# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_B177_a
_database_code_depnum_ccdc_archive 'CCDC 2180038'
loop_
_audit_author_name
_audit_author_address
'Blazej Dziuk'
;Wroclaw University of Science and Technology
Poland
;
_audit_update_record             
;
2022-06-18 deposited with the CCDC.	2023-08-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C136 H111 Ag3 Cl4 N9 O3'
_chemical_formula_weight         2384.74

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'
Ag Ag -0.8971 1.1015 '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                   10.1785(3)
_cell_length_b                   61.583(3)
_cell_length_c                   18.5412(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.973(4)
_cell_angle_gamma                90
_cell_volume                     11536.1(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6480
_cell_measurement_theta_min      1.4800
_cell_measurement_theta_max      24.5470

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_F_000             4892
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.4
_exptl_absorpt_coefficient_mu    0.655
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.99157
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
SCALE3 ABSPACK (Rigaku Oxford Diffraction, 2015).
;
_exptl_absorpt_special_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KM4 with Eos CCD'
_diffrn_measurement_method       ω--scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44590
_diffrn_reflns_av_unetI/netI     0.1293
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -69
_diffrn_reflns_limit_k_max       75
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.486
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             22679
_reflns_number_gt                11569
_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       'CrysAlisCCD (Oxford Diffraction Ltd., 2008)'
_computing_cell_refinement       'CrysAlisCCD (Oxford Diffraction Ltd., 2008)'
_computing_data_reduction        'CrysAlisCCD (Oxford Diffraction Ltd., 2008)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0328P)²] 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_number_reflns         22679
_refine_ls_number_parameters     1414
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1689
_refine_ls_R_factor_gt           0.0788
_refine_ls_wR_factor_ref         0.1296
_refine_ls_wR_factor_gt          0.1092
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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
Ag1A Ag 0.69209(4) 0.43710(2) 1.01043(2) 0.04612(13) Uani 1 1 d . . . . .
Ag1B Ag 0.38091(5) 0.61060(2) 0.50524(3) 0.06740(17) Uani 1 1 d . . . . .
Ag1C Ag 0.78933(4) 0.78138(2) 0.33945(2) 0.04973(14) Uani 1 1 d . . . . .
Cl1A Cl 0.71990(17) 0.44804(3) 1.13009(9) 0.0749(5) Uani 1 1 d . . . . .
Cl1B Cl 0.3148(3) 0.62643(6) 0.39516(13) 0.1596(13) Uani 1 1 d . . . . .
Cl1C Cl 0.8256(2) 0.79810(4) 0.45127(10) 0.0937(6) Uani 1 1 d . . . . .
Cl2D Cl 0.510(2) 0.4855(4) 0.9339(14) 0.213(10) Uani 0.5 1 d . . P . .
Cl3E Cl 0.5845(19) 0.4891(3) 0.9484(11) 0.166(6) Uani 0.5 1 d . . P . .
N1A N 0.5696(4) 0.41034(7) 0.8814(2) 0.0337(10) Uani 1 1 d . . . . .
N1B N 0.5547(4) 0.58225(7) 0.6125(2) 0.0408(11) Uani 1 1 d . . . . .
N1C N 0.6768(4) 0.74979(7) 0.2184(2) 0.0352(11) Uani 1 1 d . . . . .
N2A N 0.6894(4) 0.43500(7) 0.8400(2) 0.0374(11) Uani 1 1 d . . . . .
N2B N 0.4504(5) 0.60430(8) 0.6731(3) 0.0461(12) Uani 1 1 d . . . . .
N2C N 0.8028(4) 0.77254(7) 0.1751(2) 0.0369(11) Uani 1 1 d . . . . .
N3A N 0.7872(5) 0.46449(9) 0.7846(3) 0.0547(13) Uani 1 1 d . . . . .
N3B N 0.3700(5) 0.63209(9) 0.7465(3) 0.0602(15) Uani 1 1 d . . . . .
N3C N 0.8801(4) 0.80347(8) 0.1147(2) 0.0443(12) Uani 1 1 d . . . . .
O1A O 0.8619(4) 0.45527(7) 0.8995(2) 0.0566(11) Uani 1 1 d . . . . .
O1B O 0.2735(5) 0.62656(7) 0.6315(3) 0.0668(12) Uani 1 1 d . . . . .
O1C O 0.9769(4) 0.79458(6) 0.2261(2) 0.0483(10) Uani 1 1 d . . . . .
C1A C 0.6516(5) 0.42682(9) 0.9032(3) 0.0370(13) Uani 1 1 d . . . . .
C1B C 0.4640(5) 0.59804(9) 0.6042(3) 0.0449(15) Uani 1 1 d . . . . .
C1C C 0.7540(5) 0.76682(9) 0.2373(3) 0.0379(13) Uani 1 1 d . . . . .
C2A C 0.5549(5) 0.40787(10) 0.8056(3) 0.0407(14) Uani 1 1 d . . . . .
C2B C 0.6003(6) 0.57862(9) 0.6860(3) 0.0442(14) Uani 1 1 d . . . . .
C2C C 0.6765(5) 0.74451(9) 0.1445(3) 0.0375(13) Uani 1 1 d . . . . .
C3A C 0.6283(5) 0.42341(10) 0.7789(3) 0.0431(14) Uani 1 1 d . . . . .
C3B C 0.5341(6) 0.59237(10) 0.7247(3) 0.0521(16) Uani 1 1 d . . . . .
C3C C 0.7575(5) 0.75876(9) 0.1170(3) 0.0392(14) Uani 1 1 d . . . . .
C4A C 0.5178(5) 0.39601(9) 0.9329(3) 0.0358(13) Uani 1 1 d . . . . .
C4B C 0.5927(5) 0.57057(9) 0.5510(3) 0.0389(14) Uani 1 1 d . . . . .
C4C C 0.6207(5) 0.73643(9) 0.2709(3) 0.0361(13) Uani 1 1 d . . . . .
C5A C 0.3976(5) 0.40099(9) 0.9578(3) 0.0396(14) Uani 1 1 d . . . . .
C5B C 0.6959(5) 0.57844(9) 0.5161(3) 0.0412(14) Uani 1 1 d . . . . .
C5C C 0.4972(5) 0.74127(9) 0.2913(3) 0.0365(13) Uani 1 1 d . . . . .
C6A C 0.3520(5) 0.38671(9) 1.0067(3) 0.0438(15) Uani 1 1 d . . . . .
H6A H 0.2705 0.3895 1.0226 0.053 Uiso 1 1 calc R U . . .
C6B C 0.7225(5) 0.56776(10) 0.4539(3) 0.0453(15) Uani 1 1 d . . . . .
H6B H 0.7922 0.5727 0.4302 0.054 Uiso 1 1 calc R U . . .
C6C C 0.4478(5) 0.72731(9) 0.3407(3) 0.0424(14) Uani 1 1 d . . . . .
H6C H 0.3650 0.7302 0.3548 0.051 Uiso 1 1 calc R U . . .
C7A C 0.4213(5) 0.36855(10) 1.0329(3) 0.0447(15) Uani 1 1 d . . . . .
C7B C 0.6510(5) 0.55027(10) 0.4257(3) 0.0434(14) Uani 1 1 d . . . . .
C7C C 0.5162(5) 0.70943(9) 0.3696(3) 0.0409(14) Uani 1 1 d . . . . .
C8A C 0.5430(6) 0.36482(9) 1.0088(3) 0.0469(15) Uani 1 1 d . . . . .
H8A H 0.5929 0.3529 1.0270 0.056 Uiso 1 1 calc R U . . .
C8B C 0.5470(5) 0.54295(9) 0.4615(3) 0.0426(14) Uani 1 1 d . . . . .
H8B H 0.4974 0.5311 0.4429 0.051 Uiso 1 1 calc R U . . .
C8C C 0.6408(5) 0.70547(9) 0.3485(3) 0.0439(14) Uani 1 1 d . . . . .
H8C H 0.6891 0.6936 0.3680 0.053 Uiso 1 1 calc R U . . .
C9A C 0.5929(5) 0.37823(9) 0.9584(3) 0.0384(14) Uani 1 1 d . . . . .
C9B C 0.5155(5) 0.55279(9) 0.5238(3) 0.0357(13) Uani 1 1 d . . . . .
C9C C 0.6947(5) 0.71868(9) 0.2997(3) 0.0370(13) Uani 1 1 d . . . . .
C10A C 0.3162(5) 0.42076(9) 0.9299(3) 0.0426(15) Uani 1 1 d . . . . .
H10A H 0.3795 0.4311 0.9135 0.051 Uiso 1 1 calc R U . . .
C10B C 0.7803(6) 0.59771(10) 0.5463(3) 0.0498(16) Uani 1 1 d . . . . .
H10B H 0.7237 0.6061 0.5751 0.060 Uiso 1 1 calc R U . . .
C10C C 0.4226(5) 0.76156(9) 0.2635(3) 0.0406(14) Uani 1 1 d . . . . .
H10C H 0.4902 0.7722 0.2545 0.049 Uiso 1 1 calc R U . . .
C11A C 0.2568(5) 0.43205(9) 0.9920(3) 0.0438(15) Uani 1 1 d . . . . .
C11B C 0.8094(7) 0.61265(11) 0.4848(4) 0.0588(17) Uani 1 1 d . . . . .
C11C C 0.3361(6) 0.75843(12) 0.1911(3) 0.0514(16) Uani 1 1 d . . . . .
C12A C 0.3351(6) 0.44531(11) 1.0383(4) 0.0615(18) Uani 1 1 d . . . . .
H12A H 0.4237 0.4471 1.0321 0.074 Uiso 1 1 calc R U . . .
C12B C 0.7079(8) 0.62390(13) 0.4458(4) 0.081(2) Uani 1 1 d . . . . .
H12B H 0.6227 0.6226 0.4587 0.098 Uiso 1 1 calc R U . . .
C12C C 0.3096(7) 0.77618(13) 0.1467(4) 0.075(2) Uani 1 1 d . . . . .
H12C H 0.3417 0.7898 0.1621 0.090 Uiso 1 1 calc R U . . .
C13A C 0.2842(9) 0.45601(12) 1.0940(4) 0.082(2) Uani 1 1 d . . . . .
H13A H 0.3382 0.4652 1.1245 0.098 Uiso 1 1 calc R U . . .
C13B C 0.7287(12) 0.63705(15) 0.3885(5) 0.111(3) Uani 1 1 d . . . . .
H13B H 0.6580 0.6441 0.3618 0.133 Uiso 1 1 calc R U . . .
C13C C 0.2361(9) 0.77410(19) 0.0793(5) 0.100(3) Uani 1 1 d . . . . .
H13C H 0.2222 0.7862 0.0494 0.120 Uiso 1 1 calc R U . . .
C14A C 0.1569(10) 0.45328(14) 1.1045(4) 0.080(2) Uani 1 1 d . . . . .
H14A H 0.1237 0.4603 1.1428 0.096 Uiso 1 1 calc R U . . .
C14B C 0.8528(16) 0.63963(18) 0.3711(6) 0.127(4) Uani 1 1 d . . . . .
H14B H 0.8671 0.6488 0.3328 0.152 Uiso 1 1 calc R U . . .
C14C C 0.1842(8) 0.7549(2) 0.0563(5) 0.101(3) Uani 1 1 d . . . . .
H14C H 0.1339 0.7537 0.0111 0.121 Uiso 1 1 calc R U . . .
C15A C 0.0770(7) 0.44031(14) 1.0595(4) 0.078(2) Uani 1 1 d . . . . .
H15A H -0.0114 0.4387 1.0665 0.094 Uiso 1 1 calc R U . . .
C15B C 0.9571(11) 0.62917(17) 0.4084(6) 0.110(3) Uani 1 1 d . . . . .
H15B H 1.0421 0.6310 0.3957 0.132 Uiso 1 1 calc R U . . .
C15C C 0.2066(8) 0.73692(17) 0.1004(5) 0.097(3) Uani 1 1 d . . . . .
H15C H 0.1720 0.7235 0.0851 0.117 Uiso 1 1 calc R U . . .
C16A C 0.1269(6) 0.42935(11) 1.0025(4) 0.0633(19) Uani 1 1 d . . . . .
H16A H 0.0722 0.4203 0.9720 0.076 Uiso 1 1 calc R U . . .
C16B C 0.9351(8) 0.61547(13) 0.4665(4) 0.083(2) Uani 1 1 d . . . . .
H16B H 1.0060 0.6083 0.4927 0.100 Uiso 1 1 calc R U . . .
C16C C 0.2817(7) 0.73904(14) 0.1682(4) 0.078(2) Uani 1 1 d . . . . .
H16C H 0.2950 0.7270 0.1983 0.093 Uiso 1 1 calc R U . . .
C17A C 0.2143(6) 0.41646(11) 0.8641(3) 0.0505(16) Uani 1 1 d . . . . .
C17B C 0.8977(6) 0.59076(11) 0.5991(3) 0.0532(16) Uani 1 1 d . . . . .
C17C C 0.3463(6) 0.77153(10) 0.3214(4) 0.0512(16) Uani 1 1 d . . . . .
C18A C 0.1700(7) 0.43339(12) 0.8202(4) 0.072(2) Uani 1 1 d . . . . .
H18A H 0.2048 0.4472 0.8301 0.086 Uiso 1 1 calc R U . . .
C18B C 0.9401(7) 0.60347(13) 0.6577(4) 0.075(2) Uani 1 1 d . . . . .
H18B H 0.8977 0.6166 0.6640 0.090 Uiso 1 1 calc R U . . .
C18C C 0.2151(7) 0.76817(14) 0.3235(4) 0.083(2) Uani 1 1 d . . . . .
H18C H 0.1682 0.7596 0.2879 0.100 Uiso 1 1 calc R U . . .
C19A C 0.0742(9) 0.43042(19) 0.7613(5) 0.102(3) Uani 1 1 d . . . . .
H19A H 0.0421 0.4422 0.7330 0.122 Uiso 1 1 calc R U . . .
C19B C 1.0443(9) 0.59718(18) 0.7076(4) 0.096(3) Uani 1 1 d . . . . .
H19B H 1.0711 0.6061 0.7472 0.115 Uiso 1 1 calc R U . . .
C19C C 0.1498(9) 0.77709(18) 0.3770(5) 0.104(3) Uani 1 1 d . . . . .
H19C H 0.0603 0.7743 0.3783 0.125 Uiso 1 1 calc R U . . .
C20A C 0.0284(9) 0.4103(2) 0.7456(5) 0.109(3) Uani 1 1 d . . . . .
H20A H -0.0353 0.4081 0.7058 0.131 Uiso 1 1 calc R U . . .
C20B C 1.1092(8) 0.5780(2) 0.6999(5) 0.100(3) Uani 1 1 d . . . . .
H20B H 1.1780 0.5737 0.7345 0.121 Uiso 1 1 calc R U . . .
C20C C 0.2172(14) 0.79005(16) 0.4278(5) 0.114(4) Uani 1 1 d . . . . .
H20C H 0.1731 0.7965 0.4633 0.137 Uiso 1 1 calc R U . . .
C21A C 0.0739(8) 0.39303(17) 0.7869(5) 0.098(3) Uani 1 1 d . . . . .
H21A H 0.0439 0.3791 0.7742 0.117 Uiso 1 1 calc R U . . .
C21B C 1.0715(8) 0.56563(16) 0.6413(5) 0.100(3) Uani 1 1 d . . . . .
H21B H 1.1169 0.5528 0.6346 0.120 Uiso 1 1 calc R U . . .
C21C C 0.3484(13) 0.79362(14) 0.4272(5) 0.114(3) Uani 1 1 d . . . . .
H21C H 0.3947 0.8023 0.4627 0.137 Uiso 1 1 calc R U . . .
C22A C 0.1647(7) 0.39604(13) 0.8481(4) 0.074(2) Uani 1 1 d . . . . .
H22A H 0.1918 0.3843 0.8780 0.088 Uiso 1 1 calc R U . . .
C22B C 0.9663(6) 0.57161(13) 0.5905(4) 0.075(2) Uani 1 1 d . . . . .
H22B H 0.9415 0.5628 0.5506 0.090 Uiso 1 1 calc R U . . .
C22C C 0.4133(8) 0.78432(12) 0.3733(4) 0.083(2) Uani 1 1 d . . . . .
H22C H 0.5032 0.7868 0.3727 0.099 Uiso 1 1 calc R U . . .
C23A C 0.3720(6) 0.35317(11) 1.0866(4) 0.0656(19) Uani 1 1 d . . . . .
H23D H 0.3187 0.3610 1.1172 0.098 Uiso 1 1 calc R U . . .
H23E H 0.4461 0.3467 1.1159 0.098 Uiso 1 1 calc R U . . .
H23F H 0.3198 0.3420 1.0610 0.098 Uiso 1 1 calc R U . . .
C23B C 0.6827(6) 0.53925(11) 0.3564(3) 0.0664(19) Uani 1 1 d . . . . .
H23G H 0.6663 0.5239 0.3594 0.100 Uiso 1 1 calc R U . . .
H23H H 0.7740 0.5416 0.3506 0.100 Uiso 1 1 calc R U . . .
H23I H 0.6277 0.5452 0.3155 0.100 Uiso 1 1 calc R U . . .
C23C C 0.4600(6) 0.69458(10) 0.4223(3) 0.0589(18) Uani 1 1 d . . . . .
H23A H 0.3689 0.6982 0.4246 0.088 Uiso 1 1 calc R U . . .
H23B H 0.5091 0.6962 0.4695 0.088 Uiso 1 1 calc R U . . .
H23C H 0.4660 0.6798 0.4064 0.088 Uiso 1 1 calc R U . . .
C24A C 0.7276(5) 0.37297(9) 0.9328(3) 0.0447(15) Uani 1 1 d . . . . .
H24A H 0.7551 0.3862 0.9096 0.054 Uiso 1 1 calc R U . . .
C24B C 0.4031(5) 0.54465(9) 0.5642(3) 0.0426(14) Uani 1 1 d . . . . .
H24B H 0.3684 0.5575 0.5868 0.051 Uiso 1 1 calc R U . . .
C24C C 0.8361(5) 0.71421(10) 0.2816(3) 0.0452(15) Uani 1 1 d . . . . .
H24C H 0.8694 0.7279 0.2640 0.054 Uiso 1 1 calc R U . . .
C25A C 0.7180(5) 0.35576(10) 0.8751(3) 0.0466(15) Uani 1 1 d . . . . .
C25B C 0.4549(5) 0.52961(9) 0.6266(3) 0.0403(14) Uani 1 1 d . . . . .
C25C C 0.8390(6) 0.69779(10) 0.2207(3) 0.0462(15) Uani 1 1 d . . . . .
C26A C 0.6519(7) 0.33668(13) 0.8796(5) 0.088(3) Uani 1 1 d . . . . .
H26A H 0.6098 0.3339 0.9204 0.106 Uiso 1 1 calc R U . . .
C26B C 0.5527(6) 0.51447(10) 0.6199(3) 0.0476(15) Uani 1 1 d . . . . .
H26B H 0.5886 0.5135 0.5762 0.057 Uiso 1 1 calc R U . . .
C26C C 0.7493(7) 0.68113(11) 0.2069(4) 0.0648(19) Uani 1 1 d . . . . .
H26C H 0.6803 0.6798 0.2353 0.078 Uiso 1 1 calc R U . . .
C27A C 0.6458(8) 0.32115(14) 0.8244(6) 0.107(3) Uani 1 1 d . . . . .
H27A H 0.5999 0.3083 0.8290 0.128 Uiso 1 1 calc R U . . .
C27B C 0.5988(6) 0.50082(10) 0.6764(3) 0.0550(17) Uani 1 1 d . . . . .
H27B H 0.6647 0.4907 0.6708 0.066 Uiso 1 1 calc R U . . .
C27C C 0.7596(8) 0.66641(12) 0.1518(4) 0.082(2) Uani 1 1 d . . . . .
H27C H 0.6987 0.6552 0.1436 0.099 Uiso 1 1 calc R U . . .
C28A C 0.7053(8) 0.32464(16) 0.7648(5) 0.091(3) Uani 1 1 d . . . . .
H28A H 0.7013 0.3143 0.7279 0.109 Uiso 1 1 calc R U . . .
C28B C 0.5467(7) 0.50225(11) 0.7405(3) 0.0623(18) Uani 1 1 d . . . . .
H28B H 0.5779 0.4933 0.7791 0.075 Uiso 1 1 calc R U . . .
C28C C 0.8592(10) 0.66841(15) 0.1094(4) 0.087(3) Uani 1 1 d . . . . .
