# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

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

data_mo_dl011f1_kaleta
_database_code_depnum_ccdc_archive 'CCDC 2457321'
loop_
_audit_author_name
_audit_author_address
'Ivana Cisarova'
;Charles Univerzity
Czech Republic
;
_audit_update_record             
;
2025-06-06 deposited with the CCDC.	2026-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C26 H32 N Si), C2 H3 N, 2(Cl)'
_chemical_formula_sum            'C54 H67 Cl2 N3 Si2'
_chemical_formula_weight         885.18
_chemical_compound_source        'synthesized by the authors'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.5011(4)
_cell_length_b                   36.2781(14)
_cell_length_c                   13.3571(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.8450(10)
_cell_angle_gamma                90
_cell_volume                     5085.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9248
_cell_measurement_theta_min      2.2456
_cell_measurement_theta_max      27.4619

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_F_000             1896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    0.212
_shelx_estimated_absorpt_T_min   0.956
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for single-crystal
 structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS  micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTONIII CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            112258
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.894
_diffrn_reflns_theta_max         27.506
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11693
_reflns_number_gt                10426
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service vV6.2.15'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0504P)²+2.8947P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11693
_refine_ls_number_parameters     557
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.1050
_refine_ls_wR_factor_gt          0.1008
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.003
_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
Cl1 Cl 0.77479(3) 0.81081(2) 0.46505(2) 0.02411(8) Uani 1 1 d . . . . .
Cl2 Cl 1.23406(3) 0.81438(2) 0.93000(2) 0.02485(8) Uani 1 1 d . . . . .
C1A C 0.86389(12) 0.82500(3) 0.77798(9) 0.0188(2) Uani 1 1 d . . . . .
C2A C 0.73046(14) 0.83364(4) 0.73503(11) 0.0277(3) Uani 1 1 d . . . . .
H2AA H 0.666946 0.817702 0.767007 0.033 Uiso 1 1 calc R U . . .
H2AB H 0.726644 0.828772 0.662065 0.033 Uiso 1 1 calc R U . . .
C3A C 0.69993(15) 0.87452(4) 0.75504(12) 0.0327(3) Uani 1 1 d . . . . .
H3A H 0.613168 0.880480 0.726479 0.039 Uiso 1 1 calc R U . . .
C4A C 0.79876(19) 0.89853(4) 0.70505(13) 0.0424(4) Uani 1 1 d . . . . .
H4AA H 0.778718 0.924869 0.715864 0.051 Uiso 1 1 calc R U . . .
H4AB H 0.796353 0.893815 0.632008 0.051 Uiso 1 1 calc R U . . .
C5A C 0.93173(17) 0.88995(4) 0.74892(15) 0.0401(4) Uani 1 1 d . . . . .
H5A H 0.995712 0.906113 0.716640 0.048 Uiso 1 1 calc R U . . .
C6A C 0.93520(17) 0.89689(4) 0.86139(15) 0.0423(4) Uani 1 1 d . . . . .
H6AA H 1.021046 0.891115 0.889969 0.051 Uiso 1 1 calc R U . . .
H6AB H 0.917046 0.923180 0.874712 0.051 Uiso 1 1 calc R U . . .
C7A C 0.83668(16) 0.87288(4) 0.91030(11) 0.0330(3) Uani 1 1 d . . . . .
H7A H 0.839440 0.877599 0.984097 0.040 Uiso 1 1 calc R U . . .
C8A C 0.86843(16) 0.83211(4) 0.89123(10) 0.0287(3) Uani 1 1 d . . . . .
H8AA H 0.954390 0.826320 0.919561 0.034 Uiso 1 1 calc R U . . .
H8AB H 0.806004 0.816092 0.924220 0.034 Uiso 1 1 calc R U . . .
C9A C 0.70381(16) 0.88175(4) 0.86785(12) 0.0343(3) Uani 1 1 d . . . . .
H9AA H 0.683115 0.907899 0.880983 0.041 Uiso 1 1 calc R U . . .
H9AB H 0.639955 0.866149 0.900583 0.041 Uiso 1 1 calc R U . . .
C10A C 0.96288(15) 0.84920(4) 0.72766(12) 0.0313(3) Uani 1 1 d . . . . .
H10A H 0.960515 0.844671 0.654530 0.038 Uiso 1 1 calc R U . . .
