# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_ewrf_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2144003'
loop_
_audit_author_name
_audit_author_address
xu
;Dalian University of Technology
China
;
_audit_update_record             
;
2022-01-24 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H43 B F4 N4'
_chemical_formula_weight         630.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.4122(4)
_cell_length_b                   15.2241(6)
_cell_length_c                   24.3198(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3484.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9849
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      25.04

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_F_000             1336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.085
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            113683
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_av_R_equivalents  0.0890
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.143
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6133
_reflns_number_gt                5216
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.771
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0776P)²+1.6428P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 2003 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6133
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0639
_refine_ls_wR_factor_ref         0.1706
_refine_ls_wR_factor_gt          0.1631
_refine_ls_goodness_of_fit_ref   1.213
_refine_ls_restrained_S_all      1.213
_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
C2 C 0.5129(5) 0.4412(3) 0.08877(14) 0.0301(9) Uani 1 1 d . . . . .
H2A H 0.555850 0.401355 0.063732 0.036 Uiso 1 1 calc R U . . .
F1 F 0.3038(4) 0.4235(3) 0.48011(14) 0.0825(12) Uani 1 1 d . . . . .
C1 C 0.3968(6) 0.4858(4) 0.07511(18) 0.0505(13) Uani 1 1 d . . . . .
H1 H 0.357480 0.476710 0.039583 0.061 Uiso 1 1 calc R U . . .
B1 B 0.2364(6) 0.4527(4) 0.4332(3) 0.0456(13) Uani 1 1 d . . . . .
N2 N 0.7013(4) 0.5282(2) 0.39892(13) 0.0293(8) Uani 1 1 d . . . . .
N1 N 0.3297(6) 0.5451(4) 0.11019(19) 0.0692(15) Uani 1 1 d . . . . .
F2 F 0.3310(4) 0.4517(5) 0.39260(15) 0.146(3) Uani 1 1 d . . . . .
N3 N 0.6877(4) 0.5277(2) 0.48727(13) 0.0272(7) Uani 1 1 d . . . . .
C3 C 0.3852(5) 0.5548(3) 0.16244(18) 0.0423(11) Uani 1 1 d . . . . .
H3 H 0.340466 0.593352 0.187832 0.051 Uiso 1 1 calc R U . . .
F3 F 0.1243(6) 0.4064(4) 0.4189(3) 0.149(3) Uani 1 1 d . . . . .
C5 C 0.5669(5) 0.4542(3) 0.13833(17) 0.0403(11) Uani 1 1 d . . . . .
H5 H 0.652500 0.424432 0.147397 0.048 Uiso 1 1 calc R U . . .
C36 C 0.5017(5) 0.3981(4) 0.79121(17) 0.0477(13) Uani 1 1 d . . . . .
H36A H 0.546099 0.354310 0.813069 0.057 Uiso 1 1 calc R U . . .
F4 F 0.1883(6) 0.5349(3) 0.44146(16) 0.1143(18) Uani 1 1 d . . . . .
C4 C 0.5066(5) 0.5085(3) 0.17816(17) 0.0347(10) Uani 1 1 d . . . . .
C6 C 0.5655(4) 0.5143(3) 0.23434(16) 0.0327(9) Uani 1 1 d . . . . .
C7 C 0.5626(5) 0.5936(3) 0.26328(17) 0.0348(10) Uani 1 1 d . . . . .
H7 H 0.527378 0.644741 0.245485 0.042 Uiso 1 1 calc R U . . .
C9 C 0.6584(5) 0.5234(3) 0.34147(15) 0.0307(9) Uani 1 1 d . . . . .
C8 C 0.6094(5) 0.5999(3) 0.31692(17) 0.0337(10) Uani 1 1 d . . . . .
C10 C 0.6713(5) 0.4437(3) 0.31429(17) 0.0352(10) Uani 1 1 d . . . . .
C11 C 0.6214(5) 0.4408(3) 0.26020(17) 0.0368(10) Uani 1 1 d . . . . .
H11 H 0.626029 0.386972 0.240555 0.044 Uiso 1 1 calc R U . . .
C12 C 0.6004(5) 0.6871(3) 0.34758(18) 0.0403(11) Uani 1 1 d . . . . .
H12 H 0.649476 0.679819 0.383758 0.048 Uiso 1 1 calc R U . . .
C13 C 0.6756(6) 0.7604(3) 0.3162(2) 0.0541(14) Uani 1 1 d . . . . .
H13A H 0.776164 0.745401 0.311700 0.081 Uiso 1 1 calc R U . . .
H13B H 0.667278 0.815516 0.336755 0.081 Uiso 1 1 calc R U . . .
H13C H 0.631582 0.767360 0.279918 0.081 Uiso 1 1 calc R U . . .
C14 C 0.4468(6) 0.7110(4) 0.3589(3) 0.0634(16) Uani 1 1 d . . . . .
H14A H 0.443299 0.764018 0.381772 0.095 Uiso 1 1 calc R U . . .
H14B H 0.400201 0.662487 0.378262 0.095 Uiso 1 1 calc R U . . .
H14C H 0.397756 0.722082 0.324063 0.095 Uiso 1 1 calc R U . . .
C15 C 0.7277(6) 0.3618(3) 0.34174(19) 0.0473(12) Uani 1 1 d . . . . .
H15 H 0.768558 0.379496 0.378048 0.057 Uiso 1 1 calc R U . . .
C18 C 0.6147(4) 0.5133(2) 0.44107(17) 0.0300(9) Uani 1 1 d . . . . .
H18 H 0.518104 0.495491 0.438736 0.036 Uiso 1 1 calc R U . . .
C19 C 0.8327(5) 0.5530(3) 0.41840(17) 0.0371(10) Uani 1 1 d . . . . .
H19 H 0.913833 0.567536 0.396997 0.045 Uiso 1 1 calc R U . . .
C20 C 0.8240(5) 0.5525(3) 0.47375(17) 0.0356(10) Uani 1 1 d . . . . .
H20 H 0.898025 0.566732 0.498757 0.043 Uiso 1 1 calc R U . . .
C21 C 0.6345(4) 0.5157(3) 0.54282(15) 0.0290(9) Uani 1 1 d . . . . .
C22 C 0.6516(5) 0.4338(3) 0.56711(16) 0.0332(10) Uani 1 1 d . . . . .
C23 C 0.6026(5) 0.4240(3) 0.62063(17) 0.0353(10) Uani 1 1 d . . . . .
H23 H 0.611338 0.368310 0.637918 0.042 Uiso 1 1 calc R U . . .
C24 C 0.5411(5) 0.4927(3) 0.64979(17) 0.0336(10) Uani 1 1 d . . . . .
C25 C 0.5277(5) 0.5735(3) 0.62359(17) 0.0334(10) Uani 1 1 d . . . . .
H25 H 0.486323 0.621167 0.643053 0.040 Uiso 1 1 calc R U . . .
C26 C 0.5731(4) 0.5867(3) 0.56977(16) 0.0308(9) Uani 1 1 d . . . . .
C27 C 0.5509(5) 0.6751(3) 0.54174(18) 0.0406(11) Uani 1 1 d . . . . .
H27 H 0.612497 0.676660 0.508247 0.049 Uiso 1 1 calc R U . . .
C28 C 0.3969(7) 0.6852(4) 0.5231(3) 0.0669(17) Uani 1 1 d . . . . .
H28A H 0.334790 0.688693 0.555331 0.100 Uiso 1 1 calc R U . . .
H28B H 0.369786 0.634434 0.500623 0.100 Uiso 1 1 calc R U . . .
H28C H 0.387221 0.738994 0.501231 0.100 Uiso 1 1 calc R U . . .
C29 C 0.5930(6) 0.7521(3) 0.5782(2) 0.0568(14) Uani 1 1 d . . . . .
H29A H 0.689032 0.742472 0.592619 0.085 Uiso 1 1 calc R U . . .
H29B H 0.525944 0.756933 0.608876 0.085 Uiso 1 1 calc R U . . .
H29C H 0.591287 0.806441 0.556626 0.085 Uiso 1 1 calc R U . . .
C30 C 0.7185(7) 0.3563(3) 0.53778(19) 0.0505(13) Uani 1 1 d . . . . .
H30 H 0.768788 0.379267 0.504542 0.061 Uiso 1 1 calc R U . . .
C31 C 0.6066(9) 0.2942(4) 0.5186(3) 0.097(3) Uani 1 1 d . . . . .
H31A H 0.557604 0.268977 0.550488 0.145 Uiso 1 1 calc R U . . .
H31B H 0.650575 0.246951 0.497146 0.145 Uiso 1 1 calc R U . . .
H31C H 0.537999 0.325689 0.495604 0.145 Uiso 1 1 calc R U . . .
C32 C 0.8266(6) 0.3087(4) 0.5727(3) 0.0647(16) Uani 1 1 d . . . . .
H32A H 0.779450 0.283711 0.605085 0.097 Uiso 1 1 calc R U . . .
H32B H 0.900156 0.350115 0.584596 0.097 Uiso 1 1 calc R U . . .
H32C H 0.870184 0.261449 0.551208 0.097 Uiso 1 1 calc R U . . .
C33 C 0.5495(5) 0.4168(4) 0.74075(19) 0.0528(13) Uani 1 1 d . . . . .
H33 H 0.629722 0.385268 0.727558 0.063 Uiso 1 1 calc R U . . .
C34 C 0.4895(5) 0.4789(3) 0.70678(17) 0.0373(11) Uani 1 1 d . . . . .
C35 C 0.3776(5) 0.5271(4) 0.72860(18) 0.0478(12) Uani 1 1 d . . . . .
H35 H 0.335309 0.572567 0.707465 0.057 Uiso 1 1 calc R U . . .
N4 N 0.3271(6) 0.5093(4) 0.7809(2) 0.0774(16) Uani 1 1 d . . . . .
C37 C 0.3918(6) 0.4420(4) 0.8096(2) 0.0588(15) Uani 1 1 d . . . . .
H37 H 0.354567 0.426754 0.844674 0.071 Uiso 1 1 calc R U . . .
C17 C 0.6084(9) 0.2979(4) 0.3527(3) 0.089(2) Uani 1 1 d . . . . .
H17A H 0.526030 0.329745 0.367163 0.133 Uiso 1 1 calc R U . . .
H17B H 0.639673 0.254118 0.379588 0.133 Uiso 1 1 calc R U . . .
H17C H 0.582133 0.268437 0.318319 0.133 Uiso 1 1 calc R U . . .
C16 C 0.8447(8) 0.3173(5) 0.3090(3) 0.094(2) Uani 1 1 d . . . . .
H16A H 0.878629 0.265590 0.329121 0.142 Uiso 1 1 calc R U . . .
H16B H 0.923496 0.358418 0.303591 0.142 Uiso 1 1 calc R U . . .
H16C H 0.807370 0.298992 0.273154 0.142 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
C2 C5 1.323(6) . ?
C2 C1 1.328(7) . ?
C2 H2A 0.9500 . ?
F1 B1 1.378(7) . ?
C1 N1 1.393(7) . ?
C1 H1 0.9500 . ?
B1 F3 1.315(7) . ?
B1 F2 1.330(7) . ?
B1 F4 1.347(7) . ?
N2 C18 1.329(5) . ?
N2 C19 1.377(6) . ?
N2 C9 1.456(5) . ?
N1 C3 1.382(6) . ?
N3 C18 1.336(5) . ?
N3 C20 1.377(6) . ?
N3 C21 1.452(5) . ?
C3 C4 1.396(7) . ?
C3 H3 0.9500 . ?
C5 C4 1.395(6) . ?
C5 H5 0.9500 . ?
C36 C37 1.310(8) . ?
C36 C33 1.338(6) . ?
C36 H36A 0.9500 . ?
C4 C6 1.477(6) . ?
C6 C11 1.386(6) . ?
C6 C7 1.399(6) . ?
C7 C8 1.380(6) . ?
C7 H7 0.9500 . ?
C9 C8 1.388(6) . ?
C9 C10 1.387(6) . ?
C8 C12 1.525(6) . ?
C10 C11 1.397(6) . ?
C10 C15 1.510(6) . ?
C11 H11 0.9500 . ?
C12 C14 1.515(8) . ?
C12 C13 1.526(7) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.509(9) . ?
C15 C16 1.519(9) . ?
C15 H15 1.0000 . ?
C18 H18 0.9500 . ?
C19 C20 1.349(6) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.390(6) . ?
C21 C22 1.388(6) . ?
C22 C23 1.389(6) . ?
C22 C30 1.516(6) . ?
C23 C24 1.389(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.391(6) . ?
C24 C34 1.483(6) . ?
C25 C26 1.391(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.524(6) . ?
C27 C29 1.522(7) . ?
C27 C28 1.527(8) . ?
C27 H27 1.0000 . ?
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 C31 1.490(9) . ?
C30 C32 1.510(8) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.377(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(7) . ?
C35 N4 1.384(6) . ?
C35 H35 0.9500 . ?
N4 C37 1.381(8) . ?
C37 H37 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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
C5 C2 C1 117.9(4) . . ?
C5 C2 H2A 121.0 . . ?
C1 C2 H2A 121.0 . . ?
C2 C1 N1 123.4(4) . . ?
C2 C1 H1 118.3 . . ?
N1 C1 H1 118.3 . . ?
F3 B1 F2 109.5(6) . . ?
F3 B1 F4 105.5(5) . . ?
F2 B1 F4 110.2(6) . . ?
F3 B1 F1 114.6(5) . . ?
F2 B1 F1 107.6(4) . . ?
F4 B1 F1 109.4(5) . . ?
C18 N2 C19 109.4(3) . . ?
C18 N2 C9 124.1(4) . . ?
C19 N2 C9 126.3(3) . . ?
C3 N1 C1 117.5(5) . . ?
C18 N3 C20 108.9(3) . . ?
C18 N3 C21 125.7(3) . . ?
C20 N3 C21 125.3(3) . . ?
N1 C3 C4 120.4(5) . . ?
N1 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C2 C5 C4 124.4(5) . . ?
C2 C5 H5 117.8 . . ?
C4 C5 H5 117.8 . . ?
C37 C36 C33 118.1(5) . . ?
C37 C36 H36A 120.9 . . ?
C33 C36 H36A 120.9 . . ?
C5 C4 C3 116.3(4) . . ?
C5 C4 C6 121.7(4) . . ?
C3 C4 C6 122.0(4) . . ?
C11 C6 C7 118.4(4) . . ?
C11 C6 C4 121.0(4) . . ?
C7 C6 C4 120.6(4) . . ?
C8 C7 C6 121.9(4) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C8 C9 C10 123.9(4) . . ?
C8 C9 N2 117.6(4) . . ?
C10 C9 N2 118.5(4) . . ?
C7 C8 C9 117.1(4) . . ?
C7 C8 C12 120.3(4) . . ?
C9 C8 C12 122.6(4) . . ?
C9 C10 C11 116.5(4) . . ?
C9 C10 C15 122.8(4) . . ?
C11 C10 C15 120.6(4) . . ?
C6 C11 C10 122.0(4) . . ?
C6 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C14 C12 C8 110.6(4) . . ?
C14 C12 C13 111.0(4) . . ?
C8 C12 C13 111.5(4) . . ?
C14 C12 H12 107.9 . . ?
C8 C12 H12 107.9 . . ?
C13 C12 H12 107.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C15 C10 110.4(5) . . ?
C17 C15 C16 110.1(5) . . ?
C10 C15 C16 113.1(5) . . ?
C17 C15 H15 107.7 . . ?
C10 C15 H15 107.7 . . ?
C16 C15 H15 107.7 . . ?
N2 C18 N3 107.8(3) . . ?
N2 C18 H18 126.1 . . ?
N3 C18 H18 126.1 . . ?
C20 C19 N2 106.7(4) . . ?
C20 C19 H19 126.7 . . ?
N2 C19 H19 126.7 . . ?
C19 C20 N3 107.3(4) . . ?
C19 C20 H20 126.4 . . ?
N3 C20 H20 126.4 . . ?
C26 C21 C22 123.1(3) . . ?
C26 C21 N3 118.9(3) . . ?
C22 C21 N3 118.0(3) . . ?
C23 C22 C21 117.2(4) . . ?
C23 C22 C30 119.7(4) . . ?
C21 C22 C30 123.2(4) . . ?
C24 C23 C22 122.4(4) . . ?
C24 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
C23 C24 C25 118.0(4) . . ?
C23 C24 C34 120.5(4) . . ?
C25 C24 C34 121.5(4) . . ?
C24 C25 C26 122.0(4) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C21 C26 C25 117.3(4) . . ?
C21 C26 C27 122.2(3) . . ?
C25 C26 C27 120.4(4) . . ?
C26 C27 C29 112.6(4) . . ?
C26 C27 C28 110.6(4) . . ?
C29 C27 C28 110.1(4) . . ?
C26 C27 H27 107.8 . . ?
C29 C27 H27 107.8 . . ?
C28 C27 H27 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C22 110.4(5) . . ?
C31 C30 C32 110.4(5) . . ?
C22 C30 C32 112.8(4) . . ?
C31 C30 H30 107.7 . . ?
C22 C30 H30 107.7 . . ?
C32 C30 H30 107.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C36 C33 C34 123.9(5) . . ?
C36 C33 H33 118.0 . . ?
C34 C33 H33 118.0 . . ?
C35 C34 C33 116.4(4) . . ?
C35 C34 C24 122.1(4) . . ?
C33 C34 C24 121.5(4) . . ?
C34 C35 N4 120.5(5) . . ?
C34 C35 H35 119.7 . . ?
N4 C35 H35 119.7 . . ?
C37 N4 C35 117.3(5) . . ?
C36 C37 N4 123.5(5) . . ?
C36 C37 H37 118.2 . . ?
N4 C37 H37 118.2 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