H28C H 0.8666 0.6585 0.0724 0.105 Uiso 1 1 calc R U . . .
C29A C 0.7705(9) 0.34329(16) 0.7599(4) 0.093(3) Uani 1 1 d . . . . .
H29A H 0.8134 0.3458 0.7192 0.111 Uiso 1 1 calc R U . . .
C29B C 0.4488(6) 0.51687(11) 0.7480(3) 0.0598(18) Uani 1 1 d . . . . .
H29B H 0.4127 0.5177 0.7916 0.072 Uiso 1 1 calc R U . . .
C29C C 0.9476(8) 0.68486(17) 0.1213(4) 0.093(3) Uani 1 1 d . . . . .
H29C H 1.0155 0.6862 0.0922 0.111 Uiso 1 1 calc R U . . .
C30A C 0.7761(8) 0.35899(12) 0.8133(4) 0.080(2) Uani 1 1 d . . . . .
H30A H 0.8202 0.3720 0.8072 0.095 Uiso 1 1 calc R U . . .
C30B C 0.4028(6) 0.53039(11) 0.6916(3) 0.0529(17) Uani 1 1 d . . . . .
H30B H 0.3355 0.5402 0.6974 0.064 Uiso 1 1 calc R U . . .
C30C C 0.9374(7) 0.69948(13) 0.1758(4) 0.071(2) Uani 1 1 d . . . . .
H30C H 0.9980 0.7108 0.1828 0.085 Uiso 1 1 calc R U . . .
C31A C 0.8324(6) 0.36876(11) 0.9968(3) 0.0491(16) Uani 1 1 d . . . . .
C31B C 0.2885(5) 0.53551(11) 0.5134(3) 0.0453(15) Uani 1 1 d . . . . .
C31C C 0.9266(5) 0.70820(10) 0.3505(3) 0.0467(15) Uani 1 1 d . . . . .
C32A C 0.8717(8) 0.34831(13) 1.0207(4) 0.081(2) Uani 1 1 d . . . . .
H32A H 0.8367 0.3361 0.9957 0.098 Uiso 1 1 calc R U . . .
C32B C 0.2559(6) 0.51429(13) 0.5105(4) 0.0630(19) Uani 1 1 d . . . . .
H32B H 0.3062 0.5046 0.5407 0.076 Uiso 1 1 calc R U . . .
C32C C 1.0080(6) 0.69027(11) 0.3552(4) 0.0597(18) Uani 1 1 d . . . . .
H32C H 1.0096 0.6813 0.3148 0.072 Uiso 1 1 calc R U . . .
C33A C 0.9639(11) 0.34592(19) 1.0820(6) 0.111(3) Uani 1 1 d . . . . .
H33A H 0.9876 0.3321 1.0987 0.133 Uiso 1 1 calc R U . . .
C33B C 0.1482(8) 0.50646(16) 0.4633(5) 0.090(3) Uani 1 1 d . . . . .
H33B H 0.1285 0.4917 0.4613 0.108 Uiso 1 1 calc R U . . .
C33C C 1.0867(7) 0.68539(13) 0.4183(5) 0.081(2) Uani 1 1 d . . . . .
H33C H 1.1410 0.6732 0.4207 0.097 Uiso 1 1 calc R U . . .
C34A C 1.0202(8) 0.3636(2) 1.1183(5) 0.103(3) Uani 1 1 d . . . . .
H34A H 1.0840 0.3618 1.1582 0.124 Uiso 1 1 calc R U . . .
C34B C 0.0729(9) 0.5209(2) 0.4204(5) 0.100(3) Uani 1 1 d . . . . .
H34B H -0.0006 0.5160 0.3899 0.120 Uiso 1 1 calc R U . . .
C34C C 1.0854(7) 0.69845(16) 0.4782(5) 0.084(2) Uani 1 1 d . . . . .
H34C H 1.1375 0.6950 0.5213 0.101 Uiso 1 1 calc R U . . .
C35A C 0.9828(9) 0.38293(19) 1.0957(5) 0.104(3) Uani 1 1 d . . . . .
H35A H 1.0189 0.3950 1.1207 0.125 Uiso 1 1 calc R U . . .
C35B C 0.1045(9) 0.5420(2) 0.4220(5) 0.105(3) Uani 1 1 d . . . . .
H35B H 0.0539 0.5517 0.3917 0.126 Uiso 1 1 calc R U . . .
C35C C 1.0078(7) 0.71651(16) 0.4745(5) 0.089(3) Uani 1 1 d . . . . .
H35C H 1.0082 0.7254 0.5150 0.107 Uiso 1 1 calc R U . . .
C36A C 0.8903(8) 0.38572(14) 1.0354(5) 0.090(2) Uani 1 1 d . . . . .
H36A H 0.8668 0.3998 1.0206 0.108 Uiso 1 1 calc R U . . .
C36B C 0.2115(7) 0.54961(14) 0.4683(4) 0.077(2) Uani 1 1 d . . . . .
H36B H 0.2317 0.5643 0.4690 0.092 Uiso 1 1 calc R U . . .
C36C C 0.9294(7) 0.72166(13) 0.4117(4) 0.075(2) Uani 1 1 d . . . . .
H36C H 0.8776 0.7341 0.4096 0.090 Uiso 1 1 calc R U . . .
C37A C 0.4715(6) 0.39069(11) 0.7670(3) 0.0579(17) Uani 1 1 d . . . . .
H37D H 0.4851 0.3905 0.7167 0.087 Uiso 1 1 calc R U . . .
H37E H 0.3800 0.3936 0.7711 0.087 Uiso 1 1 calc R U . . .
H37F H 0.4954 0.3768 0.7884 0.087 Uiso 1 1 calc R U . . .
C37B C 0.7030(6) 0.56211(11) 0.7104(3) 0.0620(18) Uani 1 1 d . . . . .
H37G H 0.6616 0.5496 0.7286 0.093 Uiso 1 1 calc R U . . .
H37H H 0.7651 0.5681 0.7482 0.093 Uiso 1 1 calc R U . . .
H37I H 0.7486 0.5580 0.6702 0.093 Uiso 1 1 calc R U . . .
C37C C 0.5972(6) 0.72641(10) 0.1082(3) 0.0548(17) Uani 1 1 d . . . . .
H37A H 0.5909 0.7282 0.0564 0.082 Uiso 1 1 calc R U . . .
H37B H 0.5101 0.7265 0.1230 0.082 Uiso 1 1 calc R U . . .
H37C H 0.6396 0.7128 0.1216 0.082 Uiso 1 1 calc R U . . .
C38A C 0.6496(6) 0.42815(12) 0.7023(3) 0.070(2) Uani 1 1 d . . . . .
H38D H 0.6084 0.4170 0.6710 0.105 Uiso 1 1 calc R U . . .
H38E H 0.7428 0.4285 0.6985 0.105 Uiso 1 1 calc R U . . .
H38F H 0.6113 0.4420 0.6881 0.105 Uiso 1 1 calc R U . . .
C38B C 0.5387(8) 0.59476(13) 0.8049(3) 0.086(2) Uani 1 1 d . . . . .
H38G H 0.5602 0.6095 0.8184 0.128 Uiso 1 1 calc R U . . .
H38H H 0.6049 0.5852 0.8286 0.128 Uiso 1 1 calc R U . . .
H38I H 0.4539 0.5911 0.8192 0.128 Uiso 1 1 calc R U . . .
C38C C 0.8064(6) 0.75920(10) 0.0446(3) 0.0510(16) Uani 1 1 d . . . . .
H38A H 0.7572 0.7490 0.0129 0.077 Uiso 1 1 calc R U . . .
H38B H 0.8986 0.7554 0.0499 0.077 Uiso 1 1 calc R U . . .
H38C H 0.7952 0.7735 0.0243 0.077 Uiso 1 1 calc R U . . .
C39A C 0.7781(5) 0.45194(9) 0.8385(3) 0.0409(14) Uani 1 1 d . . . . .
C39B C 0.3663(7) 0.62125(10) 0.6878(4) 0.0542(17) Uani 1 1 d . . . . .
C39C C 0.8837(5) 0.79061(9) 0.1693(3) 0.0392(14) Uani 1 1 d . . . . .
C40A C 0.8923(6) 0.47810(10) 0.8104(4) 0.0523(16) Uani 1 1 d . . . . .
C40B C 0.2657(7) 0.64699(10) 0.7293(4) 0.0610(19) Uani 1 1 d . . . . .
C40C C 0.9825(6) 0.81815(10) 0.1351(3) 0.0454(15) Uani 1 1 d . . . . .
C41A C 0.9363(6) 0.47284(10) 0.8806(4) 0.0541(16) Uani 1 1 d . . . . .
C41B C 0.2062(7) 0.64367(10) 0.6595(4) 0.0617(19) Uani 1 1 d . . . . .
C41C C 1.0415(5) 0.81283(9) 0.2025(3) 0.0451(15) Uani 1 1 d . . . . .
C42A C 1.0385(7) 0.48304(12) 0.9216(4) 0.082(2) Uani 1 1 d . . . . .
H42A H 1.0675 0.4789 0.9691 0.098 Uiso 1 1 calc R U . . .
C42B C 0.1012(8) 0.65508(13) 0.6260(5) 0.085(2) Uani 1 1 d . . . . .
H42B H 0.0626 0.6522 0.5789 0.102 Uiso 1 1 calc R U . . .
C42C C 1.1464(6) 0.82360(11) 0.2395(4) 0.0621(18) Uani 1 1 d . . . . .
H42C H 1.1832 0.8196 0.2860 0.075 Uiso 1 1 calc R U . . .
C43A C 1.0964(7) 0.50003(13) 0.8873(5) 0.079(2) Uani 1 1 d . . . . .
H43A H 1.1658 0.5077 0.9129 0.095 Uiso 1 1 calc R U . . .
C43B C 0.0581(9) 0.67111(15) 0.6682(6) 0.103(3) Uani 1 1 d . . . . .
H43B H -0.0114 0.6798 0.6481 0.123 Uiso 1 1 calc R U . . .
C43C C 1.1927(7) 0.84067(12) 0.2025(4) 0.074(2) Uani 1 1 d . . . . .
H43C H 1.2649 0.8486 0.2240 0.088 Uiso 1 1 calc R U . . .
C44A C 1.0539(7) 0.50579(12) 0.8169(5) 0.077(2) Uani 1 1 d . . . . .
H44A H 1.0962 0.5170 0.7955 0.093 Uiso 1 1 calc R U . . .
C44B C 0.1111(10) 0.67515(13) 0.7387(6) 0.096(3) Uani 1 1 d . . . . .
H44B H 0.0742 0.6860 0.7649 0.115 Uiso 1 1 calc R U . . .
C44C C 1.1346(8) 0.84631(12) 0.1342(5) 0.077(2) Uani 1 1 d . . . . .
H44C H 1.1684 0.8581 0.1109 0.092 Uiso 1 1 calc R U . . .
C45A C 0.9507(7) 0.49533(12) 0.7778(4) 0.073(2) Uani 1 1 d . . . . .
H45A H 0.9204 0.4996 0.7306 0.087 Uiso 1 1 calc R U . . .
C45B C 0.2180(9) 0.66344(13) 0.7713(5) 0.094(3) Uani 1 1 d . . . . .
H45B H 0.2562 0.6663 0.8185 0.113 Uiso 1 1 calc R U . . .
C45C C 1.0301(7) 0.83539(11) 0.0997(4) 0.0661(19) Uani 1 1 d . . . . .
H45C H 0.9921 0.8394 0.0535 0.079 Uiso 1 1 calc R U . . .
C47 C 0.445(2) 0.5020(5) 0.9685(16) 0.291(12) 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
Ag1A C1A 2.079(5) . ?
Ag1A Cl1A 2.3028(16) . ?
Ag1B C1B 2.074(6) . ?
Ag1B Cl1B 2.288(2) . ?
Ag1C C1C 2.087(5) . ?
Ag1C Cl1C 2.3044(18) . ?
Cl2D Cl3E 0.80(3) . ?
Cl2D C47 1.41(4) . ?
Cl2D C47 1.97(4) 3_667 ?
Cl3E C47 1.70(4) 3_667 ?
Cl3E C47 1.71(4) . ?
N1A C1A 1.344(6) . ?
N1A C2A 1.403(6) . ?
N1A C4A 1.446(6) . ?
N1B C1B 1.337(6) . ?
N1B C2B 1.404(6) . ?
N1B C4B 1.441(6) . ?
N1C C1C 1.331(6) . ?
N1C C2C 1.408(6) . ?
N1C C4C 1.443(6) . ?
N2A C1A 1.373(6) . ?
N2A C39A 1.383(7) . ?
N2A C3A 1.417(7) . ?
N2B C1B 1.358(6) . ?
N2B C39B 1.397(7) . ?
N2B C3B 1.408(7) . ?
N2C C1C 1.355(6) . ?
N2C C39C 1.397(7) . ?
N2C C3C 1.406(6) . ?
N3A C39A 1.276(7) . ?
N3A C40A 1.397(7) . ?
N3B C39B 1.273(7) . ?
N3B C40B 1.410(8) . ?
N3C C39C 1.282(6) . ?
N3C C40C 1.397(7) . ?
O1A C39A 1.347(6) . ?
O1A C41A 1.389(7) . ?
O1B C39B 1.360(7) . ?
O1B C41B 1.391(7) . ?
O1C C39C 1.352(6) . ?
O1C C41C 1.399(6) . ?
C2A C3A 1.345(7) . ?
C2A C37A 1.485(8) . ?
C2B C3B 1.342(8) . ?
C2B C37B 1.489(8) . ?
C2C C3C 1.347(7) . ?
C2C C37C 1.488(7) . ?
C3A C38A 1.491(8) . ?
C3B C38B 1.489(8) . ?
C3C C38C 1.486(7) . ?
C4A C9A 1.386(7) . ?
C4A C5A 1.393(7) . ?
C4B C5B 1.387(7) . ?
C4B C9B 1.405(7) . ?
C4C C5C 1.388(7) . ?
C4C C9C 1.397(7) . ?
C5A C6A 1.383(7) . ?
C5A C10A 1.527(7) . ?
C5B C6B 1.382(7) . ?
C5B C10B 1.531(8) . ?
C5C C6C 1.394(7) . ?
C5C C10C 1.519(7) . ?
C6A C7A 1.379(8) . ?
C6A H6A 0.9300 . ?
C6B C7B 1.368(8) . ?
C6B H6B 0.9300 . ?
C6C C7C 1.376(7) . ?
C6C H6C 0.9300 . ?
C7A C8A 1.386(7) . ?
C7A C23A 1.504(8) . ?
C7B C8B 1.391(7) . ?
C7B C23B 1.522(7) . ?
C7C C8C 1.393(7) . ?
C7C C23C 1.501(7) . ?
C8A C9A 1.389(7) . ?
C8A H8A 0.9300 . ?
C8B C9B 1.376(7) . ?
C8B H8B 0.9300 . ?
C8C C9C 1.380(7) . ?
C8C H8C 0.9300 . ?
C9A C24A 1.539(7) . ?
C9B C24B 1.526(7) . ?
C9C C24C 1.541(7) . ?
C10A C17A 1.526(8) . ?
C10A C11A 1.530(7) . ?
C10A H10A 0.9800 . ?
C10B C17B 1.512(8) . ?
C10B C11B 1.521(9) . ?
C10B H10B 0.9800 . ?
C10C C11C 1.525(8) . ?
C10C C17C 1.529(8) . ?
C10C H10C 0.9800 . ?
C11A C12A 1.368(8) . ?
C11A C16A 1.370(7) . ?
C11B C16B 1.374(9) . ?
C11B C12B 1.374(9) . ?
C11C C16C 1.362(9) . ?
C11C C12C 1.376(9) . ?
C12A C13A 1.379(9) . ?
C12A H12A 0.9300 . ?
C12B C13B 1.374(11) . ?
C12B H12B 0.9300 . ?
C12C C13C 1.382(10) . ?
C12C H12C 0.9300 . ?
C13A C14A 1.344(10) . ?
C13A H13A 0.9300 . ?
C13B C14B 1.350(14) . ?
C13B H13B 0.9300 . ?
C13C C14C 1.345(12) . ?
C13C H13C 0.9300 . ?
C14A C15A 1.353(10) . ?
C14A H14A 0.9300 . ?
C14B C15B 1.357(13) . ?
C14B H14B 0.9300 . ?
C14C C15C 1.377(12) . ?
C14C H14C 0.9300 . ?
C15A C16A 1.400(9) . ?
C15A H15A 0.9300 . ?
C15B C16B 1.408(12) . ?
C15B H15B 0.9300 . ?
C15C C16C 1.396(10) . ?
C15C H15C 0.9300 . ?
C16A H16A 0.9300 . ?
C16B H16B 0.9300 . ?
C16C H16C 0.9300 . ?
C17A C18A 1.365(9) . ?
C17A C22A 1.374(9) . ?
C17B C18B 1.366(9) . ?
C17B C22B 1.389(9) . ?
C17C C18C 1.356(9) . ?
C17C C22C 1.362(9) . ?
C18A C19A 1.385(11) . ?
C18A H18A 0.9300 . ?
C18B C19B 1.376(10) . ?
C18B H18B 0.9300 . ?
C18C C19C 1.373(10) . ?
C18C H18C 0.9300 . ?
C19A C20A 1.346(13) . ?
C19A H19A 0.9300 . ?
C19B C20B 1.367(12) . ?
C19B H19B 0.9300 . ?
C19C C20C 1.357(13) . ?
C19C H19C 0.9300 . ?
C20A C21A 1.357(12) . ?
C20A H20A 0.9300 . ?
C20B C21B 1.346(12) . ?
C20B H20B 0.9300 . ?
C20C C21C 1.355(13) . ?
C20C H20C 0.9300 . ?
C21A C22A 1.386(10) . ?
C21A H21A 0.9300 . ?
C21B C22B 1.387(10) . ?
C21B H21B 0.9300 . ?
C21C C22C 1.386(11) . ?
C21C H21C 0.9300 . ?
C22A H22A 0.9300 . ?
C22B H22B 0.9300 . ?
C22C H22C 0.9300 . ?
C23A H23D 0.9600 . ?
C23A H23E 0.9600 . ?
C23A H23F 0.9600 . ?
C23B H23G 0.9600 . ?
C23B H23H 0.9600 . ?
C23B H23I 0.9600 . ?
C23C H23A 0.9600 . ?
C23C H23B 0.9600 . ?
C23C H23C 0.9600 . ?
C24A C25A 1.501(8) . ?
C24A C31A 1.520(8) . ?
C24A H24A 0.9800 . ?
C24B C31B 1.516(8) . ?
C24B C25B 1.525(7) . ?
C24B H24B 0.9800 . ?
C24C C25C 1.518(8) . ?
C24C C31C 1.528(8) . ?
C24C H24C 0.9800 . ?
C25A C26A 1.362(9) . ?
C25A C30A 1.365(8) . ?
C25B C30B 1.375(7) . ?
C25B C26B 1.380(7) . ?
C25C C26C 1.377(8) . ?
C25C C30C 1.383(8) . ?
C26A C27A 1.397(10) . ?
C26A H26A 0.9300 . ?
C26B C27B 1.380(8) . ?
C26B H26B 0.9300 . ?
C26C C27C 1.380(9) . ?
C26C H26C 0.9300 . ?
C27A C28A 1.339(11) . ?
C27A H27A 0.9300 . ?
C27B C28B 1.361(8) . ?
C27B H27B 0.9300 . ?
C27C C28C 1.361(10) . ?
C27C H27C 0.9300 . ?
C28A C29A 1.335(11) . ?
C28A H28A 0.9300 . ?
C28B C29B 1.363(8) . ?
C28B H28B 0.9300 . ?
C28C C29C 1.355(11) . ?
C28C H28C 0.9300 . ?
C29A C30A 1.381(10) . ?
C29A H29A 0.9300 . ?
C29B C30B 1.374(8) . ?
C29B H29B 0.9300 . ?
C29C C30C 1.367(10) . ?
C29C H29C 0.9300 . ?
C30A H30A 0.9300 . ?
C30B H30B 0.9300 . ?
C30C H30C 0.9300 . ?
C31A C36A 1.359(9) . ?
C31A C32A 1.378(9) . ?
C31B C32B 1.348(8) . ?
C31B C36B 1.382(9) . ?
C31C C32C 1.377(8) . ?
C31C C36C 1.403(9) . ?
C32A C33A 1.392(11) . ?
C32A H32A 0.9300 . ?
C32B C33B 1.403(10) . ?
C32B H32B 0.9300 . ?
C32C C33C 1.369(9) . ?
C32C H32C 0.9300 . ?
C33A C34A 1.366(13) . ?
C33A H33A 0.9300 . ?
C33B C34B 1.364(12) . ?
C33B H33B 0.9300 . ?
C33C C34C 1.372(10) . ?
C33C H33C 0.9300 . ?
C34A C35A 1.305(12) . ?
C34A H34A 0.9300 . ?
C34B C35B 1.341(13) . ?
C34B H34B 0.9300 . ?
C34C C35C 1.361(11) . ?
C34C H34C 0.9300 . ?
C35A C36A 1.382(11) . ?
C35A H35A 0.9300 . ?
C35B C36B 1.384(11) . ?
C35B H35B 0.9300 . ?
C35C C36C 1.366(10) . ?
C35C H35C 0.9300 . ?
C36A H36A 0.9300 . ?
C36B H36B 0.9300 . ?
C36C H36C 0.9300 . ?
C37A H37D 0.9600 . ?
C37A H37E 0.9600 . ?
C37A H37F 0.9600 . ?
C37B H37G 0.9600 . ?
C37B H37H 0.9600 . ?
C37B H37I 0.9600 . ?
C37C H37A 0.9600 . ?
C37C H37B 0.9600 . ?
C37C H37C 0.9600 . ?
C38A H38D 0.9600 . ?
C38A H38E 0.9600 . ?
C38A H38F 0.9600 . ?
C38B H38G 0.9600 . ?
C38B H38H 0.9600 . ?
C38B H38I 0.9600 . ?
C38C H38A 0.9600 . ?
C38C H38B 0.9600 . ?
C38C H38C 0.9600 . ?
C40A C41A 1.362(8) . ?
C40A C45A 1.391(8) . ?
C40B C41B 1.376(9) . ?
C40B C45B 1.400(9) . ?
C40C C41C 1.360(8) . ?
C40C C45C 1.368(8) . ?
C41A C42A 1.365(9) . ?
C41B C42B 1.364(10) . ?
C41C C42C 1.367(8) . ?
C42A C43A 1.391(10) . ?
C42A H42A 0.9300 . ?
C42B C43B 1.365(11) . ?
C42B H42B 0.9300 . ?
C42C C43C 1.370(9) . ?
C42C H42C 0.9300 . ?
C43A C44A 1.371(9) . ?
C43A H43A 0.9300 . ?
C43B C44B 1.374(12) . ?
C43B H43B 0.9300 . ?
C43C C44C 1.376(9) . ?
C43C H43C 0.9300 . ?
C44A C45A 1.364(9) . ?
C44A H44A 0.9300 . ?
C44B C45B 1.382(12) . ?
C44B H44B 0.9300 . ?
C44C C45C 1.352(9) . ?
C44C H44C 0.9300 . ?
C45A H45A 0.9300 . ?
C45B H45B 0.9300 . ?
C45C H45C 0.9300 . ?
C47 C47 1.54(4) 3_667 ?
C47 Cl3E 1.70(4) 3_667 ?
C47 Cl2D 1.97(4) 3_667 ?

