . . ?
C01R C00Y C26 C48 -59.9(17) . . . . ?
C01S C021 C20 C01A 58.9(14) . . . . ?
C01S C021 C20 C01G -63.9(14) . . . . ?
C01T C00R C00T P00I 175.3(9) . . . . ?
C01T C00R C00T C00Q -1.8(18) . . . . ?
C01U C01F C25 C01W 57.7(16) . . . . ?
C01U C027 C02I C013 61.7(14) . . . . ?
C01U C027 C5AA C01W -54.8(16) . . . . ?
C01V C00Q C00T P00I -174.1(9) . . . . ?
C01V C00Q C00T C00R 3.1(19) . . . . ?
C01X C01I C23 C33 -62.7(15) . . . . ?
C01X C01L C022 C33 59.8(14) . . . . ?
C01X C01L C02G S00F 175.1(10) . . . . ?
C01X C01L C02G C00W -64.1(14) . . . . ?
C020 C48 C32 C01Q -58.0(17) . . . . ?
C021 C01S C026 C011 57.9(12) . . . . ?
C022 C01L C01X C01I -58.0(14) . . . . ?
C022 C01L C02G S00F -65.7(13) . . . . ?
C022 C01L C02G C00W 55.1(14) . . . . ?
C023 C17 C28 C22 -59.5(16) . . . . ?
C023 C17 C28 C38 61.2(17) . . . . ?
C023 C0AA C36 C01M -60.1(18) . . . . ?
C023 C0AA C36 C22 56.5(18) . . . . ?
C026 C011 C01A C20 59.3(13) . . . . ?
C026 C01S C021 C20 -56.5(13) . . . . ?
C02A C01D C01Q C01N 56.9(15) . . . . ?
C02A C01D C01Q C32 -60.6(15) . . . . ?
C02A C020 C48 C26 -59.6(17) . . . . ?
C02A C020 C48 C32 61.6(17) . . . . ?
C02B C018 C01C C01H -2(2) . . . . ?
N02C C00Z C014 C31 1(2) . . . . ?
N02C C02H C45 C31 2(2) . . . . ?
C02E C019 C01K C35 58.5(17) . . . . ?
C02E C019 C01K C5 -58.1(15) . . . . ?
C02G C00W C015 C01I -61.4(15) . . . . ?
C02G C00W C01J C33 57.4(14) . . . . ?
C02G C01L C01X C01I 61.8(15) . . . . ?
C02G C01L C022 C33 -58.3(14) . . . . ?
C02I C013 C02L C01W -62.8(14) . . . . ?
C02I C027 C5AA C01W 64.9(16) . . . . ?
C02L C013 C02I C027 60.7(14) . . . . ?
C02L C01W C5AA C027 -64.2(14) . . . . ?
C02L C01W C25 C01F 58.1(15) . . . . ?
C02Q C01Y N016 C40 0.0 . . . . ?
C01Y C02Q C1 C2AA 0.0 . . . . ?
C01Y N016 C40 P00L 172.4(8) . . . . ?
C01Y N016 C40 C2AA 0.0 . . . . ?
N016 C40 C2AA C1 0.0 . . . . ?
C40 P00L C02N C1AA -73.1(7) . . . . ?
C40 P00L C02N C49 106.4(7) . . . . ?
C40 P00L C63 C98 30.9(8) . . . . ?
C40 P00L C63 C01P -160.7(7) . . . . ?
C40 C2AA C1 C02Q 0.0 . . . . ?
C1 C02Q C01Y N016 0.0 . . . . ?
C23 C01I C01X C01L 61.2(14) . . . . ?
C26 C00Y C01N S00G 177.6(9) . . . . ?
C26 C00Y C01N C01Q -60.9(14) . . . . ?
C26 C00Y C01R C02A 59.1(15) . . . . ?
C26 C48 C32 C01Q 63.1(17) . . . . ?
C27 C028 C34 C02E -59.8(16) . . . . ?
C27 C028 C5 S00J -174.3(9) . . . . ?
C27 C028 C5 C01K 63.0(16) . . . . ?
C27 C02D C29 C02E 61.1(16) . . . . ?
C27 C02D C35 C01K -60.5(18) . . . . ?
C29 C02D C27 C028 -61.7(16) . . . . ?
C29 C02D C35 C01K 58.1(17) . . . . ?
C29 C02E C34 C028 59.2(16) . . . . ?
C34 C028 C27 C02D 61.3(17) . . . . ?
C34 C028 C5 S00J 64.6(13) . . . . ?
C34 C028 C5 C01K -58.0(16) . . . . ?
C34 C02E C29 C02D -59.7(18) . . . . ?
C35 C01K C5 S00J 177.6(10) . . . . ?
C35 C01K C5 C028 -61.4(16) . . . . ?
C35 C02D C27 C028 58.4(18) . . . . ?
C35 C02D C29 C02E -58.4(18) . . . . ?
C48 C020 C02A C01D -61.1(16) . . . . ?
C48 C020 C02A C01R 57.7(18) . . . . ?
C17 C023 C0AA C36 -58.3(17) . . . . ?
C17 C28 C38 C017 -60.1(18) . . . . ?
C5AA C01W C02L C013 64.5(14) . . . . ?
C5AA C01W C25 C01F -57.0(18) . . . . ?
C5AA C027 C02I C013 -59.6(13) . . . . ?
C22 C28 C38 C017 61.6(17) . . . . ?
C25 C01F C01U C027 -59.1(15) . . . . ?
C25 C01W C02L C013 -55.9(15) . . . . ?
C25 C01W C5AA C027 52.1(18) . . . . ?
C28 C22 C36 C01M 59.8(18) . . . . ?
C28 C22 C36 C0AA -58.5(18) . . . . ?
C0AA C023 C17 C28 58.2(16) . . . . ?
C36 C22 C28 C17 60.2(17) . . . . ?
C36 C22 C28 C38 -61.9(17) . . . . ?
C37 C30 C1AA C02N 0.0 . . . . ?
C30 C37 C57 C49 0.0 . . . . ?
C30 C1AA C02N P00L 179.5(8) . . . . ?
C30 C1AA C02N C49 0.0 . . . . ?
C1AA C02N C49 C57 0.0 . . . . ?
C02N P00L C40 N016 146.2(6) . . . . ?
C02N P00L C40 C2AA -41.7(7) . . . . ?
C02N P00L C63 C98 135.1(7) . . . . ?
C02N P00L C63 C01P -56.6(8) . . . . ?
C02N C49 C57 C37 0.0 . . . . ?
C57 C37 C30 C1AA 0.0 . . . . ?
C38 C017 C01M C36 60.6(17) . . . . ?
C38 C017 C01O S00H 63.9(15) . . . . ?
C38 C017 C01O C023 -59.2(16) . . . . ?
C80 C98 C63 P00L 168.5(9) . . . . ?
C80 C98 C63 C01P 0.0 . . . . ?
C98 C80 C87 C71 0.0 . . . . ?
C98 C63 C01P C71 0.0 . . . . ?
C63 P00L C40 N016 -104.0(7) . . . . ?
C63 P00L C40 C2AA 68.2(8) . . . . ?
C63 P00L C02N C1AA 172.9(7) . . . . ?
C63 P00L C02N C49 -7.7(9) . . . . ?
C63 C01P C71 C87 0.0 . . . . ?
C01P C71 C87 C80 0.0 . . . . ?
C87 C80 C98 C63 0.0 . . . . ?
C5 C01K C35 C02D 61.4(16) . . . . ?
C5 C028 C27 C02D -60.2(16) . . . . ?
C5 C028 C34 C02E 61.1(15) . . . . ?

_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 -0.528 0.250 -0.278 3164.2 653.9 ?