_refine_diff_density_max         0.498
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.056

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2144004'
loop_
_audit_author_name
_audit_author_address
xu
;Dalian University of Technology
China
;
_audit_update_record             
;
2022-01-24 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H42 Au Cl N4'
_chemical_formula_weight         775.16

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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.2790(4)
_cell_length_b                   15.5601(6)
_cell_length_c                   24.1767(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3490.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9997
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      27.52

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_F_000             1552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    4.321
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21530
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.351
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             6013
_reflns_number_gt                5885
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.745
_reflns_Friedel_fraction_max     0.959
_reflns_Friedel_fraction_full    0.959

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1273P)²+37.5122P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.18(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6013
_refine_ls_number_parameters     384
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0584
_refine_ls_wR_factor_ref         0.1795
_refine_ls_wR_factor_gt          0.1784
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

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
Au1 Au 0.11342(6) 1.02316(4) -0.06336(2) 0.0250(2) Uani 1 1 d . . . . .
Cl1 Cl 0.3520(2) 1.07816(14) -0.06782(10) 0.0012(5) Uiso 1 1 d . . . . .
C2 C 0.173(3) 0.9567(16) -0.3968(9) 0.053(6) Uani 1 1 d . . . . .
H2 H 0.253687 0.925761 -0.410331 0.064 Uiso 1 1 calc R U . . .
N2 N -0.1800(14) 0.9650(9) -0.1017(5) 0.024(3) Uani 1 1 d . . . . .
N3 N -0.1655(15) 0.9646(8) -0.0134(5) 0.024(3) Uani 1 1 d . . . . .
C35 C 0.181(2) 0.9892(18) 0.2840(8) 0.048(5) Uani 1 1 d . . . . .
H35 H 0.257301 0.958611 0.301197 0.057 Uiso 1 1 calc R U . . .
C1 C 0.103(2) 1.0159(16) -0.4306(8) 0.048(5) Uani 1 1 d . . . . .
H1 H 0.139123 1.024594 -0.466896 0.058 Uiso 1 1 calc R U . . .
N1 N -0.015(2) 1.0620(13) -0.4146(6) 0.048(5) Uani 1 1 d . . . . .
C5 C -0.058(2) 1.0472(12) -0.3630(7) 0.036(4) Uani 1 1 d . . . . .
H5 H -0.140711 1.077473 -0.350513 0.044 Uiso 1 1 calc R U . . .
C4 C 0.006(2) 0.9923(11) -0.3263(6) 0.032(4) Uani 1 1 d . . . . .
C3 C 0.122(2) 0.9426(13) -0.3411(8) 0.039(4) Uani 1 1 d . U . . .
H3 H 0.164958 0.902077 -0.316804 0.046 Uiso 1 1 calc R U . . .
C6 C -0.058(2) 0.9848(13) -0.2683(6) 0.031(4) Uani 1 1 d . . . . .
C7 C -0.107(2) 1.0547(10) -0.2408(6) 0.029(4) Uani 1 1 d . . . . .
H7 H -0.114946 1.107713 -0.260093 0.034 Uiso 1 1 calc R U . . .
C8 C -0.148(2) 1.0517(10) -0.1851(7) 0.032(4) Uani 1 1 d . . . . .
C9 C -0.1394(19) 0.9698(11) -0.1588(6) 0.027(3) Uani 1 1 d . . . . .
C10 C -0.096(2) 0.8973(10) -0.1855(7) 0.032(4) Uani 1 1 d . . . . .
C11 C -0.054(2) 0.9048(11) -0.2407(7) 0.030(4) Uani 1 1 d . . . . .
H11 H -0.022963 0.855129 -0.260131 0.037 Uiso 1 1 calc R U . . .
C12 C -0.204(3) 1.1309(12) -0.1565(9) 0.044(5) Uani 1 1 d . . . . .
H12 H -0.233296 1.113626 -0.118209 0.053 Uiso 1 1 calc R U . . .
C13 C -0.089(4) 1.1980(15) -0.1511(12) 0.071(8) Uani 1 1 d . . . . .
H13A H -0.004094 1.172941 -0.132980 0.106 Uiso 1 1 calc R U . . .
H13B H -0.061649 1.218738 -0.187979 0.106 Uiso 1 1 calc R U . . .
H13C H -0.124843 1.246111 -0.128963 0.106 Uiso 1 1 calc R U . . .
C14 C -0.339(4) 1.1691(19) -0.1850(15) 0.079(9) Uani 1 1 d . . . . .
H14A H -0.413239 1.124669 -0.188241 0.119 Uiso 1 1 calc R U . . .
H14B H -0.375833 1.217075 -0.162973 0.119 Uiso 1 1 calc R U . . .
H14C H -0.312639 1.189701 -0.221989 0.119 Uiso 1 1 calc R U . . .
C15 C -0.088(2) 0.8115(11) -0.1571(8) 0.037(4) Uani 1 1 d . . . . .
H15 H -0.134429 0.818923 -0.120196 0.044 Uiso 1 1 calc R U . . .
C16 C 0.067(3) 0.7863(14) -0.1458(12) 0.061(7) Uani 1 1 d . . . . .
H16A H 0.069153 0.730281 -0.127338 0.092 Uiso 1 1 calc R U . . .
H16B H 0.119824 0.782816 -0.180818 0.092 Uiso 1 1 calc R U . . .
H16C H 0.111949 0.829558 -0.121934 0.092 Uiso 1 1 calc R U . . .
C17 C -0.171(3) 0.7435(12) -0.1866(10) 0.051(5) Uani 1 1 d . . . . .
H17A H -0.270192 0.763612 -0.192703 0.076 Uiso 1 1 calc R U . . .
H17B H -0.125788 0.731257 -0.222305 0.076 Uiso 1 1 calc R U . . .
H17C H -0.173116 0.691114 -0.164132 0.076 Uiso 1 1 calc R U . . .
C18 C -0.3112(17) 0.9403(11) -0.0822(6) 0.024(3) Uani 1 1 d . U . . .
H18 H -0.392850 0.926750 -0.104255 0.029 Uiso 1 1 calc R U . . .
C19 C -0.306(2) 0.9381(12) -0.0267(8) 0.035(4) Uani 1 1 d . . . . .
H19 H -0.381255 0.922279 -0.001982 0.042 Uiso 1 1 calc R U . . .
C20 C -0.0872(18) 0.9817(9) -0.0585(6) 0.028(3) Uani 1 1 d . . . . .
C21 C -0.1177(17) 0.9766(11) 0.0428(6) 0.022(3) Uani 1 1 d . . . . .
C22 C -0.1364(19) 1.0562(10) 0.0679(6) 0.025(3) Uani 1 1 d . . . . .
C23 C -0.0893(19) 1.0661(11) 0.1210(7) 0.029(4) Uani 1 1 d . . . . .
H23 H -0.097711 1.121040 0.137748 0.035 Uiso 1 1 calc R U . . .
C24 C -0.0306(18) 1.0006(13) 0.1511(7) 0.032(4) Uani 1 1 d . . . . .
C25 C -0.0169(19) 0.9206(12) 0.1255(7) 0.029(4) Uani 1 1 d . . . . .
H25 H 0.021781 0.874163 0.146175 0.035 Uiso 1 1 calc R U . . .
C26 C -0.0577(19) 0.9060(11) 0.0706(8) 0.029(4) Uani 1 1 d . . . . .
C27 C -0.205(3) 1.1320(13) 0.0363(8) 0.044(5) Uani 1 1 d . . . . .
H27 H -0.248318 1.110376 0.001106 0.053 Uiso 1 1 calc R U . . .
C28 C -0.073(3) 1.1979(15) 0.0219(12) 0.071(9) Uani 1 1 d . . . . .
H28A H -0.000181 1.167908 0.000024 0.107 Uiso 1 1 calc R U . . .
H28B H -0.111042 1.246688 0.000662 0.107 Uiso 1 1 calc R U . . .
H28C H -0.030274 1.218883 0.056343 0.107 Uiso 1 1 calc R U . . .
C29 C -0.320(3) 1.1773(15) 0.0702(11) 0.057(6) Uani 1 1 d . . . . .
H29A H -0.360343 1.224816 0.048712 0.085 Uiso 1 1 calc R U . . .
H29B H -0.396391 1.136423 0.079594 0.085 Uiso 1 1 calc R U . . .
H29C H -0.276714 1.199746 0.104309 0.085 Uiso 1 1 calc R U . . .
C30 C -0.032(2) 0.8204(12) 0.0440(7) 0.032(4) Uani 1 1 d . . . . .
H30 H -0.092922 0.818967 0.009954 0.038 Uiso 1 1 calc R U . . .
C31 C -0.077(3) 0.7455(13) 0.0785(10) 0.051(5) Uani 1 1 d . . . . .
H31A H -0.176764 0.753352 0.090555 0.076 Uiso 1 1 calc R U . . .
H31B H -0.069149 0.692599 0.056691 0.076 Uiso 1 1 calc R U . . .
H31C H -0.014004 0.741276 0.111024 0.076 Uiso 1 1 calc R U . . .
C32 C 0.120(3) 0.8105(12) 0.0250(9) 0.052(6) Uani 1 1 d . . . . .
H32A H 0.147465 0.860243 0.002415 0.079 Uiso 1 1 calc R U . . .
H32B H 0.184080 0.806669 0.057143 0.079 Uiso 1 1 calc R U . . .
H32C H 0.128934 0.757991 0.002810 0.079 Uiso 1 1 calc R U . . .
C33 C 0.0192(18) 1.0163(14) 0.2086(6) 0.032(4) Uani 1 1 d . . . . .
C37 C -0.049(2) 1.0746(14) 0.2436(7) 0.039(4) Uani 1 1 d . . . . .
H37 H -0.133649 1.101736 0.230333 0.046 Uiso 1 1 calc R U . . .
N4 N -0.003(2) 1.0957(14) 0.2949(7) 0.051(5) Uani 1 1 d . . . . .
C36 C 0.113(3) 1.0563(15) 0.3126(8) 0.049(5) Uani 1 1 d . . . . .
H36 H 0.153090 1.074215 0.346833 0.058 Uiso 1 1 calc R U . . .
C34 C 0.1378(19) 0.9669(13) 0.2310(7) 0.035(4) Uani 1 1 d . . . . .
H34 H 0.183179 0.922194 0.210743 0.042 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