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
C1A Ag1A Cl1A 175.55(15) . . ?
C1B Ag1B Cl1B 172.74(18) . . ?
C1C Ag1C Cl1C 178.74(16) . . ?
Cl3E Cl2D C47 97(4) . . ?
Cl3E Cl2D C47 59(3) . 3_667 ?
C47 Cl2D C47 50.9(16) . 3_667 ?
Cl2D Cl3E C47 97(3) . 3_667 ?
Cl2D Cl3E C47 55(3) . . ?
C47 Cl3E C47 53.7(11) 3_667 . ?
C1A N1A C2A 111.7(4) . . ?
C1A N1A C4A 121.6(4) . . ?
C2A N1A C4A 126.3(4) . . ?
C1B N1B C2B 111.7(4) . . ?
C1B N1B C4B 121.3(5) . . ?
C2B N1B C4B 126.9(5) . . ?
C1C N1C C2C 111.6(4) . . ?
C1C N1C C4C 122.8(4) . . ?
C2C N1C C4C 124.7(4) . . ?
C1A N2A C39A 123.1(5) . . ?
C1A N2A C3A 110.9(4) . . ?
C39A N2A C3A 126.0(5) . . ?
C1B N2B C39B 122.1(5) . . ?
C1B N2B C3B 111.6(5) . . ?
C39B N2B C3B 126.3(5) . . ?
C1C N2C C39C 123.6(5) . . ?
C1C N2C C3C 112.1(4) . . ?
C39C N2C C3C 124.3(4) . . ?
C39A N3A C40A 102.7(5) . . ?
C39B N3B C40B 101.8(6) . . ?
C39C N3C C40C 103.7(5) . . ?
C39A O1A C41A 102.5(5) . . ?
C39B O1B C41B 102.9(6) . . ?
C39C O1C C41C 102.3(4) . . ?
N1A C1A N2A 104.4(4) . . ?
N1A C1A Ag1A 124.2(4) . . ?
N2A C1A Ag1A 131.3(4) . . ?
N1B C1B N2B 104.2(5) . . ?
N1B C1B Ag1B 125.1(4) . . ?
N2B C1B Ag1B 130.5(4) . . ?
N1C C1C N2C 104.3(4) . . ?
N1C C1C Ag1C 127.4(4) . . ?
N2C C1C Ag1C 128.2(4) . . ?
C3A C2A N1A 107.2(5) . . ?
C3A C2A C37A 129.8(5) . . ?
N1A C2A C37A 123.0(5) . . ?
C3B C2B N1B 106.8(5) . . ?
C3B C2B C37B 130.4(6) . . ?
N1B C2B C37B 122.8(5) . . ?
C3C C2C N1C 106.9(5) . . ?
C3C C2C C37C 129.7(5) . . ?
N1C C2C C37C 123.4(5) . . ?
C2A C3A N2A 105.8(5) . . ?
C2A C3A C38A 129.9(6) . . ?
N2A C3A C38A 124.3(5) . . ?
C2B C3B N2B 105.6(5) . . ?
C2B C3B C38B 129.6(6) . . ?
N2B C3B C38B 124.7(6) . . ?
C2C C3C N2C 105.1(5) . . ?
C2C C3C C38C 129.9(5) . . ?
N2C C3C C38C 124.5(5) . . ?
C9A C4A C5A 122.1(5) . . ?
C9A C4A N1A 118.5(4) . . ?
C5A C4A N1A 119.3(5) . . ?
C5B C4B C9B 121.9(5) . . ?
C5B C4B N1B 119.1(5) . . ?
C9B C4B N1B 118.7(5) . . ?
C5C C4C C9C 121.9(5) . . ?
C5C C4C N1C 120.4(5) . . ?
C9C C4C N1C 117.7(4) . . ?
C6A C5A C4A 117.1(5) . . ?
C6A C5A C10A 121.1(5) . . ?
C4A C5A C10A 121.7(5) . . ?
C6B C5B C4B 117.3(5) . . ?
C6B C5B C10B 121.1(5) . . ?
C4B C5B C10B 121.5(5) . . ?
C4C C5C C6C 117.2(5) . . ?
C4C C5C C10C 121.0(5) . . ?
C6C C5C C10C 121.7(5) . . ?
C7A C6A C5A 123.3(5) . . ?
C7A C6A H6A 118.4 . . ?
C5A C6A H6A 118.4 . . ?
C7B C6B C5B 123.0(5) . . ?
C7B C6B H6B 118.5 . . ?
C5B C6B H6B 118.5 . . ?
C7C C6C C5C 122.9(5) . . ?
C7C C6C H6C 118.5 . . ?
C5C C6C H6C 118.5 . . ?
C6A C7A C8A 117.4(5) . . ?
C6A C7A C23A 123.2(5) . . ?
C8A C7A C23A 119.5(5) . . ?
C6B C7B C8B 118.2(5) . . ?
C6B C7B C23B 121.1(5) . . ?
C8B C7B C23B 120.7(5) . . ?
C6C C7C C8C 117.8(5) . . ?
C6C C7C C23C 121.7(5) . . ?
C8C C7C C23C 120.5(5) . . ?
C7A C8A C9A 122.2(5) . . ?
C7A C8A H8A 118.9 . . ?
C9A C8A H8A 118.9 . . ?
C9B C8B C7B 121.8(5) . . ?
C9B C8B H8B 119.1 . . ?
C7B C8B H8B 119.1 . . ?
C9C C8C C7C 121.9(5) . . ?
C9C C8C H8C 119.0 . . ?
C7C C8C H8C 119.0 . . ?
C4A C9A C8A 117.9(5) . . ?
C4A C9A C24A 122.4(5) . . ?
C8A C9A C24A 119.7(5) . . ?
C8B C9B C4B 117.8(5) . . ?
C8B C9B C24B 122.2(5) . . ?
C4B C9B C24B 120.0(5) . . ?
C8C C9C C4C 118.2(5) . . ?
C8C C9C C24C 119.6(5) . . ?
C4C C9C C24C 122.1(5) . . ?
C17A C10A C5A 114.8(5) . . ?
C17A C10A C11A 112.8(4) . . ?
C5A C10A C11A 110.8(5) . . ?
C17A C10A H10A 105.8 . . ?
C5A C10A H10A 105.8 . . ?
C11A C10A H10A 105.8 . . ?
C17B C10B C11B 116.5(5) . . ?
C17B C10B C5B 112.5(5) . . ?
C11B C10B C5B 110.2(5) . . ?
C17B C10B H10B 105.6 . . ?
C11B C10B H10B 105.6 . . ?
C5B C10B H10B 105.6 . . ?
C5C C10C C11C 114.0(5) . . ?
C5C C10C C17C 111.6(4) . . ?
C11C C10C C17C 112.3(5) . . ?
C5C C10C H10C 106.1 . . ?
C11C C10C H10C 106.1 . . ?
C17C C10C H10C 106.1 . . ?
C12A C11A C16A 118.8(6) . . ?
C12A C11A C10A 119.3(5) . . ?
C16A C11A C10A 121.9(5) . . ?
C16B C11B C12B 118.0(7) . . ?
C16B C11B C10B 122.2(7) . . ?
C12B C11B C10B 119.8(6) . . ?
C16C C11C C12C 117.8(7) . . ?
C16C C11C C10C 123.7(6) . . ?
C12C C11C C10C 118.5(6) . . ?
C11A C12A C13A 120.8(6) . . ?
C11A C12A H12A 119.6 . . ?
C13A C12A H12A 119.6 . . ?
C13B C12B C11B 121.8(9) . . ?
C13B C12B H12B 119.1 . . ?
C11B C12B H12B 119.1 . . ?
C11C C12C C13C 120.8(8) . . ?
C11C C12C H12C 119.6 . . ?
C13C C12C H12C 119.6 . . ?
C14A C13A C12A 120.4(7) . . ?
C14A C13A H13A 119.8 . . ?
C12A C13A H13A 119.8 . . ?
C14B C13B C12B 119.4(10) . . ?
C14B C13B H13B 120.3 . . ?
C12B C13B H13B 120.3 . . ?
C14C C13C C12C 121.2(9) . . ?
C14C C13C H13C 119.4 . . ?
C12C C13C H13C 119.4 . . ?
C13A C14A C15A 120.2(7) . . ?
C13A C14A H14A 119.9 . . ?
C15A C14A H14A 119.9 . . ?
C13B C14B C15B 121.3(11) . . ?
C13B C14B H14B 119.4 . . ?
C15B C14B H14B 119.4 . . ?
C13C C14C C15C 119.2(9) . . ?
C13C C14C H14C 120.4 . . ?
C15C C14C H14C 120.4 . . ?
C14A C15A C16A 120.3(7) . . ?
C14A C15A H15A 119.9 . . ?
C16A C15A H15A 119.9 . . ?
C14B C15B C16B 119.2(10) . . ?
C14B C15B H15B 120.4 . . ?
C16B C15B H15B 120.4 . . ?
C14C C15C C16C 119.5(9) . . ?
C14C C15C H15C 120.2 . . ?
C16C C15C H15C 120.2 . . ?
C11A C16A C15A 119.6(6) . . ?
C11A C16A H16A 120.2 . . ?
C15A C16A H16A 120.2 . . ?
C11B C16B C15B 120.3(8) . . ?
C11B C16B H16B 119.9 . . ?
C15B C16B H16B 119.9 . . ?
C11C C16C C15C 121.4(8) . . ?
C11C C16C H16C 119.3 . . ?
C15C C16C H16C 119.3 . . ?
C18A C17A C22A 118.9(7) . . ?
C18A C17A C10A 119.2(6) . . ?
C22A C17A C10A 121.9(6) . . ?
C18B C17B C22B 117.6(7) . . ?
C18B C17B C10B 120.1(6) . . ?
C22B C17B C10B 122.4(6) . . ?
C18C C17C C22C 118.6(7) . . ?
C18C C17C C10C 123.1(6) . . ?
C22C C17C C10C 118.4(6) . . ?
C17A C18A C19A 121.3(8) . . ?
C17A C18A H18A 119.4 . . ?
C19A C18A H18A 119.4 . . ?
C17B C18B C19B 121.1(8) . . ?
C17B C18B H18B 119.4 . . ?
C19B C18B H18B 119.4 . . ?
C17C C18C C19C 121.6(9) . . ?
C17C C18C H18C 119.2 . . ?
C19C C18C H18C 119.2 . . ?
C20A C19A C18A 119.0(9) . . ?
C20A C19A H19A 120.5 . . ?
C18A C19A H19A 120.5 . . ?
C20B C19B C18B 121.0(8) . . ?
C20B C19B H19B 119.5 . . ?
C18B C19B H19B 119.5 . . ?
C20C C19C C18C 119.3(10) . . ?
C20C C19C H19C 120.4 . . ?
C18C C19C H19C 120.4 . . ?
C19A C20A C21A 120.9(9) . . ?
C19A C20A H20A 119.6 . . ?
C21A C20A H20A 119.6 . . ?
C21B C20B C19B 118.7(8) . . ?
C21B C20B H20B 120.7 . . ?
C19B C20B H20B 120.7 . . ?
C21C C20C C19C 120.3(9) . . ?
C21C C20C H20C 119.8 . . ?
C19C C20C H20C 119.8 . . ?
C20A C21A C22A 120.4(9) . . ?
C20A C21A H21A 119.8 . . ?
C22A C21A H21A 119.8 . . ?
C20B C21B C22B 121.2(9) . . ?
C20B C21B H21B 119.4 . . ?
C22B C21B H21B 119.4 . . ?
C20C C21C C22C 119.7(9) . . ?
C20C C21C H21C 120.1 . . ?
C22C C21C H21C 120.1 . . ?
C17A C22A C21A 119.4(8) . . ?
C17A C22A H22A 120.3 . . ?
C21A C22A H22A 120.3 . . ?
C21B C22B C17B 120.4(7) . . ?
C21B C22B H22B 119.8 . . ?
C17B C22B H22B 119.8 . . ?
C17C C22C C21C 120.5(8) . . ?
C17C C22C H22C 119.8 . . ?
C21C C22C H22C 119.8 . . ?
C7A C23A H23D 109.5 . . ?
C7A C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C7A C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C7B C23B H23G 109.5 . . ?
C7B C23B H23H 109.5 . . ?
H23G C23B H23H 109.5 . . ?
C7B C23B H23I 109.5 . . ?
H23G C23B H23I 109.5 . . ?
H23H C23B H23I 109.5 . . ?
C7C C23C H23A 109.5 . . ?
C7C C23C H23B 109.5 . . ?
H23A C23C H23B 109.5 . . ?
C7C C23C H23C 109.5 . . ?
H23A C23C H23C 109.5 . . ?
H23B C23C H23C 109.5 . . ?
C25A C24A C31A 114.5(5) . . ?
C25A C24A C9A 112.7(5) . . ?
C31A C24A C9A 111.2(5) . . ?
C25A C24A H24A 105.9 . . ?
C31A C24A H24A 105.9 . . ?
C9A C24A H24A 105.9 . . ?
C31B C24B C25B 114.5(5) . . ?
C31B C24B C9B 112.5(4) . . ?
C25B C24B C9B 111.2(4) . . ?
C31B C24B H24B 106.0 . . ?
C25B C24B H24B 106.0 . . ?
C9B C24B H24B 106.0 . . ?
C25C C24C C31C 113.3(5) . . ?
C25C C24C C9C 112.6(5) . . ?
C31C C24C C9C 110.1(4) . . ?
C25C C24C H24C 106.8 . . ?
C31C C24C H24C 106.8 . . ?
C9C C24C H24C 106.8 . . ?
C26A C25A C30A 116.4(7) . . ?
C26A C25A C24A 123.7(6) . . ?
C30A C25A C24A 119.8(6) . . ?
C30B C25B C26B 117.5(5) . . ?
C30B C25B C24B 120.6(5) . . ?
C26B C25B C24B 122.0(5) . . ?
C26C C25C C30C 117.2(6) . . ?
C26C C25C C24C 124.2(5) . . ?
C30C C25C C24C 118.6(6) . . ?
C25A C26A C27A 121.6(7) . . ?
C25A C26A H26A 119.2 . . ?
C27A C26A H26A 119.2 . . ?
C25B C26B C27B 121.7(5) . . ?
C25B C26B H26B 119.1 . . ?
C27B C26B H26B 119.1 . . ?
C25C C26C C27C 121.2(6) . . ?
C25C C26C H26C 119.4 . . ?
C27C C26C H26C 119.4 . . ?
C28A C27A C26A 120.6(8) . . ?
C28A C27A H27A 119.7 . . ?
C26A C27A H27A 119.7 . . ?
C28B C27B C26B 119.4(6) . . ?
C28B C27B H27B 120.3 . . ?
C26B C27B H27B 120.3 . . ?
C28C C27C C26C 119.8(8) . . ?
C28C C27C H27C 120.1 . . ?
C26C C27C H27C 120.1 . . ?
C29A C28A C27A 118.2(8) . . ?
C29A C28A H28A 120.9 . . ?
C27A C28A H28A 120.9 . . ?
C27B C28B C29B 119.9(6) . . ?
C27B C28B H28B 120.0 . . ?
C29B C28B H28B 120.0 . . ?
C29C C28C C27C 120.0(8) . . ?
C29C C28C H28C 120.0 . . ?
C27C C28C H28C 120.0 . . ?
C28A C29A C30A 122.1(8) . . ?
C28A C29A H29A 119.0 . . ?
C30A C29A H29A 119.0 . . ?
C28B C29B C30B 120.6(6) . . ?
C28B C29B H29B 119.7 . . ?
C30B C29B H29B 119.7 . . ?
C28C C29C C30C 120.2(7) . . ?
C28C C29C H29C 119.9 . . ?
C30C C29C H29C 119.9 . . ?
C25A C30A C29A 121.0(7) . . ?
C25A C30A H30A 119.5 . . ?
C29A C30A H30A 119.5 . . ?
C29B C30B C25B 120.9(6) . . ?
C29B C30B H30B 119.5 . . ?
C25B C30B H30B 119.5 . . ?
C29C C30C C25C 121.5(7) . . ?
C29C C30C H30C 119.3 . . ?
C25C C30C H30C 119.3 . . ?
C36A C31A C32A 116.3(7) . . ?
C36A C31A C24A 119.9(6) . . ?
C32A C31A C24A 123.7(7) . . ?
C32B C31B C36B 117.8(7) . . ?
C32B C31B C24B 123.5(6) . . ?
C36B C31B C24B 118.7(6) . . ?
C32C C31C C36C 118.1(6) . . ?
C32C C31C C24C 122.9(6) . . ?
C36C C31C C24C 119.0(6) . . ?
C31A C32A C33A 120.0(9) . . ?
C31A C32A H32A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C31B C32B C33B 121.9(8) . . ?
C31B C32B H32B 119.1 . . ?
C33B C32B H32B 119.1 . . ?
C33C C32C C31C 120.9(7) . . ?
C33C C32C H32C 119.5 . . ?
C31C C32C H32C 119.5 . . ?
C34A C33A C32A 121.2(10) . . ?
C34A C33A H33A 119.4 . . ?
C32A C33A H33A 119.4 . . ?
C34B C33B C32B 118.8(9) . . ?
C34B C33B H33B 120.6 . . ?
C32B C33B H33B 120.6 . . ?
C32C C33C C34C 120.1(8) . . ?
C32C C33C H33C 120.0 . . ?
C34C C33C H33C 120.0 . . ?
C35A C34A C33A 118.7(10) . . ?
C35A C34A H34A 120.6 . . ?
C33A C34A H34A 120.6 . . ?
C35B C34B C33B 120.1(9) . . ?
C35B C34B H34B 119.9 . . ?
C33B C34B H34B 119.9 . . ?
C35C C34C C33C 120.0(8) . . ?
C35C C34C H34C 120.0 . . ?
C33C C34C H34C 120.0 . . ?
C34A C35A C36A 121.1(10) . . ?
C34A C35A H35A 119.4 . . ?
C36A C35A H35A 119.4 . . ?
C34B C35B C36B 120.8(9) . . ?
C34B C35B H35B 119.6 . . ?
C36B C35B H35B 119.6 . . ?
C34C C35C C36C 120.6(8) . . ?
C34C C35C H35C 119.7 . . ?
C36C C35C H35C 119.7 . . ?
C31A C36A C35A 122.6(8) . . ?
C31A C36A H36A 118.7 . . ?
C35A C36A H36A 118.7 . . ?
C31B C36B C35B 120.6(9) . . ?
C31B C36B H36B 119.7 . . ?
C35B C36B H36B 119.7 . . ?
C35C C36C C31C 120.2(7) . . ?
C35C C36C H36C 119.9 . . ?
C31C C36C H36C 119.9 . . ?
C2A C37A H37D 109.5 . . ?
C2A C37A H37E 109.5 . . ?
H37D C37A H37E 109.5 . . ?
C2A C37A H37F 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C2B C37B H37G 109.5 . . ?
C2B C37B H37H 109.5 . . ?
H37G C37B H37H 109.5 . . ?
C2B C37B H37I 109.5 . . ?
H37G C37B H37I 109.5 . . ?
H37H C37B H37I 109.5 . . ?
C2C C37C H37A 109.5 . . ?
C2C C37C H37B 109.5 . . ?
H37A C37C H37B 109.5 . . ?
C2C C37C H37C 109.5 . . ?
H37A C37C H37C 109.5 . . ?
H37B C37C H37C 109.5 . . ?
C3A C38A H38D 109.5 . . ?
C3A C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
C3A C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C3B C38B H38G 109.5 . . ?
C3B C38B H38H 109.5 . . ?
H38G C38B H38H 109.5 . . ?
C3B C38B H38I 109.5 . . ?
H38G C38B H38I 109.5 . . ?
H38H C38B H38I 109.5 . . ?
C3C C38C H38A 109.5 . . ?
C3C C38C H38B 109.5 . . ?
H38A C38C H38B 109.5 . . ?
C3C C38C H38C 109.5 . . ?
H38A C38C H38C 109.5 . . ?
H38B C38C H38C 109.5 . . ?
N3A C39A O1A 117.8(5) . . ?
N3A C39A N2A 125.7(6) . . ?
O1A C39A N2A 116.5(5) . . ?
N3B C39B O1B 118.4(6) . . ?
N3B C39B N2B 127.2(7) . . ?
O1B C39B N2B 114.4(6) . . ?
N3C C39C O1C 117.0(5) . . ?
N3C C39C N2C 126.3(5) . . ?
O1C C39C N2C 116.6(5) . . ?
C41A C40A C45A 119.3(7) . . ?
C41A C40A N3A 109.5(5) . . ?
C45A C40A N3A 131.2(6) . . ?
C41B C40B C45B 119.2(8) . . ?
C41B C40B N3B 110.5(6) . . ?
C45B C40B N3B 130.3(8) . . ?
C41C C40C C45C 119.1(6) . . ?
C41C C40C N3C 109.0(5) . . ?
C45C C40C N3C 131.9(6) . . ?
C40A C41A C42A 124.2(6) . . ?
C40A C41A O1A 107.4(6) . . ?
C42A C41A O1A 128.3(6) . . ?
C42B C41B C40B 125.7(7) . . ?
C42B C41B O1B 127.9(8) . . ?
C40B C41B O1B 106.4(7) . . ?
C40C C41C C42C 125.1(6) . . ?
C40C C41C O1C 108.0(5) . . ?
C42C C41C O1C 126.9(6) . . ?
C41A C42A C43A 115.4(7) . . ?
C41A C42A H42A 122.3 . . ?
C43A C42A H42A 122.3 . . ?
C41B C42B C43B 113.5(8) . . ?
C41B C42B H42B 123.2 . . ?
C43B C42B H42B 123.2 . . ?
C41C C42C C43C 114.6(6) . . ?
C41C C42C H42C 122.7 . . ?
C43C C42C H42C 122.7 . . ?
C44A C43A C42A 121.8(7) . . ?
C44A C43A H43A 119.1 . . ?
C42A C43A H43A 119.1 . . ?
C42B C43B C44B 124.1(9) . . ?
C42B C43B H43B 118.0 . . ?
C44B C43B H43B 118.0 . . ?
C42C C43C C44C 121.2(7) . . ?
C42C C43C H43C 119.4 . . ?
C44C C43C H43C 119.4 . . ?
C45A C44A C43A 121.2(7) . . ?
C45A C44A H44A 119.4 . . ?
C43A C44A H44A 119.4 . . ?
C43B C44B C45B 121.2(8) . . ?
C43B C44B H44B 119.4 . . ?
C45B C44B H44B 119.4 . . ?
C45C C44C C43C 122.4(7) . . ?
C45C C44C H44C 118.8 . . ?
C43C C44C H44C 118.8 . . ?
C44A C45A C40A 118.1(7) . . ?
C44A C45A H45A 121.0 . . ?
C40A C45A H45A 121.0 . . ?
C44B C45B C40B 116.2(9) . . ?
C44B C45B H45B 121.9 . . ?
C40B C45B H45B 121.9 . . ?
C44C C45C C40C 117.6(7) . . ?
C44C C45C H45C 121.2 . . ?
C40C C45C H45C 121.2 . . ?
Cl2D C47 C47 84(2) . 3_667 ?
Cl2D C47 Cl3E 142.2(19) . 3_667 ?
C47 C47 Cl3E 64(3) 3_667 3_667 ?
Cl2D C47 Cl3E 27.8(14) . . ?
C47 C47 Cl3E 63(2) 3_667 . ?
Cl3E C47 Cl3E 126.3(10) 3_667 . ?
Cl2D C47 Cl2D 129.1(16) . 3_667 ?
C47 C47 Cl2D 45(2) 3_667 3_667 ?
Cl3E C47 Cl2D 23.9(12) 3_667 3_667 ?
Cl3E C47 Cl2D 106.0(14) . 3_667 ?