2 -0.334 0.750 -0.584 3164.2 653.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '60.0 mm'
_STOE_detector_pixelsize_x       '0.172 mm'
_STOE_detector_pixelsize_y       '0.172 mm'
_STOE_detector_size_x            '8.4 cm'
_STOE_detector_size_y            '10.6 cm'
_STOE_evaluation_integration_A   6.0
_STOE_evaluation_integration_B   0.2
_STOE_evaluation_integration_EMS 0.020
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max 4
_STOE_evaluation_LANA_BOS_l_odd_max 1
_STOE_evaluation_LANA_completeness 95.5
_STOE_evaluation_LANA_DXS_max_order 3
_STOE_evaluation_LANA_DYS_max_order 3
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 139.8
_STOE_evaluation_LANA_max_2theta_desired 139.8
_STOE_evaluation_LANA_mean_redundancy 2.8
_STOE_evaluation_LANA_number_refls_after_OR 58044
_STOE_evaluation_LANA_number_refls_outliers 3853
_STOE_evaluation_LANA_number_refls_total 61897
_STOE_evaluation_LANA_number_refls_unique 20395
_STOE_evaluation_LANA_number_refls_written 58044
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group 2/m
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta          16.4   31.0   45.6   60.2   74.8   89.4  104.0  118.6  133.2
#----------------------------------------------------------------------------
<Resolution>    4.58   2.76   1.97   1.53   1.25   1.10   0.98   0.90   0.85
N(total)         477   1941   3708   4895  12443  12096  11598   9896   4843
<Redundancy>     2.2    2.5    2.4    2.2    4.0    3.3    3.0    2.6    1.9
Complet. [%%]    91.4   97.5   97.7   96.6   98.7   99.4   99.2   98.1   79.1
<I/sigma>       26.3   26.3   17.3    8.8    6.1    4.0    3.2    2.9    2.6
R(int)         0.016  0.016  0.020  0.035  0.047  0.063  0.078  0.090  0.098
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     1
_STOE_measurement_max_exposure_per_frame '3.0 s'
_STOE_measurement_mean_exposure_per_frame '2.5 s'
_STOE_measurement_min_exposure_per_frame '1.5 s'
_STOE_measurement_total_exposure_time '50 min'
_STOE_measurement_total_frame_number 1191
_STOE_measurement_total_run_number 29
_STOE_measurement_tube_power     '30.0 W'
####################################################################### 
# 
# 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_221130_dimepyradinebph3_2_autored
_database_code_depnum_ccdc_archive 'CCDC 2379694'
loop_
_audit_author_name
_audit_author_address
'Sotaro Kusumoto'
;Kanagawa University
Japan
;
_audit_update_record             
;
2024-11-05 deposited with the CCDC.	2024-12-09 downloaded from the CCDC.
;
_audit_creation_date             2024-10-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H23 B N2'
_chemical_formula_sum            'C24 H23 B N2'
_chemical_formula_weight         350.25
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.9199(7)
_cell_length_b                   15.2320(14)
_cell_length_c                   16.2310(15)
_cell_angle_alpha                90
_cell_angle_beta                 91.019(8)
_cell_angle_gamma                90
_cell_volume                     1957.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3596
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.1060
_cell_measurement_theta_min      2.5380
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.820
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9193
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.820
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.650
_diffrn_reflns_theta_min         1.834
_diffrn_ambient_temperature      293.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.820
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -100.00  80.00   0.50    5.00    --  -10.00  45.00   0.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2722
_reflns_number_total             4134
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4134
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0623
_refine_ls_restrained_S_all      1.045
_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)+(0.0828P)²+0.2093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1529
_refine_ls_wR_factor_ref         0.1758
_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:
 C4(H4), C1(H1), C18(H18), C8(H8), C24(H24), C12(H12), C20(H20), C17(H17),
 C14(H14), C9(H9), C11(H11), C21(H21), C10(H10), C15(H15), C16(H16), C23(H23),
 C22(H22)
2.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C6(H6A,H6B,H6C)
;
_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
N1 N 0.63124(18) 0.38854(9) 0.29779(9) 0.0390(4) Uani 1 1 d . . . . .
N2 N 0.81797(19) 0.49116(10) 0.40683(9) 0.0422(4) Uani 1 1 d . . . . .
C2 C 0.6556(2) 0.50936(12) 0.38994(10) 0.0388(4) Uani 1 1 d . . . . .
C4 C 0.7930(2) 0.37117(12) 0.31466(11) 0.0417(4) Uani 1 1 d . . . . .
H4 H 0.844315 0.323759 0.289077 0.050 Uiso 1 1 calc R U . . .
C7 C 0.3911(2) 0.39007(12) 0.18486(11) 0.0412(4) Uani 1 1 d . . . . .
C1 C 0.5631(2) 0.45818(11) 0.33542(11) 0.0410(4) Uani 1 1 d . . . . .
H1 H 0.450726 0.472320 0.324466 0.049 Uiso 1 1 calc R U . . .
C19 C 0.6378(2) 0.26360(12) 0.18480(11) 0.0425(5) Uani 1 1 d . . . . .
C5 C 0.8866(2) 0.42214(12) 0.36945(11) 0.0408(4) Uani 1 1 d . . . . .
C13 C 0.4077(2) 0.26221(12) 0.30389(11) 0.0421(5) Uani 1 1 d . . . . .
C18 C 0.4278(2) 0.26291(13) 0.38947(12) 0.0474(5) Uani 1 1 d . . . . .
H18 H 0.505450 0.301694 0.412969 0.057 Uiso 1 1 calc R U . . .
C8 C 0.4613(3) 0.46290(13) 0.14579(13) 0.0525(5) Uani 1 1 d . . . . .
H8 H 0.576898 0.472515 0.151539 0.063 Uiso 1 1 calc R U . . .
C24 C 0.6912(3) 0.28639(14) 0.10618(12) 0.0537(5) Uani 1 1 d . . . . .
H24 H 0.647309 0.336687 0.081354 0.064 Uiso 1 1 calc R U . . .
C3 C 0.5795(3) 0.58604(13) 0.43292(12) 0.0545(5) Uani 1 1 d . . . . .
H3A H 0.603459 0.581963 0.490976 0.082 Uiso 1 1 calc R U . . .
H3B H 0.459427 0.586041 0.423572 0.082 Uiso 1 1 calc R U . . .
H3C H 0.626519 0.639420 0.411837 0.082 Uiso 1 1 calc R U . . .
C12 C 0.2176(2) 0.38009(14) 0.17300(12) 0.0515(5) Uani 1 1 d . . . . .
H12 H 0.164085 0.332599 0.197340 0.062 Uiso 1 1 calc R U . . .
C20 C 0.7070(3) 0.18655(14) 0.21741(13) 0.0547(5) Uani 1 1 d . . . . .
H20 H 0.672942 0.167850 0.269071 0.066 Uiso 1 1 calc R U . . .
C17 C 0.3376(3) 0.20865(15) 0.44108(13) 0.0591(6) Uani 1 1 d . . . . .
H17 H 0.354734 0.211816 0.497836 0.071 Uiso 1 1 calc R U . . .
C14 C 0.2920(3) 0.20001(14) 0.27373(13) 0.0567(6) Uani 1 1 d . . . . .
H14 H 0.275556 0.194993 0.217048 0.068 Uiso 1 1 calc R U . . .
C6 C 1.0670(2) 0.40070(15) 0.38901(13) 0.0581(6) Uani 1 1 d . . . . .
H6A H 1.136191 0.418318 0.343934 0.087 Uiso 1 1 calc R U . . .
H6B H 1.078431 0.338621 0.397662 0.087 Uiso 1 1 calc R U . . .
H6C H 1.102387 0.431398 0.438013 0.087 Uiso 1 1 calc R U . . .
C9 C 0.3661(3) 0.52150(14) 0.09878(14) 0.0620(6) Uani 1 1 d . . . . .
H9 H 0.418110 0.569138 0.073895 0.074 Uiso 1 1 calc R U . . .
C11 C 0.1218(3) 0.43846(17) 0.12617(14) 0.0671(7) Uani 1 1 d . . . . .
H11 H 0.006070 0.429600 0.119842 0.081 Uiso 1 1 calc R U . . .
C21 C 0.8245(3) 0.13689(16) 0.17568(16) 0.0682(7) Uani 1 1 d . . . . .
H21 H 0.869191 0.086413 0.199805 0.082 Uiso 1 1 calc R U . . .
C10 C 0.1963(3) 0.50918(17) 0.08910(14) 0.0680(7) Uani 1 1 d . . . . .
H10 H 0.131745 0.548248 0.057749 0.082 Uiso 1 1 calc R U . . .
C15 C 0.2013(3) 0.14578(16) 0.32498(16) 0.0705(7) Uani 1 1 d . . . . .
H15 H 0.124698 0.105800 0.302436 0.085 Uiso 1 1 calc R U . . .
B1 B 0.5092(3) 0.32321(15) 0.23904(12) 0.0404(5) Uani 1 1 d . . . . .
C16 C 0.2235(3) 0.15056(16) 0.40862(16) 0.0688(7) Uani 1 1 d . . . . .
H16 H 0.161411 0.114521 0.443035 0.083 Uiso 1 1 calc R U . . .
C23 C 0.8076(3) 0.23632(17) 0.06388(15) 0.0712(7) Uani 1 1 d . . . . .
H23 H 0.840120 0.253349 0.011464 0.085 Uiso 1 1 calc R U . . .
C22 C 0.8750(3) 0.16213(18) 0.09870(17) 0.0753(7) Uani 1 1 d . . . . .
H22 H 0.954180 0.129118 0.070557 0.090 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
N1 C4 1.332(2) . ?
N1 C1 1.342(2) . ?
N1 B1 1.674(2) . ?
N2 C2 1.339(2) . ?
N2 C5 1.334(2) . ?
C2 C1 1.380(2) . ?
C2 C3 1.493(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(2) . ?
C7 C8 1.398(3) . ?
C7 C12 1.393(3) . ?