H10B H 1.049352 0.843186 0.754549 0.038 Uiso 1 1 calc R U . . .
N11A N 0.89822(10) 0.78491(3) 0.75755(8) 0.0179(2) Uani 1 1 d . . . . .
C12A C 0.83812(12) 0.76564(4) 0.68389(10) 0.0211(2) Uani 1 1 d . . . . .
H12A H 0.771778 0.777120 0.645221 0.025 Uiso 1 1 calc R U . . .
C13A C 0.87044(13) 0.72976(4) 0.66331(10) 0.0220(3) Uani 1 1 d . . . . .
H13A H 0.827448 0.717048 0.610013 0.026 Uiso 1 1 calc R U . . .
C14A C 0.96596(12) 0.71180(3) 0.72003(9) 0.0184(2) Uani 1 1 d . . . . .
C15A C 1.02962(12) 0.73283(3) 0.79393(9) 0.0197(2) Uani 1 1 d . . . . .
H15A H 1.097253 0.722127 0.832921 0.024 Uiso 1 1 calc R U . . .
C16A C 0.99513(12) 0.76883(4) 0.81058(9) 0.0203(2) Uani 1 1 d . . . . .
H16A H 1.040362 0.782721 0.860433 0.024 Uiso 1 1 calc R U . . .
C17A C 0.99873(11) 0.67282(3) 0.70158(9) 0.0183(2) Uani 1 1 d . . . . .
C18A C 0.96703(13) 0.65609(4) 0.60973(10) 0.0236(3) Uani 1 1 d . . . . .
H18A H 0.924076 0.669901 0.558514 0.028 Uiso 1 1 calc R U . . .
C19A C 0.99785(13) 0.61956(4) 0.59299(10) 0.0251(3) Uani 1 1 d . . . . .
H19A H 0.976663 0.608572 0.530073 0.030 Uiso 1 1 calc R U . . .
C20A C 1.05996(12) 0.59865(4) 0.66789(10) 0.0219(3) Uani 1 1 d . . . . .
C21A C 1.08914(12) 0.61518(4) 0.76043(10) 0.0208(2) Uani 1 1 d . . . . .
H21A H 1.129152 0.601118 0.812549 0.025 Uiso 1 1 calc R U . . .
C22A C 1.06014(12) 0.65187(3) 0.77662(9) 0.0187(2) Uani 1 1 d . . . . .
H22A H 1.082148 0.662936 0.839276 0.022 Uiso 1 1 calc R U . . .
C23A C 1.09870(14) 0.56139(4) 0.64851(11) 0.0264(3) Uani 1 1 d . . . . .
C24A C 1.13673(15) 0.53087(4) 0.63120(12) 0.0321(3) Uani 1 1 d . . . . .
C26A C 1.0896(2) 0.44906(5) 0.62518(17) 0.0520(5) Uani 1 1 d . . . . .
H26A H 1.128365 0.425020 0.612312 0.078 Uiso 1 1 calc R U . . .
H26B H 1.016000 0.452689 0.579277 0.078 Uiso 1 1 calc R U . . .
H26C H 1.061811 0.449964 0.694472 0.078 Uiso 1 1 calc R U . . .
C27A C 1.2548(3) 0.48617(7) 0.4728(2) 0.0906(11) Uani 1 1 d . . . . .
H27D H 1.293009 0.462401 0.456128 0.136 Uiso 1 1 calc R U . . .
H27E H 1.316873 0.505907 0.463078 0.136 Uiso 1 1 calc R U . . .
H27F H 1.179425 0.490457 0.429117 0.136 Uiso 1 1 calc R U . . .
C28A C 1.3436(2) 0.47962(6) 0.6959(2) 0.0784(9) Uani 1 1 d . . . . .
H28D H 1.381620 0.455243 0.686607 0.118 Uiso 1 1 calc R U . . .
H28E H 1.313450 0.481698 0.764397 0.118 Uiso 1 1 calc R U . . .
H28F H 1.407565 0.498701 0.684603 0.118 Uiso 1 1 calc R U . . .
C1B C 0.52115(12) 0.66467(3) 0.72216(9) 0.0185(2) Uani 1 1 d . . . . .
C2B C 0.39543(13) 0.64319(4) 0.72317(11) 0.0238(3) Uani 1 1 d . . . . .
H2BA H 0.352790 0.644003 0.656015 0.029 Uiso 1 1 calc R U . . .
