# Supplementary Information (SI) for ChemComm.
# 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_mo_lf32_kotora
_database_code_depnum_ccdc_archive 'CCDC 2373208'
loop_
_audit_author_name
_audit_author_address
'Ivana Cisarova'
;Charles Univerzity
Czech Republic
;
_audit_update_record             
;
2024-07-24 deposited with the CCDC.	2025-01-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H25 N O2 Si'
_chemical_formula_sum            'C30 H25 N O2 Si'
_chemical_formula_weight         459.60
_chemical_compound_source        'synthesized by the authors'

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   8.0000(2)
_cell_length_b                   21.9129(7)
_cell_length_c                   14.2074(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.4050(10)
_cell_angle_gamma                90
_cell_volume                     2401.12(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9815
_cell_measurement_theta_min      2.3804
_cell_measurement_theta_max      27.4903

_exptl_crystal_description       prism
_exptl_crystal_colour            orange-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_F_000             968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.309
_exptl_crystal_size_mid          0.278
_exptl_crystal_size_min          0.161
_exptl_absorpt_coefficient_mu    0.126
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS  micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTONIII CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37428
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.380
_diffrn_reflns_theta_max         27.506
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5515
_reflns_number_gt                4838
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.16'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0362P)²+1.1594P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5515
_refine_ls_number_parameters     311
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.0952
_refine_ls_wR_factor_gt          0.0905
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.30829(5) 0.66218(2) 0.50501(2) 0.02577(10) Uani 1 1 d . . . . .
N1 N 0.24331(13) 0.67392(5) 0.26844(7) 0.0208(2) Uani 1 1 d . . . . .
O1 O 0.13517(15) 0.36246(4) 0.33197(8) 0.0386(3) Uani 1 1 d . . . . .
O2 O 0.23634(15) 0.65484(4) -0.02338(7) 0.0363(2) Uani 1 1 d . . . . .
C1 C 0.23265(17) 0.57453(6) 0.08270(9) 0.0238(3) Uani 1 1 d . . . . .
H1 H 0.215278 0.604118 0.128046 0.029 Uiso 1 1 calc R U . . .
C2 C 0.24783(19) 0.59343(6) -0.00717(9) 0.0286(3) Uani 1 1 d . . . . .
C3 C 0.2736(2) 0.55061(7) -0.07604(10) 0.0394(4) Uani 1 1 d . . . . .
H3 H 0.288709 0.563784 -0.136948 0.047 Uiso 1 1 calc R U . . .
C4 C 0.2765(3) 0.48993(7) -0.05391(11) 0.0433(4) Uani 1 1 d . . . . .
H4 H 0.292477 0.461168 -0.100805 0.052 Uiso 1 1 calc R U . . .
C5 C 0.2566(2) 0.46832(6) 0.03640(10) 0.0319(3) Uani 1 1 d . . . . .
C6 C 0.2454(2) 0.40470(7) 0.05205(11) 0.0398(4) Uani 1 1 d . . . . .
H6 H 0.258619 0.376757 0.003406 0.048 Uiso 1 1 calc R U . . .
C7 C 0.2159(2) 0.38333(6) 0.13622(11) 0.0348(3) Uani 1 1 d . . . . .
H7 H 0.199733 0.340981 0.145128 0.042 Uiso 1 1 calc R U . . .
C8 C 0.21004(17) 0.42560(6) 0.20929(10) 0.0258(3) Uani 1 1 d . . . . .
C9 C 0.23222(15) 0.48844(5) 0.20109(9) 0.0208(2) Uani 1 1 d . . . . .
C10 C 0.24230(16) 0.51212(6) 0.10904(9) 0.0230(3) Uani 1 1 d . . . . .
C11 C 0.17403(17) 0.41172(6) 0.30367(10) 0.0263(3) Uani 1 1 d . . . . .
C12 C 0.19281(16) 0.47043(6) 0.35729(9) 0.0223(2) Uani 1 1 d . . . . .
C13 C 0.18301(17) 0.47939(6) 0.45111(10) 0.0259(3) Uani 1 1 d . . . . .
H13 H 0.154589 0.446788 0.488151 0.031 Uiso 1 1 calc R U . . .
C14 C 0.21595(17) 0.53771(6) 0.49051(9) 0.0257(3) Uani 1 1 d . . . . .
H14 H 0.204879 0.545105 0.554469 0.031 Uiso 1 1 calc R U . . .
C15 C 0.26485(15) 0.58571(6) 0.43870(9) 0.0212(2) Uani 1 1 d . . . . .
C16 C 0.27773(14) 0.57455(5) 0.34153(8) 0.0182(2) Uani 1 1 d . . . . .
C17 C 0.23484(15) 0.51710(5) 0.29883(9) 0.0191(2) Uani 1 1 d . . . . .
C18 C 0.34519(15) 0.62567(5) 0.29215(8) 0.0177(2) Uani 1 1 d . . . . .
C19 C 0.30114(17) 0.72165(5) 0.22379(9) 0.0238(3) Uani 1 1 d . . . . .
H19 H 0.227998 0.756283 0.206372 0.029 Uiso 1 1 calc R U . . .
C20 C 0.45755(18) 0.72244(6) 0.20281(9) 0.0248(3) Uani 1 1 d . . . . .
H20 H 0.490245 0.756429 0.170174 0.030 Uiso 1 1 calc R U . . .
C21 C 0.57079(16) 0.67220(6) 0.23006(9) 0.0217(2) Uani 1 1 d . . . . .
C22 C 0.73928(17) 0.67057(6) 0.21564(10) 0.0286(3) Uani 1 1 d . . . . .
H22 H 0.778535 0.703714 0.184056 0.034 Uiso 1 1 calc R U . . .
C23 C 0.84557(17) 0.62185(7) 0.24669(10) 0.0319(3) Uani 1 1 d . . . . .
H23 H 0.958674 0.621507 0.237128 0.038 Uiso 1 1 calc R U . . .
C24 C 0.78891(17) 0.57181(7) 0.29302(10) 0.0288(3) Uani 1 1 d . . . . .
H24 H 0.864347 0.538181 0.314495 0.035 Uiso 1 1 calc R U . . .
C25 C 0.62644(16) 0.57146(6) 0.30713(9) 0.0224(2) Uani 1 1 d . . . . .
H25 H 0.588915 0.537408 0.337541 0.027 Uiso 1 1 calc R U . . .
C26 C 0.51372(15) 0.62182(5) 0.27647(8) 0.0186(2) Uani 1 1 d . . . . .
C27 C 0.5056(2) 0.70181(7) 0.48962(11) 0.0366(3) Uani 1 1 d . . . . .
H27A H 0.529566 0.737657 0.532351 0.055 Uiso 1 1 calc R U . . .
H27B H 0.486154 0.714746 0.421532 0.055 Uiso 1 1 calc R U . . .
H27C H 0.604669 0.673870 0.506890 0.055 Uiso 1 1 calc R U . . .
C28 C 0.1123(2) 0.71173(7) 0.46607(11) 0.0396(4) Uani 1 1 d . . . . .
H28A H 0.133165 0.750290 0.502250 0.059 Uiso 1 1 calc R U . . .
H28B H 0.012743 0.690894 0.479550 0.059 Uiso 1 1 calc R U . . .
H28C H 0.088010 0.720035 0.395949 0.059 Uiso 1 1 calc R U . . .
C29 C 0.3455(2) 0.64605(7) 0.63904(10) 0.0384(3) Uani 1 1 d . . . . .
H29A H 0.385164 0.683320 0.676427 0.058 Uiso 1 1 calc R U . . .
H29B H 0.433730 0.614162 0.658885 0.058 Uiso 1 1 calc R U . . .
H29C H 0.236902 0.632254 0.651636 0.058 Uiso 1 1 calc R U . . .
C30 C 0.2526(2) 0.67680(7) -0.11510(10) 0.0367(3) Uani 1 1 d . . . . .
H30A H 0.247681 0.721494 -0.115808 0.055 Uiso 1 1 calc R U . . .
H30B H 0.157522 0.660603 -0.167666 0.055 Uiso 1 1 calc R U . . .
H30C H 0.363679 0.663399 -0.124799 0.055 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
Si1 C27 1.8643(16) . ?
Si1 C28 1.8663(16) . ?
Si1 C29 1.8812(14) . ?
Si1 C15 1.9085(13) . ?
N1 C18 1.3228(15) . ?
N1 C19 1.3662(16) . ?
O1 C11 1.2205(16) . ?
O2 C2 1.3642(17) . ?
O2 C30 1.4269(16) . ?
C1 C2 1.3781(18) . ?
C1 C10 1.4146(18) . ?
C1 H1 0.9500 . ?
C2 C3 1.410(2) . ?
C3 C4 1.365(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.416(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.418(2) . ?
C5 C10 1.4361(18) . ?
C6 C7 1.362(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.4014(19) . ?
C7 H7 0.9500 . ?
C8 C9 1.3973(17) . ?
C8 C11 1.4761(19) . ?
C9 C10 1.4290(17) . ?
C9 C17 1.5190(16) . ?
C11 C12 1.4822(18) . ?
C12 C13 1.3700(18) . ?
C12 C17 1.4133(16) . ?
C13 C14 1.3920(19) . ?
C13 H13 0.9500 . ?
C14 C15 1.3980(17) . ?
C14 H14 0.9500 . ?
C15 C16 1.4324(16) . ?
C16 C17 1.4002(16) . ?
C16 C18 1.4965(16) . ?
C18 C26 1.4262(16) . ?
C19 C20 1.3612(19) . ?
C19 H19 0.9500 . ?
C20 C21 1.4129(18) . ?
C20 H20 0.9500 . ?
C21 C22 1.4167(18) . ?
C21 C26 1.4219(16) . ?
C22 C23 1.363(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.414(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.3668(17) . ?
C24 H24 0.9500 . ?
C25 C26 1.4184(17) . ?
C25 H25 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
C27 Si1 C28 111.41(8) . . ?
C27 Si1 C29 107.16(7) . . ?
C28 Si1 C29 107.69(7) . . ?
C27 Si1 C15 113.58(6) . . ?
C28 Si1 C15 109.63(6) . . ?
C29 Si1 C15 107.08(6) . . ?
C18 N1 C19 117.93(11) . . ?
C2 O2 C30 117.93(11) . . ?
C2 C1 C10 121.59(12) . . ?
C2 C1 H1 119.2 . . ?
C10 C1 H1 119.2 . . ?
O2 C2 C1 115.75(12) . . ?
O2 C2 C3 123.72(12) . . ?
C1 C2 C3 120.53(13) . . ?
C4 C3 C2 119.04(13) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 122.36(14) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 H4 118.8 . . ?
C4 C5 C6 119.86(13) . . ?
C4 C5 C10 118.52(13) . . ?
C6 C5 C10 121.59(13) . . ?
C7 C6 C5 120.57(13) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 118.09(13) . . ?
C6 C7 H7 121.0 . . ?
C8 C7 H7 121.0 . . ?
C9 C8 C7 124.04(13) . . ?
C9 C8 C11 109.79(11) . . ?
C7 C8 C11 126.14(12) . . ?
C8 C9 C10 118.25(11) . . ?
C8 C9 C17 107.60(11) . . ?
C10 C9 C17 134.12(11) . . ?
C1 C10 C9 125.50(11) . . ?
C1 C10 C5 117.72(12) . . ?
C9 C10 C5 116.73(11) . . ?
O1 C11 C8 127.57(13) . . ?
O1 C11 C12 126.74(13) . . ?
C8 C11 C12 105.69(10) . . ?
C13 C12 C17 123.51(12) . . ?
C13 C12 C11 126.89(11) . . ?
C17 C12 C11 109.48(11) . . ?
C12 C13 C14 117.98(11) . . ?
C12 C13 H13 121.0 . . ?
C14 C13 H13 121.0 . . ?
C13 C14 C15 121.91(12) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C14 C15 C16 118.74(11) . . ?
C14 C15 Si1 116.14(9) . . ?
C16 C15 Si1 125.12(9) . . ?
C17 C16 C15 119.94(11) . . ?
C17 C16 C18 123.18(10) . . ?
C15 C16 C18 116.83(10) . . ?
C16 C17 C12 117.72(11) . . ?
C16 C17 C9 135.25(11) . . ?
C12 C17 C9 106.89(10) . . ?
N1 C18 C26 123.48(11) . . ?
N1 C18 C16 116.30(10) . . ?
C26 C18 C16 120.17(10) . . ?
C20 C19 N1 123.76(11) . . ?
C20 C19 H19 118.1 . . ?
N1 C19 H19 118.1 . . ?
C19 C20 C21 119.33(11) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C20 C21 C22 123.06(12) . . ?
C20 C21 C26 118.07(11) . . ?
C22 C21 C26 118.85(12) . . ?
C23 C22 C21 120.58(12) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 120.56(12) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 120.50(12) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 120.15(12) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 119.35(11) . . ?
C25 C26 C18 123.25(11) . . ?
C21 C26 C18 117.37(11) . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O2 C30 H30A 109.5 . . ?
O2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

_refine_diff_density_max         0.350
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.040



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cu_lf_t_758_kotora
_database_code_depnum_ccdc_archive 'CCDC 2373209'
loop_
_audit_author_name
_audit_author_address
'Ivana Cisarova'
;Charles Univerzity
Czech Republic
;
_audit_update_record             
;
2024-07-24 deposited with the CCDC.	2025-01-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C53 H34 N O, B F4, C H2 Cl2'
_chemical_formula_sum            'C54 H36 B Cl2 F4 N O'
_chemical_formula_weight         872.55
_chemical_compound_source        'synthesized by the authors'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.7990(5)
_cell_length_b                   10.5487(3)
_cell_length_c                   24.3174(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4052.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9670
_cell_measurement_theta_min      5.0414
_cell_measurement_theta_max      77.2265

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_F_000             1800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    1.961
_shelx_estimated_absorpt_T_min   0.493
_shelx_estimated_absorpt_T_max   0.661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_T_max  0.66
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I\mS  micro-focus sealed tube'
_diffrn_radiation_monochromator  'Helios Cu  multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTONIII CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45948
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         5.041
_diffrn_reflns_theta_max         77.324
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8487
_reflns_number_gt                8437
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_max     0.979
_reflns_Friedel_fraction_full    0.996