C7 B1 1.629(3) . ?
C1 H1 0.9300 . ?
C19 C24 1.395(3) . ?
C19 C20 1.395(3) . ?
C19 B1 1.634(3) . ?
C5 C6 1.495(3) . ?
C13 C18 1.395(3) . ?
C13 C14 1.400(3) . ?
C13 B1 1.627(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.384(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.388(3) . ?
C24 H24 0.9300 . ?
C24 C23 1.388(3) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C11 1.387(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.385(3) . ?
C17 H17 0.9300 . ?
C17 C16 1.364(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.383(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C9 H9 0.9300 . ?
C9 C10 1.365(3) . ?
C11 H11 0.9300 . ?
C11 C10 1.372(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.374(4) . ?
C10 H10 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.368(3) . ?
C16 H16 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.368(3) . ?
C22 H22 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 N1 C1 117.16(15) . . ?
C4 N1 B1 122.87(14) . . ?
C1 N1 B1 119.77(14) . . ?
C5 N2 C2 117.86(15) . . ?
N2 C2 C1 120.75(16) . . ?
N2 C2 C3 117.44(16) . . ?
C1 C2 C3 121.81(17) . . ?
N1 C4 H4 119.3 . . ?
N1 C4 C5 121.48(16) . . ?
C5 C4 H4 119.3 . . ?
C8 C7 B1 120.79(16) . . ?
C12 C7 C8 115.04(17) . . ?
C12 C7 B1 124.17(17) . . ?
N1 C1 C2 121.69(16) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C24 C19 C20 115.66(18) . . ?
C24 C19 B1 123.80(18) . . ?
C20 C19 B1 120.49(17) . . ?
N2 C5 C4 121.06(16) . . ?
N2 C5 C6 118.10(16) . . ?
C4 C5 C6 120.83(17) . . ?
C18 C13 C14 114.53(18) . . ?
C18 C13 B1 126.23(17) . . ?
C14 C13 B1 119.20(16) . . ?
C13 C18 H18 118.4 . . ?
C17 C18 C13 123.18(19) . . ?
C17 C18 H18 118.4 . . ?
C7 C8 H8 118.5 . . ?
C9 C8 C7 122.9(2) . . ?
C9 C8 H8 118.5 . . ?
C19 C24 H24 119.0 . . ?
C23 C24 C19 122.0(2) . . ?
C23 C24 H24 119.0 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C7 C12 H12 118.8 . . ?
C11 C12 C7 122.3(2) . . ?
C11 C12 H12 118.8 . . ?
C19 C20 H20 118.8 . . ?
C21 C20 C19 122.4(2) . . ?
C21 C20 H20 118.8 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 119.9(2) . . ?
C16 C17 H17 120.0 . . ?
C13 C14 H14 118.7 . . ?
C15 C14 C13 122.5(2) . . ?
C15 C14 H14 118.7 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(2) . . ?
C10 C9 H9 120.0 . . ?
C12 C11 H11 119.7 . . ?
C10 C11 C12 120.5(2) . . ?
C10 C11 H11 119.7 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.1(2) . . ?
C22 C21 H21 120.0 . . ?
C9 C10 C11 119.2(2) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(2) . . ?
C16 C15 H15 119.8 . . ?
C7 B1 N1 104.82(15) . . ?
C7 B1 C19 114.45(15) . . ?
C19 B1 N1 106.15(13) . . ?
C13 B1 N1 104.94(13) . . ?
C13 B1 C7 114.89(15) . . ?
C13 B1 C19 110.55(16) . . ?
C17 C16 C15 119.4(2) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C24 C23 H23 119.8 . . ?
C22 C23 C24 120.5(2) . . ?
C22 C23 H23 119.8 . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.3(2) . . ?
C23 C22 H22 120.3 . . ?

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
N1 C4 C5 N2 -0.6(3) . . . . ?
N1 C4 C5 C6 178.75(18) . . . . ?
N2 C2 C1 N1 0.3(3) . . . . ?
C2 N2 C5 C4 0.3(3) . . . . ?
C2 N2 C5 C6 -179.11(17) . . . . ?
C4 N1 C1 C2 -0.6(3) . . . . ?
C4 N1 B1 C7 -141.65(16) . . . . ?
C4 N1 B1 C19 -20.2(2) . . . . ?
C4 N1 B1 C13 96.94(19) . . . . ?
C7 C8 C9 C10 0.0(3) . . . . ?
C7 C12 C11 C10 0.2(3) . . . . ?
C1 N1 C4 C5 0.8(3) . . . . ?
C1 N1 B1 C7 43.7(2) . . . . ?
C1 N1 B1 C19 165.16(15) . . . . ?
C1 N1 B1 C13 -77.73(19) . . . . ?
C19 C24 C23 C22 -0.2(4) . . . . ?
C19 C20 C21 C22 -1.1(3) . . . . ?
C5 N2 C2 C1 -0.1(3) . . . . ?
C5 N2 C2 C3 179.24(16) . . . . ?
C13 C18 C17 C16 0.5(3) . . . . ?
C13 C14 C15 C16 -0.7(4) . . . . ?
C18 C13 C14 C15 2.0(3) . . . . ?
C18 C13 B1 N1 -2.9(2) . . . . ?
C18 C13 B1 C7 -117.49(19) . . . . ?
C18 C13 B1 C19 111.1(2) . . . . ?
C18 C17 C16 C15 0.9(4) . . . . ?
C8 C7 C12 C11 -0.3(3) . . . . ?
C8 C7 B1 N1 46.2(2) . . . . ?
C8 C7 B1 C19 -69.6(2) . . . . ?
C8 C7 B1 C13 160.86(16) . . . . ?
C8 C9 C10 C11 -0.1(3) . . . . ?
C24 C19 C20 C21 1.7(3) . . . . ?
C24 C19 B1 N1 -92.7(2) . . . . ?
C24 C19 B1 C7 22.4(2) . . . . ?
C24 C19 B1 C13 154.04(17) . . . . ?
C24 C23 C22 C21 0.9(4) . . . . ?
C3 C2 C1 N1 -179.01(17) . . . . ?
C12 C7 C8 C9 0.2(3) . . . . ?
C12 C7 B1 N1 -134.29(18) . . . . ?
C12 C7 B1 C19 109.8(2) . . . . ?
C12 C7 B1 C13 -19.7(2) . . . . ?
C12 C11 C10 C9 0.0(3) . . . . ?
C20 C19 C24 C23 -1.0(3) . . . . ?
C20 C19 B1 N1 84.7(2) . . . . ?
C20 C19 B1 C7 -160.17(17) . . . . ?
C20 C19 B1 C13 -28.5(2) . . . . ?
C20 C21 C22 C23 -0.3(4) . . . . ?
C14 C13 C18 C17 -1.8(3) . . . . ?
C14 C13 B1 N1 179.40(16) . . . . ?
C14 C13 B1 C7 64.8(2) . . . . ?
C14 C13 B1 C19 -66.6(2) . . . . ?
C14 C15 C16 C17 -0.8(4) . . . . ?
B1 N1 C4 C5 -174.05(16) . . . . ?
B1 N1 C1 C2 174.35(16) . . . . ?
B1 C7 C8 C9 179.77(18) . . . . ?
B1 C7 C12 C11 -179.81(19) . . . . ?
B1 C19 C24 C23 176.48(19) . . . . ?
B1 C19 C20 C21 -175.93(18) . . . . ?
B1 C13 C18 C17 -179.61(18) . . . . ?
B1 C13 C14 C15 179.91(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
####################################################################### 
# 
# 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_221003_bph42mpyra2_autored
_database_code_depnum_ccdc_archive 'CCDC 2379690'
loop_
_audit_author_name
_audit_author_address
'Sotaro Kusumoto'
;Kanagawa University
Japan
;
_audit_update_record             
;
2024-08-26 deposited with the CCDC.	2024-12-09 downloaded from the CCDC.
;
_audit_creation_date             2023-06-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H21 B N2'
_chemical_formula_sum            'C23 H21 B N2'
_chemical_formula_weight         336.23
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.5903(3)
_cell_length_b                   15.2696(6)
_cell_length_c                   16.0589(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.043(4)
_cell_angle_gamma                90
_cell_volume                     1860.06(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4793
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.2290
_cell_measurement_theta_min      1.8660
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_av_unetI/netI     0.0713
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.844
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13948
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.618
_diffrn_reflns_theta_min         1.841
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -100.00  80.00   0.50    3.00    --  -10.00  45.00  90.00  360
  2  ω    -71.00  50.00   0.50    3.00    --  -10.00  45.00   0.00  242
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2312
_reflns_number_total             4028
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4028
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1317
_refine_ls_R_factor_gt           0.0763
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1391P)²+0.0461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1967
_refine_ls_wR_factor_ref         0.2617
_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:
 C18(H18), C22(H22), C21(H21), C2(H2), C6(H6), C3(H3), C8(H8), C23(H23),
 C12(H12), C14(H14), C17(H17), C5(H5), C16(H16), C4(H4), C15(H15), C9(H9),
 C10(H10), C11(H11)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_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
N1 N 0.6611(2) 0.62972(12) 0.79501(13) 0.0422(5) Uani 1 1 d . . . . .