Au1 C20 1.974(17) . ?
Au1 Cl1 2.376(2) . ?
C2 C3 1.44(3) . ?
C2 C1 1.39(3) . ?
C2 H2 0.9500 . ?
N2 C18 1.36(2) . ?
N2 C20 1.38(2) . ?
N2 C9 1.432(19) . ?
N3 C20 1.34(2) . ?
N3 C19 1.41(2) . ?
N3 C21 1.440(19) . ?
C35 C34 1.39(3) . ?
C35 C36 1.40(3) . ?
C35 H35 0.9500 . ?
C1 N1 1.36(3) . ?
C1 H1 0.9500 . ?
N1 C5 1.33(2) . ?
C5 C4 1.37(3) . ?
C5 H5 0.9500 . ?
C4 C3 1.37(3) . ?
C4 C6 1.53(2) . ?
C3 H3 0.9500 . ?
C6 C7 1.36(3) . ?
C6 C11 1.41(3) . ?
C7 C8 1.40(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.43(2) . ?
C8 C12 1.51(3) . ?
C9 C10 1.36(2) . ?
C10 C11 1.40(2) . ?
C10 C15 1.50(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.50(3) . ?
C12 C14 1.55(4) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.51(3) . ?
C15 C17 1.49(3) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.34(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C21 C26 1.40(2) . ?
C21 C22 1.39(2) . ?
C22 C23 1.36(2) . ?
C22 C27 1.54(2) . ?
C23 C24 1.37(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.40(3) . ?
C24 C33 1.48(2) . ?
C25 C26 1.40(2) . ?
C25 H25 0.9500 . ?
C26 C30 1.50(2) . ?
C27 C29 1.52(3) . ?
C27 C28 1.63(4) . ?
C27 H27 1.0000 . ?
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 C32 1.49(3) . ?
C30 C31 1.50(3) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C37 1.39(3) . ?
C33 C34 1.45(3) . ?
C37 N4 1.35(2) . ?
C37 H37 0.9500 . ?
N4 C36 1.31(3) . ?
C36 H36 0.9500 . ?
C34 H34 0.9500 . ?

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
C20 Au1 Cl1 177.8(4) . . ?
C3 C2 C1 120(2) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C18 N2 C20 110.4(12) . . ?
C18 N2 C9 125.7(13) . . ?
C20 N2 C9 123.8(14) . . ?
C20 N3 C19 112.1(13) . . ?
C20 N3 C21 125.2(13) . . ?
C19 N3 C21 122.7(14) . . ?
C34 C35 C36 121(2) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
N1 C1 C2 123.7(18) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C5 N1 C1 114.7(19) . . ?
N1 C5 C4 126(2) . . ?
N1 C5 H5 117.1 . . ?
C4 C5 H5 117.1 . . ?
C3 C4 C5 121.6(17) . . ?
C3 C4 C6 120.1(16) . . ?
C5 C4 C6 118.3(18) . . ?
C4 C3 C2 114(2) . . ?
C4 C3 H3 122.8 . . ?
C2 C3 H3 122.8 . . ?
C7 C6 C11 118.8(14) . . ?
C7 C6 C4 121.4(16) . . ?
C11 C6 C4 119.6(16) . . ?
C6 C7 C8 122.4(15) . . ?
C6 C7 H7 118.8 . . ?
C8 C7 H7 118.8 . . ?
C7 C8 C9 116.4(15) . . ?
C7 C8 C12 120.5(15) . . ?
C9 C8 C12 123.0(16) . . ?
C10 C9 C8 123.0(14) . . ?
C10 C9 N2 119.5(14) . . ?
C8 C9 N2 117.5(14) . . ?
C9 C10 C11 117.8(15) . . ?
C9 C10 C15 122.4(15) . . ?
C11 C10 C15 119.7(16) . . ?
C10 C11 C6 121.3(15) . . ?
C10 C11 H11 119.3 . . ?
C6 C11 H11 119.3 . . ?
C13 C12 C14 110(2) . . ?
C13 C12 C8 111(2) . . ?
C14 C12 C8 113.0(19) . . ?
C13 C12 H12 107.4 . . ?
C14 C12 H12 107.4 . . ?
C8 C12 H12 107.4 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C10 111.4(18) . . ?
C16 C15 C17 113.4(18) . . ?
C10 C15 C17 112.5(16) . . ?
C16 C15 H15 106.3 . . ?
C10 C15 H15 106.3 . . ?
C17 C15 H15 106.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 C19 108.9(15) . . ?
N2 C18 H18 125.6 . . ?
C19 C18 H18 125.6 . . ?
C18 C19 N3 104.7(16) . . ?
C18 C19 H19 127.7 . . ?
N3 C19 H19 127.7 . . ?
N3 C20 N2 104.0(13) . . ?
N3 C20 Au1 128.8(12) . . ?
N2 C20 Au1 127.2(11) . . ?
C26 C21 C22 122.5(14) . . ?
C26 C21 N3 118.3(15) . . ?
C22 C21 N3 119.2(14) . . ?
C23 C22 C21 118.1(15) . . ?
C23 C22 C27 120.8(15) . . ?
C21 C22 C27 121.1(15) . . ?
C24 C23 C22 123.1(16) . . ?
C24 C23 H23 118.4 . . ?
C22 C23 H23 118.4 . . ?
C23 C24 C25 117.6(15) . . ?
C23 C24 C33 120.1(17) . . ?
C25 C24 C33 122.2(17) . . ?
C24 C25 C26 122.8(16) . . ?
C24 C25 H25 118.6 . . ?
C26 C25 H25 118.6 . . ?
C21 C26 C25 115.8(16) . . ?
C21 C26 C30 123.5(16) . . ?
C25 C26 C30 120.6(16) . . ?
C29 C27 C22 112.1(17) . . ?
C29 C27 C28 110.4(18) . . ?
C22 C27 C28 106(2) . . ?
C29 C27 H27 109.4 . . ?
C22 C27 H27 109.4 . . ?
C28 C27 H27 109.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C30 C31 110.9(16) . . ?
C32 C30 C26 112.2(17) . . ?
C31 C30 C26 114.0(16) . . ?
C32 C30 H30 106.4 . . ?
C31 C30 H30 106.4 . . ?
C26 C30 H30 106.4 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C37 C33 C34 117.5(15) . . ?
C37 C33 C24 122.4(16) . . ?
C34 C33 C24 120.1(16) . . ?
N4 C37 C33 125.2(18) . . ?
N4 C37 H37 117.4 . . ?
C33 C37 H37 117.4 . . ?
C36 N4 C37 116.3(19) . . ?
N4 C36 C35 123.8(19) . . ?
N4 C36 H36 118.1 . . ?
C35 C36 H36 118.1 . . ?
C35 C34 C33 115.7(19) . . ?
C35 C34 H34 122.2 . . ?
C33 C34 H34 122.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C2 C1 N1 -1(3) . . . . ?
C2 C1 N1 C5 1(3) . . . . ?
C1 N1 C5 C4 1(3) . . . . ?
N1 C5 C4 C3 -3(3) . . . . ?
N1 C5 C4 C6 179.0(19) . . . . ?
C5 C4 C3 C2 3(3) . . . . ?
C6 C4 C3 C2 -179.3(17) . . . . ?
C1 C2 C3 C4 -1(3) . . . . ?
C3 C4 C6 C7 142.6(19) . . . . ?
C5 C4 C6 C7 -40(3) . . . . ?
C3 C4 C6 C11 -32(3) . . . . ?
C5 C4 C6 C11 145.6(19) . . . . ?
C11 C6 C7 C8 4(3) . . . . ?
C4 C6 C7 C8 -170.9(18) . . . . ?
C6 C7 C8 C9 -2(3) . . . . ?
C6 C7 C8 C12 -179(2) . . . . ?
C7 C8 C9 C10 -1(3) . . . . ?
C12 C8 C9 C10 176(2) . . . . ?
C7 C8 C9 N2 179.9(16) . . . . ?
C12 C8 C9 N2 -3(3) . . . . ?
C18 N2 C9 C10 -82(2) . . . . ?
C20 N2 C9 C10 95(2) . . . . ?
C18 N2 C9 C8 97(2) . . . . ?
C20 N2 C9 C8 -86(2) . . . . ?
C8 C9 C10 C11 2(3) . . . . ?
N2 C9 C10 C11 -178.5(17) . . . . ?
C8 C9 C10 C15 179.7(19) . . . . ?
N2 C9 C10 C15 -1(3) . . . . ?
C9 C10 C11 C6 -1(3) . . . . ?
C15 C10 C11 C6 -178.3(19) . . . . ?
C7 C6 C11 C10 -2(3) . . . . ?
C4 C6 C11 C10 172.5(18) . . . . ?
C7 C8 C12 C13 -67(3) . . . . ?
C9 C8 C12 C13 116(2) . . . . ?
C7 C8 C12 C14 58(3) . . . . ?
C9 C8 C12 C14 -119(2) . . . . ?
C9 C10 C15 C16 -106(2) . . . . ?
C11 C10 C15 C16 72(3) . . . . ?
C9 C10 C15 C17 126(2) . . . . ?
C11 C10 C15 C17 -57(3) . . . . ?
C20 N2 C18 C19 -1(2) . . . . ?
C9 N2 C18 C19 175.8(16) . . . . ?
N2 C18 C19 N3 1(2) . . . . ?
C20 N3 C19 C18 0(2) . . . . ?
C21 N3 C19 C18 175.9(15) . . . . ?
C19 N3 C20 N2 -0.5(17) . . . . ?
C21 N3 C20 N2 -176.7(14) . . . . ?
C19 N3 C20 Au1 178.5(12) . . . . ?
C21 N3 C20 Au1 2(2) . . . . ?
C18 N2 C20 N3 1.2(17) . . . . ?
C9 N2 C20 N3 -176.2(14) . . . . ?
C18 N2 C20 Au1 -177.8(11) . . . . ?
C9 N2 C20 Au1 5(2) . . . . ?
C20 N3 C21 C26 -94.7(19) . . . . ?
C19 N3 C21 C26 90(2) . . . . ?
C20 N3 C21 C22 87(2) . . . . ?
C19 N3 C21 C22 -89(2) . . . . ?
C26 C21 C22 C23 2(3) . . . . ?
N3 C21 C22 C23 -179.5(15) . . . . ?
C26 C21 C22 C27 -179.1(18) . . . . ?
N3 C21 C22 C27 -1(2) . . . . ?
C21 C22 C23 C24 -3(3) . . . . ?
C27 C22 C23 C24 178.7(18) . . . . ?
C22 C23 C24 C25 1(3) . . . . ?
C22 C23 C24 C33 179.6(17) . . . . ?
C23 C24 C25 C26 1(3) . . . . ?
C33 C24 C25 C26 -177.2(17) . . . . ?
C22 C21 C26 C25 0(2) . . . . ?
N3 C21 C26 C25 -178.3(15) . . . . ?
C22 C21 C26 C30 -177.8(16) . . . . ?
N3 C21 C26 C30 4(3) . . . . ?
C24 C25 C26 C21 -2(3) . . . . ?
C24 C25 C26 C30 175.9(17) . . . . ?
C23 C22 C27 C29 -48(3) . . . . ?
C21 C22 C27 C29 133.1(19) . . . . ?
C23 C22 C27 C28 72(2) . . . . ?
C21 C22 C27 C28 -106(2) . . . . ?
C21 C26 C30 C32 97(2) . . . . ?
C25 C26 C30 C32 -80(2) . . . . ?
C21 C26 C30 C31 -135.5(19) . . . . ?
C25 C26 C30 C31 47(2) . . . . ?
C23 C24 C33 C37 33(3) . . . . ?
C25 C24 C33 C37 -148(2) . . . . ?
C23 C24 C33 C34 -149.9(19) . . . . ?
C25 C24 C33 C34 29(3) . . . . ?
C34 C33 C37 N4 8(3) . . . . ?
C24 C33 C37 N4 -176(2) . . . . ?
C33 C37 N4 C36 -1(4) . . . . ?
C37 N4 C36 C35 -7(4) . . . . ?
C34 C35 C36 N4 8(4) . . . . ?
C36 C35 C34 C33 -1(3) . . . . ?
C37 C33 C34 C35 -6(3) . . . . ?
C24 C33 C34 C35 176.9(19) . . . . ?