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.16'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0581P)²+1.6333P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4018 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8487
_refine_ls_number_parameters     569
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0956
_refine_ls_wR_factor_gt          0.0953
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.44917(12) 0.44908(19) 0.57707(8) 0.0167(4) Uani 1 1 d . . . . .
O1 O 0.19994(12) 0.60544(18) 0.51287(8) 0.0248(4) Uani 1 1 d . . . . .
C1 C 0.28990(15) 0.4935(2) 0.45502(10) 0.0189(4) Uani 1 1 d . . . . .
H1 H 0.311697 0.453221 0.486971 0.023 Uiso 1 1 calc R U . . .
C2 C 0.22510(15) 0.5804(2) 0.46038(10) 0.0199(4) Uani 1 1 d . . . . .
C3 C 0.18811(16) 0.6344(2) 0.41292(11) 0.0240(5) Uani 1 1 d . . . . .
H3 H 0.144522 0.695933 0.416372 0.029 Uiso 1 1 calc R U . . .
C4 C 0.21543(17) 0.5976(2) 0.36202(11) 0.0231(5) Uani 1 1 d . . . . .
H4 H 0.187916 0.630731 0.330400 0.028 Uiso 1 1 calc R U . . .
C5 C 0.28332(16) 0.5118(2) 0.35493(10) 0.0202(5) Uani 1 1 d . . . . .
C6 C 0.30957(16) 0.4713(2) 0.30199(10) 0.0219(5) Uani 1 1 d . . . . .
H6 H 0.283724 0.507294 0.270352 0.026 Uiso 1 1 calc R U . . .
C7 C 0.37139(17) 0.3815(2) 0.29548(10) 0.0215(5) Uani 1 1 d . . . . .
H7 H 0.385063 0.349263 0.260094 0.026 Uiso 1 1 calc R U . . .
C8 C 0.41407(15) 0.3382(2) 0.34267(10) 0.0185(5) Uani 1 1 d . . . . .
C9 C 0.39650(15) 0.3839(2) 0.39498(10) 0.0172(4) Uani 1 1 d . . . . .
C10 C 0.32430(15) 0.4633(2) 0.40349(10) 0.0178(4) Uani 1 1 d . . . . .
C11 C 0.47837(16) 0.2314(2) 0.34500(10) 0.0188(5) Uani 1 1 d . . . . .
C12 C 0.50101(16) 0.2313(2) 0.40580(10) 0.0188(4) Uani 1 1 d . . . . .
C13 C 0.55322(16) 0.1439(2) 0.43216(10) 0.0205(5) Uani 1 1 d . . . . .
H13 H 0.584541 0.083289 0.411651 0.025 Uiso 1 1 calc R U . . .
C14 C 0.55834(15) 0.1476(2) 0.48912(10) 0.0197(5) Uani 1 1 d . . . . .
H14 H 0.587721 0.082626 0.508311 0.024 Uiso 1 1 calc R U . . .
C15 C 0.52015(14) 0.2471(2) 0.51852(10) 0.0168(4) Uani 1 1 d . . . . .
C16 C 0.51635(15) 0.2452(2) 0.57782(9) 0.0169(4) Uani 1 1 d . . . . .
C17 C 0.47482(15) 0.3379(2) 0.60528(10) 0.0170(4) Uani 1 1 d . . . . .
C18 C 0.41389(16) 0.5481(2) 0.60761(10) 0.0205(5) Uani 1 1 d . . . . .
H18 H 0.405368 0.537103 0.645987 0.025 Uiso 1 1 calc R U . . .
C19 C 0.39168(16) 0.6586(2) 0.58400(10) 0.0212(5) Uani 1 1 d . . . . .
H19 H 0.361835 0.720504 0.604716 0.025 Uiso 1 1 calc R U . . .
C20 C 0.41273(15) 0.6829(2) 0.52828(10) 0.0193(5) Uani 1 1 d . . . . .
C21 C 0.39673(17) 0.8014(2) 0.50373(11) 0.0233(5) Uani 1 1 d . . . . .
H21 H 0.368273 0.865620 0.523931 0.028 Uiso 1 1 calc R U . . .
C22 C 0.42212(18) 0.8243(2) 0.45075(11) 0.0258(5) Uani 1 1 d . . . . .
H22 H 0.410350 0.903833 0.434120 0.031 Uiso 1 1 calc R U . . .
C23 C 0.46563(16) 0.7301(2) 0.42085(10) 0.0223(5) Uani 1 1 d . . . . .
H23 H 0.484736 0.747823 0.384607 0.027 Uiso 1 1 calc R U . . .
C24 C 0.48071(15) 0.6129(2) 0.44364(10) 0.0186(4) Uani 1 1 d . . . . .
H24 H 0.510745 0.550487 0.423333 0.022 Uiso 1 1 calc R U . . .
C25 C 0.45146(14) 0.5853(2) 0.49735(9) 0.0166(4) Uani 1 1 d . . . . .
C26 C 0.45937(14) 0.4604(2) 0.52119(10) 0.0160(4) Uani 1 1 d . . . . .
C27 C 0.47812(14) 0.3480(2) 0.49034(10) 0.0166(4) Uani 1 1 d . . . . .
C28 C 0.45833(15) 0.3278(2) 0.43357(9) 0.0174(4) Uani 1 1 d . . . . .
C29 C 0.43916(17) 0.1059(2) 0.32651(10) 0.0200(5) Uani 1 1 d . . . . .
C30 C 0.36550(16) 0.0494(2) 0.34546(10) 0.0232(5) Uani 1 1 d . . . . .
H30 H 0.331754 0.089366 0.372756 0.028 Uiso 1 1 calc R U . . .
C31 C 0.34216(18) -0.0677(3) 0.32341(11) 0.0264(5) Uani 1 1 d . . . . .
H31 H 0.292156 -0.108386 0.336020 0.032 Uiso 1 1 calc R U . . .
C32 C 0.39147(19) -0.1253(2) 0.28313(12) 0.0273(5) Uani 1 1 d . . . . .
H32 H 0.374974 -0.205428 0.268888 0.033 Uiso 1 1 calc R U . . .
C33 C 0.46443(17) -0.0676(2) 0.26338(11) 0.0234(5) Uani 1 1 d . . . . .
H33 H 0.497568 -0.107074 0.235657 0.028 Uiso 1 1 calc R U . . .
C34 C 0.48805(16) 0.0498(2) 0.28512(10) 0.0207(5) Uani 1 1 d . . . . .
C35 C 0.55842(17) 0.1350(2) 0.27182(10) 0.0205(5) Uani 1 1 d . . . . .
C36 C 0.62185(17) 0.1266(3) 0.23194(11) 0.0243(5) Uani 1 1 d . . . . .
H36 H 0.625107 0.055265 0.208163 0.029 Uiso 1 1 calc R U . . .
C37 C 0.68012(18) 0.2250(3) 0.22790(11) 0.0269(5) Uani 1 1 d . . . . .
H37 H 0.723138 0.221019 0.200661 0.032 Uiso 1 1 calc R U . . .
C38 C 0.67671(17) 0.3295(3) 0.26298(12) 0.0267(5) Uani 1 1 d . . . . .
H38 H 0.717481 0.395260 0.259702 0.032 Uiso 1 1 calc R U . . .
C39 C 0.61321(17) 0.3376(2) 0.30307(11) 0.0232(5) Uani 1 1 d . . . . .
H39 H 0.610807 0.407983 0.327392 0.028 Uiso 1 1 calc R U . . .
C40 C 0.55427(16) 0.2415(2) 0.30656(10) 0.0197(5) Uani 1 1 d . . . . .
C41 C 0.55322(16) 0.1343(2) 0.60779(9) 0.0178(4) Uani 1 1 d . . . . .
C42 C 0.50774(17) 0.0216(2) 0.61290(10) 0.0228(5) Uani 1 1 d . . . . .
H42 H 0.451392 0.016183 0.599475 0.027 Uiso 1 1 calc R U . . .
C43 C 0.54553(19) -0.0831(2) 0.63784(11) 0.0261(5) Uani 1 1 d . . . . .
H43 H 0.514519 -0.159669 0.641901 0.031 Uiso 1 1 calc R U . . .
C44 C 0.62808(19) -0.0759(2) 0.65673(11) 0.0273(5) Uani 1 1 d . . . . .
H44 H 0.653875 -0.147878 0.673132 0.033 Uiso 1 1 calc R U . . .
C45 C 0.67313(18) 0.0363(3) 0.65173(11) 0.0265(5) Uani 1 1 d . . . . .
H45 H 0.729708 0.041105 0.664797 0.032 Uiso 1 1 calc R U . . .
C46 C 0.63577(16) 0.1416(2) 0.62770(11) 0.0223(5) Uani 1 1 d . . . . .
H46 H 0.666479 0.218782 0.624806 0.027 Uiso 1 1 calc R U . . .
C47 C 0.45127(16) 0.3295(2) 0.66475(10) 0.0182(4) Uani 1 1 d . . . . .
C48 C 0.50195(16) 0.3823(2) 0.70569(11) 0.0205(5) Uani 1 1 d . . . . .
H48 H 0.554947 0.419391 0.696653 0.025 Uiso 1 1 calc R U . . .
C49 C 0.47407(18) 0.3800(2) 0.75991(11) 0.0241(5) Uani 1 1 d . . . . .
H49 H 0.508446 0.415098 0.788122 0.029 Uiso 1 1 calc R U . . .
C50 C 0.39638(19) 0.3269(3) 0.77306(10) 0.0253(5) Uani 1 1 d . . . . .
H50 H 0.377231 0.327626 0.810091 0.030 Uiso 1 1 calc R U . . .
C51 C 0.34637(17) 0.2725(3) 0.73239(11) 0.0256(5) Uani 1 1 d . . . . .
H51 H 0.293480 0.235326 0.741605 0.031 Uiso 1 1 calc R U . . .
C52 C 0.37418(17) 0.2729(2) 0.67809(11) 0.0219(5) Uani 1 1 d . . . . .
H52 H 0.340723 0.234758 0.650170 0.026 Uiso 1 1 calc R U . . .
C53 C 0.14737(19) 0.7139(3) 0.52138(12) 0.0317(6) Uani 1 1 d . . . . .
H53A H 0.143872 0.732318 0.560818 0.048 Uiso 1 1 calc R U . . .
H53B H 0.090551 0.696789 0.507028 0.048 Uiso 1 1 calc R U . . .
H53C H 0.171646 0.786993 0.502142 0.048 Uiso 1 1 calc R U . . .
B1 B 0.6933(2) 0.5299(3) 0.62749(13) 0.0274(6) Uani 1 1 d . . . . .
F1 F 0.76384(12) 0.5923(2) 0.60708(8) 0.0416(5) Uani 1 1 d . . . . .
F2 F 0.64504(14) 0.4817(2) 0.58437(9) 0.0508(5) Uani 1 1 d . . . . .
F3 F 0.71819(14) 0.43120(18) 0.66180(9) 0.0463(5) Uani 1 1 d . . . . .
F4 F 0.64448(14) 0.61364(17) 0.65758(9) 0.0429(4) Uani 1 1 d . . . . .
C1S C 0.7211(2) 0.3552(4) 0.4831(2) 0.0576(11) Uani 1 1 d . . . . .
H1SA H 0.713279 0.274984 0.462575 0.069 Uiso 1 1 calc R U . . .
H1SB H 0.682945 0.353468 0.515318 0.069 Uiso 1 1 calc R U . . .
Cl1 Cl 0.69305(6) 0.48188(14) 0.44077(4) 0.0710(4) Uani 1 1 d . . . . .
Cl2 Cl 0.82600(5) 0.36455(7) 0.50590(4) 0.0427(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C26 1.374(3) . ?
N1 C18 1.397(3) . ?
N1 C17 1.418(3) . ?
O1 C2 1.363(3) . ?
O1 C53 1.429(3) . ?
C1 C2 1.381(3) . ?
C1 C10 1.403(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.414(4) . ?
C3 C4 1.367(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.414(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.418(4) . ?
C5 C10 1.441(3) . ?
C6 C7 1.370(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.407(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.388(3) . ?
C8 C11 1.518(3) . ?
C9 C10 1.430(3) . ?
C9 C28 1.478(3) . ?
C11 C12 1.521(3) . ?
C11 C40 1.524(3) . ?
C11 C29 1.530(3) . ?
C12 C13 1.393(3) . ?
C12 C28 1.395(3) . ?
C13 C14 1.388(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.406(3) . ?
C14 H14 0.9500 . ?
C15 C27 1.429(3) . ?
C15 C16 1.444(3) . ?
C16 C17 1.354(3) . ?
C16 C41 1.496(3) . ?
C17 C47 1.496(3) . ?
C18 C19 1.346(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.418(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.408(3) . ?
C20 C25 1.415(3) . ?
C21 C22 1.371(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.410(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.376(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.416(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.444(3) . ?
C26 C27 1.434(3) . ?
C27 C28 1.431(3) . ?
C29 C30 1.386(4) . ?
C29 C34 1.400(4) . ?
C30 C31 1.396(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.391(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.389(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.397(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.466(4) . ?
C35 C36 1.397(4) . ?
C35 C40 1.406(3) . ?
C36 C37 1.392(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.395(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.401(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.379(4) . ?
C39 H39 0.9500 . ?
C41 C46 1.393(4) . ?
C41 C42 1.395(3) . ?
C42 C43 1.394(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.385(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.386(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.387(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.394(4) . ?
C47 C52 1.395(4) . ?
C48 C49 1.390(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.387(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.390(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.392(4) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
B1 F4 1.382(4) . ?
B1 F1 1.387(4) . ?
B1 F3 1.391(4) . ?
B1 F2 1.392(4) . ?
C1S Cl1 1.743(6) . ?
C1S Cl2 1.750(4) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?

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
C26 N1 C18 120.5(2) . . ?
C26 N1 C17 121.1(2) . . ?
C18 N1 C17 118.4(2) . . ?
C2 O1 C53 117.4(2) . . ?
C2 C1 C10 121.5(2) . . ?
C2 C1 H1 119.2 . . ?
C10 C1 H1 119.2 . . ?
O1 C2 C1 115.7(2) . . ?
O1 C2 C3 124.5(2) . . ?
C1 C2 C3 119.8(2) . . ?
C4 C3 C2 119.6(2) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 122.1(2) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
C4 C5 C6 121.7(2) . . ?
C4 C5 C10 117.9(2) . . ?
C6 C5 C10 120.4(2) . . ?
C7 C6 C5 121.4(2) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 118.2(2) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 H7 120.9 . . ?
C9 C8 C7 122.6(2) . . ?
C9 C8 C11 110.9(2) . . ?
C7 C8 C11 126.3(2) . . ?
C8 C9 C10 119.7(2) . . ?
C8 C9 C28 108.1(2) . . ?
C10 C9 C28 132.0(2) . . ?
C1 C10 C9 124.9(2) . . ?
C1 C10 C5 118.5(2) . . ?
C9 C10 C5 116.6(2) . . ?
C8 C11 C12 101.19(19) . . ?
C8 C11 C40 116.9(2) . . ?
C12 C11 C40 114.3(2) . . ?
C8 C11 C29 111.1(2) . . ?
C12 C11 C29 112.36(19) . . ?
C40 C11 C29 101.46(19) . . ?
C13 C12 C28 123.1(2) . . ?
C13 C12 C11 125.9(2) . . ?
C28 C12 C11 110.9(2) . . ?
C14 C13 C12 118.4(2) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C13 C14 C15 120.2(2) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C27 120.8(2) . . ?
C14 C15 C16 121.0(2) . . ?
C27 C15 C16 118.1(2) . . ?
C17 C16 C15 120.2(2) . . ?
C17 C16 C41 120.9(2) . . ?
C15 C16 C41 118.8(2) . . ?
C16 C17 N1 119.8(2) . . ?
C16 C17 C47 123.7(2) . . ?
N1 C17 C47 116.4(2) . . ?
C19 C18 N1 121.6(2) . . ?
C19 C18 H18 119.2 . . ?
N1 C18 H18 119.2 . . ?
C18 C19 C20 120.2(2) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C25 119.9(2) . . ?
C21 C20 C19 121.6(2) . . ?
C25 C20 C19 118.5(2) . . ?
C22 C21 C20 120.1(2) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 120.2(2) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 120.6(2) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 120.0(2) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C20 C25 C24 118.8(2) . . ?
C20 C25 C26 119.2(2) . . ?
C24 C25 C26 122.0(2) . . ?
N1 C26 C27 118.0(2) . . ?
N1 C26 C25 117.8(2) . . ?
C27 C26 C25 124.2(2) . . ?
C15 C27 C28 116.9(2) . . ?
C15 C27 C26 117.4(2) . . ?
C28 C27 C26 125.7(2) . . ?
C12 C28 C27 118.0(2) . . ?
C12 C28 C9 107.7(2) . . ?
C27 C28 C9 134.2(2) . . ?
C30 C29 C34 121.4(2) . . ?
C30 C29 C11 127.9(2) . . ?
C34 C29 C11 110.7(2) . . ?
C29 C30 C31 118.3(2) . . ?
C29 C30 H30 120.8 . . ?
C31 C30 H30 120.8 . . ?
C32 C31 C30 120.6(3) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C33 C32 C31 121.1(2) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 118.6(2) . . ?
C32 C33 H33 120.7 . . ?
C34 C33 H33 120.7 . . ?
C33 C34 C29 119.9(2) . . ?
C33 C34 C35 131.5(2) . . ?
C29 C34 C35 108.5(2) . . ?
C36 C35 C40 120.1(2) . . ?
C36 C35 C34 131.1(2) . . ?
C40 C35 C34 108.8(2) . . ?
C37 C36 C35 118.4(2) . . ?
C37 C36 H36 120.8 . . ?
C35 C36 H36 120.8 . . ?
C36 C37 C38 121.4(2) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 H37 119.3 . . ?
C37 C38 C39 120.1(3) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C40 C39 C38 118.8(2) . . ?
C40 C39 H39 120.6 . . ?
C38 C39 H39 120.6 . . ?
C39 C40 C35 121.2(2) . . ?
C39 C40 C11 128.3(2) . . ?
C35 C40 C11 110.4(2) . . ?
C46 C41 C42 119.9(2) . . ?
C46 C41 C16 119.4(2) . . ?
C42 C41 C16 120.6(2) . . ?
C43 C42 C41 119.6(2) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C44 C43 C42 120.3(2) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 120.1(2) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 C46 120.1(2) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C41 120.0(2) . . ?
C45 C46 H46 120.0 . . ?
C41 C46 H46 120.0 . . ?
C48 C47 C52 120.4(2) . . ?
C48 C47 C17 121.6(2) . . ?
C52 C47 C17 117.9(2) . . ?
C49 C48 C47 119.2(2) . . ?
C49 C48 H48 120.4 . . ?
C47 C48 H48 120.4 . . ?
C50 C49 C48 120.4(2) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C49 C50 C51 120.4(2) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
C50 C51 C52 119.6(2) . . ?
C50 C51 H51 120.2 . . ?
C52 C51 H51 120.2 . . ?
C51 C52 C47 119.9(2) . . ?
C51 C52 H52 120.1 . . ?
C47 C52 H52 120.1 . . ?
O1 C53 H53A 109.5 . . ?
O1 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
O1 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
F4 B1 F1 109.5(2) . . ?
F4 B1 F3 108.6(3) . . ?
F1 B1 F3 110.0(3) . . ?
F4 B1 F2 109.1(3) . . ?
F1 B1 F2 110.1(2) . . ?
F3 B1 F2 109.5(3) . . ?
Cl1 C1S Cl2 112.7(2) . . ?
Cl1 C1S H1SA 109.1 . . ?
Cl2 C1S H1SA 109.1 . . ?
Cl1 C1S H1SB 109.1 . . ?
Cl2 C1S H1SB 109.1 . . ?
H1SA C1S H1SB 107.8 . . ?