N2 N 0.9078(3) 0.54311(14) 0.89654(15) 0.0530(6) Uani 1 1 d . . . . .
C13 C 0.3849(3) 0.73336(15) 0.80427(16) 0.0433(6) Uani 1 1 d . . . . .
C1 C 0.6112(3) 0.75106(15) 0.68062(16) 0.0430(6) Uani 1 1 d . . . . .
C7 C 0.4035(3) 0.60597(15) 0.68409(15) 0.0446(6) Uani 1 1 d . . . . .
C20 C 0.7416(4) 0.51440(15) 0.88982(16) 0.0462(6) Uani 1 1 d . . . . .
C18 C 0.3981(3) 0.72623(16) 0.89067(17) 0.0488(7) Uani 1 1 d . . . . .
H18 H 0.480968 0.687896 0.914279 0.059 Uiso 1 1 calc R U . . .
C22 C 0.8275(3) 0.65787(17) 0.80314(17) 0.0495(7) Uani 1 1 d . . . . .
H22 H 0.862120 0.707528 0.774443 0.059 Uiso 1 1 calc R U . . .
C21 C 0.6190(3) 0.55804(15) 0.83806(16) 0.0466(7) Uani 1 1 d . . . . .
H21 H 0.504297 0.536682 0.833301 0.056 Uiso 1 1 calc R U . . .
C2 C 0.6607(3) 0.83366(16) 0.71010(18) 0.0518(7) Uani 1 1 d . . . . .
H2 H 0.623396 0.851084 0.762083 0.062 Uiso 1 1 calc R U . . .
C6 C 0.6666(4) 0.73045(18) 0.60129(18) 0.0548(7) Uani 1 1 d . . . . .
H6 H 0.634164 0.676885 0.577839 0.066 Uiso 1 1 calc R U . . .
C3 C 0.7620(4) 0.89044(18) 0.6660(2) 0.0575(8) Uani 1 1 d . . . . .
H3 H 0.792953 0.944548 0.688730 0.069 Uiso 1 1 calc R U . . .
C8 C 0.4947(4) 0.53634(17) 0.64820(18) 0.0560(8) Uani 1 1 d . . . . .
H8 H 0.615739 0.531978 0.658634 0.067 Uiso 1 1 calc R U . . .
C23 C 0.9479(3) 0.61394(17) 0.85361(17) 0.0556(7) Uani 1 1 d . . . . .
H23 H 1.062862 0.634944 0.857810 0.067 Uiso 1 1 calc R U . . .
C12 C 0.2229(4) 0.60784(19) 0.66644(17) 0.0569(7) Uani 1 1 d . . . . .
H12 H 0.155777 0.652431 0.688745 0.068 Uiso 1 1 calc R U . . .
C14 C 0.2578(4) 0.79253(17) 0.77354(19) 0.0565(8) Uani 1 1 d . . . . .
H14 H 0.244554 0.800345 0.716229 0.068 Uiso 1 1 calc R U . . .
C19 C 0.6926(4) 0.43630(17) 0.9388(2) 0.0639(8) Uani 1 1 d . . . . .
H19A H 0.771751 0.389068 0.927440 0.096 Uiso 1 1 calc R U . . .
H19B H 0.574179 0.419183 0.923470 0.096 Uiso 1 1 calc R U . . .
H19C H 0.700321 0.450092 0.997120 0.096 Uiso 1 1 calc R U . . .
C17 C 0.2924(4) 0.77414(19) 0.9432(2) 0.0618(8) Uani 1 1 d . . . . .
H17 H 0.306357 0.767881 1.000695 0.074 Uiso 1 1 calc R U . . .
C5 C 0.7686(4) 0.7873(2) 0.55627(19) 0.0666(9) Uani 1 1 d . . . . .
H5 H 0.804354 0.771019 0.503685 0.080 Uiso 1 1 calc R U . . .
C16 C 0.1682(4) 0.8303(2) 0.9104(2) 0.0685(9) Uani 1 1 d . . . . .
H16 H 0.095917 0.861808 0.945147 0.082 Uiso 1 1 calc R U . . .
C4 C 0.8180(4) 0.8677(2) 0.5882(2) 0.0636(9) Uani 1 1 d . . . . .
H4 H 0.887290 0.905642 0.558130 0.076 Uiso 1 1 calc R U . . .
C15 C 0.1514(4) 0.83975(19) 0.8250(2) 0.0671(9) Uani 1 1 d . . . . .
H15 H 0.067916 0.878150 0.802044 0.081 Uiso 1 1 calc R U . . .
C9 C 0.4125(5) 0.47403(19) 0.59806(19) 0.0682(9) Uani 1 1 d . . . . .
H9 H 0.477794 0.429060 0.575196 0.082 Uiso 1 1 calc R U . . .
B1 B 0.5049(4) 0.68201(17) 0.73820(19) 0.0428(7) Uani 1 1 d . . . . .
C10 C 0.2354(5) 0.4788(2) 0.5823(2) 0.0764(10) Uani 1 1 d . . . . .
H10 H 0.179474 0.437141 0.548349 0.092 Uiso 1 1 calc R U . . .
C11 C 0.1397(5) 0.5446(2) 0.6161(2) 0.0735(10) Uani 1 1 d . . . . .
H11 H 0.018536 0.547338 0.605657 0.088 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
N1 C22 1.336(3) . ?
N1 C21 1.339(3) . ?
N1 B1 1.673(3) . ?
N2 C20 1.336(3) . ?
N2 C23 1.324(3) . ?
C13 C18 1.392(4) . ?
C13 C14 1.399(3) . ?
C13 B1 1.625(4) . ?
C1 C2 1.394(3) . ?
C1 C6 1.392(4) . ?
C1 B1 1.634(4) . ?
C7 C8 1.404(4) . ?
C7 C12 1.390(4) . ?
C7 B1 1.627(4) . ?
C20 C21 1.395(3) . ?
C20 C19 1.483(4) . ?
C18 H18 0.9300 . ?
C18 C17 1.393(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.374(3) . ?
C21 H21 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.372(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.384(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.381(4) . ?
C23 H23 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.396(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.379(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C16 1.367(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.377(4) . ?
C16 H16 0.9300 . ?
C16 C15 1.380(5) . ?
C4 H4 0.9300 . ?
C15 H15 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.361(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.364(5) . ?
C11 H11 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C22 N1 C21 117.0(2) . . ?
C22 N1 B1 123.28(19) . . ?
C21 N1 B1 119.61(19) . . ?
C23 N2 C20 117.4(2) . . ?
C18 C13 C14 115.3(2) . . ?
C18 C13 B1 126.2(2) . . ?
C14 C13 B1 118.5(2) . . ?
C2 C1 B1 121.6(2) . . ?
C6 C1 C2 115.4(2) . . ?
C6 C1 B1 122.9(2) . . ?
C8 C7 B1 121.9(2) . . ?
C12 C7 C8 115.4(2) . . ?
C12 C7 B1 122.6(2) . . ?
N2 C20 C21 119.9(2) . . ?
N2 C20 C19 118.4(2) . . ?
C21 C20 C19 121.7(2) . . ?
C13 C18 H18 118.6 . . ?
C13 C18 C17 122.7(2) . . ?
C17 C18 H18 118.6 . . ?
N1 C22 H22 119.8 . . ?
N1 C22 C23 120.4(2) . . ?
C23 C22 H22 119.8 . . ?
N1 C21 C20 122.1(2) . . ?
N1 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
C1 C2 H2 118.5 . . ?
C3 C2 C1 123.1(3) . . ?
C3 C2 H2 118.5 . . ?
C1 C6 H6 119.0 . . ?
C5 C6 C1 122.0(3) . . ?
C5 C6 H6 119.0 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.3(3) . . ?
C4 C3 H3 119.8 . . ?
C7 C8 H8 118.6 . . ?
C9 C8 C7 122.8(3) . . ?
C9 C8 H8 118.6 . . ?
N2 C23 C22 123.1(2) . . ?
N2 C23 H23 118.5 . . ?
C22 C23 H23 118.5 . . ?
C7 C12 H12 119.1 . . ?
C7 C12 C11 121.8(3) . . ?
C11 C12 H12 119.1 . . ?
C13 C14 H14 118.7 . . ?
C15 C14 C13 122.5(3) . . ?
C15 C14 H14 118.7 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.0(3) . . ?
C16 C17 H17 120.0 . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 120.9(3) . . ?
C4 C5 H5 119.5 . . ?
C17 C16 H16 120.4 . . ?
C17 C16 C15 119.1(3) . . ?