_refine_diff_density_max         7.438
_refine_diff_density_min         -1.393
_refine_diff_density_rms         0.246

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

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2144005'
loop_
_audit_author_name
_audit_author_address
xu
;Dalian University of Technology
China
;
_audit_update_record             
;
2022-01-24 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C517 H643 Au12 B12 Cl12 F48 N63 O28 Pd6'
_chemical_formula_weight         12657.02

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   30.373(3)
_cell_length_b                   30.373(3)
_cell_length_c                   77.172(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     61655(15)
_cell_formula_units_Z            3
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9539
_cell_measurement_theta_min      2.248
_cell_measurement_theta_max      24.294

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.023
_exptl_crystal_F_000             18990
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.352
_shelx_estimated_absorpt_T_min   0.614
_shelx_estimated_absorpt_T_max   0.651
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            545606
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_av_R_equivalents  0.0990
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -91
_diffrn_reflns_limit_l_max       91
_diffrn_reflns_theta_min         1.341
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             24104
_reflns_number_gt                17692
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.3000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24104
_refine_ls_number_parameters     1038
_refine_ls_number_restraints     617
_refine_ls_R_factor_all          0.1278
_refine_ls_R_factor_gt           0.0991
_refine_ls_wR_factor_ref         0.3620
_refine_ls_wR_factor_gt          0.3268
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001