_refine_diff_density_max         0.455
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_B127_d
_database_code_depnum_ccdc_archive 'CCDC 2180039'
loop_
_audit_author_name
_audit_author_address
'Blazej Dziuk'
;Wroclaw University of Science and Technology
Poland
;
_audit_update_record             
;
2022-06-18 deposited with the CCDC.	2023-08-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H36 Ag Cl N3 O2 S0'
_chemical_formula_weight         794.09

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'
S S 0.1246 0.1234 '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'
Ag Ag -0.8971 1.1015 '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                   18.3597(10)
_cell_length_b                   20.6053(10)
_cell_length_c                   10.1258(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3830.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4790
_cell_measurement_theta_min      1.4810
_cell_measurement_theta_max      26.0350

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_F_000             1628
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.637
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95400
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
SCALE3 ABSPACK (Rigaku Oxford Diffraction, 2015).
;
_exptl_absorpt_special_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KM4 with Eos CCD'
_diffrn_measurement_method       ω--scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15484
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.486
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7022
_reflns_number_gt                5404
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.887
_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       'CrysAlisCCD (Oxford Diffraction Ltd., 2008)'
_computing_cell_refinement       'CrysAlisCCD (Oxford Diffraction Ltd., 2008)'
_computing_data_reduction        'CrysAlisCCD (Oxford Diffraction Ltd., 2008)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0393P)²+0.7041P] 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   0.25(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7022
_refine_ls_number_parameters     472
_refine_ls_number_restraints     798
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.0984
_refine_ls_wR_factor_gt          0.0896
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.104
_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
Ag1 Ag 0.35300(2) 0.83347(2) 0.36254(9) 0.05065(14) Uani 1 1 d . U . . .
Cl1 Cl 0.24516(10) 0.88982(10) 0.3433(3) 0.0791(6) Uani 1 1 d . U . . .
N1 N 0.4576(3) 0.7336(2) 0.4813(5) 0.0421(11) Uani 1 1 d . U . . .
N2 N 0.5193(3) 0.8032(2) 0.3740(8) 0.0524(12) Uani 1 1 d . U . . .
N3 N 0.4983(3) 0.8671(3) 0.1898(6) 0.0579(14) Uani 1 1 d . U . . .
O1 O 0.5854(3) 0.8985(3) 0.3256(6) 0.0846(17) Uani 1 1 d . U . . .
O2 O 0.2177(3) 0.5986(4) 0.6804(7) 0.0927(19) Uani 1 1 d . U . . .
C1 C 0.4499(3) 0.7857(3) 0.4038(6) 0.0446(15) Uani 1 1 d . U . . .
C2 C 0.5312(3) 0.7173(3) 0.4997(7) 0.0519(15) Uani 1 1 d . U . . .
C3 C 0.5706(4) 0.7613(3) 0.4331(8) 0.0574(17) Uani 1 1 d . U . . .
C4 C 0.3957(3) 0.6977(3) 0.5309(6) 0.0414(13) Uani 1 1 d . U . . .
C5 C 0.3707(4) 0.6457(3) 0.4569(7) 0.0456(15) Uani 1 1 d . U . . .
C6 C 0.3114(4) 0.6110(3) 0.5053(7) 0.0472(16) Uani 1 1 d . U . . .
H6 H 0.2935 0.5758 0.4580 0.057 Uiso 1 1 calc R U . . .
C7 C 0.2788(4) 0.6285(3) 0.6231(7) 0.0555(17) Uani 1 1 d . U . . .
C8 C 0.3036(4) 0.6824(3) 0.6926(7) 0.0532(16) Uani 1 1 d . U . . .
H8 H 0.2802 0.6947 0.7702 0.064 Uiso 1 1 calc R U . . .
C9 C 0.3624(3) 0.7179(3) 0.6478(6) 0.0492(15) Uani 1 1 d . U . . .
C10 C 0.4048(4) 0.6273(3) 0.3248(6) 0.0486(15) Uani 1 1 d . U . . .
H10 H 0.4325 0.6655 0.2967 0.058 Uiso 1 1 calc R U . . .
C11 C 0.4606(4) 0.5723(3) 0.3357(8) 0.0610(18) Uani 1 1 d . U . . .
C12 C 0.5263(4) 0.5778(5) 0.2716(10) 0.085(2) Uani 1 1 d . U . . .
H12 H 0.5375 0.6158 0.2263 0.102 Uiso 1 1 calc R U . . .
C13 C 0.5764(5) 0.5264(5) 0.2743(11) 0.102(3) Uani 1 1 d . U . . .
H13 H 0.6217 0.5315 0.2343 0.122 Uiso 1 1 calc R U . . .
C14 C 0.5601(6) 0.4705(5) 0.3335(12) 0.116(3) Uani 1 1 d . U . . .
H14 H 0.5915 0.4352 0.3274 0.139 Uiso 1 1 calc R U . . .
C15 C 0.4979(7) 0.4660(5) 0.4017(13) 0.131(3) Uani 1 1 d . U . . .
H15 H 0.4877 0.4287 0.4501 0.158 Uiso 1 1 calc R U . . .
C16 C 0.4483(5) 0.5174(4) 0.4001(10) 0.102(3) Uani 1 1 d . U . . .
H16 H 0.4048 0.5129 0.4462 0.123 Uiso 1 1 calc R U . . .
C17 C 0.3475(4) 0.6169(4) 0.2189(8) 0.0545(17) Uani 1 1 d . U . . .
C18 C 0.3374(4) 0.5597(4) 0.1510(9) 0.078(2) Uani 1 1 d . U . . .
H18 H 0.3672 0.5244 0.1700 0.093 Uiso 1 1 calc R U . . .
C19 C 0.2847(5) 0.5534(5) 0.0564(10) 0.095(3) Uani 1 1 d . U . . .
H19 H 0.2784 0.5137 0.0140 0.114 Uiso 1 1 calc R U . . .
C20 C 0.2427(6) 0.6033(6) 0.0249(10) 0.096(3) Uani 1 1 d . U . . .
H20 H 0.2076 0.5991 -0.0406 0.115 Uiso 1 1 calc R U . . .
C21 C 0.2512(6) 0.6607(6) 0.0885(10) 0.100(3) Uani 1 1 d . U . . .
H21 H 0.2217 0.6957 0.0661 0.120 Uiso 1 1 calc R U . . .
C22 C 0.3025(5) 0.6680(4) 0.1849(9) 0.082(2) Uani 1 1 d . U . . .
H22 H 0.3072 0.7076 0.2281 0.098 Uiso 1 1 calc R U . . .
C23 C 0.1933(6) 0.5441(6) 0.6294(14) 0.137(4) Uani 1 1 d . U . . .
H23A H 0.2164 0.5259 0.5566 0.165 Uiso 1 1 calc R U . . .
H23B H 0.1529 0.5237 0.6662 0.165 Uiso 1 1 calc R U . . .
C24 C 0.3890(4) 0.7791(3) 0.7202(7) 0.0572(16) Uani 1 1 d . U . . .
H24 H 0.4052 0.8089 0.6509 0.069 Uiso 1 1 calc R U . . .
C25 C 0.3297(6) 0.8146(5) 0.7942(10) 0.0631(19) Uani 1 1 d . U . . .
C26 C 0.2719(5) 0.8411(4) 0.7250(10) 0.074(2) Uani 1 1 d . U . . .
H26 H 0.2682 0.8328 0.6350 0.089 Uiso 1 1 calc R U . . .
C27 C 0.2197(6) 0.8793(6) 0.7843(12) 0.091(3) Uani 1 1 d . U . . .
H27 H 0.1826 0.8977 0.7342 0.110 Uiso 1 1 calc R U . . .
C28 C 0.2230(7) 0.8899(6) 0.9180(13) 0.104(3) Uani 1 1 d . U . . .
H28 H 0.1869 0.9141 0.9597 0.125 Uiso 1 1 calc R U . . .
C29 C 0.2784(7) 0.8651(6) 0.9886(12) 0.107(3) Uani 1 1 d . U . . .
H29 H 0.2813 0.8735 1.0787 0.128 Uiso 1 1 calc R U . . .
C30 C 0.3312(7) 0.8273(5) 0.9285(12) 0.086(3) Uani 1 1 d . U . . .
H30 H 0.3686 0.8100 0.9795 0.104 Uiso 1 1 calc R U . . .
C31 C 0.4556(4) 0.7652(4) 0.8028(9) 0.074(2) Uani 1 1 d . U . . .
C32 C 0.4568(6) 0.7161(5) 0.8977(10) 0.101(3) Uani 1 1 d . U . . .
H32 H 0.4158 0.6900 0.9079 0.121 Uiso 1 1 calc R U . . .
C33 C 0.5165(7) 0.7049(6) 0.9769(14) 0.132(3) Uani 1 1 d . U . . .
H33 H 0.5157 0.6738 1.0434 0.158 Uiso 1 1 calc R U . . .
C34 C 0.5768(8) 0.7416(7) 0.9531(15) 0.142(4) Uani 1 1 d . U . . .
H34 H 0.6188 0.7325 1.0009 0.171 Uiso 1 1 calc R U . . .
C35 C 0.5793(6) 0.7903(6) 0.8647(19) 0.135(3) Uani 1 1 d . U . . .
H35 H 0.6217 0.8145 0.8540 0.162 Uiso 1 1 calc R U . . .
C36 C 0.5170(5) 0.8042(5) 0.7887(11) 0.100(3) Uani 1 1 d . U . . .
H36 H 0.5168 0.8389 0.7299 0.120 Uiso 1 1 calc R U . . .
C37 C 0.5554(4) 0.6601(3) 0.5810(8) 0.069(2) Uani 1 1 d . U . . .
H37A H 0.5190 0.6268 0.5773 0.103 Uiso 1 1 calc R U . . .
H37B H 0.5623 0.6735 0.6709 0.103 Uiso 1 1 calc R U . . .
H37C H 0.6005 0.6436 0.5465 0.103 Uiso 1 1 calc R U . . .
C38 C 0.6512(4) 0.7660(4) 0.4181(10) 0.090(3) Uani 1 1 d . U . . .
H38A H 0.6627 0.7812 0.3310 0.135 Uiso 1 1 calc R U . . .
H38B H 0.6726 0.7240 0.4315 0.135 Uiso 1 1 calc R U . . .
H38C H 0.6702 0.7958 0.4823 0.135 Uiso 1 1 calc R U . . .
C39 C 0.5346(4) 0.8569(3) 0.2962(8) 0.0581(17) Uani 1 1 d . U . . .
C40 C 0.5816(4) 0.9434(3) 0.2244(8) 0.0673(19) Uani 1 1 d . U . . .
C41 C 0.5281(5) 0.9241(4) 0.1380(9) 0.074(2) Uani 1 1 d . U . . .
C42 C 0.5111(6) 0.9572(5) 0.0281(11) 0.107(3) Uani 1 1 d . U . . .
H42 H 0.4735 0.9444 -0.0275 0.128 Uiso 1 1 calc R U . . .
C43 C 0.5534(6) 1.0121(5) 0.0024(12) 0.116(3) Uani 1 1 d . U . . .
H43 H 0.5462 1.0350 -0.0756 0.139 Uiso 1 1 calc R U . . .
C44 C 0.6054(6) 1.0327(5) 0.0905(11) 0.105(3) Uani 1 1 d . U . . .
H44 H 0.6310 1.0706 0.0721 0.125 Uiso 1 1 calc R U . . .
C45 C 0.6210(5) 1.0002(4) 0.2024(10) 0.090(2) Uani 1 1 d . U . . .
H45 H 0.6560 1.0148 0.2617 0.109 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
Ag1 C1 2.075(6) . ?
Ag1 Cl1 2.3035(18) . ?
N1 C1 1.338(7) . ?
N1 C2 1.405(8) . ?
N1 C4 1.447(7) . ?
N2 C1 1.359(7) . ?
N2 C39 1.387(9) . ?
N2 C3 1.411(9) . ?
N3 C39 1.284(9) . ?
N3 C41 1.399(9) . ?
O1 C39 1.301(8) . ?
O1 C40 1.383(9) . ?
O2 C23 1.315(12) . ?
O2 C7 1.405(9) . ?
C2 C3 1.341(9) . ?
C2 C37 1.504(9) . ?
C3 C38 1.491(9) . ?
C4 C5 1.385(9) . ?
C4 C9 1.395(9) . ?
C5 C6 1.392(9) . ?
C5 C10 1.524(9) . ?
C6 C7 1.381(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.392(10) . ?
C8 C9 1.381(9) . ?
C8 H8 0.9300 . ?
C9 C24 1.538(9) . ?
C10 C17 1.517(10) . ?
C10 C11 1.532(9) . ?
C10 H10 0.9800 . ?
C11 C16 1.325(10) . ?
C11 C12 1.374(10) . ?
C12 C13 1.403(12) . ?
C12 H12 0.9300 . ?
C13 C14 1.333(13) . ?
C13 H13 0.9300 . ?
C14 C15 1.338(14) . ?
C14 H14 0.9300 . ?
C15 C16 1.397(12) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.377(11) . ?
C17 C22 1.381(11) . ?
C18 C19 1.366(11) . ?
C18 H18 0.9300 . ?
C19 C20 1.326(13) . ?
C19 H19 0.9300 . ?
C20 C21 1.355(14) . ?
C20 H20 0.9300 . ?
C21 C22 1.365(12) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23A 0.9300 . ?
C23 H23B 0.9300 . ?
C24 C31 1.510(10) . ?
C24 C25 1.510(12) . ?
C24 H24 0.9800 . ?
C25 C26 1.384(13) . ?
C25 C30 1.385(10) . ?
C26 C27 1.378(13) . ?
C26 H26 0.9300 . ?
C27 C28 1.373(12) . ?
C27 H27 0.9300 . ?
C28 C29 1.344(15) . ?
C28 H28 0.9300 . ?
C29 C30 1.384(15) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.392(12) . ?
C31 C32 1.395(11) . ?
C32 C33 1.378(13) . ?
C32 H32 0.9300 . ?
C33 C34 1.362(17) . ?
C33 H33 0.9300 . ?
C34 C35 1.344(19) . ?
C34 H34 0.9300 . ?
C35 C36 1.409(15) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C40 C41 1.373(11) . ?
C40 C45 1.394(10) . ?
C41 C42 1.343(12) . ?
C42 C43 1.395(12) . ?
C42 H42 0.9300 . ?
C43 C44 1.375(14) . ?
C43 H43 0.9300 . ?
C44 C45 1.346(13) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ag1 Cl1 173.09(18) . . ?
C1 N1 C2 111.8(5) . . ?
C1 N1 C4 122.1(5) . . ?
C2 N1 C4 126.0(5) . . ?
C1 N2 C39 121.8(6) . . ?
C1 N2 C3 111.7(6) . . ?
C39 N2 C3 126.5(6) . . ?
C39 N3 C41 104.3(6) . . ?
C39 O1 C40 103.5(6) . . ?
C23 O2 C7 118.9(8) . . ?
N1 C1 N2 104.1(5) . . ?
N1 C1 Ag1 126.1(4) . . ?
N2 C1 Ag1 129.3(4) . . ?
C3 C2 N1 106.9(6) . . ?
C3 C2 C37 130.2(6) . . ?
N1 C2 C37 123.0(6) . . ?
C2 C3 N2 105.5(6) . . ?
C2 C3 C38 129.1(7) . . ?
N2 C3 C38 125.4(6) . . ?
C5 C4 C9 123.0(6) . . ?
C5 C4 N1 117.9(6) . . ?
C9 C4 N1 119.1(5) . . ?
C4 C5 C6 117.7(6) . . ?
C4 C5 C10 122.1(6) . . ?
C6 C5 C10 120.1(6) . . ?
C7 C6 C5 120.6(6) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 120.2(6) . . ?
C6 C7 O2 126.1(7) . . ?
C8 C7 O2 113.6(7) . . ?
C9 C8 C7 120.7(6) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C4 117.6(6) . . ?
C8 C9 C24 121.6(6) . . ?
C4 C9 C24 120.7(6) . . ?
C17 C10 C5 111.8(5) . . ?
C17 C10 C11 114.2(6) . . ?
C5 C10 C11 113.3(5) . . ?
C17 C10 H10 105.5 . . ?
C5 C10 H10 105.5 . . ?
C11 C10 H10 105.5 . . ?
C16 C11 C12 116.9(8) . . ?
C16 C11 C10 123.6(7) . . ?
C12 C11 C10 119.5(7) . . ?
C11 C12 C13 120.3(9) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 120.9(10) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 119.0(10) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C14 C15 C16 119.8(11) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C11 C16 C15 122.8(9) . . ?
C11 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
C18 C17 C22 116.5(8) . . ?
C18 C17 C10 124.5(7) . . ?
C22 C17 C10 118.9(7) . . ?
C19 C18 C17 121.8(9) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C20 C19 C18 120.4(10) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 119.7(10) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C22 121.0(10) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C21 C22 C17 120.5(9) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
O2 C23 H23A 120.0 . . ?
O2 C23 H23B 120.0 . . ?
H23A C23 H23B 120.0 . . ?
C31 C24 C25 113.6(7) . . ?
C31 C24 C9 111.4(6) . . ?
C25 C24 C9 114.0(6) . . ?
C31 C24 H24 105.6 . . ?
C25 C24 H24 105.6 . . ?
C9 C24 H24 105.6 . . ?
C26 C25 C30 115.9(12) . . ?
C26 C25 C24 119.5(9) . . ?
C30 C25 C24 124.4(11) . . ?
C27 C26 C25 122.6(10) . . ?
C27 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
C28 C27 C26 119.3(13) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C29 C28 C27 119.8(13) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 120.7(12) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C29 C30 C25 121.6(13) . . ?
C29 C30 H30 119.2 . . ?
C25 C30 H30 119.2 . . ?
C36 C31 C32 118.5(9) . . ?
C36 C31 C24 119.3(8) . . ?
C32 C31 C24 122.1(8) . . ?
C33 C32 C31 122.3(11) . . ?
C33 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
C34 C33 C32 116.8(13) . . ?
C34 C33 H33 121.6 . . ?
C32 C33 H33 121.6 . . ?
C35 C34 C33 124.1(12) . . ?
C35 C34 H34 118.0 . . ?
C33 C34 H34 118.0 . . ?
C34 C35 C36 119.1(12) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C31 C36 C35 119.0(11) . . ?
C31 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
C2 C37 H37A 109.5 . . ?
C2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C3 C38 H38A 109.5 . . ?
C3 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C3 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N3 C39 O1 117.3(6) . . ?
N3 C39 N2 120.1(7) . . ?
O1 C39 N2 122.6(8) . . ?
C41 C40 O1 108.4(6) . . ?
C41 C40 C45 120.8(8) . . ?
O1 C40 C45 130.8(8) . . ?
C42 C41 C40 123.2(8) . . ?
C42 C41 N3 130.3(9) . . ?
C40 C41 N3 106.5(7) . . ?
C41 C42 C43 115.9(10) . . ?
C41 C42 H42 122.0 . . ?
C43 C42 H42 122.0 . . ?
C44 C43 C42 121.1(10) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C45 C44 C43 122.6(9) . . ?
C45 C44 H44 118.7 . . ?
C43 C44 H44 118.7 . . ?
C44 C45 C40 116.3(10) . . ?
C44 C45 H45 121.9 . . ?
C40 C45 H45 121.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 N2 -0.8(7) . . . . ?
C4 N1 C1 N2 -177.2(6) . . . . ?
C2 N1 C1 Ag1 -173.8(4) . . . . ?
C4 N1 C1 Ag1 9.8(8) . . . . ?
C39 N2 C1 N1 -178.7(7) . . . . ?
C3 N2 C1 N1 0.4(8) . . . . ?
C39 N2 C1 Ag1 -6.1(11) . . . . ?
C3 N2 C1 Ag1 173.0(5) . . . . ?
C1 N1 C2 C3 0.9(8) . . . . ?
C4 N1 C2 C3 177.2(6) . . . . ?
C1 N1 C2 C37 -179.1(6) . . . . ?
C4 N1 C2 C37 -2.8(10) . . . . ?
N1 C2 C3 N2 -0.6(8) . . . . ?
C37 C2 C3 N2 179.4(7) . . . . ?
N1 C2 C3 C38 -179.0(8) . . . . ?
C37 C2 C3 C38 1.0(14) . . . . ?
C1 N2 C3 C2 0.2(8) . . . . ?
C39 N2 C3 C2 179.2(7) . . . . ?
C1 N2 C3 C38 178.7(7) . . . . ?
C39 N2 C3 C38 -2.3(13) . . . . ?
C1 N1 C4 C5 91.5(7) . . . . ?
C2 N1 C4 C5 -84.4(8) . . . . ?
C1 N1 C4 C9 -86.4(7) . . . . ?
C2 N1 C4 C9 97.7(7) . . . . ?
C9 C4 C5 C6 -2.5(10) . . . . ?
N1 C4 C5 C6 179.6(6) . . . . ?
C9 C4 C5 C10 175.8(6) . . . . ?
N1 C4 C5 C10 -2.0(9) . . . . ?
C4 C5 C6 C7 0.3(10) . . . . ?
C10 C5 C6 C7 -178.1(6) . . . . ?
C5 C6 C7 C8 2.1(11) . . . . ?
C5 C6 C7 O2 178.2(7) . . . . ?
C23 O2 C7 C6 9.3(13) . . . . ?
C23 O2 C7 C8 -174.4(9) . . . . ?
C6 C7 C8 C9 -2.3(11) . . . . ?
O2 C7 C8 C9 -178.8(6) . . . . ?
C7 C8 C9 C4 0.1(10) . . . . ?
C7 C8 C9 C24 177.7(6) . . . . ?
C5 C4 C9 C8 2.4(10) . . . . ?
N1 C4 C9 C8 -179.8(5) . . . . ?
C5 C4 C9 C24 -175.3(6) . . . . ?
N1 C4 C9 C24 2.5(9) . . . . ?
C4 C5 C10 C17 -131.7(6) . . . . ?
C6 C5 C10 C17 46.6(9) . . . . ?
C4 C5 C10 C11 97.5(7) . . . . ?
C6 C5 C10 C11 -84.2(7) . . . . ?
C17 C10 C11 C16 -81.2(10) . . . . ?
C5 C10 C11 C16 48.4(10) . . . . ?
C17 C10 C11 C12 96.1(8) . . . . ?
C5 C10 C11 C12 -134.3(8) . . . . ?
C16 C11 C12 C13 1.0(13) . . . . ?
C10 C11 C12 C13 -176.4(8) . . . . ?
C11 C12 C13 C14 3.1(16) . . . . ?
C12 C13 C14 C15 -6.5(18) . . . . ?
C13 C14 C15 C16 5.8(19) . . . . ?
C12 C11 C16 C15 -1.7(15) . . . . ?
C10 C11 C16 C15 175.7(9) . . . . ?
C14 C15 C16 C11 -1.7(19) . . . . ?
C5 C10 C17 C18 -120.3(8) . . . . ?
C11 C10 C17 C18 10.1(10) . . . . ?
C5 C10 C17 C22 60.8(9) . . . . ?
C11 C10 C17 C22 -168.8(7) . . . . ?
C22 C17 C18 C19 -1.1(13) . . . . ?
C10 C17 C18 C19 180.0(8) . . . . ?
C17 C18 C19 C20 1.7(15) . . . . ?
C18 C19 C20 C21 -1.2(16) . . . . ?
C19 C20 C21 C22 0.0(17) . . . . ?
C20 C21 C22 C17 0.7(16) . . . . ?
C18 C17 C22 C21 -0.1(13) . . . . ?
C10 C17 C22 C21 178.9(9) . . . . ?
C8 C9 C24 C31 101.6(8) . . . . ?
C4 C9 C24 C31 -80.8(8) . . . . ?
C8 C9 C24 C25 -28.6(10) . . . . ?
C4 C9 C24 C25 149.0(7) . . . . ?
C31 C24 C25 C26 167.8(8) . . . . ?
C9 C24 C25 C26 -63.0(10) . . . . ?
C31 C24 C25 C30 -7.1(15) . . . . ?
C9 C24 C25 C30 122.0(12) . . . . ?
C30 C25 C26 C27 1.6(17) . . . . ?
C24 C25 C26 C27 -173.7(9) . . . . ?
C25 C26 C27 C28 -2.5(18) . . . . ?
C26 C27 C28 C29 3(2) . . . . ?
C27 C28 C29 C30 -2(2) . . . . ?
C28 C29 C30 C25 1(2) . . . . ?
C26 C25 C30 C29 -0.9(19) . . . . ?
C24 C25 C30 C29 174.2(9) . . . . ?
C25 C24 C31 C36 -101.4(9) . . . . ?
C9 C24 C31 C36 128.2(8) . . . . ?
C25 C24 C31 C32 75.7(10) . . . . ?
C9 C24 C31 C32 -54.7(10) . . . . ?
C36 C31 C32 C33 -0.3(14) . . . . ?
C24 C31 C32 C33 -177.4(10) . . . . ?
C31 C32 C33 C34 -3.9(18) . . . . ?
C32 C33 C34 C35 5(2) . . . . ?
C33 C34 C35 C36 -2(2) . . . . ?
C32 C31 C36 C35 3.8(14) . . . . ?
C24 C31 C36 C35 -179.0(10) . . . . ?
C34 C35 C36 C31 -3(2) . . . . ?
C41 N3 C39 O1 -0.3(9) . . . . ?
C41 N3 C39 N2 -179.8(7) . . . . ?
C40 O1 C39 N3 1.0(9) . . . . ?
C40 O1 C39 N2 -179.5(7) . . . . ?
C1 N2 C39 N3 -44.7(11) . . . . ?
C3 N2 C39 N3 136.3(8) . . . . ?
C1 N2 C39 O1 135.8(7) . . . . ?
C3 N2 C39 O1 -43.2(12) . . . . ?
C39 O1 C40 C41 -1.2(9) . . . . ?
C39 O1 C40 C45 178.3(9) . . . . ?
O1 C40 C41 C42 -179.5(9) . . . . ?
C45 C40 C41 C42 0.9(15) . . . . ?
O1 C40 C41 N3 1.1(9) . . . . ?
C45 C40 C41 N3 -178.5(7) . . . . ?
C39 N3 C41 C42 -179.9(11) . . . . ?
C39 N3 C41 C40 -0.6(9) . . . . ?
C40 C41 C42 C43 2.6(16) . . . . ?
N3 C41 C42 C43 -178.2(10) . . . . ?
C41 C42 C43 C44 -4.5(17) . . . . ?
C42 C43 C44 C45 3.0(19) . . . . ?
C43 C44 C45 C40 0.6(16) . . . . ?
C41 C40 C45 C44 -2.6(13) . . . . ?
O1 C40 C45 C44 177.9(9) . . . . ?