_refine_diff_density_max         0.542
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.045



####################################################################### 
# 
# 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_mo_lf21_kotora
_database_code_depnum_ccdc_archive 'CCDC 2373212'
loop_
_audit_author_name
_audit_author_address
'Ivana Cisarova'
;Charles Univerzity
Czech Republic
;
_audit_update_record             
;
2024-07-24 deposited with the CCDC.	2025-01-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H23 N O Si'
_chemical_formula_sum            'C29 H23 N O Si'
_chemical_formula_weight         429.57
_chemical_compound_source        'synthesized by the authors'

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   7.7962(3)
_cell_length_b                   22.1366(8)
_cell_length_c                   13.7791(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.1290(10)
_cell_angle_gamma                90
_cell_volume                     2295.59(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9697
_cell_measurement_theta_min      2.8587
_cell_measurement_theta_max      27.4781

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_F_000             904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.359
_exptl_crystal_size_mid          0.256
_exptl_crystal_size_min          0.174
_exptl_absorpt_coefficient_mu    0.124
_shelx_estimated_absorpt_T_min   0.957
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS  micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTONIII CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            93008
_diffrn_reflns_av_unetI/netI     0.0105
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.859
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5249
_reflns_number_gt                4983
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.16'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0465P)²+1.0080P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5249
_refine_ls_number_parameters     292
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.0979
_refine_ls_wR_factor_gt          0.0964
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.26415(4) 0.65146(2) 0.46118(2) 0.02573(10) Uani 1 1 d . . . . .
O1 O 0.36545(14) 0.37719(4) 0.72781(8) 0.0392(2) Uani 1 1 d . . . . .
N1 N 0.45938(13) 0.69023(4) 0.68258(7) 0.02139(19) Uani 1 1 d . . . . .
C1 C 0.63888(15) 0.61781(5) 0.90657(8) 0.0240(2) Uani 1 1 d . . . . .
H1 H 0.566175 0.639843 0.851966 0.029 Uiso 1 1 calc R U . . .
C2 C 0.73484(18) 0.64854(6) 0.98952(9) 0.0326(3) Uani 1 1 d . . . . .
H2 H 0.728212 0.691352 0.991618 0.039 Uiso 1 1 calc R U . . .
C3 C 0.8434(2) 0.61682(7) 1.07176(10) 0.0405(3) Uani 1 1 d . . . . .
H3 H 0.913810 0.638371 1.127713 0.049 Uiso 1 1 calc R U . . .
C4 C 0.84706(19) 0.55532(7) 1.07087(10) 0.0392(3) Uani 1 1 d . . . . .
H4 H 0.918953 0.534422 1.127143 0.047 Uiso 1 1 calc R U . . .
C5 C 0.74594(17) 0.52175(6) 0.98779(9) 0.0297(3) Uani 1 1 d . . . . .
C6 C 0.73997(19) 0.45773(7) 0.99260(10) 0.0372(3) Uani 1 1 d . . . . .
H6 H 0.810784 0.437342 1.049801 0.045 Uiso 1 1 calc R U . . .
C7 C 0.63401(19) 0.42518(6) 0.91624(10) 0.0350(3) Uani 1 1 d . . . . .
H7 H 0.622517 0.382685 0.921796 0.042 Uiso 1 1 calc R U . . .
C8 C 0.54216(16) 0.45602(5) 0.82911(9) 0.0259(2) Uani 1 1 d . . . . .
C9 C 0.55318(14) 0.51829(5) 0.81646(8) 0.0208(2) Uani 1 1 d . . . . .
C10 C 0.64568(14) 0.55379(5) 0.90040(8) 0.0221(2) Uani 1 1 d . . . . .
C11 C 0.41622(16) 0.42945(5) 0.74010(10) 0.0270(2) Uani 1 1 d . . . . .
C12 C 0.36147(15) 0.48002(5) 0.66759(9) 0.0229(2) Uani 1 1 d . . . . .
C13 C 0.25262(16) 0.47724(5) 0.57157(10) 0.0269(2) Uani 1 1 d . . . . .
H13 H 0.196798 0.440477 0.544980 0.032 Uiso 1 1 calc R U . . .
C14 C 0.22662(15) 0.53001(5) 0.51438(9) 0.0256(2) Uani 1 1 d . . . . .
H14 H 0.145347 0.529558 0.449628 0.031 Uiso 1 1 calc R U . . .
C15 C 0.31675(14) 0.58367(5) 0.54954(8) 0.0206(2) Uani 1 1 d . . . . .
C16 C 0.43605(13) 0.58433(5) 0.64795(8) 0.0177(2) Uani 1 1 d . . . . .
C17 C 0.45029(13) 0.53328(5) 0.70975(8) 0.0188(2) Uani 1 1 d . . . . .
C18 C 0.54689(14) 0.63949(5) 0.67881(7) 0.0174(2) Uani 1 1 d . . . . .
C19 C 0.55574(16) 0.74168(5) 0.71115(9) 0.0248(2) Uani 1 1 d . . . . .
H19 H 0.493062 0.778320 0.712686 0.030 Uiso 1 1 calc R U . . .
C20 C 0.73730(16) 0.74352(5) 0.73767(9) 0.0257(2) Uani 1 1 d . . . . .
H20 H 0.797994 0.780368 0.758873 0.031 Uiso 1 1 calc R U . . .
C21 C 0.83375(15) 0.68996(5) 0.73321(8) 0.0218(2) Uani 1 1 d . . . . .
C22 C 1.02230(16) 0.68758(6) 0.76007(9) 0.0285(3) Uani 1 1 d . . . . .
H22 H 1.089091 0.723200 0.782097 0.034 Uiso 1 1 calc R U . . .
C23 C 1.10820(16) 0.63453(6) 0.75447(10) 0.0312(3) Uani 1 1 d . . . . .
H23 H 1.234368 0.633350 0.774172 0.037 Uiso 1 1 calc R U . . .
C24 C 1.01173(16) 0.58142(6) 0.71976(9) 0.0278(2) Uani 1 1 d . . . . .
H24 H 1.073460 0.545020 0.714839 0.033 Uiso 1 1 calc R U . . .
C25 C 0.82958(15) 0.58190(5) 0.69306(8) 0.0220(2) Uani 1 1 d . . . . .
H25 H 0.765682 0.545959 0.669435 0.026 Uiso 1 1 calc R U . . .
C26 C 0.73626(14) 0.63604(5) 0.70067(8) 0.0182(2) Uani 1 1 d . . . . .
C27 C 0.4646(2) 0.69478(7) 0.45141(10) 0.0378(3) Uani 1 1 d . . . . .
H27A H 0.430785 0.723986 0.396267 0.057 Uiso 1 1 calc R U . . .
H27B H 0.553360 0.666809 0.438223 0.057 Uiso 1 1 calc R U . . .
H27C H 0.514955 0.716264 0.514628 0.057 Uiso 1 1 calc R U . . .
C28 C 0.0943(2) 0.70040(7) 0.49639(11) 0.0399(3) Uani 1 1 d . . . . .
H28A H 0.063539 0.734064 0.448837 0.060 Uiso 1 1 calc R U . . .
H28B H 0.142797 0.716255 0.564447 0.060 Uiso 1 1 calc R U . . .
H28C H -0.012409 0.676508 0.494353 0.060 Uiso 1 1 calc R U . . .
C29 C 0.1613(2) 0.62088(7) 0.33182(10) 0.0399(3) Uani 1 1 d . . . . .
H29A H 0.153187 0.653166 0.282154 0.060 Uiso 1 1 calc R U . . .
H29B H 0.041983 0.605541 0.328549 0.060 Uiso 1 1 calc R U . . .
H29C H 0.234998 0.587999 0.317292 0.060 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
Si1 C27 1.8683(14) . ?
Si1 C28 1.8701(14) . ?
Si1 C29 1.8796(13) . ?
Si1 C15 1.9085(11) . ?
O1 C11 1.2201(15) . ?
N1 C18 1.3222(13) . ?
N1 C19 1.3647(14) . ?
C1 C2 1.3720(16) . ?
C1 C10 1.4217(16) . ?
C1 H1 0.9500 . ?
C2 C3 1.4116(19) . ?
C2 H2 0.9500 . ?
C3 C4 1.362(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.4188(19) . ?
C4 H4 0.9500 . ?
C5 C6 1.4202(19) . ?
C5 C10 1.4397(15) . ?
C6 C7 1.362(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.4040(17) . ?
C7 H7 0.9500 . ?
C8 C9 1.3949(15) . ?
C8 C11 1.4784(18) . ?
C9 C10 1.4283(16) . ?
C9 C17 1.5166(15) . ?
C11 C12 1.4869(16) . ?
C12 C13 1.3741(17) . ?
C12 C17 1.4133(14) . ?
C13 C14 1.3940(17) . ?
C13 H13 0.9500 . ?
C14 C15 1.4007(15) . ?
C14 H14 0.9500 . ?
C15 C16 1.4302(14) . ?
C16 C17 1.4018(14) . ?
C16 C18 1.4921(14) . ?
C18 C26 1.4298(14) . ?
C19 C20 1.3671(17) . ?
C19 H19 0.9500 . ?
C20 C21 1.4139(16) . ?
C20 H20 0.9500 . ?
C21 C22 1.4200(16) . ?
C21 C26 1.4232(14) . ?
C22 C23 1.3640(18) . ?
C22 H22 0.9500 . ?
C23 C24 1.4104(18) . ?
C23 H23 0.9500 . ?
C24 C25 1.3709(16) . ?
C24 H24 0.9500 . ?
C25 C26 1.4199(15) . ?
C25 H25 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
C27 Si1 C28 112.57(7) . . ?
C27 Si1 C29 105.93(7) . . ?
C28 Si1 C29 107.39(7) . . ?
C27 Si1 C15 113.89(6) . . ?
C28 Si1 C15 109.80(6) . . ?
C29 Si1 C15 106.81(6) . . ?
C18 N1 C19 118.00(10) . . ?
C2 C1 C10 121.55(11) . . ?
C2 C1 H1 119.2 . . ?
C10 C1 H1 119.2 . . ?
C1 C2 C3 120.30(13) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 119.98(13) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 121.48(12) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 120.20(12) . . ?
C4 C5 C10 118.87(12) . . ?
C6 C5 C10 120.89(12) . . ?
C7 C6 C5 120.83(12) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 118.33(12) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 H7 120.8 . . ?
C9 C8 C7 123.57(12) . . ?
C9 C8 C11 109.79(10) . . ?
C7 C8 C11 126.59(11) . . ?
C8 C9 C10 118.49(10) . . ?
C8 C9 C17 107.65(10) . . ?
C10 C9 C17 133.80(10) . . ?
C1 C10 C9 125.32(10) . . ?
C1 C10 C5 117.50(11) . . ?
C9 C10 C5 117.09(11) . . ?
O1 C11 C8 127.84(12) . . ?
O1 C11 C12 126.49(12) . . ?
C8 C11 C12 105.67(9) . . ?
C13 C12 C17 123.12(10) . . ?
C13 C12 C11 127.59(10) . . ?
C17 C12 C11 109.15(10) . . ?
C12 C13 C14 117.96(10) . . ?
C12 C13 H13 121.0 . . ?
C14 C13 H13 121.0 . . ?
C13 C14 C15 121.96(10) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C14 C15 C16 118.69(10) . . ?
C14 C15 Si1 116.19(8) . . ?
C16 C15 Si1 125.10(8) . . ?
C17 C16 C15 119.76(9) . . ?
C17 C16 C18 122.57(9) . . ?
C15 C16 C18 117.62(9) . . ?
C16 C17 C12 118.05(10) . . ?
C16 C17 C9 134.70(9) . . ?
C12 C17 C9 107.12(9) . . ?
N1 C18 C26 123.51(9) . . ?
N1 C18 C16 116.10(9) . . ?
C26 C18 C16 120.38(9) . . ?
N1 C19 C20 123.75(10) . . ?
N1 C19 H19 118.1 . . ?
C20 C19 H19 118.1 . . ?
C19 C20 C21 119.26(10) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C20 C21 C22 123.08(10) . . ?
C20 C21 C26 118.07(10) . . ?
C22 C21 C26 118.84(10) . . ?
C23 C22 C21 120.48(11) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 120.71(11) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C25 C24 C23 120.52(11) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 120.10(10) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 119.29(10) . . ?
C25 C26 C18 123.39(9) . . ?
C21 C26 C18 117.31(9) . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

_refine_diff_density_max         0.326
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.039



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cu_lf38_2a_kotora_sq
_database_code_depnum_ccdc_archive 'CCDC 2373210'
loop_
_audit_author_name
_audit_author_address
'Ivana Cisarova'
;Charles Univerzity
Czech Republic
;
_audit_update_record             
;
2024-07-24 deposited with the CCDC.	2025-01-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H27.98 B Br0.02 N,C40 H27.95 B Br0.05 N'
_chemical_formula_sum            'C80 H55.93 B2 Br0.07 N2 O0'
_chemical_formula_weight         1072.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   25.5585(7)
_cell_length_b                   9.9428(3)
_cell_length_c                   24.0807(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.408(2)
_cell_angle_gamma                90
_cell_volume                     6117.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9889
_cell_measurement_theta_min      3.4596
_cell_measurement_theta_max      66.7084