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
Au1 Au 0.37667(2) 0.49644(2) 0.02190(2) 0.0767(2) Uani 1 1 d . . . . .
Au2 Au 0.66364(19) 0.55118(17) 0.18275(6) 0.0972(13) Uani 0.5 1 d . . P . .
Au2' Au 0.6690(2) 0.56363(18) 0.18637(6) 0.0898(10) Uani 0.5 1 d . . P . .
Pd1 Pd 0.74511(2) 0.73051(2) 0.05947(2) 0.0358(2) Uani 1 1 d . . . . .
Cl1 Cl 0.7303(5) 0.6154(4) 0.20668(11) 0.095(3) Uani 0.5 1 d . U P . .
Cl1' Cl 0.7361(4) 0.6016(4) 0.20153(15) 0.106(3) Uani 0.5 1 d . U P . .
Cl2 Cl 0.38557(9) 0.54200(7) -0.00415(2) 0.0555(5) Uani 1 1 d . . . . .
N1 N 0.7034(2) 0.6607(2) 0.04916(8) 0.0447(14) Uani 1 1 d . . . . .
N2 N 0.4109(3) 0.4656(4) 0.05361(12) 0.086(3) Uani 1 1 d . . . . .
N3 N 0.3288(3) 0.4229(4) 0.05129(11) 0.079(3) Uani 1 1 d . . . . .
N4 N 0.0376(2) 0.2769(3) 0.04028(8) 0.0465(15) Uani 1 1 d . . . . .
N5 N 0.7683(2) 0.7024(2) 0.07890(8) 0.0425(14) Uani 1 1 d . . . . .
N6 N 0.6033(4) 0.5149(4) 0.15147(11) 0.087(3) Uani 1 1 d . . . . .
N7 N 0.5644(5) 0.4702(4) 0.17400(14) 0.093(3) Uani 1 1 d . . . . .
N8 N 0.4672(2) 0.3449(2) 0.26420(8) 0.0461(14) Uani 1 1 d . . . . .
C101 C 0.7274(3) 0.6388(4) 0.04164(14) 0.069(3) Uani 1 1 d . . . . .
H10A H 0.763473 0.656360 0.041808 0.083 Uiso 1 1 calc R U . . .
C102 C 0.7030(4) 0.5939(4) 0.0340(2) 0.101(5) Uani 1 1 d . . . . .
H10B H 0.721276 0.580462 0.028139 0.121 Uiso 1 1 calc R U . . .
C103 C 0.6498(4) 0.5664(5) 0.0347(2) 0.106(5) Uani 1 1 d . . . . .
H10C H 0.631617 0.533838 0.029437 0.127 Uiso 1 1 calc R U . . .
C104 C 0.6241(3) 0.5861(3) 0.04298(11) 0.055(2) Uani 1 1 d . . . . .
C105 C 0.6526(3) 0.6348(3) 0.04997(9) 0.0443(17) Uani 1 1 d . . . . .
H10D H 0.635425 0.650000 0.055441 0.053 Uiso 1 1 calc R U . . .
C106 C 0.5666(3) 0.5563(3) 0.04437(12) 0.057(2) Uani 1 1 d . . . . .
C107 C 0.5401(4) 0.5118(4) 0.03648(16) 0.081(3) Uani 1 1 d . . . . .
H10E H 0.557154 0.499656 0.029303 0.098 Uiso 1 1 calc R U . . .
C108 C 0.4856(4) 0.4814(5) 0.03863(19) 0.092(4) Uani 1 1 d . . . . .
C109 C 0.4647(4) 0.4984(4) 0.04953(14) 0.080(3) Uani 1 1 d . . . . .
C110 C 0.4896(4) 0.5465(5) 0.05750(16) 0.081(3) Uani 1 1 d . . . . .
C111 C 0.5413(3) 0.5735(4) 0.05455(15) 0.079(3) Uani 1 1 d . . . . .
H11A H 0.560507 0.605870 0.059889 0.094 Uiso 1 1 calc R U . . .
C112 C 0.4546(11) 0.4325(11) 0.0262(4) 0.089(7) Uiso 0.5 1 d . . P A 1
H11B H 0.417692 0.415645 0.029213 0.107 Uiso 0.5 1 calc R U P A 1
C113 C 0.4735(12) 0.3972(12) 0.0302(4) 0.105(8) Uiso 0.5 1 d . . P A 1
H11C H 0.468211 0.388257 0.042514 0.157 Uiso 0.5 1 calc R U P A 1
H11D H 0.454983 0.366349 0.023189 0.157 Uiso 0.5 1 calc R U P A 1
H11E H 0.509886 0.413666 0.027513 0.157 Uiso 0.5 1 calc R U P A 1
C114 C 0.4616(11) 0.4495(11) 0.0064(4) 0.092(7) Uiso 0.5 1 d . . P A 1
H11F H 0.448436 0.472705 0.004556 0.137 Uiso 0.5 1 calc R U P A 1
H11G H 0.497767 0.466685 0.003350 0.137 Uiso 0.5 1 calc R U P A 1
H11H H 0.442863 0.419368 -0.000974 0.137 Uiso 0.5 1 calc R U P A 1
C12A C 0.4617(11) 0.4209(11) 0.0334(3) 0.090(7) Uiso 0.5 1 d D . P A 2
H12A H 0.427300 0.403846 0.038927 0.108 Uiso 0.5 1 calc R U P A 2
C13A C 0.4864(14) 0.3939(14) 0.0408(5) 0.128(11) Uiso 0.5 1 d D . P A 2
H13A H 0.487419 0.396897 0.053411 0.192 Uiso 0.5 1 calc R U P A 2
H13B H 0.466970 0.357873 0.037506 0.192 Uiso 0.5 1 calc R U P A 2
H13C H 0.521069 0.408814 0.036242 0.192 Uiso 0.5 1 calc R U P A 2
C14A C 0.4507(13) 0.4276(14) 0.0145(4) 0.112(9) Uiso 0.5 1 d D . P A 2
H14A H 0.433756 0.447752 0.014028 0.168 Uiso 0.5 1 calc R U P A 2
H14B H 0.482791 0.445049 0.008035 0.168 Uiso 0.5 1 calc R U P A 2
H14C H 0.428692 0.394108 0.009298 0.168 Uiso 0.5 1 calc R U P A 2
C115 C 0.4630(8) 0.5581(8) 0.0713(3) 0.062(5) Uiso 0.5 1 d . . P B 1
H11I H 0.426146 0.531777 0.071013 0.074 Uiso 0.5 1 calc R U P B 1
C116 C 0.4686(15) 0.6097(18) 0.0669(6) 0.125(12) Uiso 0.5 1 d . . P B 1
H11J H 0.451434 0.618794 0.075768 0.188 Uiso 0.5 1 calc R U P B 1
H11K H 0.504744 0.635565 0.066563 0.188 Uiso 0.5 1 calc R U P B 1
H11L H 0.453206 0.607837 0.055570 0.188 Uiso 0.5 1 calc R U P B 1
C117 C 0.4855(12) 0.5590(12) 0.0908(4) 0.100(8) Uiso 0.5 1 d . . P B 1
H11M H 0.466657 0.566782 0.099363 0.150 Uiso 0.5 1 calc R U P B 1
H11N H 0.481715 0.525622 0.093323 0.150 Uiso 0.5 1 calc R U P B 1
H11O H 0.521601 0.584998 0.091237 0.150 Uiso 0.5 1 calc R U P B 1
C15A C 0.4618(10) 0.5769(12) 0.0657(3) 0.078(6) Uiso 0.5 1 d . . P B 2
H15A H 0.424192 0.553102 0.065929 0.094 Uiso 0.5 1 calc R U P B 2
C16A C 0.4713(15) 0.6214(15) 0.0578(6) 0.123(11) Uiso 0.5 1 d . . P B 2
H16A H 0.456627 0.613906 0.046095 0.184 Uiso 0.5 1 calc R U P B 2
H16B H 0.455971 0.637512 0.064567 0.184 Uiso 0.5 1 calc R U P B 2
H16C H 0.508102 0.644421 0.056988 0.184 Uiso 0.5 1 calc R U P B 2
C17A C 0.4841(12) 0.5828(12) 0.0856(4) 0.099(8) Uiso 0.5 1 d . . P B 2
H17A H 0.475417 0.549248 0.090101 0.148 Uiso 0.5 1 calc R U P B 2
H17B H 0.521144 0.604813 0.085469 0.148 Uiso 0.5 1 calc R U P B 2
H17C H 0.469013 0.597904 0.093049 0.148 Uiso 0.5 1 calc R U P B 2
C118 C 0.3951(4) 0.4344(6) 0.06699(18) 0.097(4) Uani 1 1 d . . . . .
H11P H 0.415654 0.430664 0.075474 0.116 Uiso 1 1 calc R U . . .
C119 C 0.3425(5) 0.4081(6) 0.06622(18) 0.119(6) Uani 1 1 d . . . . .
H11Q H 0.320047 0.384318 0.074490 0.143 Uiso 1 1 calc R U . . .
C120 C 0.3723(4) 0.4605(5) 0.04327(15) 0.088(4) Uani 1 1 d . . . . .
C121 C 0.2794(3) 0.3997(4) 0.04561(13) 0.073(3) Uani 1 1 d . . . . .
C122 C 0.2461(4) 0.4130(4) 0.05245(15) 0.084(4) Uani 1 1 d . . . . .
C123 C 0.1957(3) 0.3851(5) 0.04778(16) 0.089(4) Uani 1 1 d . . . . .
H12B H 0.171903 0.392397 0.053168 0.106 Uiso 1 1 calc R U . . .
C124 C 0.1786(3) 0.3473(5) 0.03564(13) 0.080(3) Uani 1 1 d . . . . .
C125 C 0.2127(4) 0.3346(5) 0.02840(14) 0.087(4) Uani 1 1 d . . . . .
H12C H 0.200832 0.307713 0.020195 0.104 Uiso 1 1 calc R U . . .
C126 C 0.2629(4) 0.3600(5) 0.03286(15) 0.089(4) Uani 1 1 d . . . . .
C127 C 0.2642(5) 0.4575(6) 0.0652(2) 0.117(6) Uani 1 1 d . . . . .
H12K H 0.300614 0.476665 0.064395 0.140 Uiso 0.5 1 d R U P C 1
H12J H 0.300394 0.475015 0.066795 0.140 Uiso 0.5 1 d R U P D 2
C128 C 0.2460(10) 0.4311(10) 0.0851(3) 0.082(6) Uiso 0.5 1 d . . P E 1
H12D H 0.260002 0.408670 0.087286 0.123 Uiso 0.5 1 calc R U P E 1
H12E H 0.258764 0.457999 0.093875 0.123 Uiso 0.5 1 calc R U P E 1
H12F H 0.208846 0.411315 0.085663 0.123 Uiso 0.5 1 calc R U P E 1
C129 C 0.2418(13) 0.4869(13) 0.0643(5) 0.106(9) Uiso 0.5 1 d . . P E 1
H12G H 0.256877 0.513723 0.073128 0.159 Uiso 0.5 1 calc R U P E 1
H12H H 0.247314 0.502303 0.052816 0.159 Uiso 0.5 1 calc R U P E 1
H12I H 0.205262 0.465697 0.066490 0.159 Uiso 0.5 1 calc R U P E 1
C28A C 0.2318(17) 0.4470(17) 0.0801(6) 0.141(13) Uiso 0.5 1 d . . P E 2
H28A H 0.245781 0.477045 0.087591 0.212 Uiso 0.5 1 calc R U P E 2
H28B H 0.197611 0.438411 0.076291 0.212 Uiso 0.5 1 calc R U P E 2
H28C H 0.229853 0.418294 0.086580 0.212 Uiso 0.5 1 calc R U P E 2
C29A C 0.2547(16) 0.4999(16) 0.0550(6) 0.131(12) Uiso 0.5 1 d . . P E 2
C130 C 0.2994(5) 0.3472(10) 0.0249(2) 0.156(10) Uani 1 1 d . . . . .
H13D H 0.333513 0.368898 0.030287 0.187 Uiso 1 1 calc R U . . .
C131 C 0.3046(5) 0.3544(7) 0.00575(19) 0.124(6) Uani 1 1 d . . . . .
H13E H 0.329303 0.345198 0.001460 0.186 Uiso 1 1 calc R U . . .
H13F H 0.271602 0.332761 0.000235 0.186 Uiso 1 1 calc R U . . .
H13G H 0.316431 0.390117 0.002963 0.186 Uiso 1 1 calc R U . . .
C132 C 0.2815(8) 0.2879(8) 0.0286(3) 0.144(7) Uani 1 1 d . . . . .
H13H H 0.305763 0.279580 0.023248 0.216 Uiso 1 1 calc R U . . .
H13I H 0.280259 0.282066 0.041095 0.216 Uiso 1 1 calc R U . . .
H13J H 0.247669 0.266159 0.023584 0.216 Uiso 1 1 calc R U . . .
C133 C 0.1235(3) 0.3170(4) 0.03094(11) 0.063(2) Uani 1 1 d . . . . .
C134 C 0.1074(4) 0.2970(5) 0.01437(13) 0.080(3) Uani 1 1 d . . . . .
H13K H 0.131272 0.303460 0.005393 0.095 Uiso 1 1 calc R U . . .
C135 C 0.0566(4) 0.2680(4) 0.01141(12) 0.075(3) Uani 1 1 d . . . . .
H13L H 0.045116 0.254516 0.000137 0.090 Uiso 1 1 calc R U . . .
C136 C 0.0218(4) 0.2577(4) 0.02408(11) 0.058(2) Uani 1 1 d . . . . .
H13M H -0.013430 0.237157 0.021662 0.070 Uiso 1 1 calc R U . . .
C137 C 0.0856(3) 0.3034(3) 0.04363(11) 0.054(2) Uani 1 1 d . . . . .
H13N H 0.095777 0.314280 0.055220 0.065 Uiso 1 1 calc R U . . .
C201 C 0.8181(3) 0.7160(4) 0.08003(12) 0.064(2) Uani 1 1 d . . . . .
H20A H 0.841612 0.737461 0.071485 0.077 Uiso 1 1 calc R U . . .
C202 C 0.8343(4) 0.6986(5) 0.09359(16) 0.089(4) Uani 1 1 d . . . . .
H20B H 0.869304 0.708770 0.094573 0.107 Uiso 1 1 calc R U . . .
C203 C 0.8011(4) 0.6671(5) 0.10558(13) 0.084(3) Uani 1 1 d . . . . .
H20C H 0.812692 0.654074 0.114605 0.101 Uiso 1 1 calc R U . . .
C204 C 0.7530(4) 0.6543(4) 0.10484(13) 0.070(3) Uani 1 1 d . . . . .
C205 C 0.7357(3) 0.6716(3) 0.09091(10) 0.0477(17) Uani 1 1 d . . . . .
H20D H 0.700643 0.661284 0.090034 0.057 Uiso 1 1 calc R U . . .
C206 C 0.7140(4) 0.6194(5) 0.11770(13) 0.077(3) Uani 1 1 d . U . . .
C207 C 0.6752(4) 0.6261(4) 0.12333(13) 0.072(2) Uani 1 1 d . U . . .
H20E H 0.673341 0.654594 0.119213 0.086 Uiso 1 1 calc R U . . .
C208 C 0.6381(5) 0.5929(5) 0.13487(15) 0.082(3) Uani 1 1 d . U . . .
C209 C 0.6432(5) 0.5515(5) 0.14084(15) 0.086(3) Uani 1 1 d . U . . .
C210 C 0.6825(5) 0.5448(5) 0.13564(16) 0.096(3) Uani 1 1 d . U . . .
C211 C 0.7170(5) 0.5779(5) 0.12396(17) 0.097(3) Uani 1 1 d . U . . .
H21A H 0.743517 0.572480 0.120015 0.116 Uiso 1 1 calc R U . . .
C212 C 0.5955(5) 0.6021(5) 0.14153(16) 0.087(3) Uani 1 1 d D U . . .
H21R H 0.566951 0.571329 0.145747 0.105 Uiso 0.5 1 d R U P F 1