_refine_diff_density_max         0.326
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_B124_a
_database_code_depnum_ccdc_archive 'CCDC 2180041'
loop_
_audit_author_name
_audit_author_address
'Blazej Dziuk'
;Wroclaw University of Science and Technology
Poland
;
_audit_update_record             
;
2022-06-18 deposited with the CCDC.	2023-08-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H36 Cl2 N3 O2 Pd'
_chemical_formula_weight         828.07

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'
Pd Pd -0.9988 1.0072 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

_cell_length_a                   12.7547(14)
_cell_length_b                   14.6796(14)
_cell_length_c                   13.0011(14)
_cell_angle_alpha                90
_cell_angle_beta                 111.209(13)
_cell_angle_gamma                90
_cell_volume                     2269.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4024
_cell_measurement_theta_min      1.6870
_cell_measurement_theta_max      24.2670

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_F_000             846
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.562
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.47469
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
SCALE3 ABSPACK (Rigaku Oxford Diffraction, 2015).
;
_exptl_absorpt_special_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KM4 with Eos CCD'
_diffrn_measurement_method       ω--scan
_diffrn_detector_area_resol_mean 8.2765
_diffrn_reflns_number            14329
_diffrn_reflns_av_unetI/netI     0.2041
_diffrn_reflns_av_R_equivalents  0.1094
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.680
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measured_fraction_theta_full 0.944
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_Laue_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_point_group_measured_fraction_full 0.944
_reflns_number_total             4353
_reflns_number_gt                1850
_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       'CrysAlisCCD (Oxford Diffraction Ltd., 2008)'
_computing_cell_refinement       'CrysAlisCCD (Oxford Diffraction Ltd., 2008)'
_computing_data_reduction        'CrysAlisCCD (Oxford Diffraction Ltd., 2008)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1154P)²] 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_number_reflns         4353
_refine_ls_number_parameters     279
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.2005
_refine_ls_R_factor_gt           0.0903
_refine_ls_wR_factor_ref         0.2334
_refine_ls_wR_factor_gt          0.2009
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001


# start Validation Reply Form
_vrf_PLAT601_B124_a              
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        485 Ang**3
RESPONSE: During the structure analysis, it was observed that the unit cell contains
large accessible voids in the crystal structure, even after assigning electron density peaks to
solvent molecules. This affects the diffraction pattern, mostly at low scattering angles; this
was corrected with the SQUEEZE program.
;
_vrf_PLAT029_B124_a              
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.944 Why?  
RESPONSE: Again, due to the large voids with highly volatile solvent molecules, the crystals were unstable and
thus their diffraction data are too bad to settle the alerts satisfactorily. However, these alerts do not affect the
main results in this manuscript.

;
# end Validation Reply Form

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
Pd1 Pd 0.72144(6) 0.2500 0.68830(6) 0.0503(4) Uani 1 2 d S T P . .
Cl1 Cl 0.8645(2) 0.2500 0.6238(2) 0.0703(9) Uani 1 2 d S T P . .
Cl2 Cl 0.8462(3) 0.2500 0.8689(3) 0.1032(13) Uani 1 2 d S T P . .
O1 O 0.8778(7) 0.2500 0.2137(8) 0.103(3) Uani 1 2 d S T P . .
O2 O 0.3968(5) 0.2500 0.6751(6) 0.0545(18) Uani 1 2 d S T P . .
N1 N 0.5777(7) 0.2500 0.4341(7) 0.044(2) Uani 1 2 d S T P . .
N2 N 0.4921(8) 0.2500 0.5480(8) 0.051(2) Uani 1 2 d S T P . .
N3 N 0.5843(7) 0.2500 0.7373(8) 0.048(2) Uani 1 2 d S T P . .
C1 C 0.5969(8) 0.2500 0.5425(8) 0.042(3) Uani 1 2 d S T P . .
C2 C 0.4576(9) 0.2500 0.3689(9) 0.052(3) Uani 1 2 d S T P . .
C3 C 0.4034(9) 0.2500 0.4430(10) 0.052(3) Uani 1 2 d S T P . .
C4 C 0.6583(8) 0.2500 0.3794(8) 0.042(3) Uani 1 2 d S T P . .
C5 C 0.6980(5) 0.3336(5) 0.3567(5) 0.0451(18) Uani 1 1 d . . . . .
C6 C 0.7704(5) 0.3331(5) 0.3003(5) 0.056(2) Uani 1 1 d . . . . .
H6 H 0.7959 0.3881 0.2826 0.067 Uiso 1 1 calc R U . . .
C7 C 0.8071(9) 0.2500 0.2683(9) 0.061(3) Uani 1 2 d S T P . .
C8 C 0.6577(6) 0.4247(5) 0.3877(6) 0.061(2) Uani 1 1 d . . . . .
H8 H 0.6384 0.4119 0.4527 0.073 Uiso 1 1 calc R U . . .
C9 C 0.7531(7) 0.4956(5) 0.4255(7) 0.057(2) Uani 1 1 d D . . . .
C10 C 0.8290(8) 0.4956(6) 0.5313(8) 0.075(2) Uani 1 1 d D . . . .
H10 H 0.8213 0.4533 0.5813 0.090 Uiso 1 1 calc R U . . .
C11 C 0.9160(8) 0.5565(7) 0.5652(9) 0.103(3) Uani 1 1 d D . . . .
H11 H 0.9651 0.5556 0.6384 0.123 Uiso 1 1 calc R U . . .
C12 C 0.9328(8) 0.6191(6) 0.4937(10) 0.091(3) Uani 1 1 d D . . . .
H12 H 0.9936 0.6589 0.5166 0.110 Uiso 1 1 calc R U . . .
C13 C 0.8577(8) 0.6204(6) 0.3894(10) 0.095(3) Uani 1 1 d D . . . .
H13 H 0.8655 0.6629 0.3396 0.115 Uiso 1 1 calc R U . . .
C14 C 0.7688(7) 0.5589(6) 0.3554(8) 0.085(3) Uani 1 1 d D . . . .
H14 H 0.7185 0.5610 0.2828 0.102 Uiso 1 1 calc R U . . .
C15 C 0.5486(6) 0.4589(5) 0.2988(8) 0.054(2) Uani 1 1 d . . . . .
C16 C 0.5307(7) 0.4589(5) 0.1926(9) 0.068(2) Uani 1 1 d . . . . .
H16 H 0.5870 0.4374 0.1692 0.081 Uiso 1 1 calc R U . . .
C17 C 0.4309(9) 0.4897(6) 0.1141(8) 0.092(3) Uani 1 1 d . . . . .
H17 H 0.4223 0.4906 0.0400 0.110 Uiso 1 1 calc R U . . .
C18 C 0.3451(8) 0.5188(6) 0.1456(10) 0.094(3) Uani 1 1 d . . . . .
H18 H 0.2771 0.5378 0.0933 0.113 Uiso 1 1 calc R U . . .
C19 C 0.3611(8) 0.5194(6) 0.2561(12) 0.099(3) Uani 1 1 d . . . . .
H19 H 0.3040 0.5401 0.2787 0.118 Uiso 1 1 calc R U . . .
C20 C 0.4624(8) 0.4893(6) 0.3347(7) 0.082(3) Uani 1 1 d . . . . .
H20 H 0.4728 0.4893 0.4093 0.098 Uiso 1 1 calc R U . . .
C21 C 0.4065(8) 0.2500 0.2457(7) 0.057(3) Uani 1 2 d S T P . .
H21A H 0.4562 0.2197 0.2162 0.086 Uiso 0.5 1 calc R U P . .
H21B H 0.3949 0.3117 0.2194 0.086 Uiso 0.5 1 calc R U P . .
H21C H 0.3357 0.2186 0.2225 0.086 Uiso 0.5 1 calc R U P . .
C22 C 0.2849(8) 0.2500 0.4257(8) 0.067(3) Uani 1 2 d S T P . .
H22A H 0.2429 0.2276 0.3530 0.100 Uiso 0.5 1 calc R U P . .
H22B H 0.2612 0.3110 0.4329 0.100 Uiso 0.5 1 calc R U P . .
H22C H 0.2718 0.2115 0.4795 0.100 Uiso 0.5 1 calc R U P . .
C23 C 0.4933(10) 0.2500 0.6558(10) 0.047(3) Uani 1 2 d S T P . .
C24 C 0.5525(9) 0.2500 0.8316(9) 0.049(3) Uani 1 2 d S T P . .
C25 C 0.4357(10) 0.2500 0.7891(9) 0.053(3) Uani 1 2 d S T P . .
C26 C 0.3769(10) 0.2500 0.8546(11) 0.080(4) Uani 1 2 d S T P . .
H26 H 0.2988 0.2500 0.8252 0.096 Uiso 1 2 calc R U P . .
C27 C 0.4321(12) 0.2500 0.9639(12) 0.087(4) Uani 1 2 d S T P . .
H27 H 0.3905 0.2500 1.0097 0.105 Uiso 1 2 calc R U P . .
C28 C 0.5481(12) 0.2500 1.0118(10) 0.079(4) Uani 1 2 d S T P . .
H28 H 0.5834 0.2500 1.0882 0.095 Uiso 1 2 calc R U P . .
C29 C 0.6121(11) 0.2500 0.9437(10) 0.073(4) Uani 1 2 d S T P . .
H29 H 0.6903 0.2500 0.9726 0.088 Uiso 1 2 calc R U P . .
C30 C 0.9158(14) 0.3063(12) 0.1729(16) 0.097(6) Uani 0.5 1 d . . P . .
H30A H 0.9832 0.3384 0.2183 0.116 Uiso 0.5 1 calc R U P . .
H30B H 0.8663 0.3384 0.1084 0.116 Uiso 0.5 1 calc R U 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
Pd1 C1 1.985(10) . ?
Pd1 N3 2.067(8) . ?
Pd1 Cl1 2.267(3) . ?
Pd1 Cl2 2.311(3) . ?
O1 C30 1.177(15) . ?
O1 C30 1.177(15) 4_565 ?
O1 C7 1.335(13) . ?
O2 C23 1.343(11) . ?
O2 C25 1.382(11) . ?
N1 C1 1.339(11) . ?
N1 C2 1.458(12) . ?
N1 C4 1.446(11) . ?
N2 C1 1.364(11) . ?
N2 C23 1.396(12) . ?
N2 C3 1.423(12) . ?
N3 C23 1.257(11) . ?
N3 C24 1.424(12) . ?
C2 C3 1.375(13) . ?
C2 C21 1.495(12) . ?
C3 C22 1.445(12) . ?
C4 C5 1.399(8) . ?
C4 C5 1.399(8) 4_565 ?
C5 C6 1.371(8) . ?
C5 C8 1.539(9) . ?
C6 C7 1.421(9) . ?
C6 H6 0.9300 . ?
C7 C6 1.421(9) 4_565 ?
C8 C15 1.537(10) . ?
C8 C9 1.540(9) . ?
C8 H8 0.9800 . ?
C9 C10 1.366(7) . ?
C9 C14 1.366(7) . ?
C10 C11 1.368(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.378(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.349(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.390(8) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.315(10) . ?
C15 C20 1.413(10) . ?
C16 C17 1.388(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.368(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.375(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.397(11) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C24 C29 1.379(14) . ?
C24 C25 1.389(14) . ?
C25 C26 1.322(13) . ?
C26 C27 1.338(14) . ?
C26 H26 0.9300 . ?
C27 C28 1.382(15) . ?
C27 H27 0.9300 . ?
C28 C29 1.405(14) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C30 1.65(4) 4_565 ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?

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
C1 Pd1 N3 79.6(4) . . ?
C1 Pd1 Cl1 96.9(3) . . ?
N3 Pd1 Cl1 176.5(3) . . ?
C1 Pd1 Cl2 171.7(3) . . ?
N3 Pd1 Cl2 92.0(3) . . ?
Cl1 Pd1 Cl2 91.43(11) . . ?
C30 O1 C30 89.2(19) . 4_565 ?
C30 O1 C7 135.0(9) . . ?
C30 O1 C7 135.0(9) 4_565 . ?
C23 O2 C25 101.7(8) . . ?
C1 N1 C2 111.4(8) . . ?
C1 N1 C4 128.7(8) . . ?
C2 N1 C4 119.8(8) . . ?
C1 N2 C23 113.5(10) . . ?
C1 N2 C3 113.8(8) . . ?
C23 N2 C3 132.7(9) . . ?
C23 N3 C24 105.2(8) . . ?
C23 N3 Pd1 111.5(7) . . ?
C24 N3 Pd1 143.3(8) . . ?
N1 C1 N2 104.2(8) . . ?
N1 C1 Pd1 141.5(8) . . ?
N2 C1 Pd1 114.2(8) . . ?
C3 C2 N1 106.3(9) . . ?
C3 C2 C21 128.0(10) . . ?
N1 C2 C21 125.6(9) . . ?
C2 C3 N2 104.2(9) . . ?
C2 C3 C22 130.8(10) . . ?
N2 C3 C22 125.0(10) . . ?
C5 C4 C5 122.5(9) . 4_565 ?
C5 C4 N1 118.7(4) . . ?
C5 C4 N1 118.7(4) 4_565 . ?
C6 C5 C4 118.3(7) . . ?
C6 C5 C8 119.9(6) . . ?
C4 C5 C8 121.7(6) . . ?
C5 C6 C7 121.2(7) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
O1 C7 C6 120.9(5) . 4_565 ?
O1 C7 C6 120.9(5) . . ?
C6 C7 C6 118.2(10) 4_565 . ?
C15 C8 C5 112.6(6) . . ?
C15 C8 C9 114.5(6) . . ?
C5 C8 C9 111.8(6) . . ?
C15 C8 H8 105.7 . . ?
C5 C8 H8 105.7 . . ?
C9 C8 H8 105.7 . . ?
C10 C9 C14 116.7(7) . . ?
C10 C9 C8 120.7(8) . . ?
C14 C9 C8 122.5(8) . . ?
C9 C10 C11 121.4(8) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C12 121.6(10) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C13 C12 C11 117.4(9) . . ?
C13 C12 H12 121.3 . . ?
C11 C12 H12 121.3 . . ?
C12 C13 C14 120.8(9) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C9 C14 C13 122.0(8) . . ?
C9 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
C16 C15 C20 119.1(7) . . ?
C16 C15 C8 123.8(7) . . ?
C20 C15 C8 117.1(8) . . ?
C15 C16 C17 122.4(8) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C18 C17 C16 120.1(9) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 118.8(9) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C20 C19 C18 120.7(9) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C15 118.8(8) . . ?
C19 C20 H20 120.6 . . ?
C15 C20 H20 120.6 . . ?
C2 C21 H21A 109.5 . . ?
C2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C3 C22 H22A 109.5 . . ?
C3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 O2 118.2(10) . . ?
N3 C23 N2 121.2(10) . . ?
O2 C23 N2 120.7(10) . . ?
C29 C24 C25 121.5(10) . . ?
C29 C24 N3 133.7(11) . . ?
C25 C24 N3 104.9(9) . . ?
C26 C25 O2 128.5(11) . . ?
C26 C25 C24 121.4(10) . . ?
O2 C25 C24 110.1(9) . . ?
C25 C26 C27 118.8(11) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
C26 C27 C28 123.0(12) . . ?
C26 C27 H27 118.5 . . ?
C28 C27 H27 118.5 . . ?
C27 C28 C29 119.2(11) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C24 C29 C28 116.3(11) . . ?
C24 C29 H29 121.9 . . ?
C28 C29 H29 121.9 . . ?
O1 C30 C30 45.4(9) . 4_565 ?
O1 C30 H30A 119.0 . . ?
C30 C30 H30A 119.0 4_565 . ?
O1 C30 H30B 119.0 . . ?
C30 C30 H30B 119.0 4_565 . ?
H30A C30 H30B 116.5 . . ?

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
C2 N1 C1 N2 0.000(3) . . . . ?
C4 N1 C1 N2 180.000(3) . . . . ?
C2 N1 C1 Pd1 180.000(2) . . . . ?
C4 N1 C1 Pd1 0.000(3) . . . . ?
C23 N2 C1 N1 180.000(3) . . . . ?
C3 N2 C1 N1 0.000(3) . . . . ?
C23 N2 C1 Pd1 0.000(3) . . . . ?
C3 N2 C1 Pd1 180.000(1) . . . . ?
C1 N1 C2 C3 0.000(3) . . . . ?
C4 N1 C2 C3 180.000(2) . . . . ?
C1 N1 C2 C21 180.000(2) . . . . ?
C4 N1 C2 C21 0.000(2) . . . . ?
N1 C2 C3 N2 0.000(2) . . . . ?
C21 C2 C3 N2 180.000(3) . . . . ?
N1 C2 C3 C22 180.000(2) . . . . ?
C21 C2 C3 C22 0.000(3) . . . . ?
C1 N2 C3 C2 0.000(2) . . . . ?
C23 N2 C3 C2 180.000(3) . . . . ?
C1 N2 C3 C22 180.000(3) . . . . ?
C23 N2 C3 C22 0.000(4) . . . . ?
C1 N1 C4 C5 -88.3(7) . . . . ?
C2 N1 C4 C5 91.7(7) . . . . ?
C1 N1 C4 C5 88.3(7) . . . 4_565 ?
C2 N1 C4 C5 -91.7(7) . . . 4_565 ?
C5 C4 C5 C6 6.5(13) 4_565 . . . ?
N1 C4 C5 C6 -177.1(7) . . . . ?
C5 C4 C5 C8 -176.8(6) 4_565 . . . ?
N1 C4 C5 C8 -0.4(11) . . . . ?
C4 C5 C6 C7 -1.8(11) . . . . ?
C8 C5 C6 C7 -178.6(7) . . . . ?
C30 O1 C7 C6 174.9(16) . . . 4_565 ?
C30 O1 C7 C6 8(2) 4_565 . . 4_565 ?
C30 O1 C7 C6 -8(2) . . . . ?
C30 O1 C7 C6 -174.9(16) 4_565 . . . ?
C5 C6 C7 O1 -179.8(8) . . . . ?
C5 C6 C7 C6 -2.5(13) . . . 4_565 ?
C6 C5 C8 C15 90.7(7) . . . . ?
C4 C5 C8 C15 -86.0(8) . . . . ?
C6 C5 C8 C9 -39.9(9) . . . . ?
C4 C5 C8 C9 143.5(7) . . . . ?
C15 C8 C9 C10 148.2(7) . . . . ?
C5 C8 C9 C10 -82.3(8) . . . . ?
C15 C8 C9 C14 -34.1(10) . . . . ?
C5 C8 C9 C14 95.4(8) . . . . ?
C14 C9 C10 C11 0.3(11) . . . . ?
C8 C9 C10 C11 178.1(7) . . . . ?
C9 C10 C11 C12 -1.6(13) . . . . ?
C10 C11 C12 C13 2.2(13) . . . . ?
C11 C12 C13 C14 -1.7(14) . . . . ?
C10 C9 C14 C13 0.2(12) . . . . ?
C8 C9 C14 C13 -177.5(7) . . . . ?
C12 C13 C14 C9 0.5(14) . . . . ?
C5 C8 C15 C16 -45.1(9) . . . . ?
C9 C8 C15 C16 84.0(9) . . . . ?
C5 C8 C15 C20 132.9(7) . . . . ?
C9 C8 C15 C20 -97.9(7) . . . . ?
C20 C15 C16 C17 1.6(12) . . . . ?
C8 C15 C16 C17 179.6(7) . . . . ?
C15 C16 C17 C18 -2.2(13) . . . . ?
C16 C17 C18 C19 2.0(14) . . . . ?
C17 C18 C19 C20 -1.2(15) . . . . ?
C18 C19 C20 C15 0.6(13) . . . . ?
C16 C15 C20 C19 -0.8(12) . . . . ?
C8 C15 C20 C19 -178.9(7) . . . . ?
C24 N3 C23 O2 0.000(3) . . . . ?
Pd1 N3 C23 O2 180.000(2) . . . . ?
C24 N3 C23 N2 180.000(3) . . . . ?
Pd1 N3 C23 N2 0.000(4) . . . . ?
C25 O2 C23 N3 0.000(3) . . . . ?
C25 O2 C23 N2 180.000(3) . . . . ?
C1 N2 C23 N3 0.000(4) . . . . ?
C3 N2 C23 N3 180.000(4) . . . . ?
C1 N2 C23 O2 180.000(3) . . . . ?
C3 N2 C23 O2 0.000(5) . . . . ?
C23 N3 C24 C29 180.000(6) . . . . ?
Pd1 N3 C24 C29 0.000(8) . . . . ?
C23 N3 C24 C25 0.000(4) . . . . ?
Pd1 N3 C24 C25 180.000(6) . . . . ?
C23 O2 C25 C26 180.000(5) . . . . ?
C23 O2 C25 C24 0.000(4) . . . . ?
C29 C24 C25 C26 0.000(7) . . . . ?
N3 C24 C25 C26 180.000(5) . . . . ?
C29 C24 C25 O2 180.000(4) . . . . ?
N3 C24 C25 O2 0.000(4) . . . . ?
O2 C25 C26 C27 180.000(7) . . . . ?
C24 C25 C26 C27 0.000(7) . . . . ?
C25 C26 C27 C28 0.000(7) . . . . ?
C26 C27 C28 C29 0.000(8) . . . . ?
C25 C24 C29 C28 0.000(7) . . . . ?
N3 C24 C29 C28 180.000(7) . . . . ?
C27 C28 C29 C24 0.000(7) . . . . ?
C7 O1 C30 C30 -171(3) . . . 4_565 ?