_exptl_crystal_description       bar
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_F_000             2249
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.429
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.038
_exptl_absorpt_coefficient_mu    0.552
_shelx_estimated_absorpt_T_min   0.798
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I\mS  micro-focus sealed tube'
_diffrn_radiation_monochromator  'Helios Cu  multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTONIII CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65917
_diffrn_reflns_av_unetI/netI     0.1031
_diffrn_reflns_av_R_equivalents  0.1591
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.729
_diffrn_reflns_theta_max         66.844
_diffrn_reflns_theta_full        66.844
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             10814
_reflns_number_gt                6707
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.16'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0619P)²+0.0327P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10814
_refine_ls_number_parameters     781
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_ref         0.1413
_refine_ls_wR_factor_gt          0.1224
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1A Br 0.9161(6) 0.4664(14) 0.6004(5) 0.028(6) Uani 0.0180(11) 1 d . U P A 2
B1A B 0.91073(12) 0.9799(3) 0.26746(10) 0.0255(7) Uani 1 1 d . . . . .
N1A N 0.90150(8) 0.8195(2) 0.26070(7) 0.0242(5) Uani 1 1 d . . . . .
C1A C 0.94446(9) 0.5545(2) 0.39507(9) 0.0242(6) Uani 1 1 d . . . . .
H1A H 0.945442 0.613240 0.363992 0.029 Uiso 1 1 calc R U . . .
C2A C 0.96595(10) 0.4284(3) 0.39135(10) 0.0287(6) Uani 1 1 d . . . . .
H2A H 0.981231 0.400567 0.357656 0.034 Uiso 1 1 calc R U . . .
C3A C 0.96558(10) 0.3400(3) 0.43683(10) 0.0302(6) Uani 1 1 d . . . . .
H3A H 0.979047 0.251403 0.433335 0.036 Uiso 1 1 calc R U . . .
C4A C 0.94585(10) 0.3817(3) 0.48603(10) 0.0293(6) Uani 1 1 d . . . . .
H4A H 0.946672 0.322255 0.516936 0.035 Uiso 1 1 calc R U . . .
C5A C 0.92417(9) 0.5116(2) 0.49194(9) 0.0245(6) Uani 1 1 d . . . . .
C6A C 0.90782(10) 0.5584(3) 0.54448(9) 0.0267(6) Uani 1 1 d . . . . .
H6A H 0.909563 0.499598 0.575571 0.032 Uiso 0.9820(11) 1 calc R U P A 1
C7A C 0.88967(9) 0.6863(3) 0.55110(9) 0.0268(6) Uani 1 1 d . . . . .
H7A H 0.880732 0.718111 0.586833 0.032 Uiso 1 1 calc R U . . .
C8A C 0.88435(9) 0.7706(2) 0.50426(8) 0.0228(5) Uani 1 1 d . . . . .
C9A C 0.89652(9) 0.7269(2) 0.45125(8) 0.0213(5) Uani 1 1 d . . . . .
C10A C 0.92094(9) 0.5984(2) 0.44431(9) 0.0227(5) Uani 1 1 d . . . . .
C11A C 0.86811(9) 0.9159(2) 0.50430(8) 0.0233(5) Uani 1 1 d . . . . .
C12A C 0.87610(9) 0.9541(2) 0.44383(8) 0.0220(5) Uani 1 1 d . . . . .
C13A C 0.87570(9) 1.0821(2) 0.42130(9) 0.0248(6) Uani 1 1 d . . . . .
H13A H 0.867132 1.157571 0.443477 0.030 Uiso 1 1 calc R U . . .
C14A C 0.88799(9) 1.0989(3) 0.36581(9) 0.0262(6) Uani 1 1 d . . . . .
H14A H 0.892318 1.187021 0.351380 0.031 Uiso 1 1 calc R U . . .
C15A C 0.89402(9) 0.9885(2) 0.33120(9) 0.0232(5) Uani 1 1 d . . . . .
C16A C 0.88779(9) 0.8575(2) 0.35360(8) 0.0204(5) Uani 1 1 d . . . . .
C17A C 0.88617(9) 0.8394(2) 0.41188(8) 0.0189(5) Uani 1 1 d . . . . .
C18A C 0.88382(9) 0.7617(2) 0.30711(8) 0.0223(5) Uani 1 1 d . . . . .
C19A C 0.90413(10) 0.7496(3) 0.21203(9) 0.0293(6) Uani 1 1 d . . . . .
H19A H 0.918191 0.792065 0.180358 0.035 Uiso 1 1 calc R U . . .
C20A C 0.88713(10) 0.6213(3) 0.20804(9) 0.0308(6) Uani 1 1 d . . . . .
H20A H 0.891597 0.572221 0.174626 0.037 Uiso 1 1 calc R U . . .
C21A C 0.86257(10) 0.5596(3) 0.25380(9) 0.0269(6) Uani 1 1 d . . . . .
C22A C 0.83994(11) 0.4306(3) 0.25073(10) 0.0328(6) Uani 1 1 d . . . . .
H22A H 0.843071 0.379166 0.217720 0.039 Uiso 1 1 calc R U . . .
C23A C 0.81364(10) 0.3782(3) 0.29424(10) 0.0347(6) Uani 1 1 d . . . . .
H23A H 0.799613 0.289839 0.291878 0.042 Uiso 1 1 calc R U . . .
C24A C 0.80727(10) 0.4551(3) 0.34272(10) 0.0317(6) Uani 1 1 d . . . . .
H24A H 0.787180 0.420116 0.372095 0.038 Uiso 1 1 calc R U . . .
C25A C 0.82956(9) 0.5789(3) 0.34797(9) 0.0258(6) Uani 1 1 d . . . . .
H25A H 0.825347 0.629150 0.381115 0.031 Uiso 1 1 calc R U . . .
C26A C 0.85899(9) 0.6331(2) 0.30423(8) 0.0235(5) Uani 1 1 d . . . . .
C27A C 0.81151(9) 0.9433(2) 0.52052(8) 0.0235(6) Uani 1 1 d . . . . .
C28A C 0.76637(10) 0.8788(3) 0.50293(9) 0.0283(6) Uani 1 1 d . . . . .
H28A H 0.767882 0.804227 0.478352 0.034 Uiso 1 1 calc R U . . .
C29A C 0.71861(10) 0.9246(3) 0.52171(9) 0.0327(6) Uani 1 1 d . . . . .
H29A H 0.687161 0.881437 0.509657 0.039 Uiso 1 1 calc R U . . .
C30A C 0.71649(11) 1.0329(3) 0.55798(10) 0.0349(7) Uani 1 1 d . . . . .
H30A H 0.683531 1.064098 0.570070 0.042 Uiso 1 1 calc R U . . .
C31A C 0.76205(10) 1.0962(3) 0.57676(9) 0.0298(6) Uani 1 1 d . . . . .
H31A H 0.760436 1.169808 0.601792 0.036 Uiso 1 1 calc R U . . .
C32A C 0.80978(9) 1.0505(2) 0.55856(8) 0.0235(6) Uani 1 1 d . . . . .
C33A C 0.86356(9) 1.0894(2) 0.57340(8) 0.0226(5) Uani 1 1 d . . . . .
C34A C 0.88305(10) 1.1857(2) 0.61127(8) 0.0274(6) Uani 1 1 d . . . . .
H34A H 0.860047 1.245583 0.629383 0.033 Uiso 1 1 calc R U . . .
C35A C 0.93643(10) 1.1914(3) 0.62156(9) 0.0290(6) Uani 1 1 d . . . . .
H35A H 0.950066 1.255099 0.647529 0.035 Uiso 1 1 calc R U . . .
C36A C 0.97050(11) 1.1060(3) 0.59475(9) 0.0304(6) Uani 1 1 d . . . . .
H36A H 1.007005 1.110682 0.602969 0.036 Uiso 1 1 calc R U . . .
C37A C 0.95142(10) 1.0135(3) 0.55581(9) 0.0260(6) Uani 1 1 d . . . . .
H37A H 0.974646 0.956008 0.536759 0.031 Uiso 1 1 calc R U . . .
C38A C 0.89827(9) 1.0068(2) 0.54547(8) 0.0228(6) Uani 1 1 d . . . . .
C39A C 0.87264(11) 1.0548(3) 0.22255(9) 0.0328(6) Uani 1 1 d . . . . .
H39A H 0.875399 1.152396 0.227535 0.049 Uiso 1 1 calc R U . . .
H39B H 0.836394 1.026515 0.228006 0.049 Uiso 1 1 calc R U . . .
H39C H 0.883050 1.030873 0.184921 0.049 Uiso 1 1 calc R U . . .
C40A C 0.97160(11) 1.0175(3) 0.25967(10) 0.0375(7) Uani 1 1 d . . . . .
H40A H 0.977077 1.112997 0.268120 0.056 Uiso 1 1 calc R U . . .
H40B H 0.981256 0.999708 0.221231 0.056 Uiso 1 1 calc R U . . .
H40C H 0.993387 0.962752 0.284935 0.056 Uiso 1 1 calc R U . . .
Br1B Br 0.5710(2) 0.0656(6) 0.5873(2) 0.045(2) Uani 0.0510(12) 1 d . U P B 2
N1B N 0.67291(8) 0.3634(2) 0.24727(7) 0.0291(5) Uani 1 1 d . . . . .
B1B B 0.65872(13) 0.5214(3) 0.24660(11) 0.0335(7) Uani 1 1 d . . . . .
C1B C 0.58907(10) 0.1149(3) 0.36649(10) 0.0294(6) Uani 1 1 d . . . . .
H1B H 0.597883 0.167986 0.335280 0.035 Uiso 1 1 calc R U . . .
C2B C 0.56557(11) -0.0075(3) 0.35835(11) 0.0390(7) Uani 1 1 d . . . . .
H2B H 0.557938 -0.038226 0.321682 0.047 Uiso 1 1 calc R U . . .
C3B C 0.55271(12) -0.0876(3) 0.40398(11) 0.0447(7) Uani 1 1 d . . . . .
H3B H 0.538097 -0.174442 0.397986 0.054 Uiso 1 1 calc R U . . .
C4B C 0.56096(11) -0.0423(3) 0.45653(11) 0.0390(7) Uani 1 1 d . . . . .
H4B H 0.551332 -0.097061 0.486945 0.047 Uiso 1 1 calc R U . . .
C5B C 0.58372(10) 0.0856(3) 0.46685(10) 0.0290(6) Uani 1 1 d . . . . .
C6B C 0.58748(10) 0.1381(3) 0.52152(10) 0.0307(6) Uani 1 1 d . . . . .
H6B H 0.577310 0.083837 0.551898 0.037 Uiso 0.9490(12) 1 calc R U P B 1
C7B C 0.60557(9) 0.2658(3) 0.53120(9) 0.0277(6) Uani 1 1 d . . . . .
H7B H 0.606266 0.302335 0.567668 0.033 Uiso 1 1 calc R U . . .
C8B C 0.62303(9) 0.3415(2) 0.48623(9) 0.0227(5) Uani 1 1 d . . . . .
C9B C 0.62383(9) 0.2918(2) 0.43235(9) 0.0232(5) Uani 1 1 d . . . . .
C10B C 0.60046(9) 0.1636(2) 0.42073(9) 0.0254(6) Uani 1 1 d . . . . .
C11B C 0.64139(9) 0.4867(3) 0.48855(9) 0.0255(6) Uani 1 1 d . . . . .
C12B C 0.64708(9) 0.5178(3) 0.42724(9) 0.0246(6) Uani 1 1 d . . . . .
C13B C 0.65247(10) 0.6434(3) 0.40315(10) 0.0300(6) Uani 1 1 d . . . . .
H13B H 0.655424 0.721722 0.425613 0.036 Uiso 1 1 calc R U . . .
C14B C 0.65350(10) 0.6532(3) 0.34549(10) 0.0308(6) Uani 1 1 d . . . . .
H14B H 0.651864 0.739011 0.328222 0.037 Uiso 1 1 calc R U . . .
C15B C 0.65694(10) 0.5373(3) 0.31287(9) 0.0276(6) Uani 1 1 d . . . . .
C16B C 0.65723(9) 0.4088(2) 0.33912(9) 0.0249(6) Uani 1 1 d . . . . .
C17B C 0.64445(9) 0.3985(2) 0.39557(9) 0.0236(5) Uani 1 1 d . . . . .
C18B C 0.67467(9) 0.3095(3) 0.29853(9) 0.0263(6) Uani 1 1 d . . . . .
C19B C 0.68587(11) 0.2906(3) 0.20154(9) 0.0356(7) Uani 1 1 d . . . . .
H19B H 0.682754 0.331193 0.165909 0.043 Uiso 1 1 calc R U . . .
C20B C 0.70300(11) 0.1624(3) 0.20556(10) 0.0360(7) Uani 1 1 d . . . . .
H20B H 0.709737 0.111940 0.173013 0.043 Uiso 1 1 calc R U . . .
C21B C 0.71087(10) 0.1037(3) 0.25893(9) 0.0302(6) Uani 1 1 d . . . . .
C22B C 0.73352(11) -0.0253(3) 0.26582(11) 0.0351(6) Uani 1 1 d . . . . .
H22B H 0.740315 -0.079061 0.234197 0.042 Uiso 1 1 calc R U . . .
C23B C 0.74554(11) -0.0723(3) 0.31737(11) 0.0371(7) Uani 1 1 d . . . . .
H23B H 0.760646 -0.159091 0.321604 0.045 Uiso 1 1 calc R U . . .
C24B C 0.73593(10) 0.0059(3) 0.36463(10) 0.0361(7) Uani 1 1 d . . . . .
H24B H 0.745942 -0.026976 0.400378 0.043 Uiso 1 1 calc R U . . .
C25B C 0.71221(10) 0.1292(3) 0.35962(9) 0.0290(6) Uani 1 1 d . . . . .
H25B H 0.705418 0.180587 0.391914 0.035 Uiso 1 1 calc R U . . .
C26B C 0.69788(9) 0.1800(2) 0.30671(9) 0.0251(6) Uani 1 1 d . . . . .
C27B C 0.69276(10) 0.5009(3) 0.52202(9) 0.0275(6) Uani 1 1 d . . . . .
C28B C 0.73952(10) 0.4348(3) 0.51387(10) 0.0337(6) Uani 1 1 d . . . . .
H28B H 0.743091 0.374055 0.483740 0.040 Uiso 1 1 calc R U . . .
C29B C 0.78133(11) 0.4590(3) 0.55076(11) 0.0394(7) Uani 1 1 d . . . . .
H29B H 0.813723 0.414093 0.545990 0.047 Uiso 1 1 calc R U . . .
C30B C 0.77577(11) 0.5487(3) 0.59452(10) 0.0358(7) Uani 1 1 d . . . . .
H30B H 0.804651 0.565105 0.619174 0.043 Uiso 1 1 calc R U . . .
C31B C 0.72925(10) 0.6140(3) 0.60272(9) 0.0328(6) Uani 1 1 d . . . . .
H31B H 0.725895 0.675229 0.632714 0.039 Uiso 1 1 calc R U . . .
C32B C 0.68701(10) 0.5893(3) 0.56643(9) 0.0273(6) Uani 1 1 d . . . . .
C33B C 0.63284(10) 0.6382(3) 0.56553(9) 0.0274(6) Uani 1 1 d . . . . .
C34B C 0.60696(11) 0.7248(3) 0.60119(10) 0.0354(7) Uani 1 1 d . . . . .
H34B H 0.625232 0.765992 0.631513 0.043 Uiso 1 1 calc R U . . .
C35B C 0.55446(11) 0.7496(3) 0.59177(10) 0.0369(7) Uani 1 1 d . . . . .
H35B H 0.536337 0.807301 0.616175 0.044 Uiso 1 1 calc R U . . .
C36B C 0.52756(10) 0.6909(3) 0.54679(10) 0.0315(6) Uani 1 1 d . . . . .
H36B H 0.491331 0.708777 0.540942 0.038 Uiso 1 1 calc R U . . .
C37B C 0.55333(10) 0.6068(3) 0.51063(9) 0.0276(6) Uani 1 1 d . . . . .
H37B H 0.535228 0.568371 0.479555 0.033 Uiso 1 1 calc R U . . .
C38B C 0.60577(10) 0.5796(2) 0.52047(9) 0.0246(6) Uani 1 1 d . . . . .
C39B C 0.70453(11) 0.6038(3) 0.21729(10) 0.0374(7) Uani 1 1 d . . . . .
H39D H 0.697440 0.700398 0.219944 0.056 Uiso 1 1 calc R U . . .
H39E H 0.705972 0.577706 0.178115 0.056 Uiso 1 1 calc R U . . .
H39F H 0.738114 0.583470 0.235943 0.056 Uiso 1 1 calc R U . . .
C40B C 0.60119(12) 0.5386(3) 0.21694(11) 0.0437(7) Uani 1 1 d . . . . .
H40D H 0.589403 0.631857 0.220904 0.066 Uiso 1 1 calc R U . . .
H40E H 0.576317 0.478189 0.234633 0.066 Uiso 1 1 calc R U . . .
H40F H 0.603229 0.516240 0.177418 0.066 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
Br1A C6A 1.636(12) . ?
B1A C15A 1.606(3) . ?
B1A C40A 1.615(4) . ?
B1A C39A 1.619(4) . ?
B1A N1A 1.620(3) . ?
N1A C18A 1.344(3) . ?
N1A C19A 1.366(3) . ?
C1A C2A 1.373(3) . ?
C1A C10A 1.412(3) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.405(3) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.363(3) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.414(4) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.421(3) . ?