H21Q H 0.576660 0.580399 0.151007 0.105 Uiso 0.5 1 d R U P G 2
C213 C 0.6221(11) 0.6437(11) 0.1568(4) 0.100(7) Uiso 0.5 1 d . U P H 1
H21B H 0.634567 0.629970 0.165794 0.151 Uiso 0.5 1 calc R U P H 1
H21C H 0.650704 0.674733 0.151966 0.151 Uiso 0.5 1 calc R U P H 1
H21D H 0.597253 0.651652 0.161766 0.151 Uiso 0.5 1 calc R U P H 1
C214 C 0.5804(12) 0.6266(13) 0.1301(4) 0.106(7) Uiso 0.5 1 d . U P H 1
H21E H 0.553434 0.630829 0.135398 0.159 Uiso 0.5 1 calc R U P H 1
H21F H 0.609431 0.660010 0.127304 0.159 Uiso 0.5 1 calc R U P H 1
H21G H 0.567602 0.606361 0.119508 0.159 Uiso 0.5 1 calc R U P H 1
C13B C 0.6153(13) 0.6573(8) 0.1445(5) 0.123(8) Uiso 0.5 1 d D U P H 2
H13O H 0.587722 0.662375 0.148727 0.184 Uiso 0.5 1 calc R U P H 2
H13P H 0.642579 0.669966 0.153138 0.184 Uiso 0.5 1 calc R U P H 2
H13Q H 0.628570 0.675837 0.133605 0.184 Uiso 0.5 1 calc R U P H 2
C14B C 0.5610(13) 0.5882(14) 0.1250(4) 0.115(8) Uiso 0.5 1 d . U P H 2
H14D H 0.546749 0.551988 0.122386 0.172 Uiso 0.5 1 calc R U P H 2
H14E H 0.533318 0.595190 0.127193 0.172 Uiso 0.5 1 calc R U P H 2
H14F H 0.581378 0.608574 0.115187 0.172 Uiso 0.5 1 calc R U P H 2
C215 C 0.6705(10) 0.4874(11) 0.1381(4) 0.094(5) Uiso 0.5 1 d D U P I 1
H21H H 0.639148 0.466467 0.145133 0.113 Uiso 0.5 1 calc R U P I 1
C216 C 0.7192(11) 0.5040(12) 0.1485(4) 0.099(7) Uiso 0.5 1 d D U P I 1
H21I H 0.719350 0.523478 0.158699 0.148 Uiso 0.5 1 calc R U P I 1
H21J H 0.720559 0.473947 0.152335 0.148 Uiso 0.5 1 calc R U P I 1
H21K H 0.748809 0.525331 0.141277 0.148 Uiso 0.5 1 calc R U P I 1
C217 C 0.6747(15) 0.4586(14) 0.1232(4) 0.133(9) Uiso 0.5 1 d D U P I 1
H21L H 0.644598 0.446460 0.115822 0.199 Uiso 0.5 1 calc R U P I 1
H21M H 0.705225 0.480838 0.116493 0.199 Uiso 0.5 1 calc R U P I 1
H21N H 0.676975 0.429454 0.127551 0.199 Uiso 0.5 1 calc R U P I 1
C15B C 0.6901(13) 0.5052(12) 0.1441(4) 0.100(5) Uiso 0.5 1 d . U P I 2
H15B H 0.661536 0.485756 0.152424 0.120 Uiso 0.5 1 calc R U P I 2
C16B C 0.7437(14) 0.5270(14) 0.1545(5) 0.118(8) Uiso 0.5 1 d . U P I 2
H16D H 0.747550 0.553541 0.162566 0.177 Uiso 0.5 1 calc R U P I 2
H16E H 0.743856 0.499277 0.160878 0.177 Uiso 0.5 1 calc R U P I 2
H16F H 0.771825 0.541328 0.146143 0.177 Uiso 0.5 1 calc R U P I 2
C17B C 0.6974(16) 0.4735(15) 0.1353(5) 0.132(9) Uiso 0.5 1 d . U P I 2
H17D H 0.701527 0.450622 0.143207 0.199 Uiso 0.5 1 calc R U P I 2
H17E H 0.668060 0.453632 0.127730 0.199 Uiso 0.5 1 calc R U P I 2
H17F H 0.728085 0.492149 0.128224 0.199 Uiso 0.5 1 calc R U P I 2
C218 C 0.5570(7) 0.4747(5) 0.14596(16) 0.116(6) Uani 1 1 d . . . . .
H21O H 0.544332 0.468765 0.134431 0.139 Uiso 1 1 calc R U . . .
C219 C 0.5342(8) 0.4468(6) 0.1593(2) 0.122(6) Uani 1 1 d . . . . .
H21P H 0.502510 0.415882 0.159239 0.147 Uiso 1 1 calc R U . . .
C220 C 0.6088(5) 0.5131(4) 0.16910(15) 0.085(3) Uani 1 1 d . . . . .
C221 C 0.5573(4) 0.4507(4) 0.19186(14) 0.076(2) Uani 1 1 d . U . . .
C222 C 0.5286(4) 0.4606(4) 0.20222(14) 0.073(2) Uani 1 1 d . U . . .
C223 C 0.5175(4) 0.4381(4) 0.21895(13) 0.068(2) Uani 1 1 d . U . . .
H22A H 0.495253 0.442487 0.226494 0.082 Uiso 1 1 calc R U . . .
C224 C 0.5398(4) 0.4093(4) 0.22425(14) 0.072(2) Uani 1 1 d . U . . .
C225 C 0.5681(5) 0.4003(4) 0.21195(15) 0.081(2) Uani 1 1 d . U . . .
H22B H 0.581349 0.378963 0.215111 0.097 Uiso 1 1 calc R U . . .
C226 C 0.5779(5) 0.4203(4) 0.19583(15) 0.083(3) Uani 1 1 d . U . . .
C227 C 0.5040(5) 0.4919(5) 0.19654(17) 0.088(3) Uani 1 1 d . U . . .
H22C H 0.518652 0.507503 0.185041 0.105 Uiso 1 1 calc R U . . .
C228 C 0.4475(7) 0.4594(8) 0.1944(3) 0.135(5) Uani 1 1 d . U . . .
H22D H 0.433249 0.480622 0.190772 0.202 Uiso 1 1 calc R U . . .
H22E H 0.440080 0.433394 0.185546 0.202 Uiso 1 1 calc R U . . .
H22F H 0.432200 0.442822 0.205424 0.202 Uiso 1 1 calc R U . . .
C229 C 0.5210(9) 0.5377(7) 0.2105(3) 0.149(6) Uani 1 1 d . U . . .
H22G H 0.558232 0.557198 0.211221 0.223 Uiso 1 1 calc R U . . .
H22H H 0.508268 0.560105 0.206801 0.223 Uiso 1 1 calc R U . . .
H22I H 0.506952 0.523358 0.221903 0.223 Uiso 1 1 calc R U . . .
C230 C 0.6071(5) 0.4068(5) 0.18291(17) 0.093(3) Uani 1 1 d D U . . .
H23L H 0.621668 0.433127 0.174297 0.112 Uiso 0.5 1 d R U P J 1
H23K H 0.610108 0.423037 0.171947 0.112 Uiso 0.5 1 d R U P K 2
C231 C 0.5692(12) 0.3525(11) 0.1733(4) 0.105(7) Uiso 0.5 1 d . U P L 1
H23A H 0.539954 0.353579 0.168365 0.157 Uiso 0.5 1 calc R U P L 1
H23B H 0.587695 0.346763 0.163962 0.157 Uiso 0.5 1 calc R U P L 1
H23C H 0.557237 0.324784 0.181716 0.157 Uiso 0.5 1 calc R U P L 1
C232 C 0.6456(11) 0.4004(12) 0.1891(4) 0.096(6) Uiso 0.5 1 d . U P L 1
H23D H 0.661093 0.391938 0.179457 0.144 Uiso 0.5 1 calc R U P L 1
H23E H 0.671265 0.431973 0.194583 0.144 Uiso 0.5 1 calc R U P L 1
H23F H 0.632033 0.372815 0.197586 0.144 Uiso 0.5 1 calc R U P L 1
C31B C 0.5989(14) 0.3571(12) 0.1834(5) 0.132(9) Uiso 0.5 1 d D U P L 2
H31A H 0.565205 0.333506 0.178690 0.199 Uiso 0.5 1 calc R U P L 2
H31B H 0.624947 0.355189 0.176457 0.199 Uiso 0.5 1 calc R U P L 2
H31C H 0.600906 0.347740 0.195421 0.199 Uiso 0.5 1 calc R U P L 2
C32B C 0.6598(9) 0.4350(12) 0.1906(5) 0.123(8) Uiso 0.5 1 d D U P L 2
C233 C 0.5270(3) 0.3857(3) 0.24141(13) 0.057(2) Uani 1 1 d . . . . .
C234 C 0.5622(4) 0.3778(4) 0.25094(15) 0.077(3) Uani 1 1 d . . . . .
H23G H 0.594994 0.388312 0.246317 0.092 Uiso 1 1 calc R U . . .
C235 C 0.5493(4) 0.3557(5) 0.26639(14) 0.081(3) Uani 1 1 d . . . . .
H23H H 0.573895 0.352854 0.273116 0.097 Uiso 1 1 calc R U . . .
C236 C 0.5018(3) 0.3372(4) 0.27277(11) 0.060(2) Uani 1 1 d . . . . .
H23I H 0.492591 0.318704 0.283332 0.072 Uiso 1 1 calc R U . . .
C237 C 0.4804(3) 0.3684(3) 0.24854(10) 0.0503(18) Uani 1 1 d . . . . .
H23J H 0.456001 0.372943 0.242319 0.060 Uiso 1 1 calc R U . . .
B1 B 0.7138(9) 1.0877(7) -0.0867(2) 0.106(6) Uani 1 1 d . . . . .
F11 F 0.7070(3) 1.1176(3) -0.09735(10) 0.100(2) Uani 1 1 d . . . . .
F12 F 0.7033(3) 1.0944(4) -0.06951(11) 0.129(3) Uani 1 1 d . . . . .
F13 F 0.7664(6) 1.1060(7) -0.08501(13) 0.186(6) Uani 1 1 d . . . . .
F14 F 0.6618(5) 1.0364(5) -0.08711(18) 0.088(3) Uiso 0.5 1 d . . P . .
F14' F 0.7219(8) 1.0519(8) -0.0995(3) 0.135(6) Uiso 0.5 1 d . . P . .
B2 B 0.8890(10) 1.1399(8) 0.0280(2) 0.126(5) Uani 1 1 d . U . . .
F21 F 0.8518(4) 1.0936(3) 0.02358(11) 0.143(4) Uani 1 1 d . U . . .
F22 F 0.9057(4) 1.1591(3) 0.04046(11) 0.138(3) Uani 1 1 d . U . . .
F23 F 0.8994(5) 1.1737(4) 0.01483(14) 0.168(5) Uani 1 1 d . U . . .
F24 F 0.9378(8) 1.1256(8) 0.0247(3) 0.136(5) Uiso 0.5 1 d . U P . .
F24' F 0.8434(11) 1.1445(10) 0.0375(4) 0.169(6) Uiso 0.5 1 d . U P . .
N300 N 0.5637(12) 0.6913(12) 0.0085(4) 0.180(14) Uiso 0.5 1 d D . P M 1
O300 O 0.554(3) 0.666(4) 0.0354(6) 0.46(6) Uiso 0.5 1 d D . P M 1
C301 C 0.5524(14) 0.7301(14) 0.0149(5) 0.141(12) Uiso 0.5 1 d D . P M 1
C302 C 0.6031(13) 0.7168(13) -0.0043(4) 0.126(10) Uiso 0.5 1 d D . P M 1
C303 C 0.5797(13) 0.6735(12) 0.0219(4) 0.124(10) Uiso 0.5 1 d D . P M 1
O420 O 0.5162(16) 0.7433(19) -0.0094(5) 0.25(2) Uiso 0.5 1 d D . P N 2
C421 C 0.6012(17) 0.783(3) -0.0046(10) 0.28(4) Uiso 0.5 1 d D . P N 2
C422 C 0.5539(17) 0.775(2) 0.0041(6) 0.19(2) Uiso 0.5 1 d D . P N 2
C423 C 0.4673(16) 0.724(2) 0.0004(7) 0.20(2) Uiso 0.5 1 d D . P N 2
C424 C 0.462(3) 0.698(2) -0.0168(7) 0.20(2) Uiso 0.5 1 d D . P N 2
O310 O 0.7067(14) 0.5142(15) 0.2634(4) 0.209(14) Uiso 0.5 1 d D . P O 1
N310 N 0.7216(9) 0.4875(8) 0.2389(3) 0.124(8) Uiso 0.5 1 d D . P O 1
C311 C 0.7560(10) 0.4964(10) 0.2247(3) 0.102(8) Uiso 0.5 1 d D . P O 1
C312 C 0.6842(11) 0.4355(8) 0.2416(4) 0.122(10) Uiso 0.5 1 d D . P O 1
C313 C 0.7350(7) 0.5181(7) 0.2514(2) 0.070(5) Uiso 0.5 1 d D . P O 1
O4W O 0.6341(16) 0.3381(18) 0.2252(5) 0.207(14) Uiso 0.5 1 d . . P P 1
O400 O 0.666667 0.333333 0.2594(8) 0.190(17) Uiso 0.5 3 d DS U P Q 2
C401 C 0.644(4) 0.366(4) 0.2367(15) 0.13(2) Uiso 0.1667 1 d D U P Q 2
C403 C 0.666667 0.333333 0.2788(8) 0.19(2) Uiso 0.5 3 d DS U P Q 2
C402 C 0.666667 0.333333 0.2400(8) 0.197(19) Uiso 0.5 3 d DS U P Q 2
C404 C 0.697(6) 0.318(7) 0.2674(19) 0.190(19) Uiso 0.1667 1 d D U P Q 2
N330 N 0.5942(10) 0.5373(10) 0.2548(4) 0.131(9) Uiso 0.5 1 d D . P R 2
O330 O 0.666(2) 0.538(5) 0.255(2) 0.65(11) Uiso 0.5 1 d D . P R 2
C331 C 0.6056(17) 0.5849(13) 0.2472(7) 0.180(18) Uiso 0.5 1 d D . P R 2
C332 C 0.5413(12) 0.5074(16) 0.2591(7) 0.19(2) Uiso 0.5 1 d D . P R 2
C333 C 0.6204(13) 0.5157(13) 0.2505(5) 0.140(12) Uiso 0.5 1 d D . P R 2
N340 N 0.446(2) 0.316(2) 0.1367(7) 0.30(2) Uiso 0.5 1 d D U P . .
O340 O 0.432(2) 0.317(2) 0.1089(8) 0.29(2) Uiso 0.5 1 d D U P . .
C341 C 0.400(3) 0.297(3) 0.1480(9) 0.29(2) Uiso 0.5 1 d D U P . .
C343 C 0.432(3) 0.290(2) 0.1214(8) 0.29(2) Uiso 0.5 1 d D U P . .
C342 C 0.459(3) 0.370(2) 0.1329(10) 0.29(2) Uiso 0.5 1 d D U P . .
O1W O 0.2036(19) 0.5081(18) 0.1215(6) 0.233(17) Uiso 0.5 1 d . . P . .
O410 O 0.366(2) 0.238(2) 0.0545(9) 0.29(2) Uiso 0.5 1 d D . P . .
C411 C 0.348(2) 0.253(2) 0.0280(8) 0.20(2) Uiso 0.5 1 d D . P . .
C412 C 0.373(4) 0.226(3) 0.0363(9) 0.29(4) Uiso 0.5 1 d D . P . .
C413 C 0.354(4) 0.266(4) 0.0681(12) 0.33(5) Uiso 0.5 1 d D . P . .
C414 C 0.383(3) 0.291(4) 0.0843(11) 0.27(4) Uiso 0.5 1 d D . P . .
N320 N 0.5788(11) 0.6969(11) -0.1843(4) 0.167(13) Uiso 0.5 1 d D . P . .
O320 O 0.586(7) 0.712(3) -0.2121(6) 0.74(13) Uiso 0.5 1 d D . P . .
C321 C 0.5738(12) 0.6624(11) -0.1707(4) 0.116(9) Uiso 0.5 1 d D . P . .
C322 C 0.6299(12) 0.7395(11) -0.1839(4) 0.136(12) Uiso 0.5 1 d D . P . .
C323 C 0.5652(15) 0.6792(14) -0.2003(4) 0.149(14) Uiso 0.5 1 d D . P . .