C15 C16 H16 120.4 . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.3(3) . . ?
C5 C4 H4 120.8 . . ?
C14 C15 C16 120.4(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(3) . . ?
C10 C9 H9 120.2 . . ?
C13 B1 N1 106.09(19) . . ?
C13 B1 C1 111.0(2) . . ?
C13 B1 C7 115.3(2) . . ?
C1 B1 N1 105.20(18) . . ?
C7 B1 N1 105.26(18) . . ?
C7 B1 C1 113.1(2) . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.1(3) . . ?
C11 C10 H10 120.0 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.3(3) . . ?
C10 C11 H11 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C22 C23 N2 -0.3(4) . . . . ?
N2 C20 C21 N1 -1.1(4) . . . . ?
C13 C18 C17 C16 0.7(4) . . . . ?
C13 C14 C15 C16 0.5(5) . . . . ?
C1 C2 C3 C4 0.9(4) . . . . ?
C1 C6 C5 C4 -0.7(4) . . . . ?
C7 C8 C9 C10 -0.4(4) . . . . ?
C7 C12 C11 C10 -0.4(5) . . . . ?
C20 N2 C23 C22 -0.3(4) . . . . ?
C18 C13 C14 C15 -0.8(4) . . . . ?
C18 C13 B1 N1 -6.9(3) . . . . ?
C18 C13 B1 C1 -120.6(2) . . . . ?
C18 C13 B1 C7 109.2(3) . . . . ?
C18 C17 C16 C15 -1.0(5) . . . . ?
C22 N1 C21 C20 0.5(4) . . . . ?
C22 N1 B1 C13 -102.9(3) . . . . ?
C22 N1 B1 C1 14.8(3) . . . . ?
C22 N1 B1 C7 134.4(2) . . . . ?
C21 N1 C22 C23 0.2(4) . . . . ?
C21 N1 B1 C13 74.1(2) . . . . ?
C21 N1 B1 C1 -168.3(2) . . . . ?
C21 N1 B1 C7 -48.6(3) . . . . ?
C2 C1 C6 C5 2.0(4) . . . . ?
C2 C1 B1 N1 -85.2(3) . . . . ?
C2 C1 B1 C13 29.1(3) . . . . ?
C2 C1 B1 C7 160.4(2) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C6 C1 C2 C3 -2.1(4) . . . . ?
C6 C1 B1 N1 91.2(3) . . . . ?
C6 C1 B1 C13 -154.5(2) . . . . ?
C6 C1 B1 C7 -23.1(3) . . . . ?
C6 C5 C4 C3 -0.5(5) . . . . ?
C8 C7 C12 C11 -0.2(4) . . . . ?
C8 C7 B1 N1 -40.0(3) . . . . ?
C8 C7 B1 C13 -156.6(2) . . . . ?
C8 C7 B1 C1 74.3(3) . . . . ?
C8 C9 C10 C11 -0.3(5) . . . . ?
C23 N2 C20 C21 1.0(4) . . . . ?
C23 N2 C20 C19 -178.7(2) . . . . ?
C12 C7 C8 C9 0.6(4) . . . . ?
C12 C7 B1 N1 143.5(2) . . . . ?
C12 C7 B1 C13 27.0(3) . . . . ?
C12 C7 B1 C1 -102.2(3) . . . . ?
C14 C13 C18 C17 0.2(4) . . . . ?
C14 C13 B1 N1 171.4(2) . . . . ?
C14 C13 B1 C1 57.7(3) . . . . ?
C14 C13 B1 C7 -72.5(3) . . . . ?
C19 C20 C21 N1 178.5(2) . . . . ?
C17 C16 C15 C14 0.5(5) . . . . ?
C9 C10 C11 C12 0.6(5) . . . . ?
B1 N1 C22 C23 177.2(2) . . . . ?
B1 N1 C21 C20 -176.7(2) . . . . ?
B1 C13 C18 C17 178.5(2) . . . . ?
B1 C13 C14 C15 -179.2(3) . . . . ?
B1 C1 C2 C3 174.7(2) . . . . ?
B1 C1 C6 C5 -174.7(2) . . . . ?
B1 C7 C8 C9 -176.1(3) . . . . ?
B1 C7 C12 C11 176.4(3) . . . . ?

_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
- Detector area scaling
;
####################################################################### 
# 
# 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_221121_bph33methylpridine_autored
_database_code_depnum_ccdc_archive 'CCDC 2379691'
loop_
_audit_author_name
_audit_author_address
'Sotaro Kusumoto'
;Kanagawa University
Japan
;
_audit_update_record             
;
2024-11-05 deposited with the CCDC.	2024-12-09 downloaded from the CCDC.
;
_audit_creation_date             2024-10-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H22 B N'
_chemical_formula_sum            'C24 H22 B N'
_chemical_formula_weight         335.23
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.1472(13)
_cell_length_b                   21.758(2)
_cell_length_c                   9.8661(12)
_cell_angle_alpha                90
_cell_angle_beta                 106.220(14)
_cell_angle_gamma                90
_cell_volume                     1885.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2426
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.8570
_cell_measurement_theta_min      1.8720
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.987
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_unetI/netI     0.0882
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.828
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13750
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.828
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.713
_diffrn_reflns_theta_min         1.872
_diffrn_ambient_temperature      293.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.828
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -100.00  80.00   0.50    5.00    --  -10.00  45.00   0.00  360
  2  ω   -100.00 -10.00   0.50    5.00    --  -10.00  45.00  90.00  180
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1855
_reflns_number_total             4049
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.159
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4049
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1827
_refine_ls_R_factor_gt           0.0761
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0633P)²+0.4637P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1518
_refine_ls_wR_factor_ref         0.2067
_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:
 C5(H5), C14(H14), C18(H18), C1(H1), C17(H17), C20(H20), C15(H15), C3(H3),
 C9(H9), C2(H2), C24(H24), C16(H16), C7(H7), C22(H22), C11(H11), C21(H21),
 C23(H23), C12(H12), C10(H10)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
;
_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
N1 N 0.4045(3) 0.61314(10) 0.2948(2) 0.0466(6) Uani 1 1 d . . . . .
C13 C 0.6324(3) 0.62552(12) 0.5243(3) 0.0456(7) Uani 1 1 d . . . . .
C19 C 0.6714(3) 0.56645(12) 0.2948(3) 0.0480(8) Uani 1 1 d . . . . .
C8 C 0.6260(3) 0.68996(13) 0.2857(3) 0.0495(8) Uani 1 1 d . . . . .
C5 C 0.3039(4) 0.66013(14) 0.2614(3) 0.0517(8) Uani 1 1 d . . . . .
H5 H 0.341783 0.700007 0.267111 0.062 Uiso 1 1 calc R U . . .
C14 C 0.5319(4) 0.61222(12) 0.6035(3) 0.0530(8) Uani 1 1 d . . . . .
H14 H 0.431642 0.602535 0.555903 0.064 Uiso 1 1 calc R U . . .
C18 C 0.7819(4) 0.63888(13) 0.6054(3) 0.0561(8) Uani 1 1 d . . . . .
H18 H 0.855020 0.646729 0.558324 0.067 Uiso 1 1 calc R U . . .
C1 C 0.3475(4) 0.55570(13) 0.2888(3) 0.0559(8) Uani 1 1 d . . . . .
H1 H 0.414358 0.522686 0.312238 0.067 Uiso 1 1 calc R U . . .
C4 C 0.1477(4) 0.65195(15) 0.2192(3) 0.0553(8) Uani 1 1 d . . . . .
C17 C 0.8259(4) 0.64095(14) 0.7517(3) 0.0644(9) Uani 1 1 d . . . . .
H17 H 0.925353 0.651239 0.800498 0.077 Uiso 1 1 calc R U . . .
C20 C 0.7738(4) 0.52687(14) 0.3833(3) 0.0641(9) Uani 1 1 d . . . . .
H20 H 0.797269 0.533192 0.480206 0.077 Uiso 1 1 calc R U . . .
C15 C 0.5743(4) 0.61272(14) 0.7506(3) 0.0640(9) Uani 1 1 d . . . . .
H15 H 0.503262 0.602942 0.798699 0.077 Uiso 1 1 calc R U . . .
C3 C 0.0927(4) 0.59238(17) 0.2137(3) 0.0675(10) Uani 1 1 d . . . . .
H3 H -0.011510 0.584837 0.186252 0.081 Uiso 1 1 calc R U . . .
C9 C 0.6976(4) 0.73903(14) 0.3646(4) 0.0693(10) Uani 1 1 d . . . . .
H9 H 0.725225 0.735340 0.462430 0.083 Uiso 1 1 calc R U . . .
C2 C 0.1947(4) 0.54460(15) 0.2496(3) 0.0657(9) Uani 1 1 d . . . . .
H2 H 0.159176 0.504440 0.247107 0.079 Uiso 1 1 calc R U . . .