_refine_diff_density_max         0.655
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.110

####################################################################### 
# 
# 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_B126_a
_database_code_depnum_ccdc_archive 'CCDC 2180040'
loop_
_audit_author_name
_audit_author_address
'Blazej Dziuk'
;Wroclaw University of Science and Technology
Poland
;
_audit_update_record             
;
2022-06-18 deposited with the CCDC.	2023-08-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H37 Cl2 N3 O Pd'
_chemical_formula_weight         813.07

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'
Pd Pd -0.9988 1.0072 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

_cell_length_a                   12.6631(5)
_cell_length_b                   14.5864(5)
_cell_length_c                   12.9729(5)
_cell_angle_alpha                90
_cell_angle_beta                 111.182(4)
_cell_angle_gamma                90
_cell_volume                     2234.32(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3853
_cell_measurement_theta_min      1.9340
_cell_measurement_theta_max      26.9410

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_F_000             832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_absorpt_coefficient_mu    0.568
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88445
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
SCALE3 ABSPACK (Rigaku Oxford Diffraction, 2015).
;
_exptl_absorpt_special_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KM4 with Eos CCD'
_diffrn_measurement_method       ω--scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9593
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.725
_diffrn_reflns_theta_max         27.414
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4920
_reflns_number_gt                4092
_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       'CrysAlisCCD (Oxford Diffraction Ltd., 2008)'
_computing_cell_refinement       'CrysAlisCCD (Oxford Diffraction Ltd., 2008)'
_computing_data_reduction        'CrysAlisCCD (Oxford Diffraction Ltd., 2008)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0591P)²+0.5920P] 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_number_reflns         4920
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1106
_refine_ls_wR_factor_gt          0.1059
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000


# start Validation Reply Form
_vrf_PLAT601_B126_a              
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        509 Ang**3
RESPONSE: During the structure analysis, it was observed that the unit cell contains
large accessible voids in the crystal structure, even after assigning electron density peaks to
solvent molecules. This affects the diffraction pattern, mostly at low scattering angles; this
was corrected with the SQUEEZE program.
;
# end Validation Reply Form


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
Pd1 Pd 0.27845(2) 0.7500 0.31120(2) 0.04122(11) Uani 1 2 d S T P . .
Cl1 Cl 0.13474(9) 0.7500 0.37647(9) 0.0611(3) Uani 1 2 d S T P . .
Cl2 Cl 0.15213(11) 0.7500 0.12911(10) 0.0906(5) Uani 1 2 d S T P . .
O1 O 0.6046(2) 0.7500 0.3256(2) 0.0486(7) Uani 1 2 d S T P . .
N1 N 0.4243(2) 0.7500 0.5679(2) 0.0336(6) Uani 1 2 d S T P . .
C1 C 0.4028(3) 0.7500 0.4589(3) 0.0346(7) Uani 1 2 d S T P . .
N2 N 0.5094(2) 0.7500 0.4521(2) 0.0368(6) Uani 1 2 d S T P . .
C2 C 0.5426(3) 0.7500 0.6294(3) 0.0351(7) Uani 1 2 d S T P . .
N3 N 0.4154(3) 0.7500 0.2629(2) 0.0421(7) Uani 1 2 d S T P . .
C3 C 0.5963(3) 0.7500 0.5570(3) 0.0381(8) Uani 1 2 d S T P . .
C4 C 0.3413(3) 0.7500 0.6203(3) 0.0328(7) Uani 1 2 d S T P . .
C5 C 0.3025(2) 0.66631(17) 0.64470(19) 0.0362(5) Uani 1 1 d . . . . .
C6 C 0.2263(2) 0.66797(18) 0.6995(2) 0.0421(6) Uani 1 1 d . . . . .
H6 H 0.1998 0.6130 0.7173 0.050 Uiso 1 1 calc R U . . .
C7 C 0.1891(3) 0.7500 0.7279(3) 0.0433(9) Uani 1 2 d S T P . .
C9 C 0.3427(2) 0.57515(17) 0.6124(2) 0.0430(6) Uani 1 1 d . . . . .
H9 H 0.3612 0.5883 0.5468 0.052 Uiso 1 1 calc R U . . .
C8 C 0.1124(4) 0.7500 0.7874(4) 0.0631(12) Uani 1 2 d S T P . .
H8A H 0.1154 0.6916 0.8224 0.076 Uiso 0.5 1 calc R U P . .
H8B H 0.0367 0.7612 0.7368 0.076 Uiso 0.5 1 calc R U P . .
H8C H 0.1340 0.7973 0.8426 0.076 Uiso 0.5 1 calc R U P . .
C10 C 0.2475(2) 0.50350(18) 0.5759(3) 0.0489(7) Uani 1 1 d . . . . .
C11 C 0.2305(3) 0.4399(2) 0.6479(3) 0.0663(9) Uani 1 1 d . . . . .
H11 H 0.2802 0.4378 0.7210 0.080 Uiso 1 1 calc R U . . .
C12 C 0.1395(3) 0.3793(2) 0.6115(4) 0.0807(11) Uani 1 1 d . . . . .
H12 H 0.1282 0.3375 0.6607 0.097 Uiso 1 1 calc R U . . .
C13 C 0.0672(3) 0.3808(3) 0.5045(4) 0.0812(12) Uani 1 1 d . . . . .
H13 H 0.0067 0.3400 0.4805 0.097 Uiso 1 1 calc R U . . .
C14 C 0.0834(3) 0.4421(3) 0.4329(4) 0.0771(11) Uani 1 1 d . . . . .
H14 H 0.0342 0.4427 0.3595 0.092 Uiso 1 1 calc R U . . .
C15 C 0.1721(3) 0.5037(2) 0.4677(3) 0.0613(8) Uani 1 1 d . . . . .
H15 H 0.1813 0.5459 0.4178 0.074 Uiso 1 1 calc R U . . .
C16 C 0.4517(2) 0.54175(18) 0.6998(3) 0.0495(7) Uani 1 1 d . . . . .
C17 C 0.5398(3) 0.5113(2) 0.6685(3) 0.0680(9) Uani 1 1 d . . . . .
H17 H 0.5303 0.5115 0.5940 0.082 Uiso 1 1 calc R U . . .
C18 C 0.6405(3) 0.4809(3) 0.7446(4) 0.0874(12) Uani 1 1 d . . . . .
H18 H 0.6978 0.4609 0.7211 0.105 Uiso 1 1 calc R U . . .
C19 C 0.6569(3) 0.4800(3) 0.8543(4) 0.0884(13) Uani 1 1 d . . . . .
H19 H 0.7248 0.4590 0.9059 0.106 Uiso 1 1 calc R U . . .
C20 C 0.5714(3) 0.5105(3) 0.8877(3) 0.0815(11) Uani 1 1 d . . . . .
H20 H 0.5819 0.5105 0.9625 0.098 Uiso 1 1 calc R U . . .
C21 C 0.4701(3) 0.5411(2) 0.8110(3) 0.0614(8) Uani 1 1 d . . . . .
H21 H 0.4134 0.5616 0.8351 0.074 Uiso 1 1 calc R U . . .
C22 C 0.5920(3) 0.7500 0.7527(3) 0.0444(9) Uani 1 2 d S T P . .
H22A H 0.6078 0.8119 0.7790 0.067 Uiso 0.5 1 calc R U P . .
H22B H 0.6610 0.7151 0.7771 0.067 Uiso 0.5 1 calc R U P . .
H22C H 0.5391 0.7230 0.7813 0.067 Uiso 0.5 1 calc R U P . .
C23 C 0.7181(3) 0.7500 0.5738(4) 0.0604(12) Uani 1 2 d S T P . .
H23A H 0.7318 0.7930 0.5239 0.091 Uiso 0.5 1 calc R U P . .
H23B H 0.7402 0.6897 0.5597 0.091 Uiso 0.5 1 calc R U P . .
H23C H 0.7614 0.7673 0.6486 0.091 Uiso 0.5 1 calc R U P . .
C24 C 0.5092(3) 0.7500 0.3460(3) 0.0376(8) Uani 1 2 d S T P . .
C25 C 0.4489(4) 0.7500 0.1705(3) 0.0457(9) Uani 1 2 d S T P . .
C26 C 0.5655(4) 0.7500 0.2101(3) 0.0498(10) Uani 1 2 d S T P . .
C27 C 0.6290(4) 0.7500 0.1447(4) 0.0751(15) Uani 1 2 d S T P . .
H27 H 0.7078 0.7500 0.1739 0.090 Uiso 1 2 calc R U P . .
C28 C 0.5682(5) 0.7500 0.0320(4) 0.0827(17) Uani 1 2 d S T P . .
H28 H 0.6074 0.7500 -0.0164 0.099 Uiso 1 2 calc R U P . .
C29 C 0.4523(5) 0.7500 -0.0105(4) 0.0709(14) Uani 1 2 d S T P . .
H29 H 0.4155 0.7500 -0.0868 0.085 Uiso 1 2 calc R U P . .
C30 C 0.3874(4) 0.7500 0.0562(3) 0.0616(12) Uani 1 2 d S T P . .
H30 H 0.3087 0.7500 0.0271 0.074 Uiso 1 2 calc R U 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
Pd1 C1 1.993(3) . ?
Pd1 N3 2.047(3) . ?
Pd1 Cl1 2.2675(11) . ?
Pd1 Cl2 2.3256(12) . ?
O1 C24 1.327(4) . ?
O1 C26 1.398(4) . ?
N1 C1 1.340(4) . ?
N1 C2 1.420(4) . ?
N1 C4 1.444(4) . ?
C1 N2 1.384(4) . ?
N2 C24 1.375(4) . ?
N2 C3 1.407(4) . ?
C2 C3 1.345(5) . ?
C2 C22 1.492(5) . ?
N3 C24 1.283(5) . ?
N3 C25 1.409(5) . ?
C3 C23 1.477(5) . ?
C4 C5 1.394(3) 4_575 ?
C4 C5 1.394(3) . ?
C5 C6 1.390(3) . ?
C5 C9 1.535(3) . ?
C6 C7 1.384(3) . ?
C6 H6 0.9300 . ?
C7 C6 1.384(3) 4_575 ?
C7 C8 1.442(5) . ?
C9 C16 1.515(4) . ?
C9 C10 1.536(4) . ?
C9 H9 0.9800 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C10 C15 1.383(4) . ?
C10 C11 1.386(4) . ?
C11 C12 1.393(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.359(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.358(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.381(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C21 1.376(4) . ?
C16 C17 1.391(4) . ?
C17 C18 1.374(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.362(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.376(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.383(5) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C25 C26 1.376(6) . ?
C25 C30 1.403(5) . ?
C26 C27 1.364(6) . ?
C27 C28 1.385(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.369(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.392(7) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd1 N3 80.31(13) . . ?
C1 Pd1 Cl1 95.91(10) . . ?
N3 Pd1 Cl1 176.22(9) . . ?
C1 Pd1 Cl2 172.42(10) . . ?
N3 Pd1 Cl2 92.11(9) . . ?
Cl1 Pd1 Cl2 91.67(5) . . ?
C24 O1 C26 102.6(3) . . ?
C1 N1 C2 111.3(3) . . ?
C1 N1 C4 126.3(3) . . ?
C2 N1 C4 122.4(3) . . ?
N1 C1 N2 103.7(3) . . ?
N1 C1 Pd1 143.4(3) . . ?
N2 C1 Pd1 112.9(2) . . ?
C24 N2 C1 114.5(3) . . ?
C24 N2 C3 133.3(3) . . ?
C1 N2 C3 112.2(3) . . ?
C3 C2 N1 107.8(3) . . ?
C3 C2 C22 128.8(3) . . ?
N1 C2 C22 123.4(3) . . ?
C24 N3 C25 104.1(3) . . ?
C24 N3 Pd1 111.8(2) . . ?
C25 N3 Pd1 144.1(3) . . ?
C2 C3 N2 105.0(3) . . ?
C2 C3 C23 131.4(3) . . ?
N2 C3 C23 123.6(3) . . ?
C5 C4 C5 122.2(3) 4_575 . ?
C5 C4 N1 118.88(14) 4_575 . ?
C5 C4 N1 118.88(14) . . ?
C6 C5 C4 117.9(2) . . ?
C6 C5 C9 121.0(2) . . ?
C4 C5 C9 121.2(2) . . ?
C7 C6 C5 121.2(2) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C6 119.7(3) 4_575 . ?
C6 C7 C8 120.17(16) 4_575 . ?
C6 C7 C8 120.17(16) . . ?
C16 C9 C5 112.1(2) . . ?
C16 C9 C10 114.4(2) . . ?
C5 C9 C10 111.9(2) . . ?
C16 C9 H9 105.9 . . ?
C5 C9 H9 105.9 . . ?
C10 C9 H9 105.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C15 C10 C11 117.8(3) . . ?
C15 C10 C9 119.2(3) . . ?
C11 C10 C9 122.9(3) . . ?
C10 C11 C12 120.5(4) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 120.4(4) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 119.8(4) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 120.7(4) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C10 120.8(4) . . ?
C14 C15 H15 119.6 . . ?
C10 C15 H15 119.6 . . ?
C21 C16 C17 117.0(3) . . ?
C21 C16 C9 123.4(3) . . ?
C17 C16 C9 119.6(3) . . ?
C18 C17 C16 121.8(4) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C19 C18 C17 120.4(4) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 119.0(4) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
C19 C20 C21 120.5(4) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C16 C21 C20 121.2(3) . . ?
C16 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C2 C22 H22A 109.5 . . ?
C2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C3 C23 H23A 109.5 . . ?
C3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C24 O1 117.7(3) . . ?
N3 C24 N2 120.5(3) . . ?
O1 C24 N2 121.8(3) . . ?
C26 C25 C30 120.4(4) . . ?
C26 C25 N3 107.1(3) . . ?
C30 C25 N3 132.5(4) . . ?
C27 C26 C25 124.2(4) . . ?
C27 C26 O1 127.3(4) . . ?
C25 C26 O1 108.5(3) . . ?
C26 C27 C28 115.4(5) . . ?
C26 C27 H27 122.3 . . ?
C28 C27 H27 122.3 . . ?
C29 C28 C27 122.1(4) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C28 C29 C30 122.5(4) . . ?
C28 C29 H29 118.7 . . ?
C30 C29 H29 118.7 . . ?
C29 C30 C25 115.4(4) . . ?
C29 C30 H30 122.3 . . ?
C25 C30 H30 122.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 N2 0.000(1) . . . . ?
C4 N1 C1 N2 180.000(1) . . . . ?
C2 N1 C1 Pd1 180.000(1) . . . . ?
C4 N1 C1 Pd1 0.000(2) . . . . ?
N1 C1 N2 C24 180.000(1) . . . . ?
Pd1 C1 N2 C24 0.000(1) . . . . ?
N1 C1 N2 C3 0.000(1) . . . . ?
Pd1 C1 N2 C3 180.000(1) . . . . ?
C1 N1 C2 C3 0.000(1) . . . . ?
C4 N1 C2 C3 180.000(1) . . . . ?
C1 N1 C2 C22 180.000(1) . . . . ?
C4 N1 C2 C22 0.000(1) . . . . ?
N1 C2 C3 N2 0.000(1) . . . . ?
C22 C2 C3 N2 180.000(1) . . . . ?
N1 C2 C3 C23 180.000(1) . . . . ?
C22 C2 C3 C23 0.000(2) . . . . ?
C24 N2 C3 C2 180.000(1) . . . . ?
C1 N2 C3 C2 0.000(1) . . . . ?
C24 N2 C3 C23 0.000(1) . . . . ?
C1 N2 C3 C23 180.000(1) . . . . ?
C1 N1 C4 C5 -90.0(3) . . . 4_575 ?
C2 N1 C4 C5 90.0(3) . . . 4_575 ?
C1 N1 C4 C5 90.0(3) . . . . ?
C2 N1 C4 C5 -90.0(3) . . . . ?
C5 C4 C5 C6 -2.8(5) 4_575 . . . ?
N1 C4 C5 C6 177.2(3) . . . . ?
C5 C4 C5 C9 177.3(2) 4_575 . . . ?
N1 C4 C5 C9 -2.6(4) . . . . ?
C4 C5 C6 C7 0.7(4) . . . . ?
C9 C5 C6 C7 -179.5(3) . . . . ?
C5 C6 C7 C6 1.4(5) . . . 4_575 ?
C5 C6 C7 C8 -178.3(3) . . . . ?
C6 C5 C9 C16 -93.0(3) . . . . ?
C4 C5 C9 C16 86.8(3) . . . . ?
C6 C5 C9 C10 37.0(3) . . . . ?
C4 C5 C9 C10 -143.1(3) . . . . ?
C16 C9 C10 C15 -147.0(3) . . . . ?
C5 C9 C10 C15 84.2(3) . . . . ?
C16 C9 C10 C11 35.5(4) . . . . ?
C5 C9 C10 C11 -93.4(3) . . . . ?
C15 C10 C11 C12 -0.6(5) . . . . ?
C9 C10 C11 C12 177.0(3) . . . . ?
C10 C11 C12 C13 1.0(6) . . . . ?
C11 C12 C13 C14 -0.3(6) . . . . ?
C12 C13 C14 C15 -0.6(6) . . . . ?
C13 C14 C15 C10 1.0(5) . . . . ?
C11 C10 C15 C14 -0.3(5) . . . . ?
C9 C10 C15 C14 -178.0(3) . . . . ?
C5 C9 C16 C21 45.7(4) . . . . ?
C10 C9 C16 C21 -83.0(3) . . . . ?
C5 C9 C16 C17 -133.1(3) . . . . ?
C10 C9 C16 C17 98.1(3) . . . . ?
C21 C16 C17 C18 0.6(5) . . . . ?
C9 C16 C17 C18 179.6(3) . . . . ?
C16 C17 C18 C19 -0.1(6) . . . . ?
C17 C18 C19 C20 -0.5(7) . . . . ?
C18 C19 C20 C21 0.5(7) . . . . ?
C17 C16 C21 C20 -0.7(5) . . . . ?
C9 C16 C21 C20 -179.5(3) . . . . ?
C19 C20 C21 C16 0.1(6) . . . . ?
C25 N3 C24 O1 0.000(1) . . . . ?
Pd1 N3 C24 O1 180.000(0) . . . . ?
C25 N3 C24 N2 180.000(1) . . . . ?
Pd1 N3 C24 N2 0.000(1) . . . . ?
C26 O1 C24 N3 0.000(1) . . . . ?
C26 O1 C24 N2 180.000(1) . . . . ?
C1 N2 C24 N3 0.000(1) . . . . ?
C3 N2 C24 N3 180.000(1) . . . . ?
C1 N2 C24 O1 180.000(1) . . . . ?
C3 N2 C24 O1 0.000(1) . . . . ?
C24 N3 C25 C26 0.000(1) . . . . ?
Pd1 N3 C25 C26 180.000(1) . . . . ?
C24 N3 C25 C30 180.000(0) . . . . ?
Pd1 N3 C25 C30 0.000(1) . . . . ?
C30 C25 C26 C27 0.000(1) . . . . ?
N3 C25 C26 C27 180.000(1) . . . . ?
C30 C25 C26 O1 180.000(0) . . . . ?
N3 C25 C26 O1 0.000(1) . . . . ?
C24 O1 C26 C27 180.000(1) . . . . ?
C24 O1 C26 C25 0.000(0) . . . . ?
C25 C26 C27 C28 0.000(1) . . . . ?
O1 C26 C27 C28 180.000(1) . . . . ?
C26 C27 C28 C29 0.000(1) . . . . ?
C27 C28 C29 C30 0.000(1) . . . . ?
C28 C29 C30 C25 0.000(0) . . . . ?
C26 C25 C30 C29 0.000(0) . . . . ?
N3 C25 C30 C29 180.000(1) . . . . ?