H2BB H 0.337808 0.654417 0.771846 0.029 Uiso 1 1 calc R U . . .
C3B C 0.42449(14) 0.60289(4) 0.75286(12) 0.0283(3) Uani 1 1 d . . . . .
H3B H 0.343103 0.588592 0.753566 0.034 Uiso 1 1 calc R U . . .
C4B C 0.48754(15) 0.60250(4) 0.85757(12) 0.0310(3) Uani 1 1 d . . . . .
H4BA H 0.503646 0.576749 0.878978 0.037 Uiso 1 1 calc R U . . .
H4BB H 0.430159 0.614042 0.905896 0.037 Uiso 1 1 calc R U . . .
C5B C 0.61342(14) 0.62372(4) 0.85642(11) 0.0282(3) Uani 1 1 d . . . . .
H5B H 0.655059 0.623089 0.924793 0.034 Uiso 1 1 calc R U . . .
C6B C 0.70247(14) 0.60636(4) 0.78121(12) 0.0299(3) Uani 1 1 d . . . . .
H6BA H 0.783732 0.620184 0.780885 0.036 Uiso 1 1 calc R U . . .
H6BB H 0.721496 0.580555 0.800652 0.036 Uiso 1 1 calc R U . . .
C7B C 0.63839(14) 0.60729(4) 0.67696(11) 0.0272(3) Uani 1 1 d . . . . .
H7B H 0.696477 0.595994 0.627621 0.033 Uiso 1 1 calc R U . . .
C8B C 0.60985(13) 0.64739(4) 0.64658(10) 0.0238(3) Uani 1 1 d . . . . .
H8BA H 0.690275 0.661585 0.644993 0.029 Uiso 1 1 calc R U . . .
H8BB H 0.568982 0.648028 0.578769 0.029 Uiso 1 1 calc R U . . .
C9B C 0.58577(13) 0.66394(4) 0.82655(10) 0.0237(3) Uani 1 1 d . . . . .
H9BA H 0.529433 0.675447 0.875699 0.028 Uiso 1 1 calc R U . . .
H9BB H 0.666327 0.678112 0.826145 0.028 Uiso 1 1 calc R U . . .
C10B C 0.51344(15) 0.58549(4) 0.67738(12) 0.0305(3) Uani 1 1 d . . . . .
H10C H 0.531024 0.559529 0.696020 0.037 Uiso 1 1 calc R U . . .
H10D H 0.472305 0.585811 0.609649 0.037 Uiso 1 1 calc R U . . .
N11B N 0.49237(10) 0.70474(3) 0.69527(8) 0.0184(2) Uani 1 1 d . . . . .
C12B C 0.41840(13) 0.72490(4) 0.75628(10) 0.0218(3) Uani 1 1 d . . . . .
H12B H 0.383804 0.713487 0.813360 0.026 Uiso 1 1 calc R U . . .
C13B C 0.39234(13) 0.76143(4) 0.73743(10) 0.0222(3) Uani 1 1 d . . . . .
H13B H 0.340380 0.774842 0.781553 0.027 Uiso 1 1 calc R U . . .
C14B C 0.44183(12) 0.77914(3) 0.65350(9) 0.0190(2) Uani 1 1 d . . . . .
C15B C 0.51775(12) 0.75753(3) 0.59224(9) 0.0199(2) Uani 1 1 d . . . . .
H15B H 0.553673 0.768256 0.534731 0.024 Uiso 1 1 calc R U . . .
C16B C 0.54122(12) 0.72098(3) 0.61397(9) 0.0190(2) Uani 1 1 d . . . . .
H16B H 0.592744 0.706928 0.570967 0.023 Uiso 1 1 calc R U . . .
C17B C 0.41403(12) 0.81829(3) 0.62945(9) 0.0193(2) Uani 1 1 d . . . . .
C18B C 0.34415(15) 0.84051(4) 0.69286(10) 0.0271(3) Uani 1 1 d . . . . .
H18B H 0.317390 0.830862 0.754872 0.033 Uiso 1 1 calc R U . . .
C19B C 0.31313(15) 0.87651(4) 0.66664(11) 0.0285(3) Uani 1 1 d . . . . .
H19B H 0.264488 0.891067 0.710519 0.034 Uiso 1 1 calc R U . . .
C20B C 0.35240(13) 0.89155(4) 0.57691(10) 0.0223(3) Uani 1 1 d . . . . .