_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
Au1 C120 1.945(15) . ?
Au1 Cl2 2.378(2) . ?
Au2 C220 1.815(16) . ?
Au2 Cl1' 2.433(10) . ?
Au2 Cl1 2.713(11) . ?
Au2' Cl1' 2.120(10) . ?
Au2' C220 2.162(15) . ?
Au2' Cl1 2.337(11) . ?
Pd1 N8 2.006(6) 15 ?
Pd1 N1 2.013(6) . ?
Pd1 N5 2.020(6) . ?
Pd1 N4 2.022(6) 2_665 ?
Cl1 Cl1' 0.662(14) . ?
N1 C105 1.338(10) . ?
N1 C101 1.339(11) . ?
N2 C118 1.320(16) . ?
N2 C120 1.364(16) . ?
N2 C109 1.461(12) . ?
N3 C121 1.373(13) . ?
N3 C119 1.374(19) . ?
N3 C120 1.387(14) . ?
N4 C137 1.291(10) . ?
N4 C136 1.361(10) . ?
N5 C205 1.338(10) . ?
N5 C201 1.357(11) . ?
N6 C220 1.375(15) . ?
N6 C218 1.392(19) . ?
N6 C209 1.425(14) . ?
N7 C220 1.380(15) . ?
N7 C219 1.41(2) . ?
N7 C221 1.472(13) . ?
N8 C236 1.356(10) . ?
N8 C237 1.359(10) . ?
C101 C102 1.322(14) . ?
C102 C103 1.403(16) . ?
C103 C104 1.356(14) . ?
C104 C105 1.397(12) . ?
C104 C106 1.516(12) . ?
C106 C107 1.326(14) . ?
C106 C111 1.372(14) . ?
C107 C108 1.446(14) . ?
C108 C109 1.305(16) . ?
C108 C112 1.62(3) . ?
C108 C12A 1.65(3) . ?
C109 C110 1.407(16) . ?
C110 C111 1.379(13) . ?
C110 C115 1.48(2) . ?
C110 C15A 1.66(3) . ?
C112 C113 1.48(4) . ?
C112 C114 1.59(4) . ?
C12A C13A 1.475(19) . ?
C12A C14A 1.532(19) . ?
C115 C116 1.53(5) . ?
C115 C117 1.65(4) . ?
C15A C16A 1.38(5) . ?
C15A C17A 1.65(4) . ?
C118 C119 1.384(18) . ?
C121 C122 1.368(16) . ?
C121 C126 1.438(15) . ?
C122 C123 1.377(14) . ?
C122 C127 1.533(16) . ?
C123 C124 1.368(14) . ?
C124 C125 1.389(15) . ?
C124 C133 1.498(12) . ?
C125 C126 1.366(15) . ?
C126 C130 1.480(17) . ?
C127 C129 1.37(4) . ?
C127 C28A 1.44(4) . ?
C127 C29A 1.65(5) . ?
C127 C128 1.69(3) . ?
C130 C131 1.49(2) . ?
C130 C132 1.63(3) . ?
C133 C134 1.395(13) . ?
C133 C137 1.407(12) . ?
C134 C135 1.360(14) . ?
C135 C136 1.356(13) . ?
C201 C202 1.370(14) . ?
C202 C203 1.350(15) . ?
C203 C204 1.314(15) . ?
C204 C205 1.408(12) . ?
C204 C206 1.501(13) . ?
C206 C207 1.364(15) . ?
C206 C211 1.395(16) . ?
C207 C208 1.394(14) . ?
C208 C209 1.419(17) . ?
C208 C212 1.542(17) . ?
C209 C210 1.365(18) . ?
C210 C211 1.366(16) . ?
C210 C15B 1.49(3) . ?
C210 C215 1.61(3) . ?
C212 C214 1.37(3) . ?
C212 C13B 1.488(18) . ?
C212 C14B 1.57(3) . ?
C212 C213 1.62(3) . ?
C215 C217 1.486(19) . ?
C215 C216 1.531(19) . ?
C15B C17B 1.28(5) . ?
C15B C16B 1.63(5) . ?
C218 C219 1.295(19) . ?
C221 C222 1.322(14) . ?
C221 C226 1.384(16) . ?
C222 C223 1.420(13) . ?
C222 C227 1.541(15) . ?
C223 C224 1.409(14) . ?
C224 C225 1.397(15) . ?
C224 C233 1.463(13) . ?
C225 C226 1.350(15) . ?
C226 C230 1.522(17) . ?
C227 C228 1.50(2) . ?
C227 C229 1.63(2) . ?
C230 C232 1.36(3) . ?
C230 C31B 1.40(3) . ?
C230 C32B 1.508(18) . ?
C230 C231 1.64(3) . ?
C233 C237 1.354(12) . ?
C233 C234 1.414(13) . ?
C234 C235 1.328(14) . ?
C235 C236 1.351(14) . ?
B1 F11 1.312(15) . ?
B1 F12 1.41(2) . ?
B1 F13 1.41(2) . ?
B1 F14 1.57(3) . ?
B1 F14' 1.57(3) . ?
B2 F22 1.107(18) . ?
B2 F21 1.33(2) . ?
B2 F23 1.37(2) . ?
B2 F24' 1.64(4) . ?
B2 F24 1.76(3) . ?
F22 F24' 1.73(3) . ?
N300 C303 1.362(18) . ?
N300 C302 1.445(18) . ?
N300 C301 1.469(19) . ?
O300 C303 1.25(2) . ?
O420 C422 1.49(2) . ?
O420 C423 1.50(2) . ?
O420 C424 1.63(7) . ?
C421 C422 1.50(2) . ?
C423 C424 1.50(2) . ?
O310 C313 1.229(17) . ?
N310 C313 1.257(16) . ?
N310 C312 1.426(17) . ?
N310 C311 1.444(17) . ?
O400 C404 1.37(16) 3_665 ?
O400 C404 1.37(16) 2_655 ?
O400 C404 1.37(16) . ?
O400 C403 1.49(2) . ?
O400 C402 1.50(2) . ?
C401 C402 1.49(2) . ?
C403 C404 1.51(2) 3_665 ?
C403 C404 1.51(2) 2_655 ?
C403 C404 1.51(2) . ?
N330 C333 1.302(17) . ?
N330 C332 1.435(18) . ?
N330 C331 1.433(18) . ?
O330 C333 1.27(2) . ?
N340 C343 1.36(2) . ?
N340 C341 1.48(2) . ?
N340 C342 1.50(2) . ?
O340 C343 1.26(2) . ?
C341 C321 2.06(8) 10_665 ?
O410 C412 1.49(2) . ?
O410 C413 1.50(2) . ?
C411 C412 1.50(2) . ?
C413 C414 1.50(2) . ?
N320 C323 1.326(18) . ?
N320 C321 1.436(18) . ?
N320 C322 1.441(18) . ?
O320 C323 1.26(2) . ?