_refine_diff_density_max         0.981
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_B191_EB_auto_a
_database_code_depnum_ccdc_archive 'CCDC 2180043'
loop_
_audit_author_name
_audit_author_address
'Blazej Dziuk'
;Wroclaw University of Science and Technology
Poland
;
_audit_update_record             
;
2022-06-18 deposited with the CCDC.	2023-08-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H37 Cl N3 O2 Rh'
_chemical_formula_weight         802.14

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'
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

_cell_length_a                   12.6017(3)
_cell_length_b                   14.4323(3)
_cell_length_c                   12.8068(4)
_cell_angle_alpha                90
_cell_angle_beta                 112.594(3)
_cell_angle_gamma                90
_cell_volume                     2150.43(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6776
_cell_measurement_theta_min      3.7170
_cell_measurement_theta_max      73.0900

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_F_000             824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    4.076
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.70706
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
SCALE3 ABSPACK (Rigaku Oxford Diffraction, 2015).
;
_exptl_absorpt_special_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            13373
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.738
_diffrn_reflns_theta_max         73.343
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4307
_reflns_number_gt                3812
_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       'CrysAlisPro 1.171.42.42a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.42a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.42a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0557P)²+0.8892P] 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_number_reflns         4307
_refine_ls_number_parameters     277
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.0999
_refine_ls_wR_factor_gt          0.0978
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000


# start Validation Reply Form
_vrf_PLAT601_B191_EB_auto_a      
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        452 Ang**3
RESPONSE: During the structure analysis, it was observed that the unit cell contains
large accessible voids in the crystal structure, even after assigning electron density peaks to
solvent molecules. This affects the diffraction pattern, mostly at low scattering angles; this
was corrected with the SQUEEZE program.
;
# end Validation Reply Form


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
Rh1 Rh 0.27710(2) 0.7500 0.31311(3) 0.01993(10) Uani 1 2 d S T P . .
Cl1 Cl 0.14034(9) 0.7500 0.12420(10) 0.0419(3) Uani 1 2 d S T P . .
O1 O 0.6121(2) 0.7500 0.3288(2) 0.0226(6) Uani 1 2 d S T P . .
N1 N 0.4321(2) 0.7500 0.5713(3) 0.0160(6) Uani 1 2 d S T P . .
C1 C 0.4082(3) 0.7500 0.4607(3) 0.0169(7) Uani 1 2 d S T P . .
O2 O 0.0935(2) 0.7500 0.4037(3) 0.0305(7) Uani 1 2 d S T P . .
N2 N 0.5159(3) 0.7500 0.4549(3) 0.0172(6) Uani 1 2 d S T P . .
C2 C 0.5529(3) 0.7500 0.6354(3) 0.0179(7) Uani 1 2 d S T P . .
N3 N 0.4181(3) 0.7500 0.2603(3) 0.0209(7) Uani 1 2 d S T P . .
C3 C 0.6045(3) 0.7500 0.5614(3) 0.0192(8) Uani 1 2 d S T P . .
C4 C 0.3479(3) 0.7500 0.6227(3) 0.0183(7) Uani 1 2 d S T P . .
C5 C 0.3079(2) 0.66490(17) 0.6455(2) 0.0186(5) Uani 1 1 d . . . . .
C6 C 0.2297(2) 0.66710(18) 0.6986(2) 0.0199(5) Uani 1 1 d . . . . .
H6 H 0.2024 0.6102 0.7164 0.024 Uiso 1 1 calc R U . . .
C7 C 0.1903(3) 0.7500 0.7264(3) 0.0206(8) Uani 1 2 d S T P . .
C9 C 0.2513(2) 0.50239(17) 0.5727(2) 0.0214(6) Uani 1 1 d . . . . .
C8 C 0.3492(2) 0.57330(17) 0.6137(2) 0.0190(5) Uani 1 1 d . . . . .
H8 H 0.3697 0.5872 0.5472 0.023 Uiso 1 1 calc R U . . .
C10 C 0.1764(2) 0.50392(19) 0.4599(3) 0.0248(6) Uani 1 1 d . . . . .
H10 H 0.1899 0.5457 0.4090 0.030 Uiso 1 1 calc R U . . .
C11 C 0.0821(2) 0.44514(19) 0.4206(3) 0.0278(6) Uani 1 1 d . . . . .
H11 H 0.0318 0.4468 0.3432 0.033 Uiso 1 1 calc R U . . .
C12 C 0.0613(2) 0.38433(19) 0.4937(3) 0.0281(6) Uani 1 1 d . . . . .
H12 H -0.0038 0.3446 0.4669 0.034 Uiso 1 1 calc R U . . .
C13 C 0.1352(2) 0.38136(19) 0.6057(3) 0.0274(6) Uani 1 1 d . . . . .
H13 H 0.1209 0.3394 0.6560 0.033 Uiso 1 1 calc R U . . .
C14 C 0.2309(2) 0.43962(18) 0.6456(3) 0.0251(6) Uani 1 1 d . . . . .
H14 H 0.2822 0.4365 0.7226 0.030 Uiso 1 1 calc R U . . .
C15 C 0.4588(2) 0.53863(17) 0.7067(2) 0.0216(6) Uani 1 1 d . . . . .
C16 C 0.5472(2) 0.50325(19) 0.6782(3) 0.0287(7) Uani 1 1 d . . . . .
H16 H 0.5375 0.5003 0.6010 0.034 Uiso 1 1 calc R U . . .
C17 C 0.6495(3) 0.4721(2) 0.7612(3) 0.0335(7) Uani 1 1 d . . . . .
H17 H 0.7091 0.4489 0.7405 0.040 Uiso 1 1 calc R U . . .
C18 C 0.6640(3) 0.4751(2) 0.8729(3) 0.0357(8) Uani 1 1 d . . . . .
H18 H 0.7332 0.4528 0.9294 0.043 Uiso 1 1 calc R U . . .
C19 C 0.5777(3) 0.5108(2) 0.9036(3) 0.0327(7) Uani 1 1 d . . . . .
H19 H 0.5883 0.5140 0.9810 0.039 Uiso 1 1 calc R U . . .
C20 C 0.4756(2) 0.54173(19) 0.8201(3) 0.0258(6) Uani 1 1 d . . . . .
H20 H 0.4164 0.5654 0.8413 0.031 Uiso 1 1 calc R U . . .
C21 C 0.1059(3) 0.7500 0.7835(4) 0.0251(9) Uani 1 2 d S T P . .
H21A H 0.1066 0.6893 0.8180 0.038 Uiso 0.5 1 calc R U P . .
H21B H 0.0286 0.7628 0.7275 0.038 Uiso 0.5 1 calc R U P . .
H21C H 0.1275 0.7979 0.8423 0.038 Uiso 0.5 1 calc R U P . .
C22 C 0.6039(3) 0.7500 0.7608(3) 0.0225(8) Uani 1 2 d S T P . .
H22A H 0.5552 0.7136 0.7895 0.034 Uiso 0.5 1 calc R U P . .
H22B H 0.6091 0.8138 0.7886 0.034 Uiso 0.5 1 calc R U P . .
H22C H 0.6809 0.7226 0.7872 0.034 Uiso 0.5 1 calc R U P . .
C23 C 0.7289(3) 0.7500 0.5797(4) 0.0256(9) Uani 1 2 d S T P . .
H23A H 0.7502 0.6889 0.5605 0.038 Uiso 0.5 1 calc R U P . .
H23B H 0.7752 0.7639 0.6592 0.038 Uiso 0.5 1 calc R U P . .
H23C H 0.7429 0.7972 0.5315 0.038 Uiso 0.5 1 calc R U P . .
C24 C 0.5144(3) 0.7500 0.3465(3) 0.0197(8) Uani 1 2 d S T P . .
C25 C 0.4526(3) 0.7500 0.1669(3) 0.0204(8) Uani 1 2 d S T P . .
C26 C 0.5713(3) 0.7500 0.2099(3) 0.0241(8) Uani 1 2 d S T P . .
C27 C 0.6364(4) 0.7500 0.1448(4) 0.0320(10) Uani 1 2 d S T P . .
H27 H 0.7180 0.7500 0.1769 0.038 Uiso 1 2 calc R U P . .
C28 C 0.5746(4) 0.7500 0.0301(4) 0.0324(10) Uani 1 2 d S T P . .
H28 H 0.6148 0.7500 -0.0192 0.039 Uiso 1 2 calc R U P . .
C29 C 0.4541(4) 0.7500 -0.0165(4) 0.0307(9) Uani 1 2 d S T P . .
H29 H 0.4148 0.7500 -0.0964 0.037 Uiso 1 2 calc R U P . .
C30 C 0.3907(4) 0.7500 0.0517(4) 0.0274(9) Uani 1 2 d S T P . .
H30 H 0.3091 0.7500 0.0205 0.033 Uiso 1 2 calc R U P . .
C31 C 0.1673(3) 0.7500 0.3702(3) 0.0218(8) Uani 1 2 d S T 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
Rh1 C31 1.796(4) . ?
Rh1 C1 1.976(4) . ?
Rh1 N3 2.131(3) . ?
Rh1 Cl1 2.3705(11) . ?
O1 C24 1.336(4) . ?
O1 C26 1.407(5) . ?
N1 C1 1.329(5) . ?
N1 C2 1.425(4) . ?
N1 C4 1.448(4) . ?
C1 N2 1.387(4) . ?
O2 C31 1.165(5) . ?
N2 C24 1.381(5) . ?
N2 C3 1.391(5) . ?
C2 C3 1.340(5) . ?
C2 C22 1.484(5) . ?
N3 C24 1.289(5) . ?
N3 C25 1.420(5) . ?
C3 C23 1.493(5) . ?
C4 C5 1.400(3) . ?
C4 C5 1.400(3) 4_575 ?
C5 C6 1.397(3) . ?
C5 C8 1.532(3) . ?
C6 C7 1.393(3) . ?
C6 H6 0.9500 . ?
C7 C6 1.393(3) 4_575 ?
C7 C21 1.505(5) . ?
C9 C10 1.389(4) . ?
C9 C14 1.394(4) . ?
C9 C8 1.533(3) . ?
C8 C15 1.520(4) . ?
C8 H8 1.0000 . ?
C10 C11 1.387(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.379(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.396(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.386(4) . ?
C15 C16 1.395(4) . ?
C16 C17 1.393(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.371(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.393(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 C30 1.378(6) . ?
C25 C26 1.381(5) . ?
C26 C27 1.376(6) . ?
C27 C28 1.373(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.402(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.391(6) . ?
C29 H29 0.9500 . ?
C30 H30 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
C31 Rh1 C1 95.87(16) . . ?
C31 Rh1 N3 174.98(15) . . ?
C1 Rh1 N3 79.11(13) . . ?
C31 Rh1 Cl1 92.50(13) . . ?
C1 Rh1 Cl1 171.63(11) . . ?
N3 Rh1 Cl1 92.52(9) . . ?
C24 O1 C26 101.9(3) . . ?
C1 N1 C2 111.6(3) . . ?
C1 N1 C4 125.3(3) . . ?
C2 N1 C4 123.0(3) . . ?
N1 C1 N2 103.3(3) . . ?
N1 C1 Rh1 141.6(3) . . ?
N2 C1 Rh1 115.1(3) . . ?
C24 N2 C1 114.7(3) . . ?
C24 N2 C3 132.9(3) . . ?
C1 N2 C3 112.4(3) . . ?
C3 C2 N1 107.1(3) . . ?
C3 C2 C22 129.8(3) . . ?
N1 C2 C22 123.1(3) . . ?
C24 N3 C25 103.3(3) . . ?
C24 N3 Rh1 110.7(3) . . ?
C25 N3 Rh1 146.0(3) . . ?
C2 C3 N2 105.5(3) . . ?
C2 C3 C23 130.9(4) . . ?
N2 C3 C23 123.6(3) . . ?
C5 C4 C5 122.6(3) . 4_575 ?
C5 C4 N1 118.70(16) . . ?
C5 C4 N1 118.70(16) 4_575 . ?
C6 C5 C4 117.4(2) . . ?
C6 C5 C8 121.6(2) . . ?
C4 C5 C8 121.0(2) . . ?
C7 C6 C5 122.1(2) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C6 C7 C6 118.4(3) 4_575 . ?
C6 C7 C21 120.78(16) 4_575 . ?
C6 C7 C21 120.78(16) . . ?
C10 C9 C14 118.7(2) . . ?
C10 C9 C8 118.8(2) . . ?
C14 C9 C8 122.4(3) . . ?
C15 C8 C5 112.1(2) . . ?
C15 C8 C9 114.7(2) . . ?
C5 C8 C9 110.9(2) . . ?
C15 C8 H8 106.2 . . ?
C5 C8 H8 106.2 . . ?
C9 C8 H8 106.2 . . ?
C11 C10 C9 120.8(3) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C13 C12 C11 119.8(3) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C9 C14 C13 120.1(3) . . ?
C9 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C20 C15 C16 118.0(3) . . ?
C20 C15 C8 122.5(2) . . ?
C16 C15 C8 119.5(3) . . ?
C17 C16 C15 121.1(3) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.1(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 119.6(3) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C15 C20 C19 121.2(3) . . ?
C15 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C7 C21 H21A 109.5 . . ?
C7 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C7 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C2 C22 H22A 109.5 . . ?
C2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C3 C23 H23A 109.5 . . ?
C3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C24 O1 118.6(3) . . ?
N3 C24 N2 120.4(3) . . ?
O1 C24 N2 120.9(3) . . ?
C30 C25 C26 120.4(4) . . ?
C30 C25 N3 132.2(4) . . ?
C26 C25 N3 107.4(3) . . ?
C27 C26 C25 124.4(4) . . ?
C27 C26 O1 126.9(4) . . ?
C25 C26 O1 108.7(3) . . ?
C28 C27 C26 115.0(4) . . ?
C28 C27 H27 122.5 . . ?
C26 C27 H27 122.5 . . ?
C27 C28 C29 122.1(4) . . ?
C27 C28 H28 118.9 . . ?
C29 C28 H28 118.9 . . ?
C30 C29 C28 121.4(4) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C25 C30 C29 116.6(4) . . ?
C25 C30 H30 121.7 . . ?
C29 C30 H30 121.7 . . ?
O2 C31 Rh1 177.9(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 N2 0.000(1) . . . . ?
C4 N1 C1 N2 180.000(1) . . . . ?
C2 N1 C1 Rh1 180.000(1) . . . . ?
C4 N1 C1 Rh1 0.000(2) . . . . ?
N1 C1 N2 C24 180.000(1) . . . . ?
Rh1 C1 N2 C24 0.000(1) . . . . ?
N1 C1 N2 C3 0.000(1) . . . . ?
Rh1 C1 N2 C3 180.000(1) . . . . ?
C1 N1 C2 C3 0.000(1) . . . . ?
C4 N1 C2 C3 180.000(1) . . . . ?
C1 N1 C2 C22 180.000(1) . . . . ?
C4 N1 C2 C22 0.000(2) . . . . ?
N1 C2 C3 N2 0.000(1) . . . . ?
C22 C2 C3 N2 180.000(1) . . . . ?
N1 C2 C3 C23 180.000(1) . . . . ?
C22 C2 C3 C23 0.000(2) . . . . ?
C24 N2 C3 C2 180.000(1) . . . . ?
C1 N2 C3 C2 0.000(1) . . . . ?
C24 N2 C3 C23 0.000(2) . . . . ?
C1 N2 C3 C23 180.000(1) . . . . ?
C1 N1 C4 C5 89.4(3) . . . . ?
C2 N1 C4 C5 -90.6(3) . . . . ?
C1 N1 C4 C5 -89.4(3) . . . 4_575 ?
C2 N1 C4 C5 90.6(3) . . . 4_575 ?
C5 C4 C5 C6 -3.5(5) 4_575 . . . ?
N1 C4 C5 C6 177.8(3) . . . . ?
C5 C4 C5 C8 176.8(2) 4_575 . . . ?
N1 C4 C5 C8 -1.8(5) . . . . ?
C4 C5 C6 C7 1.3(4) . . . . ?
C8 C5 C6 C7 -179.1(3) . . . . ?
C5 C6 C7 C6 0.8(5) . . . 4_575 ?
C5 C6 C7 C21 179.9(3) . . . . ?
C6 C5 C8 C15 -92.0(3) . . . . ?
C4 C5 C8 C15 87.6(3) . . . . ?
C6 C5 C8 C9 37.6(3) . . . . ?
C4 C5 C8 C9 -142.8(3) . . . . ?
C10 C9 C8 C15 -147.0(2) . . . . ?
C14 C9 C8 C15 36.5(3) . . . . ?
C10 C9 C8 C5 84.8(3) . . . . ?
C14 C9 C8 C5 -91.7(3) . . . . ?
C14 C9 C10 C11 0.9(4) . . . . ?
C8 C9 C10 C11 -175.7(2) . . . . ?
C9 C10 C11 C12 0.2(4) . . . . ?
C10 C11 C12 C13 -0.7(4) . . . . ?
C11 C12 C13 C14 0.1(4) . . . . ?
C10 C9 C14 C13 -1.6(4) . . . . ?
C8 C9 C14 C13 175.0(2) . . . . ?
C12 C13 C14 C9 1.1(4) . . . . ?
C5 C8 C15 C20 42.4(3) . . . . ?
C9 C8 C15 C20 -85.1(3) . . . . ?
C5 C8 C15 C16 -136.7(2) . . . . ?
C9 C8 C15 C16 95.7(3) . . . . ?
C20 C15 C16 C17 -0.1(4) . . . . ?
C8 C15 C16 C17 179.0(3) . . . . ?
C15 C16 C17 C18 0.7(5) . . . . ?
C16 C17 C18 C19 -1.2(5) . . . . ?
C17 C18 C19 C20 1.2(5) . . . . ?
C16 C15 C20 C19 0.2(4) . . . . ?
C8 C15 C20 C19 -179.0(2) . . . . ?
C18 C19 C20 C15 -0.7(4) . . . . ?
C25 N3 C24 O1 0.000(1) . . . . ?
Rh1 N3 C24 O1 180.000(0) . . . . ?
C25 N3 C24 N2 180.000(0) . . . . ?
Rh1 N3 C24 N2 0.000(1) . . . . ?
C26 O1 C24 N3 0.000(1) . . . . ?
C26 O1 C24 N2 180.000(1) . . . . ?
C1 N2 C24 N3 0.000(1) . . . . ?
C3 N2 C24 N3 180.000(1) . . . . ?
C1 N2 C24 O1 180.000(1) . . . . ?
C3 N2 C24 O1 0.000(1) . . . . ?
C24 N3 C25 C30 180.000(0) . . . . ?
Rh1 N3 C25 C30 0.000(1) . . . . ?
C24 N3 C25 C26 0.000(1) . . . . ?
Rh1 N3 C25 C26 180.000(1) . . . . ?
C30 C25 C26 C27 0.000(1) . . . . ?
N3 C25 C26 C27 180.000(1) . . . . ?
C30 C25 C26 O1 180.000(0) . . . . ?
N3 C25 C26 O1 0.000(1) . . . . ?
C24 O1 C26 C27 180.000(1) . . . . ?
C24 O1 C26 C25 0.000(0) . . . . ?
C25 C26 C27 C28 0.000(1) . . . . ?
O1 C26 C27 C28 180.000(0) . . . . ?
C26 C27 C28 C29 0.000(1) . . . . ?
C27 C28 C29 C30 0.000(1) . . . . ?
C26 C25 C30 C29 0.000(0) . . . . ?
N3 C25 C30 C29 180.000(1) . . . . ?
C28 C29 C30 C25 0.000(0) . . . . ?

_refine_diff_density_max         0.877
_refine_diff_density_min         -1.161
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_Sebenzoksazol_auto_a
_database_code_depnum_ccdc_archive 'CCDC 2180042'
loop_
_audit_author_name
_audit_author_address
'Blazej Dziuk'
;Wroclaw University of Science and Technology
Poland
;
_audit_update_record             
;
2022-06-18 deposited with the CCDC.	2023-08-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H41 Cl12 N3 O Se'
_chemical_formula_weight         1192.21

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'
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   10.93610(10)
_cell_length_b                   14.8281(2)
_cell_length_c                   16.8695(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.2230(10)
_cell_angle_gamma                90
_cell_volume                     2683.27(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13940
_cell_measurement_theta_min      2.6840
_cell_measurement_theta_max      72.5660