C21B C 0.42525(19) 0.86973(5) 0.51542(13) 0.0417(4) Uani 1 1 d . . . . .
H21B H 0.454817 0.879648 0.454588 0.050 Uiso 1 1 calc R U . . .
C22B C 0.45545(18) 0.83385(4) 0.54118(12) 0.0399(4) Uani 1 1 d . . . . .
H22B H 0.505493 0.819523 0.497738 0.048 Uiso 1 1 calc R U . . .
C23B C 0.31923(14) 0.92825(4) 0.54454(10) 0.0253(3) Uani 1 1 d . . . . .
C24B C 0.29536(15) 0.95827(4) 0.51017(11) 0.0291(3) Uani 1 1 d . . . . .
C26B C 0.11051(16) 1.00365(5) 0.38431(15) 0.0399(4) Uani 1 1 d . . . . .
H26D H 0.085115 1.029087 0.369161 0.060 Uiso 1 1 calc R U . . .
H26E H 0.047870 0.992323 0.427613 0.060 Uiso 1 1 calc R U . . .
H26F H 0.114637 0.989592 0.321844 0.060 Uiso 1 1 calc R U . . .
C27B C 0.2803(2) 1.03984(5) 0.54713(15) 0.0485(5) Uani 1 1 d . . . . .
H27A H 0.265069 1.064000 0.516169 0.073 Uiso 1 1 calc R U . . .
H27B H 0.365385 1.039463 0.579534 0.073 Uiso 1 1 calc R U . . .
H27C H 0.216093 1.035257 0.597268 0.073 Uiso 1 1 calc R U . . .
C28B C 0.39574(18) 1.00915(5) 0.35614(15) 0.0464(4) Uani 1 1 d . . . . .
H28A H 0.379312 1.031577 0.316905 0.070 Uiso 1 1 calc R U . . .
H28B H 0.395274 0.987762 0.311329 0.070 Uiso 1 1 calc R U . . .
H28C H 0.479057 1.011089 0.390951 0.070 Uiso 1 1 calc R U . . .
Si25 Si 1.20731(5) 0.48570(2) 0.60543(4) 0.03794(12) Uani 1 1 d . . . . .
Si27 Si 0.26983(4) 1.00353(2) 0.44949(3) 0.02626(9) Uani 1 1 d . . . . .
C1S C 0.60772(17) 0.71419(6) 1.04934(13) 0.0430(4) Uani 1 1 d . . . . .
H1SA H 0.620788 0.726744 1.113812 0.065 Uiso 1 1 calc R U . . .
H1SB H 0.648401 0.689882 1.052377 0.065 Uiso 1 1 calc R U . . .
H1SC H 0.516220 0.711239 1.034810 0.065 Uiso 1 1 calc R U . . .
C2S C 0.6639(2) 0.73605(6) 0.97050(16) 0.0544(5) Uani 1 1 d . . . . .
N3S N 0.7088(3) 0.75122(7) 0.9082(2) 0.1043(10) 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
C1A N11A 1.5249(15) . ?
C1A C2A 1.5294(18) . ?
C1A C10A 1.5323(19) . ?
C1A C8A 1.5338(18) . ?
C2A C3A 1.5422(19) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.525(3) . ?
C3A C9A 1.529(2) . ?
C3A H3A 1.0000 . ?
C4A C5A 1.529(3) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C5A C6A 1.523(3) . ?
C5A C10A 1.542(2) . ?
C5A H5A 1.0000 . ?
C6A C7A 1.516(3) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C7A C9A 1.523(2) . ?
C7A C8A 1.5394(19) . ?
C7A H7A 1.0000 . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
N11A C12A 1.3473(16) . ?
N11A C16A 1.3533(16) . ?
C12A C13A 1.3752(18) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.3986(17) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.4002(17) . ?
C14A C17A 1.4779(17) . ?
C15A C16A 1.3755(18) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C17A C22A 1.3986(17) . ?
C17A C18A 1.3992(18) . ?
C18A C19A 1.3842(18) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.4000(19) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.3990(18) . ?
C20A C23A 1.4373(18) . ?
C21A C22A 1.3842(17) . ?
C21A H21A 0.9500 . ?
C22A H22A 0.9500 . ?
C23A C24A 1.202(2) . ?
C24A Si25 1.8354(15) . ?