C5A C10A 1.436(3) . ?
C6A C7A 1.364(3) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.409(3) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.391(3) . ?
C8A C11A 1.503(3) . ?
C9A C10A 1.433(3) . ?
C9A C17A 1.486(3) . ?
C11A C12A 1.523(3) . ?
C11A C27A 1.532(3) . ?
C11A C38A 1.535(3) . ?
C12A C13A 1.383(3) . ?
C12A C17A 1.403(3) . ?
C13A C14A 1.390(3) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.389(3) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.420(3) . ?
C16A C17A 1.417(3) . ?
C16A C18A 1.471(3) . ?
C18A C26A 1.428(3) . ?
C19A C20A 1.351(4) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.421(3) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.408(4) . ?
C21A C26A 1.422(3) . ?
C22A C23A 1.362(4) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.408(3) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.361(3) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.416(3) . ?
C25A H25A 0.9500 . ?
C27A C28A 1.378(3) . ?
C27A C32A 1.407(3) . ?
C28A C29A 1.389(4) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.389(4) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.389(4) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.383(3) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.464(3) . ?
C33A C38A 1.394(3) . ?
C33A C34A 1.405(3) . ?
C34A C35A 1.382(3) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.387(4) . ?
C35A H35A 0.9500 . ?
C36A C37A 1.394(3) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.376(3) . ?
C37A H37A 0.9500 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
Br1B C6B 1.799(6) . ?
N1B C18B 1.346(3) . ?
N1B C19B 1.366(3) . ?
N1B B1B 1.612(4) . ?
B1B C15B 1.605(4) . ?
B1B C39B 1.606(4) . ?
B1B C40B 1.628(4) . ?
C1B C2B 1.369(4) . ?
C1B C10B 1.417(3) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.403(4) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.355(4) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.418(4) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.417(3) . ?
C5B C10B 1.429(3) . ?
C6B C7B 1.370(4) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.400(3) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.389(3) . ?
C8B C11B 1.519(3) . ?
C9B C10B 1.432(3) . ?
C9B C17B 1.487(3) . ?
C11B C12B 1.519(3) . ?
C11B C38B 1.519(3) . ?
C11B C27B 1.530(3) . ?
C12B C13B 1.385(3) . ?
C12B C17B 1.411(3) . ?
C13B C14B 1.393(3) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.398(3) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.425(3) . ?
C16B C17B 1.410(3) . ?
C16B C18B 1.467(3) . ?
C18B C26B 1.429(3) . ?
C19B C20B 1.350(4) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.422(3) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.415(4) . ?
C21B C26B 1.424(3) . ?
C22B C23B 1.355(4) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.405(4) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.372(4) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.411(3) . ?
C25B H25B 0.9500 . ?
C27B C28B 1.382(4) . ?
C27B C32B 1.395(3) . ?
C28B C29B 1.394(4) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.391(4) . ?
C29B H29B 0.9500 . ?
C30B C31B 1.373(4) . ?
C30B H30B 0.9500 . ?
C31B C32B 1.394(3) . ?
C31B H31B 0.9500 . ?
C32B C33B 1.467(4) . ?
C33B C34B 1.394(3) . ?
C33B C38B 1.400(3) . ?
C34B C35B 1.378(4) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.396(4) . ?
C35B H35B 0.9500 . ?
C36B C37B 1.386(3) . ?
C36B H36B 0.9500 . ?
C37B C38B 1.382(3) . ?
C37B H37B 0.9500 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 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
C15A B1A C40A 112.22(19) . . ?
C15A B1A C39A 116.4(2) . . ?
C40A B1A C39A 112.4(2) . . ?
C15A B1A N1A 96.14(17) . . ?
C40A B1A N1A 110.8(2) . . ?
C39A B1A N1A 107.59(19) . . ?
C18A N1A C19A 121.4(2) . . ?
C18A N1A B1A 112.82(18) . . ?
C19A N1A B1A 125.24(18) . . ?
C2A C1A C10A 121.1(2) . . ?
C2A C1A H1A 119.4 . . ?
C10A C1A H1A 119.4 . . ?
C1A C2A C3A 120.7(2) . . ?
C1A C2A H2A 119.7 . . ?
C3A C2A H2A 119.7 . . ?
C4A C3A C2A 119.8(2) . . ?
C4A C3A H3A 120.1 . . ?
C2A C3A H3A 120.1 . . ?
C3A C4A C5A 121.3(2) . . ?
C3A C4A H4A 119.4 . . ?
C5A C4A H4A 119.4 . . ?
C4A C5A C6A 120.9(2) . . ?
C4A C5A C10A 118.9(2) . . ?
C6A C5A C10A 120.1(2) . . ?
C7A C6A C5A 121.2(2) . . ?
C7A C6A Br1A 117.5(6) . . ?
C5A C6A Br1A 120.9(6) . . ?
C7A C6A H6A 119.4 . . ?
C5A C6A H6A 119.4 . . ?
C6A C7A C8A 119.2(2) . . ?
C6A C7A H7A 120.4 . . ?
C8A C7A H7A 120.4 . . ?
C9A C8A C7A 122.0(2) . . ?
C9A C8A C11A 111.66(19) . . ?
C7A C8A C11A 126.3(2) . . ?
C8A C9A C10A 119.6(2) . . ?
C8A C9A C17A 108.0(2) . . ?
C10A C9A C17A 131.91(19) . . ?
C1A C10A C9A 124.7(2) . . ?
C1A C10A C5A 117.9(2) . . ?
C9A C10A C5A 117.3(2) . . ?
C8A C11A C12A 101.27(18) . . ?
C8A C11A C27A 115.7(2) . . ?
C12A C11A C27A 110.41(18) . . ?
C8A C11A C38A 115.61(19) . . ?
C12A C11A C38A 113.16(19) . . ?
C27A C11A C38A 101.12(18) . . ?
C13A C12A C17A 122.1(2) . . ?
C13A C12A C11A 127.2(2) . . ?
C17A C12A C11A 110.6(2) . . ?
C12A C13A C14A 119.2(2) . . ?
C12A C13A H13A 120.4 . . ?
C14A C13A H13A 120.4 . . ?
C15A C14A C13A 120.8(2) . . ?
C15A C14A H14A 119.6 . . ?
C13A C14A H14A 119.6 . . ?
C14A C15A C16A 118.8(2) . . ?
C14A C15A B1A 130.7(2) . . ?
C16A C15A B1A 110.4(2) . . ?
C17A C16A C15A 119.9(2) . . ?
C17A C16A C18A 132.0(2) . . ?
C15A C16A C18A 108.11(18) . . ?
C12A C17A C16A 116.8(2) . . ?
C12A C17A C9A 107.11(18) . . ?
C16A C17A C9A 135.9(2) . . ?
N1A C18A C26A 119.99(19) . . ?
N1A C18A C16A 109.8(2) . . ?
C26A C18A C16A 129.7(2) . . ?
C20A C19A N1A 121.3(2) . . ?
C20A C19A H19A 119.4 . . ?
N1A C19A H19A 119.4 . . ?
C19A C20A C21A 120.0(2) . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C22A C21A C20A 122.8(2) . . ?
C22A C21A C26A 118.6(2) . . ?
C20A C21A C26A 118.6(2) . . ?
C23A C22A C21A 121.2(2) . . ?
C23A C22A H22A 119.4 . . ?
C21A C22A H22A 119.4 . . ?
C22A C23A C24A 120.0(3) . . ?
C22A C23A H23A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C25A C24A C23A 120.7(2) . . ?
C25A C24A H24A 119.6 . . ?
C23A C24A H24A 119.6 . . ?
C24A C25A C26A 120.3(2) . . ?
C24A C25A H25A 119.9 . . ?
C26A C25A H25A 119.9 . . ?
C25A C26A C21A 119.1(2) . . ?
C25A C26A C18A 123.3(2) . . ?
C21A C26A C18A 117.6(2) . . ?
C28A C27A C32A 120.9(2) . . ?
C28A C27A C11A 128.9(2) . . ?
C32A C27A C11A 110.2(2) . . ?
C27A C28A C29A 118.9(2) . . ?
C27A C28A H28A 120.5 . . ?
C29A C28A H28A 120.5 . . ?
C30A C29A C28A 120.5(2) . . ?
C30A C29A H29A 119.8 . . ?
C28A C29A H29A 119.8 . . ?
C29A C30A C31A 120.7(2) . . ?
C29A C30A H30A 119.6 . . ?
C31A C30A H30A 119.6 . . ?
C32A C31A C30A 119.1(2) . . ?
C32A C31A H31A 120.4 . . ?
C30A C31A H31A 120.4 . . ?
C31A C32A C27A 119.8(2) . . ?
C31A C32A C33A 131.8(2) . . ?
C27A C32A C33A 108.3(2) . . ?
C38A C33A C34A 119.7(2) . . ?
C38A C33A C32A 109.4(2) . . ?
C34A C33A C32A 130.9(2) . . ?
C35A C34A C33A 118.5(2) . . ?
C35A C34A H34A 120.8 . . ?
C33A C34A H34A 120.8 . . ?
C34A C35A C36A 121.3(2) . . ?
C34A C35A H35A 119.3 . . ?
C36A C35A H35A 119.3 . . ?
C35A C36A C37A 120.3(2) . . ?
C35A C36A H36A 119.9 . . ?
C37A C36A H36A 119.9 . . ?
C38A C37A C36A 118.7(2) . . ?
C38A C37A H37A 120.6 . . ?
C36A C37A H37A 120.6 . . ?
C37A C38A C33A 121.4(2) . . ?
C37A C38A C11A 128.5(2) . . ?
C33A C38A C11A 110.1(2) . . ?
B1A C39A H39A 109.5 . . ?
B1A C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
B1A C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
B1A C40A H40A 109.5 . . ?
B1A C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
B1A C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C18B N1B C19B 121.7(2) . . ?
C18B N1B B1B 113.58(19) . . ?
C19B N1B B1B 124.6(2) . . ?
C15B B1B C39B 115.2(2) . . ?
C15B B1B N1B 95.62(18) . . ?
C39B B1B N1B 109.6(2) . . ?
C15B B1B C40B 112.2(2) . . ?
C39B B1B C40B 114.4(2) . . ?
N1B B1B C40B 107.9(2) . . ?
C2B C1B C10B 121.0(2) . . ?
C2B C1B H1B 119.5 . . ?
C10B C1B H1B 119.5 . . ?
C1B C2B C3B 120.2(2) . . ?
C1B C2B H2B 119.9 . . ?
C3B C2B H2B 119.9 . . ?
C4B C3B C2B 120.6(3) . . ?
C4B C3B H3B 119.7 . . ?
C2B C3B H3B 119.7 . . ?
C3B C4B C5B 121.1(2) . . ?
C3B C4B H4B 119.5 . . ?
C5B C4B H4B 119.5 . . ?
C6B C5B C4B 120.7(2) . . ?
C6B C5B C10B 120.5(2) . . ?
C4B C5B C10B 118.7(2) . . ?
C7B C6B C5B 121.0(2) . . ?
C7B C6B Br1B 107.9(3) . . ?
C5B C6B Br1B 131.2(3) . . ?
C7B C6B H6B 119.5 . . ?
C5B C6B H6B 119.5 . . ?
C6B C7B C8B 118.6(2) . . ?
C6B C7B H7B 120.7 . . ?
C8B C7B H7B 120.7 . . ?
C9B C8B C7B 122.9(2) . . ?
C9B C8B C11B 111.14(19) . . ?
C7B C8B C11B 125.9(2) . . ?
C8B C9B C10B 118.9(2) . . ?
C8B C9B C17B 108.4(2) . . ?
C10B C9B C17B 132.1(2) . . ?
C1B C10B C5B 118.2(2) . . ?
C1B C10B C9B 124.0(2) . . ?
C5B C10B C9B 117.6(2) . . ?
C12B C11B C38B 116.2(2) . . ?
C12B C11B C8B 101.24(18) . . ?
C38B C11B C8B 114.1(2) . . ?
C12B C11B C27B 113.07(19) . . ?
C38B C11B C27B 101.22(19) . . ?
C8B C11B C27B 111.6(2) . . ?
C13B C12B C17B 122.4(2) . . ?
C13B C12B C11B 127.1(2) . . ?
C17B C12B C11B 110.5(2) . . ?
C12B C13B C14B 119.0(2) . . ?
C12B C13B H13B 120.5 . . ?
C14B C13B H13B 120.5 . . ?
C13B C14B C15B 120.4(2) . . ?
C13B C14B H14B 119.8 . . ?
C15B C14B H14B 119.8 . . ?
C14B C15B C16B 119.3(2) . . ?
C14B C15B B1B 130.0(2) . . ?
C16B C15B B1B 110.7(2) . . ?
C17B C16B C15B 119.6(2) . . ?
C17B C16B C18B 132.4(2) . . ?
C15B C16B C18B 107.86(19) . . ?
C16B C17B C12B 116.8(2) . . ?
C16B C17B C9B 136.1(2) . . ?
C12B C17B C9B 106.92(19) . . ?
N1B C18B C26B 119.3(2) . . ?
N1B C18B C16B 109.8(2) . . ?
C26B C18B C16B 130.3(2) . . ?
C20B C19B N1B 121.8(2) . . ?
C20B C19B H19B 119.1 . . ?
N1B C19B H19B 119.1 . . ?
C19B C20B C21B 119.4(2) . . ?
C19B C20B H20B 120.3 . . ?
C21B C20B H20B 120.3 . . ?
C22B C21B C20B 121.8(2) . . ?
C22B C21B C26B 119.4(2) . . ?
C20B C21B C26B 118.7(2) . . ?
C23B C22B C21B 120.2(2) . . ?
C23B C22B H22B 119.9 . . ?
C21B C22B H22B 119.9 . . ?
C22B C23B C24B 120.8(3) . . ?
C22B C23B H23B 119.6 . . ?
C24B C23B H23B 119.6 . . ?
C25B C24B C23B 120.6(2) . . ?
C25B C24B H24B 119.7 . . ?
C23B C24B H24B 119.7 . . ?
C24B C25B C26B 120.3(2) . . ?
C24B C25B H25B 119.9 . . ?
C26B C25B H25B 119.9 . . ?
C25B C26B C21B 118.6(2) . . ?
C25B C26B C18B 123.0(2) . . ?
C21B C26B C18B 118.2(2) . . ?
C28B C27B C32B 121.1(2) . . ?
C28B C27B C11B 128.0(2) . . ?
C32B C27B C11B 110.9(2) . . ?
C27B C28B C29B 118.7(2) . . ?
C27B C28B H28B 120.7 . . ?
C29B C28B H28B 120.7 . . ?
C30B C29B C28B 120.2(3) . . ?
C30B C29B H29B 119.9 . . ?
C28B C29B H29B 119.9 . . ?
C31B C30B C29B 121.1(2) . . ?
C31B C30B H30B 119.4 . . ?
C29B C30B H30B 119.4 . . ?
C30B C31B C32B 119.1(2) . . ?
C30B C31B H31B 120.4 . . ?
C32B C31B H31B 120.5 . . ?
C31B C32B C27B 119.8(2) . . ?
C31B C32B C33B 131.8(2) . . ?
C27B C32B C33B 108.3(2) . . ?
C34B C33B C38B 120.1(2) . . ?
C34B C33B C32B 131.1(2) . . ?
C38B C33B C32B 108.8(2) . . ?
C35B C34B C33B 119.0(2) . . ?
C35B C34B H34B 120.5 . . ?
C33B C34B H34B 120.5 . . ?
C34B C35B C36B 120.8(2) . . ?
C34B C35B H35B 119.6 . . ?
C36B C35B H35B 119.6 . . ?
C37B C36B C35B 120.5(2) . . ?
C37B C36B H36B 119.8 . . ?
C35B C36B H36B 119.8 . . ?
C38B C37B C36B 119.0(2) . . ?
C38B C37B H37B 120.5 . . ?
C36B C37B H37B 120.5 . . ?
C37B C38B C33B 120.7(2) . . ?
C37B C38B C11B 128.5(2) . . ?
C33B C38B C11B 110.8(2) . . ?
B1B C39B H39D 109.5 . . ?
B1B C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
B1B C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
B1B C40B H40D 109.5 . . ?
B1B C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
B1B C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?