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_F_000             1204
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    6.756
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67254
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
SCALE3 ABSPACK (Rigaku Oxford Diffraction, 2015).
;
_exptl_absorpt_special_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            18774
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.670
_diffrn_reflns_theta_max         66.484
_diffrn_reflns_theta_full        66.484
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             7156
_reflns_number_gt                6876
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.921
_reflns_Friedel_fraction_max     0.996
_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       'CrysAlisPro 1.171.42.42a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.42a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.42a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0500P)²+1.0854P] 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   0.466(14)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7156
_refine_ls_number_parameters     599
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0786
_refine_ls_wR_factor_gt          0.0776
_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
Se1 Se -0.18205(4) 0.51624(3) 0.30819(2) 0.02297(11) Uani 1 1 d . . . . .
Cl1 Cl 0.52059(12) 0.58746(12) 0.15461(8) 0.0518(4) Uani 1 1 d . . . . .
Cl2 Cl 0.57868(12) 0.45586(10) 0.04087(8) 0.0469(3) Uani 1 1 d . . . . .
Cl3 Cl 0.60788(10) 0.64634(9) 0.01275(7) 0.0382(3) Uani 1 1 d . . . . .
Cl4 Cl 0.84978(15) 0.28577(13) 0.47717(13) 0.0749(5) Uani 1 1 d . . . . .
Cl5 Cl 0.60787(13) 0.35818(12) 0.40216(9) 0.0600(4) Uani 1 1 d . . . . .
Cl6 Cl 0.71015(18) 0.39044(14) 0.57127(9) 0.0687(5) Uani 1 1 d . . . . .
Cl7 Cl 0.36626(13) 0.11653(11) 0.49121(8) 0.0555(4) Uani 1 1 d . . . . .
Cl8 Cl 0.23774(11) 0.27746(9) 0.52673(8) 0.0426(3) Uani 1 1 d . . . . .
Cl9 Cl 0.44167(13) 0.20557(10) 0.64476(7) 0.0462(3) Uani 1 1 d . . . . .
Cl10 Cl 0.39731(12) 0.44704(9) 0.65538(7) 0.0398(3) Uani 1 1 d . . . . .
Cl11 Cl 0.32784(13) 0.63385(9) 0.66565(7) 0.0471(3) Uani 1 1 d . . . . .
Cl12 Cl 0.51008(10) 0.55270(8) 0.79433(6) 0.0332(2) Uani 1 1 d . . . . .
N1 N 0.0555(3) 0.5280(2) 0.26137(17) 0.0170(6) Uani 1 1 d . . . . .
N2 N 0.0743(3) 0.5335(3) 0.39080(18) 0.0225(7) Uani 1 1 d . . . . .
N3 N 0.0883(3) 0.4606(2) 0.51500(17) 0.0192(7) Uani 1 1 d . . . . .
O1 O -0.0131(4) 0.5929(2) 0.49735(18) 0.0389(8) Uani 1 1 d . . . . .
C1 C -0.0125(3) 0.5266(3) 0.3206(2) 0.0193(7) Uani 1 1 d . . . . .
C2 C 0.1838(3) 0.5352(3) 0.2940(2) 0.0216(9) Uani 1 1 d . . . . .
C3 C 0.1954(4) 0.5381(3) 0.3743(2) 0.0244(9) Uani 1 1 d . . . . .
C4 C -0.0004(3) 0.5240(3) 0.1762(2) 0.0175(7) Uani 1 1 d . . . . .
C5 C -0.0311(3) 0.4406(3) 0.1408(2) 0.0173(8) Uani 1 1 d . . . . .
C6 C -0.0826(4) 0.4381(3) 0.0582(2) 0.0194(8) Uani 1 1 d . . . . .
H6 H -0.1041 0.3817 0.0324 0.023 Uiso 1 1 calc R U . . .
C7 C -0.1031(3) 0.5176(3) 0.01293(19) 0.0186(7) Uani 1 1 d . . . . .
C8 C -0.0752(4) 0.5997(3) 0.0515(2) 0.0191(8) Uani 1 1 d . . . . .
H8 H -0.0917 0.6537 0.0209 0.023 Uiso 1 1 calc R U . . .
C9 C -0.0232(3) 0.6055(3) 0.1343(2) 0.0182(8) Uani 1 1 d . . . . .
C10 C -0.0077(4) 0.3542(3) 0.1914(2) 0.0204(8) Uani 1 1 d . . . . .
H10 H -0.0259 0.3698 0.2456 0.024 Uiso 1 1 calc R U . . .
C11 C -0.0978(4) 0.2782(3) 0.1582(2) 0.0216(9) Uani 1 1 d . . . . .
C12 C -0.0597(4) 0.1991(3) 0.1264(2) 0.0244(9) Uani 1 1 d . . . . .
H12 H 0.0256 0.1911 0.1236 0.029 Uiso 1 1 calc R U . . .
C13 C -0.1454(4) 0.1313(3) 0.0987(3) 0.0276(9) Uani 1 1 d . . . . .
H13 H -0.1180 0.0773 0.0773 0.033 Uiso 1 1 calc R U . . .
C14 C -0.2696(4) 0.1416(3) 0.1020(3) 0.0291(10) Uani 1 1 d . . . . .
H14 H -0.3278 0.0952 0.0831 0.035 Uiso 1 1 calc R U . . .
C15 C -0.3086(4) 0.2212(3) 0.1333(3) 0.0314(10) Uani 1 1 d . . . . .
H15 H -0.3941 0.2294 0.1353 0.038 Uiso 1 1 calc R U . . .
C16 C -0.2237(4) 0.2880(3) 0.1614(3) 0.0261(9) Uani 1 1 d . . . . .
H16 H -0.2513 0.3417 0.1833 0.031 Uiso 1 1 calc R U . . .
C17 C 0.1283(4) 0.3277(3) 0.2059(2) 0.0219(8) Uani 1 1 d . . . . .
C18 C 0.1930(4) 0.3079(3) 0.2832(3) 0.0278(9) Uani 1 1 d . . . . .
H18 H 0.1510 0.3104 0.3274 0.033 Uiso 1 1 calc R U . . .
C19 C 0.3180(4) 0.2845(4) 0.2967(3) 0.0355(11) Uani 1 1 d . . . . .
H19 H 0.3602 0.2704 0.3499 0.043 Uiso 1 1 calc R U . . .
C20 C 0.3819(4) 0.2812(4) 0.2340(3) 0.0360(11) Uani 1 1 d . . . . .
H20 H 0.4678 0.2659 0.2440 0.043 Uiso 1 1 calc R U . . .
C21 C 0.3192(4) 0.3007(4) 0.1557(3) 0.0340(11) Uani 1 1 d . . . . .
H21 H 0.3622 0.2980 0.1119 0.041 Uiso 1 1 calc R U . . .
C22 C 0.1932(4) 0.3242(3) 0.1418(3) 0.0287(10) Uani 1 1 d . . . . .
H22 H 0.1509 0.3380 0.0885 0.034 Uiso 1 1 calc R U . . .
C23 C -0.1590(4) 0.5131(3) -0.0760(2) 0.0239(8) Uani 1 1 d . . . . .
H23A H -0.1779 0.5743 -0.0969 0.036 Uiso 1 1 calc R U . . .
H23B H -0.2360 0.4776 -0.0841 0.036 Uiso 1 1 calc R U . . .
H23C H -0.0996 0.4847 -0.1049 0.036 Uiso 1 1 calc R U . . .
C24 C 0.0041(4) 0.6955(3) 0.1768(2) 0.0187(8) Uani 1 1 d . . . . .
H24 H 0.0108 0.6833 0.2358 0.022 Uiso 1 1 calc R U . . .
C25 C -0.1044(4) 0.7611(3) 0.1531(2) 0.0185(8) Uani 1 1 d . . . . .
C26 C -0.2021(4) 0.7574(3) 0.1959(2) 0.0226(9) Uani 1 1 d . . . . .
H26 H -0.1996 0.7145 0.2381 0.027 Uiso 1 1 calc R U . . .
C27 C -0.3018(4) 0.8157(3) 0.1772(3) 0.0286(10) Uani 1 1 d . . . . .
H27 H -0.3665 0.8137 0.2075 0.034 Uiso 1 1 calc R U . . .
C28 C -0.3086(4) 0.8769(3) 0.1148(3) 0.0272(9) Uani 1 1 d . . . . .
H28 H -0.3783 0.9162 0.1018 0.033 Uiso 1 1 calc R U . . .
C29 C -0.2140(4) 0.8812(3) 0.0713(2) 0.0250(9) Uani 1 1 d . . . . .
H29 H -0.2187 0.9231 0.0282 0.030 Uiso 1 1 calc R U . . .
C30 C -0.1117(4) 0.8238(3) 0.0908(2) 0.0220(8) Uani 1 1 d . . . . .
H30 H -0.0462 0.8275 0.0614 0.026 Uiso 1 1 calc R U . . .
C31 C 0.1276(4) 0.7382(3) 0.1677(2) 0.0212(8) Uani 1 1 d . . . . .
C32 C 0.1787(4) 0.7269(3) 0.0985(2) 0.0240(9) Uani 1 1 d . . . . .
H32 H 0.1365 0.6906 0.0553 0.029 Uiso 1 1 calc R U . . .
C33 C 0.2902(4) 0.7679(3) 0.0922(3) 0.0299(10) Uani 1 1 d . . . . .
H33 H 0.3237 0.7596 0.0449 0.036 Uiso 1 1 calc R U . . .
C34 C 0.3527(4) 0.8207(3) 0.1545(3) 0.0288(10) Uani 1 1 d . . . . .
H34 H 0.4286 0.8494 0.1497 0.035 Uiso 1 1 calc R U . . .
C35 C 0.3047(4) 0.8319(3) 0.2240(3) 0.0336(10) Uani 1 1 d . . . . .
H35 H 0.3479 0.8680 0.2670 0.040 Uiso 1 1 calc R U . . .
C36 C 0.1929(4) 0.7901(3) 0.2307(3) 0.0274(9) Uani 1 1 d . . . . .
H36 H 0.1610 0.7971 0.2789 0.033 Uiso 1 1 calc R U . . .
C37 C 0.2807(3) 0.5378(3) 0.2429(2) 0.0242(9) Uani 1 1 d . . . . .
H37A H 0.3616 0.5528 0.2767 0.036 Uiso 1 1 calc R U . . .
H37B H 0.2585 0.5836 0.2007 0.036 Uiso 1 1 calc R U . . .
H37C H 0.2858 0.4786 0.2178 0.036 Uiso 1 1 calc R U . . .
C38 C 0.3077(4) 0.5462(4) 0.4404(3) 0.0377(12) Uani 1 1 d . . . . .
H38A H 0.3815 0.5573 0.4169 0.057 Uiso 1 1 calc R U . . .
H38B H 0.3191 0.4901 0.4718 0.057 Uiso 1 1 calc R U . . .
H38C H 0.2963 0.5965 0.4760 0.057 Uiso 1 1 calc R U . . .
C39 C 0.0468(4) 0.5291(3) 0.4682(2) 0.0277(10) Uani 1 1 d . . . . .
C40 C -0.0148(4) 0.5610(3) 0.5762(2) 0.0270(9) Uani 1 1 d . . . . .
C41 C 0.0480(4) 0.4805(3) 0.5866(2) 0.0228(9) Uani 1 1 d . . . . .
C42 C 0.0653(5) 0.4322(4) 0.6583(3) 0.0347(11) Uani 1 1 d . . . . .
H42 H 0.1092 0.3766 0.6651 0.042 Uiso 1 1 calc R U . . .
C43 C 0.0145(5) 0.4703(4) 0.7189(3) 0.0365(12) Uani 1 1 d . . . . .
H43 H 0.0240 0.4403 0.7695 0.044 Uiso 1 1 calc R U . . .
C44 C -0.0496(5) 0.5509(4) 0.7084(3) 0.0385(12) Uani 1 1 d . . . . .
H44 H -0.0835 0.5740 0.7520 0.046 Uiso 1 1 calc R U . . .
C45 C -0.0667(5) 0.5996(4) 0.6368(3) 0.0375(11) Uani 1 1 d . . . . .
H45 H -0.1107 0.6552 0.6299 0.045 Uiso 1 1 calc R U . . .
C46 C 0.3151(5) 0.1792(3) 0.5663(3) 0.0338(10) Uani 1 1 d . . . . .
H46 H 0.2551 0.1412 0.5894 0.041 Uiso 1 1 calc R U . . .
C47 C 0.7442(5) 0.3753(4) 0.4754(3) 0.0415(12) Uani 1 1 d . . . . .
H47 H 0.7854 0.4315 0.4608 0.050 Uiso 1 1 calc R U . . .
C48 C 0.6181(4) 0.5618(4) 0.0873(3) 0.0304(10) Uani 1 1 d . . . . .
H48 H 0.7059 0.5590 0.1180 0.036 Uiso 1 1 calc R U . . .
C49 C 0.3739(4) 0.5348(3) 0.7201(3) 0.0319(10) Uani 1 1 d . . . . .
H49 H 0.3053 0.5166 0.7482 0.038 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
Se1 C1 1.831(4) . ?
Cl1 C48 1.744(4) . ?
Cl2 C48 1.771(5) . ?
Cl3 C48 1.764(5) . ?
Cl4 C47 1.756(6) . ?
Cl5 C47 1.760(5) . ?
Cl6 C47 1.744(5) . ?
Cl7 C46 1.747(5) . ?
Cl8 C46 1.751(5) . ?
Cl9 C46 1.763(5) . ?
Cl10 C49 1.749(5) . ?
Cl11 C49 1.753(5) . ?
Cl12 C49 1.770(4) . ?
N1 C1 1.357(5) . ?
N1 C2 1.408(5) . ?
N1 C4 1.450(4) . ?
N2 C1 1.369(5) . ?
N2 C39 1.397(5) . ?
N2 C3 1.407(5) . ?
N3 C39 1.311(6) . ?
N3 C41 1.395(5) . ?
O1 C39 1.301(6) . ?
O1 C40 1.415(5) . ?
C2 C3 1.338(5) . ?
C2 C37 1.491(5) . ?
C3 C38 1.495(5) . ?
C4 C5 1.386(6) . ?
C4 C9 1.398(6) . ?
C5 C6 1.398(5) . ?
C5 C10 1.533(6) . ?
C6 C7 1.399(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.385(6) . ?
C7 C23 1.508(5) . ?
C8 C9 1.405(5) . ?
C8 H8 0.9500 . ?
C9 C24 1.517(6) . ?
C10 C17 1.512(6) . ?
C10 C11 1.530(6) . ?
C10 H10 1.0000 . ?
C11 C12 1.387(6) . ?
C11 C16 1.397(6) . ?
C12 C13 1.392(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.388(6) . ?
C17 C22 1.406(6) . ?
C18 C19 1.385(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.377(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.395(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.396(6) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.525(6) . ?
C24 C31 1.526(6) . ?
C24 H24 1.0000 . ?
C25 C30 1.393(6) . ?
C25 C26 1.404(6) . ?
C26 C27 1.379(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.392(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.392(6) . ?
C31 C32 1.399(6) . ?
C32 C33 1.384(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.380(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.383(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.395(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C40 C41 1.371(6) . ?
C40 C45 1.387(6) . ?
C41 C42 1.387(6) . ?
C42 C43 1.376(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.380(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.388(7) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 H46 1.0000 . ?
C47 H47 1.0000 . ?
C48 H48 1.0000 . ?
C49 H49 1.0000 . ?

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
C1 N1 C2 111.2(3) . . ?
C1 N1 C4 123.0(3) . . ?
C2 N1 C4 125.9(3) . . ?
C1 N2 C39 124.5(3) . . ?
C1 N2 C3 110.7(3) . . ?
C39 N2 C3 124.7(3) . . ?
C39 N3 C41 103.1(3) . . ?
C39 O1 C40 102.2(4) . . ?
N1 C1 N2 104.4(3) . . ?
N1 C1 Se1 127.2(3) . . ?
N2 C1 Se1 128.4(3) . . ?
C3 C2 N1 106.8(3) . . ?
C3 C2 C37 130.3(4) . . ?
N1 C2 C37 122.9(3) . . ?
C2 C3 N2 107.0(3) . . ?
C2 C3 C38 131.3(4) . . ?
N2 C3 C38 121.7(3) . . ?
C5 C4 C9 123.3(3) . . ?
C5 C4 N1 119.0(4) . . ?
C9 C4 N1 117.7(4) . . ?
C4 C5 C6 118.0(4) . . ?
C4 C5 C10 120.3(3) . . ?
C6 C5 C10 121.7(4) . . ?
C5 C6 C7 120.8(4) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C8 C7 C6 119.2(3) . . ?
C8 C7 C23 121.0(4) . . ?
C6 C7 C23 119.8(4) . . ?
C7 C8 C9 122.0(4) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C4 C9 C8 116.6(4) . . ?
C4 C9 C24 121.5(3) . . ?
C8 C9 C24 121.9(4) . . ?
C17 C10 C11 114.2(3) . . ?
C17 C10 C5 111.1(3) . . ?
C11 C10 C5 112.7(3) . . ?
C17 C10 H10 106.0 . . ?
C11 C10 H10 106.0 . . ?
C5 C10 H10 106.0 . . ?
C12 C11 C16 118.4(4) . . ?
C12 C11 C10 123.0(4) . . ?
C16 C11 C10 118.6(4) . . ?
C11 C12 C13 120.5(4) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 120.7(4) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 119.1(4) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C16 C15 C14 120.3(4) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C11 121.0(4) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
C18 C17 C22 118.3(4) . . ?
C18 C17 C10 120.9(4) . . ?
C22 C17 C10 120.9(4) . . ?
C19 C18 C17 120.9(4) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C18 120.9(4) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 119.4(4) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C20 C21 C22 119.8(4) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C21 C22 C17 120.6(4) . . ?
C21 C22 H22 119.7 . . ?
C17 C22 H22 119.7 . . ?
C7 C23 H23A 109.5 . . ?
C7 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C7 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C9 C24 C25 111.5(3) . . ?
C9 C24 C31 114.4(3) . . ?
C25 C24 C31 111.5(3) . . ?
C9 C24 H24 106.3 . . ?
C25 C24 H24 106.3 . . ?
C31 C24 H24 106.3 . . ?
C30 C25 C26 118.4(4) . . ?
C30 C25 C24 123.5(4) . . ?
C26 C25 C24 118.1(4) . . ?
C27 C26 C25 120.3(4) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 120.7(4) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C29 C28 C27 120.0(4) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 119.8(4) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C25 120.8(4) . . ?
C29 C30 H30 119.6 . . ?
C25 C30 H30 119.6 . . ?
C36 C31 C32 118.3(4) . . ?
C36 C31 C24 119.0(4) . . ?
C32 C31 C24 122.7(4) . . ?
C33 C32 C31 120.8(4) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C34 C33 C32 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 120.0(4) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C36 119.9(4) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C31 C36 C35 120.7(4) . . ?
C31 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C2 C37 H37A 109.5 . . ?
C2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C3 C38 H38A 109.5 . . ?
C3 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C3 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O1 C39 N3 118.4(3) . . ?
O1 C39 N2 122.3(4) . . ?
N3 C39 N2 119.1(4) . . ?
C41 C40 C45 122.1(4) . . ?
C41 C40 O1 108.3(4) . . ?
C45 C40 O1 129.6(4) . . ?
C40 C41 C42 122.7(4) . . ?
C40 C41 N3 107.9(4) . . ?
C42 C41 N3 129.3(4) . . ?
C43 C42 C41 115.5(5) . . ?
C43 C42 H42 122.3 . . ?
C41 C42 H42 122.3 . . ?
C42 C43 C44 121.9(4) . . ?
C42 C43 H43 119.0 . . ?
C44 C43 H43 119.0 . . ?
C43 C44 C45 122.8(4) . . ?
C43 C44 H44 118.6 . . ?
C45 C44 H44 118.6 . . ?
C40 C45 C44 115.0(5) . . ?
C40 C45 H45 122.5 . . ?
C44 C45 H45 122.5 . . ?
Cl7 C46 Cl8 111.4(3) . . ?
Cl7 C46 Cl9 110.3(3) . . ?
Cl8 C46 Cl9 110.6(3) . . ?
Cl7 C46 H46 108.1 . . ?
Cl8 C46 H46 108.1 . . ?
Cl9 C46 H46 108.1 . . ?
Cl6 C47 Cl4 109.9(3) . . ?
Cl6 C47 Cl5 111.4(3) . . ?
Cl4 C47 Cl5 111.6(3) . . ?
Cl6 C47 H47 108.0 . . ?
Cl4 C47 H47 108.0 . . ?
Cl5 C47 H47 108.0 . . ?
Cl1 C48 Cl3 110.3(3) . . ?
Cl1 C48 Cl2 110.8(3) . . ?
Cl3 C48 Cl2 109.8(2) . . ?
Cl1 C48 H48 108.6 . . ?
Cl3 C48 H48 108.6 . . ?
Cl2 C48 H48 108.6 . . ?
Cl10 C49 Cl11 111.0(2) . . ?
Cl10 C49 Cl12 110.3(2) . . ?
Cl11 C49 Cl12 111.2(3) . . ?
Cl10 C49 H49 108.0 . . ?
Cl11 C49 H49 108.0 . . ?
Cl12 C49 H49 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 N2 0.3(5) . . . . ?
C4 N1 C1 N2 -178.8(4) . . . . ?
C2 N1 C1 Se1 -178.9(3) . . . . ?
C4 N1 C1 Se1 2.0(6) . . . . ?
C39 N2 C1 N1 -175.8(4) . . . . ?
C3 N2 C1 N1 -0.6(5) . . . . ?
C39 N2 C1 Se1 3.4(7) . . . . ?
C3 N2 C1 Se1 178.6(3) . . . . ?
C1 N1 C2 C3 0.2(5) . . . . ?
C4 N1 C2 C3 179.2(4) . . . . ?
C1 N1 C2 C37 179.7(4) . . . . ?
C4 N1 C2 C37 -1.3(6) . . . . ?
N1 C2 C3 N2 -0.5(5) . . . . ?
C37 C2 C3 N2 -180.0(4) . . . . ?
N1 C2 C3 C38 -179.4(5) . . . . ?
C37 C2 C3 C38 1.1(9) . . . . ?
C1 N2 C3 C2 0.7(5) . . . . ?
C39 N2 C3 C2 175.9(4) . . . . ?
C1 N2 C3 C38 179.8(4) . . . . ?
C39 N2 C3 C38 -5.0(7) . . . . ?
C1 N1 C4 C5 -83.7(5) . . . . ?
C2 N1 C4 C5 97.4(5) . . . . ?
C1 N1 C4 C9 94.9(5) . . . . ?
C2 N1 C4 C9 -84.0(5) . . . . ?
C9 C4 C5 C6 2.7(5) . . . . ?
N1 C4 C5 C6 -178.8(3) . . . . ?
C9 C4 C5 C10 -177.7(4) . . . . ?
N1 C4 C5 C10 0.8(5) . . . . ?
C4 C5 C6 C7 -0.3(5) . . . . ?
C10 C5 C6 C7 -179.9(3) . . . . ?
C5 C6 C7 C8 -2.0(5) . . . . ?
C5 C6 C7 C23 -179.9(3) . . . . ?
C6 C7 C8 C9 2.0(5) . . . . ?
C23 C7 C8 C9 179.9(3) . . . . ?
C5 C4 C9 C8 -2.7(5) . . . . ?
N1 C4 C9 C8 178.8(3) . . . . ?
C5 C4 C9 C24 175.9(4) . . . . ?
N1 C4 C9 C24 -2.6(5) . . . . ?
C7 C8 C9 C4 0.2(5) . . . . ?
C7 C8 C9 C24 -178.3(3) . . . . ?
C4 C5 C10 C17 -78.0(4) . . . . ?
C6 C5 C10 C17 101.6(4) . . . . ?
C4 C5 C10 C11 152.3(3) . . . . ?
C6 C5 C10 C11 -28.1(5) . . . . ?
C17 C10 C11 C12 -14.3(5) . . . . ?
C5 C10 C11 C12 113.7(4) . . . . ?
C17 C10 C11 C16 164.4(4) . . . . ?
C5 C10 C11 C16 -67.6(5) . . . . ?
C16 C11 C12 C13 -0.1(6) . . . . ?
C10 C11 C12 C13 178.6(4) . . . . ?
C11 C12 C13 C14 0.2(6) . . . . ?
C12 C13 C14 C15 0.2(7) . . . . ?
C13 C14 C15 C16 -0.7(7) . . . . ?
C14 C15 C16 C11 0.9(7) . . . . ?
C12 C11 C16 C15 -0.4(6) . . . . ?
C10 C11 C16 C15 -179.2(4) . . . . ?
C11 C10 C17 C18 -101.2(5) . . . . ?
C5 C10 C17 C18 130.0(4) . . . . ?
C11 C10 C17 C22 80.1(5) . . . . ?
C5 C10 C17 C22 -48.7(5) . . . . ?
C22 C17 C18 C19 -0.6(7) . . . . ?
C10 C17 C18 C19 -179.3(4) . . . . ?
C17 C18 C19 C20 0.8(8) . . . . ?
C18 C19 C20 C21 -0.9(8) . . . . ?
C19 C20 C21 C22 0.8(8) . . . . ?
C20 C21 C22 C17 -0.6(7) . . . . ?
C18 C17 C22 C21 0.5(7) . . . . ?
C10 C17 C22 C21 179.2(4) . . . . ?
C4 C9 C24 C25 -133.4(4) . . . . ?
C8 C9 C24 C25 45.0(5) . . . . ?
C4 C9 C24 C31 98.9(4) . . . . ?
C8 C9 C24 C31 -82.7(5) . . . . ?
C9 C24 C25 C30 -93.9(4) . . . . ?
C31 C24 C25 C30 35.4(5) . . . . ?
C9 C24 C25 C26 85.6(4) . . . . ?
C31 C24 C25 C26 -145.1(4) . . . . ?
C30 C25 C26 C27 -0.9(6) . . . . ?
C24 C25 C26 C27 179.5(4) . . . . ?
C25 C26 C27 C28 1.6(7) . . . . ?
C26 C27 C28 C29 -1.0(7) . . . . ?
C27 C28 C29 C30 -0.3(7) . . . . ?
C28 C29 C30 C25 1.0(6) . . . . ?
C26 C25 C30 C29 -0.4(6) . . . . ?
C24 C25 C30 C29 179.1(4) . . . . ?
C9 C24 C31 C36 -147.5(4) . . . . ?
C25 C24 C31 C36 84.9(5) . . . . ?
C9 C24 C31 C32 32.1(5) . . . . ?
C25 C24 C31 C32 -95.6(5) . . . . ?
C36 C31 C32 C33 -1.4(6) . . . . ?
C24 C31 C32 C33 179.0(4) . . . . ?
C31 C32 C33 C34 0.1(7) . . . . ?
C32 C33 C34 C35 0.8(7) . . . . ?
C33 C34 C35 C36 -0.3(7) . . . . ?
C32 C31 C36 C35 1.9(7) . . . . ?
C24 C31 C36 C35 -178.5(4) . . . . ?
C34 C35 C36 C31 -1.1(7) . . . . ?
C40 O1 C39 N3 -1.6(5) . . . . ?
C40 O1 C39 N2 -178.0(4) . . . . ?
C41 N3 C39 O1 1.3(5) . . . . ?
C41 N3 C39 N2 177.8(4) . . . . ?
C1 N2 C39 O1 -70.1(6) . . . . ?
C3 N2 C39 O1 115.4(5) . . . . ?
C1 N2 C39 N3 113.6(5) . . . . ?
C3 N2 C39 N3 -61.0(6) . . . . ?
C39 O1 C40 C41 1.2(5) . . . . ?
C39 O1 C40 C45 -179.5(5) . . . . ?
C45 C40 C41 C42 -0.6(7) . . . . ?
O1 C40 C41 C42 178.7(4) . . . . ?
C45 C40 C41 N3 -179.9(4) . . . . ?
O1 C40 C41 N3 -0.6(5) . . . . ?
C39 N3 C41 C40 -0.3(4) . . . . ?
C39 N3 C41 C42 -179.6(5) . . . . ?
C40 C41 C42 C43 0.2(7) . . . . ?
N3 C41 C42 C43 179.4(4) . . . . ?
C41 C42 C43 C44 0.3(7) . . . . ?
C42 C43 C44 C45 -0.6(8) . . . . ?
C41 C40 C45 C44 0.3(7) . . . . ?
O1 C40 C45 C44 -178.9(5) . . . . ?
C43 C44 C45 C40 0.3(7) . . . . ?

_refine_diff_density_max         0.545
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.058