C24 C 0.6413(4) 0.55225(15) 0.1522(3) 0.0705(10) Uani 1 1 d . . . . .
H24 H 0.571390 0.576337 0.087267 0.085 Uiso 1 1 calc R U . . .
C16 C 0.7202(4) 0.62754(15) 0.8246(3) 0.0676(10) Uani 1 1 d . . . . .
H16 H 0.748156 0.628618 0.922744 0.081 Uiso 1 1 calc R U . . .
C7 C 0.5858(4) 0.70069(15) 0.1406(3) 0.0730(11) Uani 1 1 d . . . . .
H7 H 0.535182 0.669710 0.080784 0.088 Uiso 1 1 calc R U . . .
C22 C 0.8120(4) 0.46730(16) 0.1935(4) 0.0741(10) Uani 1 1 d . . . . .
H22 H 0.859686 0.435168 0.160343 0.089 Uiso 1 1 calc R U . . .
B1 B 0.5917(4) 0.62469(15) 0.3523(3) 0.0458(8) Uani 1 1 d . . . . .
C11 C 0.6916(4) 0.80098(16) 0.1657(5) 0.0784(11) Uani 1 1 d . . . . .
H11 H 0.715119 0.837285 0.126600 0.094 Uiso 1 1 calc R U . . .
C6 C 0.0422(4) 0.70635(16) 0.1772(4) 0.0813(12) Uani 1 1 d . . . . .
H6A H 0.098075 0.743638 0.206882 0.122 Uiso 1 1 calc R U . . .
H6B H -0.038508 0.703206 0.221638 0.122 Uiso 1 1 calc R U . . .
H6C H -0.000169 0.706789 0.076583 0.122 Uiso 1 1 calc R U . . .
C21 C 0.8429(4) 0.47840(15) 0.3341(4) 0.0793(11) Uani 1 1 d . . . . .
H21 H 0.910915 0.453232 0.397966 0.095 Uiso 1 1 calc R U . . .
C23 C 0.7103(5) 0.50399(16) 0.1019(4) 0.0766(11) Uani 1 1 d . . . . .
H23 H 0.686973 0.496690 0.005286 0.092 Uiso 1 1 calc R U . . .
C12 C 0.6171(5) 0.75479(18) 0.0807(4) 0.0831(12) Uani 1 1 d . . . . .
H12 H 0.587578 0.759634 -0.016814 0.100 Uiso 1 1 calc R U . . .
C10 C 0.7312(5) 0.79346(16) 0.3078(4) 0.0845(12) Uani 1 1 d . . . . .
H10 H 0.780839 0.824889 0.366788 0.101 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
N1 C5 1.353(4) . ?
N1 C1 1.349(3) . ?
N1 B1 1.666(4) . ?
C13 C14 1.393(4) . ?
C13 C18 1.409(4) . ?
C13 B1 1.633(4) . ?
C19 C20 1.387(4) . ?
C19 C24 1.391(4) . ?
C19 B1 1.640(4) . ?
C8 C9 1.375(4) . ?
C8 C7 1.394(4) . ?
C8 B1 1.631(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.383(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.394(4) . ?
C18 H18 0.9300 . ?
C18 C17 1.387(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.363(4) . ?
C4 C3 1.386(4) . ?
C4 C6 1.510(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.388(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.385(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.368(5) . ?
C3 H3 0.9300 . ?
C3 C2 1.375(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.381(4) . ?
C2 H2 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.386(4) . ?
C16 H16 0.9300 . ?
C7 H7 0.9300 . ?
C7 C12 1.382(4) . ?
C22 H22 0.9300 . ?
C22 C21 1.359(5) . ?
C22 C23 1.360(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.363(5) . ?
C11 C10 1.356(5) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C21 H21 0.9300 . ?
C23 H23 0.9300 . ?
C12 H12 0.9300 . ?
C10 H10 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 N1 B1 122.2(2) . . ?
C1 N1 C5 117.4(3) . . ?
C1 N1 B1 120.2(2) . . ?
C14 C13 C18 114.4(3) . . ?
C14 C13 B1 125.9(3) . . ?
C18 C13 B1 119.7(3) . . ?
C20 C19 C24 114.0(3) . . ?
C20 C19 B1 123.3(3) . . ?
C24 C19 B1 122.7(3) . . ?
C9 C8 C7 113.5(3) . . ?
C9 C8 B1 124.2(3) . . ?
C7 C8 B1 122.3(3) . . ?
N1 C5 H5 118.3 . . ?
N1 C5 C4 123.4(3) . . ?
C4 C5 H5 118.3 . . ?
C13 C14 H14 118.4 . . ?
C13 C14 C15 123.1(3) . . ?
C15 C14 H14 118.4 . . ?
C13 C18 H18 118.3 . . ?
C17 C18 C13 123.4(3) . . ?
C17 C18 H18 118.3 . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.0(3) . . ?
C2 C1 H1 119.0 . . ?
C5 C4 C3 117.7(3) . . ?
C5 C4 C6 120.6(3) . . ?
C3 C4 C6 121.6(3) . . ?
C18 C17 H17 120.3 . . ?
C18 C17 C16 119.4(3) . . ?
C16 C17 H17 120.3 . . ?
C19 C20 H20 118.4 . . ?
C21 C20 C19 123.1(3) . . ?
C21 C20 H20 118.4 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15 119.9 . . ?
C4 C3 H3 120.5 . . ?
C2 C3 C4 119.0(3) . . ?
C2 C3 H3 120.5 . . ?
C8 C9 H9 118.0 . . ?
C8 C9 C10 124.1(3) . . ?
C10 C9 H9 118.0 . . ?
C1 C2 C3 120.4(3) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C19 C24 H24 118.3 . . ?
C23 C24 C19 123.3(3) . . ?
C23 C24 H24 118.3 . . ?
C17 C16 H16 120.3 . . ?
C15 C16 C17 119.3(3) . . ?
C15 C16 H16 120.3 . . ?
C8 C7 H7 118.2 . . ?
C12 C7 C8 123.7(3) . . ?
C12 C7 H7 118.2 . . ?
C21 C22 H22 120.6 . . ?
C21 C22 C23 118.9(3) . . ?
C23 C22 H22 120.6 . . ?
C13 B1 N1 105.7(2) . . ?
C13 B1 C19 111.9(2) . . ?
C19 B1 N1 106.2(2) . . ?
C8 B1 N1 106.8(2) . . ?
C8 B1 C13 113.3(2) . . ?
C8 B1 C19 112.3(3) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.3(3) . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(3) . . ?
C22 C21 H21 119.7 . . ?
C24 C23 H23 119.9 . . ?
C22 C23 C24 120.1(3) . . ?
C22 C23 H23 119.9 . . ?
C7 C12 H12 120.2 . . ?
C11 C12 C7 119.5(3) . . ?
C11 C12 H12 120.2 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.9(3) . . ?
C11 C10 H10 120.1 . . ?

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
N1 C5 C4 C3 1.2(5) . . . . ?
N1 C5 C4 C6 -177.3(3) . . . . ?
N1 C1 C2 C3 0.3(5) . . . . ?
C13 C14 C15 C16 0.9(5) . . . . ?
C13 C18 C17 C16 2.0(5) . . . . ?
C19 C20 C21 C22 -0.1(6) . . . . ?
C19 C24 C23 C22 0.7(6) . . . . ?
C8 C9 C10 C11 0.6(6) . . . . ?
C8 C7 C12 C11 0.2(6) . . . . ?
C5 N1 C1 C2 0.6(4) . . . . ?
C5 N1 B1 C13 93.0(3) . . . . ?
C5 N1 B1 C19 -147.9(2) . . . . ?
C5 N1 B1 C8 -27.9(3) . . . . ?
C5 C4 C3 C2 -0.2(5) . . . . ?
C14 C13 C18 C17 -2.2(4) . . . . ?
C14 C13 B1 N1 6.5(4) . . . . ?
C14 C13 B1 C19 -108.7(3) . . . . ?
C14 C13 B1 C8 123.1(3) . . . . ?
C14 C15 C16 C17 -1.2(5) . . . . ?
C18 C13 C14 C15 0.7(4) . . . . ?
C18 C13 B1 N1 -175.5(2) . . . . ?
C18 C13 B1 C19 69.3(3) . . . . ?
C18 C13 B1 C8 -58.9(4) . . . . ?
C18 C17 C16 C15 -0.2(5) . . . . ?
C1 N1 C5 C4 -1.4(4) . . . . ?
C1 N1 B1 C13 -82.6(3) . . . . ?
C1 N1 B1 C19 36.5(3) . . . . ?
C1 N1 B1 C8 156.5(2) . . . . ?
C4 C3 C2 C1 -0.5(5) . . . . ?
C20 C19 C24 C23 -1.7(5) . . . . ?
C20 C19 B1 N1 -121.3(3) . . . . ?