C26A Si25 1.840(2) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A Si25 1.856(3) . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A Si25 1.856(2) . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C1B N11B 1.5253(15) . ?
C1B C8B 1.5299(17) . ?
C1B C9B 1.5312(18) . ?
C1B C2B 1.5335(18) . ?
C2B C3B 1.5427(19) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C4B 1.528(2) . ?
C3B C10B 1.532(2) . ?
C3B H3B 1.0000 . ?
C4B C5B 1.530(2) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C5B C6B 1.530(2) . ?
C5B C9B 1.5381(19) . ?
C5B H5B 1.0000 . ?
C6B C7B 1.527(2) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C7B C10B 1.532(2) . ?
C7B C8B 1.5372(18) . ?
C7B H7B 1.0000 . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
N11B C16B 1.3511(16) . ?
N11B C12B 1.3575(16) . ?
C12B C13B 1.3749(18) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.4062(17) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.4006(17) . ?
C14B C17B 1.4832(17) . ?
C15B C16B 1.3780(17) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
C17B C22B 1.3895(19) . ?
C17B C18B 1.3947(18) . ?
C18B C19B 1.3884(19) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.3913(19) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.388(2) . ?
C20B C23B 1.4391(18) . ?
C21B C22B 1.381(2) . ?
C21B H21B 0.9500 . ?
C22B H22B 0.9500 . ?
C23B C24B 1.205(2) . ?
C24B Si27 1.8468(15) . ?
C26B Si27 1.8610(17) . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B Si27 1.8545(17) . ?
C27B H27A 0.9800 . ?
C27B H27B 0.9800 . ?
C27B H27C 0.9800 . ?
C28B Si27 1.8576(19) . ?
C28B H28A 0.9800 . ?
C28B H28B 0.9800 . ?
C28B H28C 0.9800 . ?
C1S C2S 1.458(3) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S N3S 1.115(3) . ?

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
N11A C1A C2A 110.33(10) . . ?
N11A C1A C10A 107.48(10) . . ?
C2A C1A C10A 110.14(11) . . ?
N11A C1A C8A 109.68(10) . . ?
C2A C1A C8A 109.54(11) . . ?
C10A C1A C8A 109.65(12) . . ?
C1A C2A C3A 108.98(11) . . ?
C1A C2A H2AA 109.9 . . ?
C3A C2A H2AA 109.9 . . ?
C1A C2A H2AB 109.9 . . ?
C3A C2A H2AB 109.9 . . ?
H2AA C2A H2AB 108.3 . . ?
C4A C3A C9A 109.66(14) . . ?
C4A C3A C2A 108.97(13) . . ?
C9A C3A C2A 109.68(13) . . ?
C4A C3A H3A 109.5 . . ?
C9A C3A H3A 109.5 . . ?
C2A C3A H3A 109.5 . . ?
C3A C4A C5A 109.98(13) . . ?
C3A C4A H4AA 109.7 . . ?
C5A C4A H4AA 109.7 . . ?
C3A C4A H4AB 109.7 . . ?
C5A C4A H4AB 109.7 . . ?
H4AA C4A H4AB 108.2 . . ?
C6A C5A C4A 109.70(14) . . ?
C6A C5A C10A 109.98(14) . . ?
C4A C5A C10A 108.74(14) . . ?
C6A C5A H5A 109.5 . . ?
C4A C5A H5A 109.5 . . ?
C10A C5A H5A 109.5 . . ?
C7A C6A C5A 109.58(13) . . ?
C7A C6A H6AA 109.8 . . ?
C5A C6A H6AA 109.8 . . ?
C7A C6A H6AB 109.8 . . ?
C5A C6A H6AB 109.8 . . ?
H6AA C6A H6AB 108.2 . . ?
C6A C7A C9A 110.36(13) . . ?
C6A C7A C8A 109.04(13) . . ?
C9A C7A C8A 110.01(13) . . ?
C6A C7A H7A 109.1 . . ?
C9A C7A H7A 109.1 . . ?
C8A C7A H7A 109.1 . . ?
C1A C8A C7A 108.95(11) . . ?
C1A C8A H8AA 109.9 . . ?
C7A C8A H8AA 109.9 . . ?
C1A C8A H8AB 109.9 . . ?
C7A C8A H8AB 109.9 . . ?
H8AA C8A H8AB 108.3 . . ?
C7A C9A C3A 109.00(12) . . ?