_refine_diff_density_max         0.248
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.048




####################################################################### 
# 
# 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_mo_lf35_kotora
_database_code_depnum_ccdc_archive 'CCDC 2373211'
loop_
_audit_author_name
_audit_author_address
'Ivana Cisarova'
;Charles Univerzity
Czech Republic
;
_audit_update_record             
;
2024-07-24 deposited with the CCDC.	2025-01-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '3(C43 H29 N O2 Pt), C5 H12'
_chemical_formula_sum            'C134 H99 N3 O6 Pt3'
_chemical_formula_weight         2432.43
_chemical_compound_source        'synthesized by the authors'

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.7645(6)
_cell_length_b                   18.0822(10)
_cell_length_c                   22.7774(13)
_cell_angle_alpha                89.964(2)
_cell_angle_beta                 81.068(2)
_cell_angle_gamma                85.594(2)
_cell_volume                     5177.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9173
_cell_measurement_theta_min      2.2594
_cell_measurement_theta_max      26.6863

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_F_000             2412
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.013
_exptl_absorpt_coefficient_mu    4.104
_shelx_estimated_absorpt_T_min   0.243
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS  micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTONIII CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            100825
_diffrn_reflns_av_unetI/netI     0.0813
_diffrn_reflns_av_R_equivalents  0.0904
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.902
_diffrn_reflns_theta_max         27.569
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             23812
_reflns_number_gt                16851
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.16'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0503P)²+11.6479P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23812
_refine_ls_number_parameters     1323
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1268
_refine_ls_wR_factor_gt          0.1077
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1A Pt 0.98324(2) 0.43671(2) 0.12353(2) 0.02628(7) Uani 1 1 d . . . . .
N1A N 0.8965(4) 0.3750(3) 0.1819(2) 0.0274(12) Uani 1 1 d . . . . .
O1A O 1.0602(4) 0.5078(3) 0.0686(2) 0.0319(11) Uani 1 1 d . . . . .
O2A O 1.1122(4) 0.3573(3) 0.1116(2) 0.0347(11) Uani 1 1 d . . . . .
C1A C 0.5882(6) 0.3259(4) 0.1727(3) 0.0342(16) Uani 1 1 d . . . . .
H1A H 0.661816 0.330685 0.159898 0.041 Uiso 1 1 calc R U . . .
C2A C 0.5542(7) 0.2569(4) 0.1813(4) 0.046(2) Uani 1 1 d . . . . .
H2A H 0.603279 0.214436 0.174858 0.055 Uiso 1 1 calc R U . . .
C3A C 0.4454(8) 0.2490(4) 0.1998(4) 0.052(2) Uani 1 1 d . . . . .
H3A H 0.421429 0.201002 0.207494 0.063 Uiso 1 1 calc R U . . .
C4A C 0.3742(7) 0.3095(4) 0.2067(4) 0.044(2) Uani 1 1 d . . . . .
H4A H 0.300747 0.303439 0.218758 0.053 Uiso 1 1 calc R U . . .
C5A C 0.4091(6) 0.3814(4) 0.1961(3) 0.0358(17) Uani 1 1 d . . . . .
C6A C 0.3343(6) 0.4435(4) 0.1989(3) 0.0393(18) Uani 1 1 d . . . . .
H6A H 0.260959 0.437089 0.210985 0.047 Uiso 1 1 calc R U . . .
C7A C 0.3659(6) 0.5135(4) 0.1845(3) 0.0344(17) Uani 1 1 d . . . . .
H7A H 0.315106 0.554540 0.183502 0.041 Uiso 1 1 calc R U . . .
C8A C 0.4752(5) 0.5220(4) 0.1713(3) 0.0299(15) Uani 1 1 d . . . . .
C9A C 0.5513(5) 0.4646(4) 0.1746(3) 0.0256(14) Uani 1 1 d . . . . .
C10A C 0.5193(5) 0.3902(4) 0.1819(3) 0.0277(15) Uani 1 1 d . . . . .
C11A C 0.5257(5) 0.5931(4) 0.1504(3) 0.0272(15) Uani 1 1 d . . . . .
C12A C 0.6438(5) 0.5676(4) 0.1433(3) 0.0263(14) Uani 1 1 d . . . . .
C13A C 0.7284(5) 0.6071(4) 0.1190(3) 0.0266(14) Uani 1 1 d . . . . .
H13A H 0.717072 0.657180 0.107462 0.032 Uiso 1 1 calc R U . . .
C14A C 0.8307(5) 0.5718(4) 0.1117(3) 0.0287(15) Uani 1 1 d . . . . .
H14A H 0.888439 0.595917 0.090635 0.034 Uiso 1 1 calc R U . . .
C15A C 0.8492(5) 0.5010(4) 0.1350(3) 0.0262(14) Uani 1 1 d . . . . .
C16A C 0.7622(5) 0.4660(4) 0.1664(3) 0.0266(14) Uani 1 1 d . . . . .
C17A C 0.6578(5) 0.4944(4) 0.1632(3) 0.0257(14) Uani 1 1 d . . . . .
C18A C 0.7969(5) 0.4028(4) 0.2017(3) 0.0254(14) Uani 1 1 d . . . . .
C19A C 0.9387(6) 0.3123(4) 0.2070(3) 0.0320(16) Uani 1 1 d . . . . .
H19A H 1.009171 0.293017 0.192161 0.038 Uiso 1 1 calc R U . . .
C20A C 0.8816(7) 0.2779(4) 0.2522(3) 0.0404(18) Uani 1 1 d . . . . .
H20A H 0.909103 0.231859 0.265819 0.048 Uiso 1 1 calc R U . . .
C21A C 0.7822(6) 0.3093(4) 0.2792(3) 0.0359(17) Uani 1 1 d . . . . .
C22A C 0.7227(7) 0.2794(5) 0.3303(3) 0.049(2) Uani 1 1 d . . . . .
H22A H 0.747762 0.233628 0.345536 0.059 Uiso 1 1 calc R U . . .
C23A C 0.6314(7) 0.3148(5) 0.3575(3) 0.055(2) Uani 1 1 d . . . . .
H23A H 0.591504 0.292471 0.390643 0.066 Uiso 1 1 calc R U . . .
C24A C 0.5938(7) 0.3847(5) 0.3376(3) 0.045(2) Uani 1 1 d . . . . .
H24A H 0.532074 0.410908 0.358747 0.054 Uiso 1 1 calc R U . . .
C25A C 0.6480(6) 0.4138(4) 0.2873(3) 0.0301(15) Uani 1 1 d . . . . .
H25A H 0.622979 0.460530 0.273489 0.036 Uiso 1 1 calc R U . . .
C26A C 0.7398(5) 0.3760(4) 0.2557(3) 0.0270(14) Uani 1 1 d . . . . .
C27A C 0.4901(5) 0.6586(4) 0.1930(3) 0.0267(14) Uani 1 1 d . . . . .
C28A C 0.5005(5) 0.6642(4) 0.2525(3) 0.0304(15) Uani 1 1 d . . . . .
H28A H 0.536498 0.625349 0.271413 0.036 Uiso 1 1 calc R U . . .
C29A C 0.4566(6) 0.7288(4) 0.2840(3) 0.0358(17) Uani 1 1 d . . . . .
H29A H 0.462424 0.733236 0.324899 0.043 Uiso 1 1 calc R U . . .
C30A C 0.4050(6) 0.7861(4) 0.2569(3) 0.0373(18) Uani 1 1 d . . . . .
H30A H 0.376213 0.829455 0.279004 0.045 Uiso 1 1 calc R U . . .
C31A C 0.3954(6) 0.7802(4) 0.1970(3) 0.0348(17) Uani 1 1 d . . . . .
H31A H 0.361182 0.819717 0.177956 0.042 Uiso 1 1 calc R U . . .
C32A C 0.4361(5) 0.7163(4) 0.1656(3) 0.0294(15) Uani 1 1 d . . . . .
C33A C 0.4376(6) 0.6937(4) 0.1028(3) 0.0305(15) Uani 1 1 d . . . . .
C34A C 0.3979(6) 0.7310(5) 0.0576(4) 0.044(2) Uani 1 1 d . . . . .
H34A H 0.361696 0.778824 0.064458 0.053 Uiso 1 1 calc R U . . .
C35A C 0.4111(7) 0.6979(5) 0.0016(3) 0.048(2) Uani 1 1 d . . . . .
H35A H 0.385389 0.723745 -0.030277 0.057 Uiso 1 1 calc R U . . .
C36A C 0.4616(6) 0.6278(5) -0.0079(3) 0.044(2) Uani 1 1 d . . . . .
H36A H 0.469607 0.605299 -0.046177 0.053 Uiso 1 1 calc R U . . .
C37A C 0.5009(6) 0.5896(4) 0.0382(3) 0.0354(17) Uani 1 1 d . . . . .
H37A H 0.535873 0.541321 0.031663 0.042 Uiso 1 1 calc R U . . .
C38A C 0.4878(5) 0.6235(4) 0.0940(3) 0.0277(15) Uani 1 1 d . . . . .
C39A C 1.1966(6) 0.5567(4) 0.0036(3) 0.0388(18) Uani 1 1 d . . . . .
H39A H 1.256793 0.538255 -0.026128 0.058 Uiso 1 1 calc R U . . .
H39B H 1.219926 0.593459 0.029380 0.058 Uiso 1 1 calc R U . . .
H39C H 1.140060 0.579872 -0.016494 0.058 Uiso 1 1 calc R U . . .
C40A C 1.1553(6) 0.4938(4) 0.0401(3) 0.0312(16) Uani 1 1 d . . . . .
C41A C 1.2185(6) 0.4268(4) 0.0406(3) 0.0373(18) Uani 1 1 d . . . . .
H41A H 1.284785 0.424018 0.014806 0.045 Uiso 1 1 calc R U . . .
C42A C 1.1962(6) 0.3640(4) 0.0742(3) 0.0331(16) Uani 1 1 d . . . . .
C43A C 1.2732(7) 0.2967(5) 0.0665(4) 0.055(2) Uani 1 1 d . . . . .
H43A H 1.289912 0.283114 0.024268 0.082 Uiso 1 1 calc R U . . .
H43B H 1.241426 0.255557 0.088884 0.082 Uiso 1 1 calc R U . . .
H43C H 1.338540 0.307506 0.081309 0.082 Uiso 1 1 calc R U . . .
Pt1B Pt 0.49547(2) 0.32585(2) 0.51325(2) 0.02796(7) Uani 1 1 d . . . . .
N1B N 0.5868(5) 0.2323(3) 0.5003(2) 0.0325(14) Uani 1 1 d . . . . .
O1B O 0.4106(4) 0.4222(3) 0.5345(2) 0.0345(11) Uani 1 1 d . . . . .
O2B O 0.4037(4) 0.3013(3) 0.4490(2) 0.0396(12) Uani 1 1 d . . . . .
C1B C 0.9177(6) 0.2316(4) 0.4583(3) 0.0317(16) Uani 1 1 d . . . . .
H1B H 0.844692 0.244308 0.456386 0.038 Uiso 1 1 calc R U . . .
C2B C 0.9793(7) 0.1937(4) 0.4126(3) 0.0426(19) Uani 1 1 d . . . . .
H2B H 0.949210 0.179978 0.378925 0.051 Uiso 1 1 calc R U . . .
C3B C 1.0880(7) 0.1745(5) 0.4146(4) 0.052(2) Uani 1 1 d . . . . .
H3B H 1.130211 0.146829 0.382833 0.063 Uiso 1 1 calc R U . . .
C4B C 1.1322(7) 0.1952(5) 0.4615(4) 0.049(2) Uani 1 1 d . . . . .
H4B H 1.205239 0.181191 0.462357 0.059 Uiso 1 1 calc R U . . .
C5B C 1.0730(6) 0.2369(4) 0.5093(3) 0.0355(17) Uani 1 1 d . . . . .
C6B C 1.1215(6) 0.2656(5) 0.5549(4) 0.044(2) Uani 1 1 d . . . . .
H6B H 1.195096 0.253606 0.555653 0.053 Uiso 1 1 calc R U . . .
C7B C 1.0631(6) 0.3107(4) 0.5982(3) 0.0363(17) Uani 1 1 d . . . . .
H7B H 1.097039 0.331757 0.627759 0.044 Uiso 1 1 calc R U . . .
C8B C 0.9553(5) 0.3257(4) 0.5991(3) 0.0301(15) Uani 1 1 d . . . . .
C9B C 0.9010(5) 0.2945(4) 0.5587(3) 0.0253(14) Uani 1 1 d . . . . .
C10B C 0.9612(5) 0.2525(4) 0.5092(3) 0.0273(15) Uani 1 1 d . . . . .
C11B C 0.8824(5) 0.3813(4) 0.6387(3) 0.0279(15) Uani 1 1 d . . . . .
C12B C 0.7767(5) 0.3753(4) 0.6162(3) 0.0276(15) Uani 1 1 d . . . . .
C13B C 0.6819(5) 0.4184(4) 0.6323(3) 0.0261(14) Uani 1 1 d . . . . .
H13B H 0.675892 0.455420 0.662501 0.031 Uiso 1 1 calc R U . . .
C14B C 0.5961(5) 0.4068(4) 0.6039(3) 0.0263(14) Uani 1 1 d . . . . .
H14B H 0.534320 0.440390 0.610727 0.032 Uiso 1 1 calc R U . . .
C15B C 0.5994(5) 0.3465(4) 0.5655(3) 0.0285(15) Uani 1 1 d . . . . .
C16B C 0.6925(5) 0.2961(4) 0.5558(3) 0.0255(14) Uani 1 1 d . . . . .
C17B C 0.7866(5) 0.3171(4) 0.5737(3) 0.0269(15) Uani 1 1 d . . . . .
C18B C 0.6738(6) 0.2255(4) 0.5274(3) 0.0338(17) Uani 1 1 d . . . . .
C19B C 0.5621(6) 0.1723(4) 0.4693(3) 0.0375(18) Uani 1 1 d . . . . .
H19B H 0.500940 0.177303 0.450173 0.045 Uiso 1 1 calc R U . . .
C20B C 0.6206(8) 0.1072(4) 0.4651(4) 0.053(2) Uani 1 1 d . . . . .
H20B H 0.603894 0.068889 0.440462 0.063 Uiso 1 1 calc R U . . .
C21B C 0.7066(7) 0.0949(4) 0.4968(3) 0.045(2) Uani 1 1 d . . . . .
C22B C 0.7677(9) 0.0270(5) 0.4970(4) 0.061(3) Uani 1 1 d . . . . .
H22B H 0.754974 -0.012223 0.471958 0.073 Uiso 1 1 calc R U . . .
C23B C 0.8436(9) 0.0157(5) 0.5316(5) 0.068(3) Uani 1 1 d . . . . .
H23B H 0.885259 -0.030383 0.529525 0.081 Uiso 1 1 calc R U . . .
C24B C 0.8619(8) 0.0725(4) 0.5713(4) 0.052(2) Uani 1 1 d . . . . .
H24B H 0.912336 0.063567 0.597632 0.062 Uiso 1 1 calc R U . . .
C25B C 0.8049(6) 0.1413(4) 0.5711(3) 0.0391(18) Uani 1 1 d . . . . .
H25B H 0.817111 0.179524 0.597244 0.047 Uiso 1 1 calc R U . . .
C26B C 0.7288(6) 0.1551(4) 0.5324(3) 0.0318(16) Uani 1 1 d . . . . .
C27B C 0.9233(5) 0.4594(4) 0.6346(3) 0.0275(15) Uani 1 1 d . . . . .
C28B C 0.9483(6) 0.5017(4) 0.5843(3) 0.0360(17) Uani 1 1 d . . . . .
H28B H 0.940662 0.483569 0.546172 0.043 Uiso 1 1 calc R U . . .
C29B C 0.9846(6) 0.5705(4) 0.5908(3) 0.0389(18) Uani 1 1 d . . . . .
H29B H 1.000234 0.600627 0.556927 0.047 Uiso 1 1 calc R U . . .
C30B C 0.9987(7) 0.5964(4) 0.6460(4) 0.045(2) Uani 1 1 d . . . . .
H30B H 1.025676 0.643548 0.649186 0.054 Uiso 1 1 calc R U . . .
C31B C 0.9739(6) 0.5544(4) 0.6971(3) 0.0374(17) Uani 1 1 d . . . . .
H31B H 0.982764 0.572625 0.734952 0.045 Uiso 1 1 calc R U . . .
C32B C 0.9358(6) 0.4853(4) 0.6910(3) 0.0321(16) Uani 1 1 d . . . . .
C33B C 0.9058(5) 0.4273(4) 0.7350(3) 0.0264(14) Uani 1 1 d . . . . .
C34B C 0.9080(6) 0.4256(4) 0.7959(3) 0.0357(17) Uani 1 1 d . . . . .
H34B H 0.929918 0.466541 0.815761 0.043 Uiso 1 1 calc R U . . .
C35B C 0.8773(6) 0.3623(4) 0.8269(3) 0.0343(17) Uani 1 1 d . . . . .
H35B H 0.879256 0.359634 0.868422 0.041 Uiso 1 1 calc R U . . .
C36B C 0.8443(6) 0.3037(4) 0.7980(3) 0.0353(17) Uani 1 1 d . . . . .
H36B H 0.822125 0.261396 0.819933 0.042 Uiso 1 1 calc R U . . .
C37B C 0.8428(5) 0.3053(4) 0.7369(3) 0.0293(15) Uani 1 1 d . . . . .
H37B H 0.820234 0.264634 0.717023 0.035 Uiso 1 1 calc R U . . .
C38B C 0.8747(5) 0.3672(4) 0.7063(3) 0.0291(15) Uani 1 1 d . . . . .
C39B C 0.2802(7) 0.5199(5) 0.5331(4) 0.048(2) Uani 1 1 d . . . . .
H39D H 0.245701 0.546466 0.502878 0.073 Uiso 1 1 calc R U . . .
H39E H 0.332578 0.550538 0.546196 0.073 Uiso 1 1 calc R U . . .
H39F H 0.226528 0.509608 0.567169 0.073 Uiso 1 1 calc R U . . .
C40B C 0.3346(6) 0.4489(4) 0.5075(3) 0.0358(17) Uani 1 1 d . . . . .
C41B C 0.3008(6) 0.4176(5) 0.4584(3) 0.043(2) Uani 1 1 d . . . . .
H41B H 0.248220 0.446630 0.441311 0.052 Uiso 1 1 calc R U . . .
C42B C 0.3348(6) 0.3491(5) 0.4313(3) 0.0407(19) Uani 1 1 d . . . . .
C43B C 0.2945(8) 0.3277(6) 0.3751(4) 0.060(3) Uani 1 1 d . . . . .
H43D H 0.233191 0.361599 0.369512 0.091 Uiso 1 1 calc R U . . .
H43E H 0.272970 0.276821 0.378425 0.091 Uiso 1 1 calc R U . . .
H43F H 0.351045 0.330919 0.341019 0.091 Uiso 1 1 calc R U . . .
Pt1C Pt -0.24052(2) 0.05666(2) 0.83507(2) 0.03007(8) Uani 1 1 d . . . . .
N1C N -0.2015(5) 0.0944(3) 0.9102(2) 0.0306(13) Uani 1 1 d . . . . .
O1C O -0.3790(4) 0.0125(3) 0.8768(2) 0.0412(13) Uani 1 1 d . . . . .
O2C O -0.2681(4) 0.0265(3) 0.7540(2) 0.0410(13) Uani 1 1 d . . . . .
C1C C 0.1043(6) 0.0827(4) 0.9575(3) 0.0335(16) Uani 1 1 d . . . . .
H1C H 0.040578 0.066784 0.946660 0.040 Uiso 1 1 calc R U . . .
C2C C 0.1280(6) 0.0673(4) 1.0131(3) 0.0368(18) Uani 1 1 d . . . . .
H2C H 0.079825 0.042072 1.040654 0.044 Uiso 1 1 calc R U . . .