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
C120 Au1 Cl2 177.8(3) . . ?
C220 Au2 Cl1' 178.9(5) . . ?
C220 Au2 Cl1 165.9(5) . . ?
Cl1' Au2 Cl1 13.4(4) . . ?
Cl1' Au2' C220 165.5(6) . . ?
Cl1' Au2' Cl1 16.2(4) . . ?
C220 Au2' Cl1 176.0(5) . . ?
N8 Pd1 N1 177.8(2) 15 . ?
N8 Pd1 N5 89.2(3) 15 . ?
N1 Pd1 N5 91.0(3) . . ?
N8 Pd1 N4 89.2(3) 15 2_665 ?
N1 Pd1 N4 90.7(3) . 2_665 ?
N5 Pd1 N4 178.4(3) . 2_665 ?
Cl1' Cl1 Au2' 63.0(15) . . ?
Cl1' Cl1 Au2 58.4(15) . . ?
Au2' Cl1 Au2 4.8(3) . . ?
Cl1 Cl1' Au2' 100.8(18) . . ?
Cl1 Cl1' Au2 108.2(18) . . ?
Au2' Cl1' Au2 7.5(3) . . ?
C105 N1 C101 118.9(7) . . ?
C105 N1 Pd1 122.3(5) . . ?
C101 N1 Pd1 118.8(6) . . ?
C118 N2 C120 113.1(9) . . ?
C118 N2 C109 122.8(10) . . ?
C120 N2 C109 123.9(11) . . ?
C121 N3 C119 122.2(9) . . ?
C121 N3 C120 128.8(11) . . ?
C119 N3 C120 108.9(9) . . ?
C137 N4 C136 119.8(7) . . ?
C137 N4 Pd1 120.9(5) . 3_565 ?
C136 N4 Pd1 118.8(6) . 3_565 ?
C205 N5 C201 119.5(7) . . ?
C205 N5 Pd1 121.1(5) . . ?
C201 N5 Pd1 119.4(5) . . ?
C220 N6 C218 110.9(9) . . ?
C220 N6 C209 121.9(12) . . ?
C218 N6 C209 127.0(10) . . ?
C220 N7 C219 109.8(10) . . ?
C220 N7 C221 120.9(12) . . ?
C219 N7 C221 128.5(11) . . ?
C236 N8 C237 118.2(7) . . ?
C236 N8 Pd1 120.7(5) . 14_455 ?
C237 N8 Pd1 121.0(5) . 14_455 ?
C102 C101 N1 122.9(9) . . ?
C101 C102 C103 118.6(10) . . ?
C104 C103 C102 120.2(10) . . ?
C103 C104 C105 117.4(8) . . ?
C103 C104 C106 121.0(8) . . ?
C105 C104 C106 121.5(8) . . ?
N1 C105 C104 121.7(7) . . ?
C107 C106 C111 118.8(8) . . ?
C107 C106 C104 120.4(8) . . ?
C111 C106 C104 120.7(8) . . ?
C106 C107 C108 121.0(10) . . ?
C109 C108 C107 116.7(10) . . ?
C109 C108 C112 124.8(13) . . ?
C107 C108 C112 118.2(14) . . ?
C109 C108 C12A 124.6(13) . . ?
C107 C108 C12A 114.1(14) . . ?
C108 C109 C110 125.3(9) . . ?
C108 C109 N2 117.9(10) . . ?
C110 C109 N2 116.8(9) . . ?
C111 C110 C109 113.9(9) . . ?
C111 C110 C115 124.9(12) . . ?
C109 C110 C115 119.2(11) . . ?
C111 C110 C15A 118.6(13) . . ?
C109 C110 C15A 125.9(12) . . ?
C106 C111 C110 123.8(9) . . ?
C113 C112 C114 113(2) . . ?
C113 C112 C108 107(2) . . ?
C114 C112 C108 111(2) . . ?
C13A C12A C14A 130(3) . . ?
C13A C12A C108 118(2) . . ?
C14A C12A C108 95(2) . . ?
C110 C115 C116 107(2) . . ?
C110 C115 C117 112.9(18) . . ?
C116 C115 C117 111(2) . . ?
C16A C15A C17A 116(3) . . ?
C16A C15A C110 117(2) . . ?
C17A C15A C110 97(2) . . ?
N2 C118 C119 106.4(12) . . ?
N3 C119 C118 107.4(11) . . ?
N2 C120 N3 104.1(11) . . ?
N2 C120 Au1 128.2(8) . . ?
N3 C120 Au1 127.7(9) . . ?
C122 C121 N3 120.4(9) . . ?
C122 C121 C126 120.9(9) . . ?
N3 C121 C126 118.7(9) . . ?
C121 C122 C123 118.4(9) . . ?
C121 C122 C127 121.0(9) . . ?
C123 C122 C127 120.6(10) . . ?
C124 C123 C122 122.2(9) . . ?
C123 C124 C125 119.2(9) . . ?
C123 C124 C133 121.2(8) . . ?
C125 C124 C133 119.5(9) . . ?
C126 C125 C124 121.2(10) . . ?
C125 C126 C121 117.9(9) . . ?
C125 C126 C130 121.1(11) . . ?
C121 C126 C130 120.9(10) . . ?
C129 C127 C122 118.0(19) . . ?
C28A C127 C122 114(2) . . ?
C28A C127 C29A 101(3) . . ?
C122 C127 C29A 104.9(18) . . ?
C129 C127 C128 101.6(19) . . ?
C122 C127 C128 106.0(14) . . ?
C126 C130 C131 114.4(17) . . ?
C126 C130 C132 109.8(15) . . ?
C131 C130 C132 106.8(14) . . ?
C134 C133 C137 116.9(8) . . ?
C134 C133 C124 122.0(8) . . ?
C137 C133 C124 120.8(7) . . ?
C135 C134 C133 118.3(8) . . ?
C136 C135 C134 121.9(8) . . ?
C135 C136 N4 119.8(8) . . ?
N4 C137 C133 123.2(7) . . ?
N5 C201 C202 119.4(8) . . ?
C203 C202 C201 120.9(10) . . ?
C204 C203 C202 120.4(9) . . ?
C203 C204 C205 119.4(9) . . ?
C203 C204 C206 123.2(9) . . ?
C205 C204 C206 117.3(9) . . ?
N5 C205 C204 120.3(7) . . ?
C207 C206 C211 118.4(9) . . ?
C207 C206 C204 122.8(9) . . ?
C211 C206 C204 118.9(10) . . ?
C206 C207 C208 122.9(10) . . ?
C207 C208 C209 116.1(10) . . ?
C207 C208 C212 122.0(10) . . ?
C209 C208 C212 121.8(9) . . ?
C210 C209 C208 121.8(10) . . ?
C210 C209 N6 121.3(11) . . ?
C208 C209 N6 116.7(11) . . ?
C211 C210 C209 119.4(11) . . ?
C211 C210 C15B 120.9(17) . . ?
C209 C210 C15B 119.5(15) . . ?
C211 C210 C215 123.4(16) . . ?
C209 C210 C215 112.7(14) . . ?
C210 C211 C206 121.4(12) . . ?
C214 C212 C208 115.0(16) . . ?
C13B C212 C208 110.7(17) . . ?
C13B C212 C14B 106(2) . . ?
C208 C212 C14B 100.8(15) . . ?
C214 C212 C213 102.5(19) . . ?
C208 C212 C213 104.4(14) . . ?
C217 C215 C216 104(3) . . ?
C217 C215 C210 121(2) . . ?
C216 C215 C210 93(2) . . ?
C17B C15B C210 122(3) . . ?
C17B C15B C16B 93(3) . . ?
C210 C15B C16B 115(2) . . ?
C219 C218 N6 107.9(14) . . ?
C218 C219 N7 108.0(16) . . ?
N6 C220 N7 103.2(12) . . ?
N6 C220 Au2 129.7(9) . . ?
N7 C220 Au2 126.5(9) . . ?
N6 C220 Au2' 131.2(8) . . ?
N7 C220 Au2' 125.6(9) . . ?
Au2 C220 Au2' 7.4(3) . . ?
C222 C221 C226 125.8(9) . . ?
C222 C221 N7 117.1(10) . . ?
C226 C221 N7 116.9(9) . . ?
C221 C222 C223 117.9(9) . . ?
C221 C222 C227 123.1(9) . . ?
C223 C222 C227 118.9(9) . . ?
C224 C223 C222 119.3(9) . . ?
C225 C224 C223 117.3(9) . . ?
C225 C224 C233 124.0(9) . . ?
C223 C224 C233 118.3(9) . . ?
C226 C225 C224 123.8(10) . . ?
C225 C226 C221 115.7(10) . . ?
C225 C226 C230 120.6(10) . . ?
C221 C226 C230 123.6(10) . . ?
C228 C227 C222 112.0(11) . . ?
C228 C227 C229 114.0(14) . . ?
C222 C227 C229 107.1(11) . . ?
C31B C230 C32B 99.6(18) . . ?
C232 C230 C226 117.9(17) . . ?
C31B C230 C226 117.3(18) . . ?
C32B C230 C226 100.7(18) . . ?
C232 C230 C231 103.7(19) . . ?
C226 C230 C231 110.9(14) . . ?
C237 C233 C234 117.0(8) . . ?
C237 C233 C224 121.9(8) . . ?
C234 C233 C224 121.0(9) . . ?
C235 C234 C233 119.6(10) . . ?
C234 C235 C236 121.5(9) . . ?
C235 C236 N8 120.5(8) . . ?
C233 C237 N8 122.8(8) . . ?
F11 B1 F12 111.5(13) . . ?
F11 B1 F13 109.0(16) . . ?
F12 B1 F13 98.5(12) . . ?
F11 B1 F14 104.3(14) . . ?
F12 B1 F14 88.4(14) . . ?
F13 B1 F14 140.5(13) . . ?
F11 B1 F14' 102.9(14) . . ?
F12 B1 F14' 144.5(13) . . ?
F13 B1 F14' 78.1(14) . . ?
F14 B1 F14' 74.3(12) . . ?
F22 B2 F21 134(2) . . ?
F22 B2 F23 112.2(18) . . ?
F21 B2 F23 110.9(13) . . ?
F22 B2 F24' 75.4(18) . . ?
F21 B2 F24' 84.1(18) . . ?
F23 B2 F24' 99.0(18) . . ?
F22 B2 F24 92.1(17) . . ?
F21 B2 F24 94.4(16) . . ?
F23 B2 F24 99.9(18) . . ?
F24' B2 F24 160.2(17) . . ?
B2 F22 F24' 66.3(17) . . ?
B2 F24' F22 38.3(9) . . ?
C303 N300 C302 112(2) . . ?
C303 N300 C301 110(2) . . ?
C302 N300 C301 105(2) . . ?
O300 C303 N300 113(3) . . ?
C422 O420 C423 101(2) . . ?
C422 O420 C424 156(3) . . ?
C423 O420 C424 57.3(18) . . ?
O420 C422 C421 99(2) . . ?
O420 C423 C424 66(3) . . ?
C423 C424 O420 57.0(19) . . ?
C313 N310 C312 119.4(18) . . ?
C313 N310 C311 120.4(19) . . ?
C312 N310 C311 114.8(18) . . ?
O310 C313 N310 124(2) . . ?
C404 O400 C404 101(4) 3_665 2_655 ?
C404 O400 C404 101(4) 3_665 . ?
C404 O400 C404 101(4) 2_655 . ?
C404 O400 C403 63(4) 3_665 . ?
C404 O400 C403 63(4) 2_655 . ?
C404 O400 C403 63(4) . . ?
C404 O400 C402 117(4) 3_665 . ?
C404 O400 C402 117(4) 2_655 . ?
C404 O400 C402 117(4) . . ?
C403 O400 C402 180.0 . . ?
O400 C403 C404 54(7) . 2_655 ?
C404 C403 C404 89(10) 3_665 2_655 ?
O400 C403 C404 54(7) . . ?
C404 C403 C404 89(10) 3_665 . ?
C404 C403 C404 89(10) 2_655 . ?
C401 C402 C401 117(3) 3_665 2_655 ?
C401 C402 C401 117(3) 3_665 . ?
C401 C402 C401 117(3) 2_655 . ?
C401 C402 O400 100(5) 3_665 . ?
C401 C402 O400 100(5) 2_655 . ?
C401 C402 O400 100(5) . . ?
O400 C404 C403 62(3) . . ?
C333 N330 C332 121(2) . . ?
C333 N330 C331 120(2) . . ?
C332 N330 C331 111(2) . . ?
O330 C333 N330 116(3) . . ?
C343 N340 C341 109(3) . . ?
C343 N340 C342 107(2) . . ?
C341 N340 C342 104(2) . . ?
N340 C341 C321 105(4) . 10_665 ?
O340 C343 N340 113(3) . . ?
C412 O410 C413 154(7) . . ?
O410 C412 C411 96(5) . . ?
C414 C413 O410 129(9) . . ?
C323 N320 C321 119(2) . . ?
C323 N320 C322 111(2) . . ?
C321 N320 C322 108(2) . . ?
N320 C321 C341 109(3) . 10_665 ?
O320 C323 N320 115(3) . . ?

_refine_diff_density_max         4.784
_refine_diff_density_min         -1.242
_refine_diff_density_rms         0.274