C20 C19 B1 C13 -6.4(4) . . . . ?
C20 C19 B1 C8 122.3(3) . . . . ?
C9 C8 C7 C12 1.2(5) . . . . ?
C9 C8 B1 N1 122.9(3) . . . . ?
C9 C8 B1 C13 7.0(4) . . . . ?
C9 C8 B1 C19 -121.1(3) . . . . ?
C24 C19 C20 C21 1.4(5) . . . . ?
C24 C19 B1 N1 58.4(4) . . . . ?
C24 C19 B1 C13 173.3(3) . . . . ?
C24 C19 B1 C8 -58.0(4) . . . . ?
C7 C8 C9 C10 -1.6(5) . . . . ?
C7 C8 B1 N1 -57.9(4) . . . . ?
C7 C8 B1 C13 -173.9(3) . . . . ?
C7 C8 B1 C19 58.1(4) . . . . ?
B1 N1 C5 C4 -177.1(3) . . . . ?
B1 N1 C1 C2 176.4(3) . . . . ?
B1 C13 C14 C15 178.9(3) . . . . ?
B1 C13 C18 C17 179.5(3) . . . . ?
B1 C19 C20 C21 -178.8(3) . . . . ?
B1 C19 C24 C23 178.5(3) . . . . ?
B1 C8 C9 C10 177.6(3) . . . . ?
B1 C8 C7 C12 -178.1(3) . . . . ?
C6 C4 C3 C2 178.3(3) . . . . ?
C21 C22 C23 C24 0.8(6) . . . . ?
C23 C22 C21 C20 -1.1(6) . . . . ?
C12 C11 C10 C9 0.9(6) . . . . ?
C10 C11 C12 C7 -1.3(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
;
####################################################################### 
# 
# 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_221121_35dimethylpy_bph3_autored
_database_code_depnum_ccdc_archive 'CCDC 2379693'
loop_
_audit_author_name
_audit_author_address
'Sotaro Kusumoto'
;Kanagawa University
Japan
;
_audit_update_record             
;
2024-08-26 deposited with the CCDC.	2024-12-09 downloaded from the CCDC.
;
_audit_creation_date             2023-06-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H24 B N'
_chemical_formula_sum            'C25 H24 B N'
_chemical_formula_weight         349.26
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.0933(4)
_cell_length_b                   15.3063(7)
_cell_length_c                   16.4990(8)
_cell_angle_alpha                90
_cell_angle_beta                 96.802(5)
_cell_angle_gamma                90
_cell_volume                     2029.49(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2995
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.5570
_cell_measurement_theta_min      1.8890
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.987
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.820
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9700
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.820
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.536
_diffrn_reflns_theta_min         1.821
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.820
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -100.00  80.00   0.50    5.00    --  -10.00  45.00  90.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2664
_reflns_number_total             4232
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4232
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0605
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0699P)²+0.2743P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1621
_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:
 C21(H21), C20(H20), C17(H17), C23(H23), C15(H15), C11(H11), C2(H2), C18(H18),
 C4(H4), C14(H14), C13(H13), C9(H9), C5(H5), C1(H1), C6(H6), C12(H12), C7(H7),
 C8(H8)
2.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_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
N1 N 0.40215(18) 0.31611(9) 0.31900(9) 0.0429(4) Uani 1 1 d . . . . .
C16 C 0.5903(2) 0.31780(11) 0.20070(11) 0.0440(4) Uani 1 1 d . . . . .
C21 C 0.2448(2) 0.32807(12) 0.33440(11) 0.0457(5) Uani 1 1 d . . . . .
H21 H 0.183597 0.373414 0.308057 0.055 Uiso 1 1 calc R U . . .
C10 C 0.6180(2) 0.44453(12) 0.31972(12) 0.0471(5) Uani 1 1 d . . . . .
C3 C 0.3488(2) 0.44093(11) 0.20912(11) 0.0437(4) Uani 1 1 d . . . . .
C20 C 0.4898(2) 0.25004(12) 0.35671(11) 0.0478(5) Uani 1 1 d . . . . .
H20 H 0.598273 0.241125 0.345173 0.057 Uiso 1 1 calc R U . . .
C22 C 0.1694(2) 0.27578(13) 0.38785(11) 0.0491(5) Uani 1 1 d . . . . .
C19 C 0.4270(2) 0.19477(12) 0.41167(11) 0.0497(5) Uani 1 1 d . . . . .
C17 C 0.5086(2) 0.24544(12) 0.16217(11) 0.0499(5) Uani 1 1 d . . . . .
H17 H 0.399587 0.234097 0.171614 0.060 Uiso 1 1 calc R U . . .
C23 C 0.2646(2) 0.20970(13) 0.42666(11) 0.0517(5) Uani 1 1 d . . . . .
H23 H 0.218287 0.174293 0.463857 0.062 Uiso 1 1 calc R U . . .
C15 C 0.7548(2) 0.32898(13) 0.18451(12) 0.0550(5) Uani 1 1 d . . . . .
H15 H 0.815781 0.375727 0.208422 0.066 Uiso 1 1 calc R U . . .
C11 C 0.6332(3) 0.44315(13) 0.40422(12) 0.0564(5) Uani 1 1 d . . . . .
H11 H 0.572229 0.402225 0.429908 0.068 Uiso 1 1 calc R U . . .
C2 C 0.2538(3) 0.41357(13) 0.13772(12) 0.0576(5) Uani 1 1 d . . . . .
H2 H 0.282607 0.361786 0.113456 0.069 Uiso 1 1 calc R U . . .
C18 C 0.5826(3) 0.19023(13) 0.11083(13) 0.0595(6) Uani 1 1 d . . . . .
H18 H 0.522788 0.143663 0.085826 0.071 Uiso 1 1 calc R U . . .
C4 C 0.3005(3) 0.52110(13) 0.23916(13) 0.0595(5) Uani 1 1 d . . . . .
H4 H 0.361854 0.543603 0.285717 0.071 Uiso 1 1 calc R U . . .
C14 C 0.8301(3) 0.27296(15) 0.13420(14) 0.0675(6) Uani 1 1 d . . . . .
H14 H 0.940276 0.282186 0.125725 0.081 Uiso 1 1 calc R U . . .
C13 C 0.7441(3) 0.20412(15) 0.09677(13) 0.0668(6) Uani 1 1 d . . . . .
H13 H 0.794584 0.167257 0.062254 0.080 Uiso 1 1 calc R U . . .
C24 C 0.5307(3) 0.12254(14) 0.45274(14) 0.0710(6) Uani 1 1 d . . . . .
H24A H 0.627871 0.114090 0.425498 0.107 Uiso 1 1 calc R U . . .
H24B H 0.466749 0.069565 0.450238 0.107 Uiso 1 1 calc R U . . .
H24C H 0.563686 0.137741 0.508770 0.107 Uiso 1 1 calc R U . . .
C9 C 0.7104(3) 0.50956(14) 0.28563(14) 0.0668(6) Uani 1 1 d . . . . .
H9 H 0.701012 0.514943 0.229127 0.080 Uiso 1 1 calc R U . . .
C5 C 0.1668(3) 0.56854(15) 0.20349(15) 0.0708(6) Uani 1 1 d . . . . .
H5 H 0.139479 0.621560 0.226005 0.085 Uiso 1 1 calc R U . . .
C1 C 0.1184(3) 0.46020(16) 0.10136(14) 0.0725(7) Uani 1 1 d . . . . .
H1 H 0.057226 0.439039 0.054161 0.087 Uiso 1 1 calc R U . . .
B1 B 0.4953(3) 0.38270(14) 0.25907(12) 0.0443(5) Uani 1 1 d . . . . .
C25 C -0.0087(3) 0.29180(16) 0.40076(14) 0.0694(6) Uani 1 1 d . . . . .
H25A H -0.028856 0.353557 0.402345 0.104 Uiso 1 1 calc R U . . .
H25B H -0.030372 0.265941 0.451458 0.104 Uiso 1 1 calc R U . . .
H25C H -0.080825 0.266158 0.356744 0.104 Uiso 1 1 calc R U . . .
C6 C 0.0742(3) 0.53740(16) 0.13471(15) 0.0733(7) Uani 1 1 d . . . . .
H6 H -0.017840 0.568401 0.110900 0.088 Uiso 1 1 calc R U . . .
C12 C 0.7355(3) 0.50023(17) 0.45192(15) 0.0772(7) Uani 1 1 d . . . . .
H12 H 0.741361 0.497406 0.508493 0.093 Uiso 1 1 calc R U . . .
C7 C 0.8277(3) 0.56060(19) 0.4163(2) 0.0909(9) Uani 1 1 d . . . . .
H7 H 0.898718 0.597899 0.448449 0.109 Uiso 1 1 calc R U . . .
C8 C 0.8148(3) 0.56591(17) 0.3327(2) 0.0884(9) Uani 1 1 d . . . . .