C3C C 0.2220(7) 0.0884(4) 1.0298(3) 0.0422(19) Uani 1 1 d . . . . .
H3C H 0.236190 0.079334 1.068957 0.051 Uiso 1 1 calc R U . . .
C4C C 0.2931(6) 0.1217(4) 0.9902(3) 0.0339(16) Uani 1 1 d . . . . .
H4C H 0.357841 0.134289 1.001899 0.041 Uiso 1 1 calc R U . . .
C5C C 0.2738(6) 0.1382(4) 0.9322(3) 0.0305(15) Uani 1 1 d . . . . .
C6C C 0.3513(6) 0.1699(4) 0.8894(3) 0.0352(17) Uani 1 1 d . . . . .
H6C H 0.416738 0.181730 0.900650 0.042 Uiso 1 1 calc R U . . .
C7C C 0.3334(5) 0.1836(4) 0.8329(3) 0.0311(16) Uani 1 1 d . . . . .
H7C H 0.387116 0.202138 0.804303 0.037 Uiso 1 1 calc R U . . .
C8C C 0.2347(6) 0.1699(4) 0.8175(3) 0.0293(15) Uani 1 1 d . . . . .
C9C C 0.1532(5) 0.1431(4) 0.8576(3) 0.0251(14) Uani 1 1 d . . . . .
C10C C 0.1733(6) 0.1218(4) 0.9156(3) 0.0281(15) Uani 1 1 d . . . . .
C11C C 0.2023(5) 0.1785(4) 0.7563(3) 0.0297(15) Uani 1 1 d . . . . .
C12C C 0.0919(6) 0.1523(4) 0.7663(3) 0.0290(15) Uani 1 1 d . . . . .
C13C C 0.0277(6) 0.1395(4) 0.7243(3) 0.0352(17) Uani 1 1 d . . . . .
H13C H 0.049530 0.151601 0.683847 0.042 Uiso 1 1 calc R U . . .
C14C C -0.0686(6) 0.1088(4) 0.7414(3) 0.0335(16) Uani 1 1 d . . . . .
H14C H -0.107957 0.093384 0.712033 0.040 Uiso 1 1 calc R U . . .
C15C C -0.1080(5) 0.1004(4) 0.8017(3) 0.0301(15) Uani 1 1 d . . . . .
C16C C -0.0489(5) 0.1240(4) 0.8454(3) 0.0288(15) Uani 1 1 d . . . . .
C17C C 0.0584(5) 0.1394(4) 0.8279(3) 0.0269(15) Uani 1 1 d . . . . .
C18C C -0.1138(5) 0.1327(4) 0.9044(3) 0.0276(15) Uani 1 1 d . . . . .
C19C C -0.2664(6) 0.0909(4) 0.9645(3) 0.0328(16) Uani 1 1 d . . . . .
H19C H -0.327396 0.063320 0.967750 0.039 Uiso 1 1 calc R U . . .
C20C C -0.2447(6) 0.1258(4) 1.0131(3) 0.0387(18) Uani 1 1 d . . . . .
H20C H -0.286240 0.118544 1.050712 0.046 Uiso 1 1 calc R U . . .
C21C C -0.1609(6) 0.1730(4) 1.0084(3) 0.0345(17) Uani 1 1 d . . . . .
C22C C -0.1404(7) 0.2162(5) 1.0563(3) 0.048(2) Uani 1 1 d . . . . .
H22C H -0.181131 0.211052 1.094546 0.057 Uiso 1 1 calc R U . . .
C23C C -0.0643(7) 0.2645(5) 1.0491(3) 0.049(2) Uani 1 1 d . . . . .
H23C H -0.049694 0.291201 1.082366 0.059 Uiso 1 1 calc R U . . .
C24C C -0.0064(6) 0.2756(4) 0.9924(3) 0.0389(18) Uani 1 1 d . . . . .
H24C H 0.044955 0.311339 0.987258 0.047 Uiso 1 1 calc R U . . .
C25C C -0.0238(6) 0.2350(4) 0.9444(3) 0.0317(16) Uani 1 1 d . . . . .
H25C H 0.014203 0.243839 0.906126 0.038 Uiso 1 1 calc R U . . .
C26C C -0.0976(5) 0.1802(4) 0.9515(3) 0.0272(15) Uani 1 1 d . . . . .
C27C C 0.2808(6) 0.1350(4) 0.7084(3) 0.0340(16) Uani 1 1 d . . . . .
C28C C 0.3089(6) 0.0595(4) 0.7050(3) 0.0381(18) Uani 1 1 d . . . . .
H28C H 0.278402 0.027245 0.734775 0.046 Uiso 1 1 calc R U . . .
C29C C 0.3819(7) 0.0321(5) 0.6578(4) 0.049(2) Uani 1 1 d . . . . .
H29C H 0.401446 -0.019675 0.654981 0.059 Uiso 1 1 calc R U . . .
C30C C 0.4278(7) 0.0788(5) 0.6140(4) 0.051(2) Uani 1 1 d . . . . .
H30C H 0.477949 0.058569 0.581721 0.061 Uiso 1 1 calc R U . . .
C31C C 0.4005(6) 0.1544(5) 0.6174(3) 0.044(2) Uani 1 1 d . . . . .
H31C H 0.431775 0.186172 0.587546 0.053 Uiso 1 1 calc R U . . .
C32C C 0.3259(5) 0.1838(4) 0.6655(3) 0.0325(16) Uani 1 1 d . . . . .
C33C C 0.2837(5) 0.2591(4) 0.6810(3) 0.0301(15) Uani 1 1 d . . . . .
C34C C 0.3060(6) 0.3263(4) 0.6539(3) 0.0350(17) Uani 1 1 d . . . . .
H34C H 0.355594 0.327352 0.618237 0.042 Uiso 1 1 calc R U . . .
C35C C 0.2558(6) 0.3908(4) 0.6791(3) 0.0340(16) Uani 1 1 d . . . . .
H35C H 0.271913 0.436905 0.661142 0.041 Uiso 1 1 calc R U . . .
C36C C 0.1810(5) 0.3898(4) 0.7311(3) 0.0332(16) Uani 1 1 d . . . . .
H36C H 0.145941 0.435009 0.747692 0.040 Uiso 1 1 calc R U . . .
C37C C 0.1577(6) 0.3227(4) 0.7586(3) 0.0347(17) Uani 1 1 d . . . . .
H37C H 0.107227 0.321505 0.793896 0.042 Uiso 1 1 calc R U . . .
C38C C 0.2101(5) 0.2577(4) 0.7330(3) 0.0272(15) Uani 1 1 d . . . . .
C39C C -0.5415(7) -0.0416(5) 0.8869(4) 0.060(3) Uani 1 1 d . . . . .
H39G H -0.601009 -0.039614 0.864305 0.090 Uiso 1 1 calc R U . . .
H39H H -0.560011 -0.009205 0.921988 0.090 Uiso 1 1 calc R U . . .
H39I H -0.526465 -0.092708 0.899402 0.090 Uiso 1 1 calc R U . . .
C40C C -0.4445(6) -0.0161(4) 0.8483(4) 0.0403(18) Uani 1 1 d . . . . .
C41C C -0.4345(7) -0.0258(5) 0.7866(4) 0.047(2) Uani 1 1 d . . . . .
H41C H -0.491148 -0.047132 0.771912 0.057 Uiso 1 1 calc R U . . .
C42C C -0.3484(7) -0.0069(5) 0.7443(4) 0.045(2) Uani 1 1 d . . . . .
C43C C -0.3484(8) -0.0234(6) 0.6799(4) 0.065(3) Uani 1 1 d . . . . .
H43G H -0.400611 -0.059458 0.676081 0.097 Uiso 1 1 calc R U . . .
H43H H -0.277500 -0.044070 0.661783 0.097 Uiso 1 1 calc R U . . .
H43I H -0.367096 0.022388 0.659587 0.097 Uiso 1 1 calc R U . . .
C1P C 0.1690(16) -0.0677(10) 0.8265(9) 0.177(8) Uani 1 1 d . U . . .
H1PA H 0.199023 -0.019430 0.825910 0.266 Uiso 1 1 calc R U . . .
H1PB H 0.226388 -0.106772 0.815675 0.266 Uiso 1 1 calc R U . . .
H1PC H 0.131555 -0.076840 0.866447 0.266 Uiso 1 1 calc R U . . .
C2P C 0.0892(13) -0.0681(9) 0.7810(8) 0.126(5) Uani 1 1 d . U . . .
H2PA H 0.072276 -0.016689 0.768335 0.152 Uiso 1 1 calc R U . . .
H2PB H 0.122117 -0.097526 0.745303 0.152 Uiso 1 1 calc R U . . .
C3P C -0.0121(13) -0.1011(9) 0.8090(7) 0.124(5) Uani 1 1 d . U . . .
H3PA H -0.053549 -0.067172 0.839652 0.149 Uiso 1 1 calc R U . . .
H3PB H 0.004186 -0.149306 0.827529 0.149 Uiso 1 1 calc R U . . .
C4P C -0.0765(14) -0.1118(10) 0.7550(8) 0.144(6) Uani 1 1 d . U . . .
H4PA H -0.102263 -0.063034 0.740734 0.173 Uiso 1 1 calc R U . . .
H4PB H -0.030236 -0.138580 0.721556 0.173 Uiso 1 1 calc R U . . .
C5P C -0.1686(15) -0.1559(9) 0.7783(9) 0.150(7) Uani 1 1 d . U . . .
H5PA H -0.217796 -0.155610 0.749265 0.225 Uiso 1 1 calc R U . . .
H5PB H -0.205662 -0.133908 0.815848 0.225 Uiso 1 1 calc R U . . .
H5PC H -0.142415 -0.207161 0.784985 0.225 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
Pt1A C15A 1.975(7) . ?
Pt1A N1A 1.994(5) . ?
Pt1A O1A 1.999(5) . ?
Pt1A O2A 2.084(5) . ?
N1A C18A 1.340(8) . ?
N1A C19A 1.379(8) . ?
O1A C40A 1.291(8) . ?
O2A C42A 1.276(8) . ?
C1A C2A 1.356(10) . ?
C1A C10A 1.398(10) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.404(12) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.360(12) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.415(10) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.412(11) . ?
C5A C10A 1.415(10) . ?
C6A C7A 1.381(10) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.401(9) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.375(9) . ?
C8A C11A 1.526(9) . ?
C9A C10A 1.439(9) . ?
C9A C17A 1.486(9) . ?
C11A C27A 1.527(9) . ?
C11A C12A 1.527(9) . ?
C11A C38A 1.530(9) . ?
C12A C13A 1.384(9) . ?
C12A C17A 1.407(9) . ?
C13A C14A 1.394(9) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.403(9) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.416(9) . ?
C16A C17A 1.403(9) . ?
C16A C18A 1.477(9) . ?
C18A C26A 1.432(9) . ?
C19A C20A 1.345(10) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.400(11) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.417(10) . ?
C21A C26A 1.422(10) . ?
C22A C23A 1.347(11) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.417(11) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.371(10) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.406(9) . ?
C25A H25A 0.9500 . ?
C27A C28A 1.387(9) . ?
C27A C32A 1.405(9) . ?
C28A C29A 1.403(9) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.381(10) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.392(10) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.381(9) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.486(9) . ?
C33A C34A 1.371(10) . ?
C33A C38A 1.378(9) . ?
C34A C35A 1.390(11) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.380(11) . ?
C35A H35A 0.9500 . ?
C36A C37A 1.392(10) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.393(9) . ?
C37A H37A 0.9500 . ?
C39A C40A 1.490(10) . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C40A C41A 1.403(10) . ?
C41A C42A 1.392(10) . ?
C41A H41A 0.9500 . ?
C42A C43A 1.496(10) . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
Pt1B C15B 1.970(7) . ?
Pt1B N1B 1.974(6) . ?
Pt1B O1B 1.998(5) . ?
Pt1B O2B 2.079(5) . ?
N1B C18B 1.349(9) . ?
N1B C19B 1.377(9) . ?
O1B C40B 1.290(8) . ?
O2B C42B 1.294(9) . ?
C1B C2B 1.355(10) . ?
C1B C10B 1.424(9) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.412(12) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.349(12) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.408(10) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.408(11) . ?
C5B C10B 1.434(10) . ?
C6B C7B 1.368(10) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.379(10) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.381(9) . ?
C8B C11B 1.512(9) . ?
C9B C10B 1.443(9) . ?
C9B C17B 1.473(9) . ?
C11B C12B 1.526(9) . ?
C11B C27B 1.540(9) . ?
C11B C38B 1.551(9) . ?
C12B C13B 1.388(9) . ?
C12B C17B 1.414(9) . ?
C13B C14B 1.384(9) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.393(9) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.430(9) . ?
C16B C17B 1.405(9) . ?
C16B C18B 1.483(9) . ?
C18B C26B 1.419(10) . ?
C19B C20B 1.340(11) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.408(12) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.403(12) . ?
C21B C26B 1.430(10) . ?
C22B C23B 1.344(14) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.426(13) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.393(11) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.418(11) . ?
C25B H25B 0.9500 . ?
C27B C28B 1.386(9) . ?
C27B C32B 1.404(9) . ?
C28B C29B 1.376(10) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.384(11) . ?
C29B H29B 0.9500 . ?
C30B C31B 1.397(11) . ?
C30B H30B 0.9500 . ?
C31B C32B 1.390(10) . ?
C31B H31B 0.9500 . ?
C32B C33B 1.481(9) . ?
C33B C38B 1.384(9) . ?
C33B C34B 1.391(9) . ?
C34B C35B 1.396(10) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.376(10) . ?
C35B H35B 0.9500 . ?
C36B C37B 1.394(9) . ?
C36B H36B 0.9500 . ?
C37B C38B 1.374(9) . ?
C37B H37B 0.9500 . ?
C39B C40B 1.487(11) . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C40B C41B 1.396(10) . ?
C41B C42B 1.394(11) . ?
C41B H41B 0.9500 . ?
C42B C43B 1.512(10) . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
Pt1C C15C 1.968(7) . ?
Pt1C N1C 1.989(6) . ?
Pt1C O2C 2.017(5) . ?
Pt1C O1C 2.088(5) . ?
N1C C18C 1.350(9) . ?
N1C C19C 1.383(8) . ?
O1C C40C 1.274(9) . ?
O2C C42C 1.276(9) . ?
C1C C2C 1.372(10) . ?
C1C C10C 1.421(9) . ?
C1C H1C 0.9500 . ?
C2C C3C 1.392(11) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.351(10) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.410(9) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.430(10) . ?
C5C C10C 1.443(10) . ?
C6C C7C 1.362(10) . ?
C6C H6C 0.9500 . ?
C7C C8C 1.398(10) . ?
C7C H7C 0.9500 . ?
C8C C9C 1.392(9) . ?
C8C C11C 1.518(9) . ?
C9C C10C 1.431(9) . ?
C9C C17C 1.482(9) . ?
C11C C12C 1.505(9) . ?
C11C C38C 1.532(9) . ?
C11C C27C 1.534(10) . ?
C12C C13C 1.384(9) . ?
C12C C17C 1.426(9) . ?
C13C C14C 1.388(10) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.400(9) . ?
C14C H14C 0.9500 . ?
C15C C16C 1.423(9) . ?
C16C C17C 1.414(9) . ?
C16C C18C 1.467(9) . ?
C18C C26C 1.423(9) . ?
C19C C20C 1.350(10) . ?
C19C H19C 0.9500 . ?
C20C C21C 1.411(10) . ?
C20C H20C 0.9500 . ?
C21C C22C 1.411(10) . ?
C21C C26C 1.429(9) . ?
C22C C23C 1.347(11) . ?
C22C H22C 0.9500 . ?
C23C C24C 1.408(10) . ?
C23C H23C 0.9500 . ?
C24C C25C 1.372(10) . ?
C24C H24C 0.9500 . ?
C25C C26C 1.411(9) . ?
C25C H25C 0.9500 . ?
C27C C28C 1.384(10) . ?
C27C C32C 1.402(9) . ?
C28C C29C 1.374(10) . ?
C28C H28C 0.9500 . ?
C29C C30C 1.395(11) . ?
C29C H29C 0.9500 . ?
C30C C31C 1.384(11) . ?
C30C H30C 0.9500 . ?
C31C C32C 1.412(10) . ?
C31C H31C 0.9500 . ?
C32C C33C 1.447(10) . ?
C33C C34C 1.392(10) . ?
C33C C38C 1.394(9) . ?
C34C C35C 1.369(10) . ?
C34C H34C 0.9500 . ?
C35C C36C 1.403(10) . ?
C35C H35C 0.9500 . ?
C36C C37C 1.397(10) . ?
C36C H36C 0.9500 . ?
C37C C38C 1.388(10) . ?
C37C H37C 0.9500 . ?
C39C C40C 1.504(11) . ?
C39C H39G 0.9800 . ?
C39C H39H 0.9800 . ?
C39C H39I 0.9800 . ?
C40C C41C 1.402(11) . ?
C41C C42C 1.408(11) . ?
C41C H41C 0.9500 . ?
C42C C43C 1.497(12) . ?
C43C H43G 0.9800 . ?
C43C H43H 0.9800 . ?
C43C H43I 0.9800 . ?
C1P C2P 1.56(2) . ?
C1P H1PA 0.9800 . ?
C1P H1PB 0.9800 . ?
C1P H1PC 0.9800 . ?
C2P C3P 1.517(19) . ?
C2P H2PA 0.9900 . ?
C2P H2PB 0.9900 . ?
C3P C4P 1.60(2) . ?
C3P H3PA 0.9900 . ?
C3P H3PB 0.9900 . ?
C4P C5P 1.50(2) . ?
C4P H4PA 0.9900 . ?
C4P H4PB 0.9900 . ?
C5P H5PA 0.9800 . ?
C5P H5PB 0.9800 . ?
C5P H5PC 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
C15A Pt1A N1A 81.3(2) . . ?
C15A Pt1A O1A 93.2(2) . . ?
N1A Pt1A O1A 174.0(2) . . ?
C15A Pt1A O2A 172.5(2) . . ?
N1A Pt1A O2A 92.9(2) . . ?
O1A Pt1A O2A 92.71(19) . . ?
C18A N1A C19A 120.6(6) . . ?
C18A N1A Pt1A 116.0(4) . . ?
C19A N1A Pt1A 122.8(5) . . ?
C40A O1A Pt1A 124.0(4) . . ?
C42A O2A Pt1A 123.2(5) . . ?
C2A C1A C10A 122.6(7) . . ?
C2A C1A H1A 118.7 . . ?
C10A C1A H1A 118.7 . . ?
C1A C2A C3A 119.3(8) . . ?
C1A C2A H2A 120.4 . . ?
C3A C2A H2A 120.4 . . ?