C7A C9A H9AA 109.9 . . ?
C3A C9A H9AA 109.9 . . ?
C7A C9A H9AB 109.9 . . ?
C3A C9A H9AB 109.9 . . ?
H9AA C9A H9AB 108.3 . . ?
C1A C10A C5A 108.51(12) . . ?
C1A C10A H10A 110.0 . . ?
C5A C10A H10A 110.0 . . ?
C1A C10A H10B 110.0 . . ?
C5A C10A H10B 110.0 . . ?
H10A C10A H10B 108.4 . . ?
C12A N11A C16A 119.02(11) . . ?
C12A N11A C1A 121.18(10) . . ?
C16A N11A C1A 119.71(10) . . ?
N11A C12A C13A 121.63(12) . . ?
N11A C12A H12A 119.2 . . ?
C13A C12A H12A 119.2 . . ?
C12A C13A C14A 120.66(12) . . ?
C12A C13A H13A 119.7 . . ?
C14A C13A H13A 119.7 . . ?
C13A C14A C15A 116.48(11) . . ?
C13A C14A C17A 121.48(11) . . ?
C15A C14A C17A 122.03(11) . . ?
C16A C15A C14A 120.61(11) . . ?
C16A C15A H15A 119.7 . . ?
C14A C15A H15A 119.7 . . ?
N11A C16A C15A 121.48(11) . . ?
N11A C16A H16A 119.3 . . ?
C15A C16A H16A 119.3 . . ?
C22A C17A C18A 118.94(12) . . ?
C22A C17A C14A 120.31(11) . . ?
C18A C17A C14A 120.74(11) . . ?
C19A C18A C17A 120.44(12) . . ?
C19A C18A H18A 119.8 . . ?
C17A C18A H18A 119.8 . . ?
C18A C19A C20A 120.62(12) . . ?
C18A C19A H19A 119.7 . . ?
C20A C19A H19A 119.7 . . ?
C21A C20A C19A 118.87(12) . . ?
C21A C20A C23A 120.47(12) . . ?
C19A C20A C23A 120.59(12) . . ?
C22A C21A C20A 120.48(12) . . ?
C22A C21A H21A 119.8 . . ?
C20A C21A H21A 119.8 . . ?
C21A C22A C17A 120.61(12) . . ?
C21A C22A H22A 119.7 . . ?
C17A C22A H22A 119.7 . . ?
C24A C23A C20A 176.88(16) . . ?
C23A C24A Si25 175.58(14) . . ?
Si25 C26A H26A 109.5 . . ?
Si25 C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
Si25 C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
Si25 C27A H27D 109.5 . . ?
Si25 C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
Si25 C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
Si25 C28A H28D 109.5 . . ?
Si25 C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
Si25 C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
N11B C1B C8B 110.82(10) . . ?
N11B C1B C9B 108.02(10) . . ?
C8B C1B C9B 109.42(11) . . ?
N11B C1B C2B 108.80(10) . . ?
C8B C1B C2B 109.89(11) . . ?
C9B C1B C2B 109.86(11) . . ?
C1B C2B C3B 108.70(11) . . ?
C1B C2B H2BA 109.9 . . ?
C3B C2B H2BA 109.9 . . ?
C1B C2B H2BB 109.9 . . ?
C3B C2B H2BB 109.9 . . ?
H2BA C2B H2BB 108.3 . . ?
C4B C3B C10B 110.06(12) . . ?
C4B C3B C2B 108.68(12) . . ?
C10B C3B C2B 109.94(12) . . ?
C4B C3B H3B 109.4 . . ?
C10B C3B H3B 109.4 . . ?
C2B C3B H3B 109.4 . . ?
C3B C4B C5B 109.59(11) . . ?
C3B C4B H4BA 109.8 . . ?
C5B C4B H4BA 109.8 . . ?
C3B C4B H4BB 109.8 . . ?
C5B C4B H4BB 109.8 . . ?
H4BA C4B H4BB 108.2 . . ?
C6B C5B C4B 110.24(12) . . ?
C6B C5B C9B 109.54(12) . . ?
C4B C5B C9B 108.90(12) . . ?
C6B C5B H5B 109.4 . . ?
C4B C5B H5B 109.4 . . ?
C9B C5B H5B 109.4 . . ?
C7B C6B C5B 109.20(11) . . ?
C7B C6B H6BA 109.8 . . ?