H8 H 0.876182 0.607333 0.307914 0.106 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
N1 C21 1.340(2) . ?
N1 C20 1.345(2) . ?
N1 B1 1.662(2) . ?
C16 C17 1.403(3) . ?
C16 C15 1.399(3) . ?
C16 B1 1.637(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.385(3) . ?
C10 C11 1.385(3) . ?
C10 C9 1.402(3) . ?
C10 B1 1.627(3) . ?
C3 C2 1.393(3) . ?
C3 C4 1.397(3) . ?
C3 B1 1.627(3) . ?
C20 H20 0.9300 . ?
C20 C19 1.381(3) . ?
C22 C23 1.382(3) . ?
C22 C25 1.502(3) . ?
C19 C23 1.385(3) . ?
C19 C24 1.500(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.382(3) . ?
C23 H23 0.9300 . ?
C15 H15 0.9300 . ?
C15 C14 1.384(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.383(3) . ?
C2 H2 0.9300 . ?
C2 C1 1.384(3) . ?
C18 H18 0.9300 . ?
C18 C13 1.371(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.376(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.369(3) . ?
C13 H13 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C9 H9 0.9300 . ?
C9 C8 1.380(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.370(3) . ?
C1 H1 0.9300 . ?
C1 C6 1.369(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C6 H6 0.9300 . ?
C12 H12 0.9300 . ?
C12 C7 1.363(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.374(4) . ?
C8 H8 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 N1 C20 118.43(15) . . ?
C21 N1 B1 122.50(14) . . ?
C20 N1 B1 119.00(14) . . ?
C17 C16 B1 121.11(16) . . ?
C15 C16 C17 114.71(17) . . ?
C15 C16 B1 124.18(16) . . ?
N1 C21 H21 118.6 . . ?
N1 C21 C22 122.81(17) . . ?
C22 C21 H21 118.6 . . ?
C11 C10 C9 115.24(18) . . ?
C11 C10 B1 125.82(17) . . ?
C9 C10 B1 118.80(17) . . ?
C2 C3 C4 114.50(17) . . ?
C2 C3 B1 124.04(16) . . ?
C4 C3 B1 121.29(17) . . ?
N1 C20 H20 118.3 . . ?
N1 C20 C19 123.33(17) . . ?
C19 C20 H20 118.3 . . ?
C21 C22 C25 119.90(18) . . ?
C23 C22 C21 117.05(17) . . ?
C23 C22 C25 123.05(18) . . ?
C20 C19 C23 116.58(17) . . ?
C20 C19 C24 121.23(18) . . ?
C23 C19 C24 122.19(17) . . ?
C16 C17 H17 118.5 . . ?
C18 C17 C16 123.04(18) . . ?
C18 C17 H17 118.5 . . ?
C22 C23 C19 121.78(17) . . ?
C22 C23 H23 119.1 . . ?
C19 C23 H23 119.1 . . ?
C16 C15 H15 118.8 . . ?
C14 C15 C16 122.35(19) . . ?
C14 C15 H15 118.8 . . ?
C10 C11 H11 118.7 . . ?
C12 C11 C10 122.6(2) . . ?
C12 C11 H11 118.7 . . ?
C3 C2 H2 118.6 . . ?
C1 C2 C3 122.76(19) . . ?
C1 C2 H2 118.6 . . ?
C17 C18 H18 120.0 . . ?
C13 C18 C17 119.99(19) . . ?
C13 C18 H18 120.0 . . ?
C3 C4 H4 118.3 . . ?
C5 C4 C3 123.4(2) . . ?
C5 C4 H4 118.3 . . ?
C15 C14 H14 119.6 . . ?
C13 C14 C15 120.8(2) . . ?
C13 C14 H14 119.6 . . ?
C18 C13 H13 120.4 . . ?
C14 C13 C18 119.14(19) . . ?
C14 C13 H13 120.4 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C10 C9 H9 118.7 . . ?
C8 C9 C10 122.5(2) . . ?
C8 C9 H9 118.7 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.8(2) . . ?
C6 C5 H5 120.1 . . ?
C2 C1 H1 119.9 . . ?
C6 C1 C2 120.1(2) . . ?
C6 C1 H1 119.9 . . ?
C16 B1 N1 104.81(14) . . ?
C10 B1 N1 106.11(14) . . ?
C10 B1 C16 114.84(15) . . ?
C10 B1 C3 110.35(15) . . ?
C3 B1 N1 106.41(13) . . ?
C3 B1 C16 113.52(15) . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C5 C6 H6 120.3 . . ?
C1 C6 C5 119.4(2) . . ?
C1 C6 H6 120.3 . . ?
C11 C12 H12 119.9 . . ?
C7 C12 C11 120.3(2) . . ?
C7 C12 H12 119.9 . . ?
C12 C7 H7 120.3 . . ?
C12 C7 C8 119.5(2) . . ?
C8 C7 H7 120.3 . . ?
C9 C8 H8 120.1 . . ?
C7 C8 C9 119.8(3) . . ?
C7 C8 H8 120.1 . . ?

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
N1 C21 C22 C23 0.8(3) . . . . ?
N1 C21 C22 C25 -178.68(17) . . . . ?
N1 C20 C19 C23 0.6(3) . . . . ?
N1 C20 C19 C24 -179.37(17) . . . . ?
C16 C17 C18 C13 1.2(3) . . . . ?
C16 C15 C14 C13 1.0(3) . . . . ?
C21 N1 C20 C19 -1.2(3) . . . . ?
C21 N1 B1 C16 -135.32(16) . . . . ?
C21 N1 B1 C10 102.77(18) . . . . ?
C21 N1 B1 C3 -14.8(2) . . . . ?
C21 C22 C23 C19 -1.4(3) . . . . ?
C10 C11 C12 C7 -0.5(3) . . . . ?
C10 C9 C8 C7 -1.6(4) . . . . ?
C3 C2 C1 C6 1.1(4) . . . . ?
C3 C4 C5 C6 -0.2(3) . . . . ?
C20 N1 C21 C22 0.5(3) . . . . ?
C20 N1 B1 C16 47.91(19) . . . . ?
C20 N1 B1 C10 -74.00(19) . . . . ?
C20 N1 B1 C3 168.45(15) . . . . ?
C20 C19 C23 C22 0.8(3) . . . . ?
C17 C16 C15 C14 0.2(3) . . . . ?
C17 C16 B1 N1 46.5(2) . . . . ?
C17 C16 B1 C10 162.57(16) . . . . ?
C17 C16 B1 C3 -69.2(2) . . . . ?
C17 C18 C13 C14 0.1(3) . . . . ?
C15 C16 C17 C18 -1.3(3) . . . . ?
C15 C16 B1 N1 -133.85(17) . . . . ?
C15 C16 B1 C10 -17.8(3) . . . . ?
C15 C16 B1 C3 110.4(2) . . . . ?
C15 C14 C13 C18 -1.1(3) . . . . ?
C11 C10 C9 C8 2.7(3) . . . . ?
C11 C10 B1 N1 -2.7(2) . . . . ?
C11 C10 B1 C16 -117.96(19) . . . . ?
C11 C10 B1 C3 112.19(19) . . . . ?
C11 C12 C7 C8 1.8(4) . . . . ?
C2 C3 C4 C5 2.1(3) . . . . ?
C2 C3 B1 N1 -84.0(2) . . . . ?
C2 C3 B1 C16 30.8(2) . . . . ?
C2 C3 B1 C10 161.30(17) . . . . ?
C2 C1 C6 C5 1.0(4) . . . . ?
C4 C3 C2 C1 -2.5(3) . . . . ?
C4 C3 B1 N1 91.06(19) . . . . ?
C4 C3 B1 C16 -154.19(17) . . . . ?
C4 C3 B1 C10 -23.6(2) . . . . ?
C4 C5 C6 C1 -1.4(4) . . . . ?
C24 C19 C23 C22 -179.26(18) . . . . ?
C9 C10 C11 C12 -1.6(3) . . . . ?
C9 C10 B1 N1 -178.26(16) . . . . ?
C9 C10 B1 C16 66.5(2) . . . . ?
C9 C10 B1 C3 -63.4(2) . . . . ?
B1 N1 C21 C22 -176.27(16) . . . . ?
B1 N1 C20 C19 175.68(16) . . . . ?
B1 C16 C17 C18 178.36(17) . . . . ?
B1 C16 C15 C14 -179.44(19) . . . . ?
B1 C10 C11 C12 -177.33(19) . . . . ?
B1 C10 C9 C8 178.7(2) . . . . ?
B1 C3 C2 C1 172.81(19) . . . . ?
B1 C3 C4 C5 -173.36(19) . . . . ?
C25 C22 C23 C19 177.99(18) . . . . ?
C12 C7 C8 C9 -0.8(4) . . . . ?

_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
- Detector area scaling
;