C4A C3A C2A 120.6(7) . . ?
C4A C3A H3A 119.7 . . ?
C2A C3A H3A 119.7 . . ?
C3A C4A C5A 120.3(8) . . ?
C3A C4A H4A 119.9 . . ?
C5A C4A H4A 119.9 . . ?
C6A C5A C4A 120.2(7) . . ?
C6A C5A C10A 120.5(7) . . ?
C4A C5A C10A 119.3(7) . . ?
C7A C6A C5A 121.2(7) . . ?
C7A C6A H6A 119.4 . . ?
C5A C6A H6A 119.4 . . ?
C6A C7A C8A 117.9(7) . . ?
C6A C7A H7A 121.1 . . ?
C8A C7A H7A 121.1 . . ?
C9A C8A C7A 122.8(7) . . ?
C9A C8A C11A 111.3(6) . . ?
C7A C8A C11A 125.8(6) . . ?
C8A C9A C10A 119.2(6) . . ?
C8A C9A C17A 108.6(6) . . ?
C10A C9A C17A 131.9(6) . . ?
C1A C10A C5A 117.6(6) . . ?
C1A C10A C9A 125.0(6) . . ?
C5A C10A C9A 117.3(6) . . ?
C8A C11A C27A 113.1(5) . . ?
C8A C11A C12A 101.2(5) . . ?
C27A C11A C12A 115.3(6) . . ?
C8A C11A C38A 112.5(6) . . ?
C27A C11A C38A 100.4(5) . . ?
C12A C11A C38A 114.9(5) . . ?
C13A C12A C17A 122.3(6) . . ?
C13A C12A C11A 127.2(6) . . ?
C17A C12A C11A 110.4(6) . . ?
C12A C13A C14A 118.7(6) . . ?
C12A C13A H13A 120.7 . . ?
C14A C13A H13A 120.7 . . ?
C13A C14A C15A 120.7(6) . . ?
C13A C14A H14A 119.7 . . ?
C15A C14A H14A 119.7 . . ?
C14A C15A C16A 118.9(6) . . ?
C14A C15A Pt1A 127.7(5) . . ?
C16A C15A Pt1A 113.2(5) . . ?
C17A C16A C15A 119.8(6) . . ?
C17A C16A C18A 127.8(6) . . ?
C15A C16A C18A 112.3(6) . . ?
C16A C17A C12A 117.3(6) . . ?
C16A C17A C9A 135.2(6) . . ?
C12A C17A C9A 107.5(6) . . ?
N1A C18A C26A 120.0(6) . . ?
N1A C18A C16A 113.0(6) . . ?
C26A C18A C16A 126.6(6) . . ?
C20A C19A N1A 121.0(7) . . ?
C20A C19A H19A 119.5 . . ?
N1A C19A H19A 119.5 . . ?
C19A C20A C21A 120.7(7) . . ?
C19A C20A H20A 119.6 . . ?
C21A C20A H20A 119.6 . . ?
C20A C21A C22A 123.4(7) . . ?
C20A C21A C26A 118.6(7) . . ?
C22A C21A C26A 118.0(7) . . ?
C23A C22A C21A 121.2(8) . . ?
C23A C22A H22A 119.4 . . ?
C21A C22A H22A 119.4 . . ?
C22A C23A C24A 121.1(7) . . ?
C22A C23A H23A 119.5 . . ?
C24A C23A H23A 119.5 . . ?
C25A C24A C23A 118.9(7) . . ?
C25A C24A H24A 120.6 . . ?
C23A C24A H24A 120.6 . . ?
C24A C25A C26A 121.3(7) . . ?
C24A C25A H25A 119.4 . . ?
C26A C25A H25A 119.4 . . ?
C25A C26A C21A 119.1(6) . . ?
C25A C26A C18A 123.4(6) . . ?
C21A C26A C18A 117.5(6) . . ?
C28A C27A C32A 120.3(6) . . ?
C28A C27A C11A 128.1(6) . . ?
C32A C27A C11A 111.5(6) . . ?
C27A C28A C29A 118.3(6) . . ?
C27A C28A H28A 120.9 . . ?
C29A C28A H28A 120.9 . . ?
C30A C29A C28A 121.5(7) . . ?
C30A C29A H29A 119.3 . . ?
C28A C29A H29A 119.3 . . ?
C29A C30A C31A 119.8(7) . . ?
C29A C30A H30A 120.1 . . ?
C31A C30A H30A 120.1 . . ?
C32A C31A C30A 119.5(7) . . ?
C32A C31A H31A 120.2 . . ?
C30A C31A H31A 120.2 . . ?
C31A C32A C27A 120.6(6) . . ?
C31A C32A C33A 132.0(7) . . ?
C27A C32A C33A 107.4(6) . . ?
C34A C33A C38A 121.1(7) . . ?
C34A C33A C32A 130.2(7) . . ?
C38A C33A C32A 108.7(6) . . ?
C33A C34A C35A 119.2(8) . . ?
C33A C34A H34A 120.4 . . ?
C35A C34A H34A 120.4 . . ?
C36A C35A C34A 120.2(7) . . ?
C36A C35A H35A 119.9 . . ?
C34A C35A H35A 119.9 . . ?
C35A C36A C37A 120.6(7) . . ?
C35A C36A H36A 119.7 . . ?
C37A C36A H36A 119.7 . . ?
C36A C37A C38A 118.6(7) . . ?
C36A C37A H37A 120.7 . . ?
C38A C37A H37A 120.7 . . ?
C33A C38A C37A 120.2(6) . . ?
C33A C38A C11A 111.9(6) . . ?
C37A C38A C11A 127.8(7) . . ?
C40A C39A H39A 109.5 . . ?
C40A C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C40A C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
O1A C40A C41A 126.3(7) . . ?
O1A C40A C39A 113.7(6) . . ?
C41A C40A C39A 119.9(6) . . ?
C42A C41A C40A 128.0(7) . . ?
C42A C41A H41A 116.0 . . ?
C40A C41A H41A 116.0 . . ?
O2A C42A C41A 125.3(7) . . ?
O2A C42A C43A 115.0(7) . . ?
C41A C42A C43A 119.7(7) . . ?
C42A C43A H43A 109.5 . . ?
C42A C43A H43B 109.5 . . ?
H43A C43A H43B 109.5 . . ?
C42A C43A H43C 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C15B Pt1B N1B 81.5(3) . . ?
C15B Pt1B O1B 92.4(2) . . ?
N1B Pt1B O1B 173.5(2) . . ?
C15B Pt1B O2B 172.1(2) . . ?
N1B Pt1B O2B 93.9(2) . . ?
O1B Pt1B O2B 92.4(2) . . ?
C18B N1B C19B 118.8(7) . . ?
C18B N1B Pt1B 117.4(5) . . ?
C19B N1B Pt1B 123.6(5) . . ?
C40B O1B Pt1B 124.4(5) . . ?
C42B O2B Pt1B 122.9(5) . . ?
C2B C1B C10B 120.7(7) . . ?
C2B C1B H1B 119.7 . . ?
C10B C1B H1B 119.7 . . ?
C1B C2B C3B 120.4(8) . . ?
C1B C2B H2B 119.8 . . ?
C3B C2B H2B 119.8 . . ?
C4B C3B C2B 120.3(7) . . ?
C4B C3B H3B 119.8 . . ?
C2B C3B H3B 119.8 . . ?
C3B C4B C5B 121.8(8) . . ?
C3B C4B H4B 119.1 . . ?
C5B C4B H4B 119.1 . . ?
C6B C5B C4B 121.8(7) . . ?
C6B C5B C10B 120.2(6) . . ?
C4B C5B C10B 118.0(7) . . ?
C7B C6B C5B 120.2(7) . . ?
C7B C6B H6B 119.9 . . ?
C5B C6B H6B 119.9 . . ?
C6B C7B C8B 120.4(7) . . ?
C6B C7B H7B 119.8 . . ?
C8B C7B H7B 119.8 . . ?
C7B C8B C9B 122.4(6) . . ?
C7B C8B C11B 126.9(6) . . ?
C9B C8B C11B 110.4(6) . . ?
C8B C9B C10B 118.6(6) . . ?
C8B C9B C17B 109.5(6) . . ?
C10B C9B C17B 131.7(6) . . ?
C1B C10B C5B 118.5(6) . . ?
C1B C10B C9B 123.6(6) . . ?
C5B C10B C9B 117.6(6) . . ?
C8B C11B C12B 101.8(5) . . ?
C8B C11B C27B 112.1(6) . . ?
C12B C11B C27B 114.8(6) . . ?
C8B C11B C38B 115.2(6) . . ?
C12B C11B C38B 112.8(6) . . ?
C27B C11B C38B 100.8(5) . . ?
C13B C12B C17B 121.8(6) . . ?
C13B C12B C11B 128.1(6) . . ?
C17B C12B C11B 110.1(6) . . ?
C14B C13B C12B 119.2(6) . . ?
C14B C13B H13B 120.4 . . ?
C12B C13B H13B 120.4 . . ?
C13B C14B C15B 120.7(6) . . ?
C13B C14B H14B 119.6 . . ?
C15B C14B H14B 119.6 . . ?
C14B C15B C16B 119.2(6) . . ?
C14B C15B Pt1B 127.7(5) . . ?
C16B C15B Pt1B 112.7(5) . . ?
C17B C16B C15B 119.0(6) . . ?
C17B C16B C18B 128.5(6) . . ?
C15B C16B C18B 112.5(6) . . ?
C16B C17B C12B 117.3(6) . . ?
C16B C17B C9B 136.1(6) . . ?
C12B C17B C9B 106.6(6) . . ?
N1B C18B C26B 120.7(7) . . ?
N1B C18B C16B 112.0(6) . . ?
C26B C18B C16B 126.9(7) . . ?
C20B C19B N1B 122.7(8) . . ?
C20B C19B H19B 118.6 . . ?
N1B C19B H19B 118.6 . . ?
C19B C20B C21B 120.9(7) . . ?
C19B C20B H20B 119.6 . . ?
C21B C20B H20B 119.6 . . ?
C22B C21B C20B 124.0(8) . . ?
C22B C21B C26B 119.1(8) . . ?
C20B C21B C26B 116.9(7) . . ?
C23B C22B C21B 122.1(9) . . ?
C23B C22B H22B 118.9 . . ?
C21B C22B H22B 118.9 . . ?
C22B C23B C24B 120.3(8) . . ?
C22B C23B H23B 119.9 . . ?
C24B C23B H23B 119.9 . . ?
C25B C24B C23B 119.1(9) . . ?
C25B C24B H24B 120.4 . . ?
C23B C24B H24B 120.4 . . ?
C24B C25B C26B 121.0(7) . . ?
C24B C25B H25B 119.5 . . ?
C26B C25B H25B 119.5 . . ?
C25B C26B C18B 123.3(7) . . ?
C25B C26B C21B 118.1(7) . . ?
C18B C26B C21B 118.6(7) . . ?
C28B C27B C32B 121.1(6) . . ?
C28B C27B C11B 128.2(6) . . ?
C32B C27B C11B 110.7(6) . . ?
C29B C28B C27B 118.5(7) . . ?
C29B C28B H28B 120.7 . . ?
C27B C28B H28B 120.7 . . ?
C28B C29B C30B 121.1(7) . . ?
C28B C29B H29B 119.4 . . ?
C30B C29B H29B 119.4 . . ?
C29B C30B C31B 121.0(7) . . ?
C29B C30B H30B 119.5 . . ?
C31B C30B H30B 119.5 . . ?
C32B C31B C30B 118.2(7) . . ?
C32B C31B H31B 120.9 . . ?
C30B C31B H31B 120.9 . . ?
C31B C32B C27B 120.0(7) . . ?
C31B C32B C33B 131.5(6) . . ?
C27B C32B C33B 108.4(6) . . ?
C38B C33B C34B 120.4(6) . . ?
C38B C33B C32B 109.3(6) . . ?
C34B C33B C32B 130.3(6) . . ?
C33B C34B C35B 118.3(7) . . ?
C33B C34B H34B 120.8 . . ?
C35B C34B H34B 120.8 . . ?
C36B C35B C34B 120.5(6) . . ?
C36B C35B H35B 119.7 . . ?
C34B C35B H35B 119.7 . . ?
C35B C36B C37B 121.0(7) . . ?
C35B C36B H36B 119.5 . . ?
C37B C36B H36B 119.5 . . ?
C38B C37B C36B 118.3(7) . . ?
C38B C37B H37B 120.8 . . ?
C36B C37B H37B 120.8 . . ?
C37B C38B C33B 121.3(6) . . ?
C37B C38B C11B 127.9(6) . . ?
C33B C38B C11B 110.8(6) . . ?
C40B C39B H39D 109.5 . . ?
C40B C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C40B C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
O1B C40B C41B 126.4(7) . . ?
O1B C40B C39B 114.4(7) . . ?
C41B C40B C39B 119.2(7) . . ?
C42B C41B C40B 127.9(7) . . ?
C42B C41B H41B 116.1 . . ?
C40B C41B H41B 116.1 . . ?
O2B C42B C41B 125.0(7) . . ?
O2B C42B C43B 115.3(8) . . ?
C41B C42B C43B 119.7(7) . . ?
C42B C43B H43D 109.5 . . ?
C42B C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C42B C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C15C Pt1C N1C 81.3(3) . . ?
C15C Pt1C O2C 92.3(2) . . ?
N1C Pt1C O2C 173.3(2) . . ?
C15C Pt1C O1C 175.7(2) . . ?
N1C Pt1C O1C 94.4(2) . . ?
O2C Pt1C O1C 92.0(2) . . ?
C18C N1C C19C 120.5(6) . . ?
C18C N1C Pt1C 116.1(4) . . ?
C19C N1C Pt1C 122.9(5) . . ?
C40C O1C Pt1C 123.1(5) . . ?
C42C O2C Pt1C 124.7(5) . . ?
C2C C1C C10C 121.2(7) . . ?
C2C C1C H1C 119.4 . . ?
C10C C1C H1C 119.4 . . ?
C1C C2C C3C 120.7(7) . . ?
C1C C2C H2C 119.7 . . ?
C3C C2C H2C 119.7 . . ?
C4C C3C C2C 120.2(7) . . ?
C4C C3C H3C 119.9 . . ?
C2C C3C H3C 119.9 . . ?
C3C C4C C5C 121.8(7) . . ?
C3C C4C H4C 119.1 . . ?
C5C C4C H4C 119.1 . . ?
C4C C5C C6C 121.8(7) . . ?
C4C C5C C10C 118.8(6) . . ?
C6C C5C C10C 119.4(6) . . ?
C7C C6C C5C 121.4(7) . . ?
C7C C6C H6C 119.3 . . ?
C5C C6C H6C 119.3 . . ?
C6C C7C C8C 119.0(7) . . ?
C6C C7C H7C 120.5 . . ?
C8C C7C H7C 120.5 . . ?
C9C C8C C7C 122.8(6) . . ?
C9C C8C C11C 110.8(6) . . ?
C7C C8C C11C 126.4(6) . . ?
C8C C9C C10C 119.2(6) . . ?
C8C C9C C17C 108.7(6) . . ?
C10C C9C C17C 132.1(6) . . ?
C1C C10C C9C 125.2(7) . . ?
C1C C10C C5C 117.1(6) . . ?
C9C C10C C5C 117.7(6) . . ?
C12C C11C C8C 102.1(5) . . ?
C12C C11C C38C 115.1(6) . . ?
C8C C11C C38C 112.5(6) . . ?
C12C C11C C27C 114.7(6) . . ?
C8C C11C C27C 112.0(6) . . ?
C38C C11C C27C 100.9(5) . . ?
C13C C12C C17C 121.5(6) . . ?
C13C C12C C11C 128.0(6) . . ?
C17C C12C C11C 110.5(6) . . ?
C12C C13C C14C 119.7(7) . . ?
C12C C13C H13C 120.1 . . ?
C14C C13C H13C 120.1 . . ?
C13C C14C C15C 120.3(7) . . ?
C13C C14C H14C 119.9 . . ?
C15C C14C H14C 119.9 . . ?
C14C C15C C16C 119.6(6) . . ?
C14C C15C Pt1C 126.6(5) . . ?
C16C C15C Pt1C 113.8(5) . . ?
C17C C16C C15C 119.1(6) . . ?
C17C C16C C18C 128.5(6) . . ?
C15C C16C C18C 112.3(6) . . ?
C16C C17C C12C 117.1(6) . . ?
C16C C17C C9C 136.0(6) . . ?
C12C C17C C9C 106.8(6) . . ?
N1C C18C C26C 119.8(6) . . ?
N1C C18C C16C 113.0(6) . . ?
C26C C18C C16C 127.0(6) . . ?
C20C C19C N1C 121.3(7) . . ?
C20C C19C H19C 119.3 . . ?
N1C C19C H19C 119.3 . . ?
C19C C20C C21C 120.5(7) . . ?
C19C C20C H20C 119.8 . . ?
C21C C20C H20C 119.8 . . ?
C20C C21C C22C 123.1(7) . . ?
C20C C21C C26C 118.1(7) . . ?
C22C C21C C26C 118.8(7) . . ?
C23C C22C C21C 121.3(7) . . ?
C23C C22C H22C 119.3 . . ?
C21C C22C H22C 119.3 . . ?
C22C C23C C24C 120.4(7) . . ?
C22C C23C H23C 119.8 . . ?
C24C C23C H23C 119.8 . . ?
C25C C24C C23C 120.2(7) . . ?
C25C C24C H24C 119.9 . . ?
C23C C24C H24C 119.9 . . ?
C24C C25C C26C 120.7(7) . . ?
C24C C25C H25C 119.7 . . ?
C26C C25C H25C 119.7 . . ?
C25C C26C C18C 123.4(6) . . ?
C25C C26C C21C 118.3(6) . . ?
C18C C26C C21C 118.3(6) . . ?
C28C C27C C32C 121.7(7) . . ?
C28C C27C C11C 128.4(6) . . ?
C32C C27C C11C 109.9(6) . . ?
C29C C28C C27C 118.6(7) . . ?
C29C C28C H28C 120.7 . . ?
C27C C28C H28C 120.7 . . ?
C28C C29C C30C 121.4(8) . . ?
C28C C29C H29C 119.3 . . ?
C30C C29C H29C 119.3 . . ?
C31C C30C C29C 120.2(7) . . ?
C31C C30C H30C 119.9 . . ?
C29C C30C H30C 119.9 . . ?
C30C C31C C32C 119.4(7) . . ?
C30C C31C H31C 120.3 . . ?
C32C C31C H31C 120.3 . . ?
C27C C32C C31C 118.6(7) . . ?
C27C C32C C33C 109.6(6) . . ?
C31C C32C C33C 131.8(7) . . ?
C34C C33C C38C 120.1(7) . . ?
C34C C33C C32C 131.3(6) . . ?
C38C C33C C32C 108.6(6) . . ?
C35C C34C C33C 119.4(6) . . ?
C35C C34C H34C 120.3 . . ?
C33C C34C H34C 120.3 . . ?
C34C C35C C36C 120.8(7) . . ?
C34C C35C H35C 119.6 . . ?
C36C C35C H35C 119.6 . . ?
C37C C36C C35C 120.3(7) . . ?
C37C C36C H36C 119.8 . . ?
C35C C36C H36C 119.8 . . ?
C38C C37C C36C 118.3(6) . . ?
C38C C37C H37C 120.9 . . ?
C36C C37C H37C 120.9 . . ?
C37C C38C C33C 121.1(6) . . ?
C37C C38C C11C 127.9(6) . . ?
C33C C38C C11C 110.9(6) . . ?
C40C C39C H39G 109.5 . . ?
C40C C39C H39H 109.5 . . ?
H39G C39C H39H 109.5 . . ?
C40C C39C H39I 109.5 . . ?
H39G C39C H39I 109.5 . . ?
H39H C39C H39I 109.5 . . ?
O1C C40C C41C 126.8(7) . . ?
O1C C40C C39C 114.5(8) . . ?
C41C C40C C39C 118.7(8) . . ?
C40C C41C C42C 126.2(8) . . ?
C40C C41C H41C 116.9 . . ?
C42C C41C H41C 116.9 . . ?
O2C C42C C41C 127.0(8) . . ?
O2C C42C C43C 113.5(8) . . ?
C41C C42C C43C 119.5(7) . . ?
C42C C43C H43G 109.5 . . ?
C42C C43C H43H 109.5 . . ?
H43G C43C H43H 109.5 . . ?
C42C C43C H43I 109.5 . . ?
H43G C43C H43I 109.5 . . ?
H43H C43C H43I 109.5 . . ?
C2P C1P H1PA 109.5 . . ?
C2P C1P H1PB 109.5 . . ?
H1PA C1P H1PB 109.5 . . ?
C2P C1P H1PC 109.5 . . ?
H1PA C1P H1PC 109.5 . . ?
H1PB C1P H1PC 109.5 . . ?
C3P C2P C1P 110.1(15) . . ?
C3P C2P H2PA 109.6 . . ?
C1P C2P H2PA 109.6 . . ?
C3P C2P H2PB 109.6 . . ?
C1P C2P H2PB 109.6 . . ?
H2PA C2P H2PB 108.2 . . ?
C2P C3P C4P 104.7(14) . . ?
C2P C3P H3PA 110.8 . . ?
C4P C3P H3PA 110.8 . . ?
C2P C3P H3PB 110.8 . . ?
C4P C3P H3PB 110.8 . . ?
H3PA C3P H3PB 108.9 . . ?
C5P C4P C3P 106.8(15) . . ?
C5P C4P H4PA 110.4 . . ?
C3P C4P H4PA 110.4 . . ?
C5P C4P H4PB 110.4 . . ?
C3P C4P H4PB 110.4 . . ?
H4PA C4P H4PB 108.6 . . ?
C4P C5P H5PA 109.5 . . ?
C4P C5P H5PB 109.5 . . ?
H5PA C5P H5PB 109.5 . . ?
C4P C5P H5PC 109.5 . . ?
H5PA C5P H5PC 109.5 . . ?
H5PB C5P H5PC 109.5 . . ?

_refine_diff_density_max         2.363
_refine_diff_density_min         -1.641
_refine_diff_density_rms         0.174