C5B C6B H6BA 109.8 . . ?
C7B C6B H6BB 109.8 . . ?
C5B C6B H6BB 109.8 . . ?
H6BA C6B H6BB 108.3 . . ?
C6B C7B C10B 109.72(12) . . ?
C6B C7B C8B 109.76(12) . . ?
C10B C7B C8B 109.25(12) . . ?
C6B C7B H7B 109.4 . . ?
C10B C7B H7B 109.4 . . ?
C8B C7B H7B 109.4 . . ?
C1B C8B C7B 109.35(11) . . ?
C1B C8B H8BA 109.8 . . ?
C7B C8B H8BA 109.8 . . ?
C1B C8B H8BB 109.8 . . ?
C7B C8B H8BB 109.8 . . ?
H8BA C8B H8BB 108.3 . . ?
C1B C9B C5B 109.08(11) . . ?
C1B C9B H9BA 109.9 . . ?
C5B C9B H9BA 109.9 . . ?
C1B C9B H9BB 109.9 . . ?
C5B C9B H9BB 109.9 . . ?
H9BA C9B H9BB 108.3 . . ?
C7B C10B C3B 109.28(12) . . ?
C7B C10B H10C 109.8 . . ?
C3B C10B H10C 109.8 . . ?
C7B C10B H10D 109.8 . . ?
C3B C10B H10D 109.8 . . ?
H10C C10B H10D 108.3 . . ?
C16B N11B C12B 119.15(11) . . ?
C16B N11B C1B 121.82(10) . . ?
C12B N11B C1B 119.01(10) . . ?
N11B C12B C13B 121.58(12) . . ?
N11B C12B H12B 119.2 . . ?
C13B C12B H12B 119.2 . . ?
C12B C13B C14B 120.66(12) . . ?
C12B C13B H13B 119.7 . . ?
C14B C13B H13B 119.7 . . ?
C15B C14B C13B 116.23(11) . . ?
C15B C14B C17B 121.42(11) . . ?
C13B C14B C17B 122.34(11) . . ?
C16B C15B C14B 121.13(11) . . ?
C16B C15B H15B 119.4 . . ?
C14B C15B H15B 119.4 . . ?
N11B C16B C15B 121.26(11) . . ?
N11B C16B H16B 119.4 . . ?
C15B C16B H16B 119.4 . . ?
C22B C17B C18B 117.77(12) . . ?
C22B C17B C14B 120.52(12) . . ?
C18B C17B C14B 121.70(11) . . ?
C19B C18B C17B 120.94(12) . . ?
C19B C18B H18B 119.5 . . ?
C17B C18B H18B 119.5 . . ?
C18B C19B C20B 120.83(13) . . ?
C18B C19B H19B 119.6 . . ?
C20B C19B H19B 119.6 . . ?
C21B C20B C19B 118.06(12) . . ?
C21B C20B C23B 118.85(13) . . ?
C19B C20B C23B 123.09(13) . . ?
C22B C21B C20B 121.12(14) . . ?
C22B C21B H21B 119.4 . . ?
C20B C21B H21B 119.4 . . ?
C21B C22B C17B 121.24(14) . . ?
C21B C22B H22B 119.4 . . ?
C17B C22B H22B 119.4 . . ?
C24B C23B C20B 174.79(15) . . ?
C23B C24B Si27 174.95(14) . . ?
Si27 C26B H26D 109.5 . . ?
Si27 C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
Si27 C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
Si27 C27B H27A 109.5 . . ?
Si27 C27B H27B 109.5 . . ?
H27A C27B H27B 109.5 . . ?
Si27 C27B H27C 109.5 . . ?
H27A C27B H27C 109.5 . . ?
H27B C27B H27C 109.5 . . ?
Si27 C28B H28A 109.5 . . ?
Si27 C28B H28B 109.5 . . ?
H28A C28B H28B 109.5 . . ?
Si27 C28B H28C 109.5 . . ?
H28A C28B H28C 109.5 . . ?
H28B C28B H28C 109.5 . . ?
C24A Si25 C26A 109.93(9) . . ?
C24A Si25 C27A 107.06(10) . . ?
C26A Si25 C27A 110.23(13) . . ?
C24A Si25 C28A 106.94(9) . . ?
C26A Si25 C28A 109.14(11) . . ?
C27A Si25 C28A 113.44(16) . . ?
C24B Si27 C27B 108.57(8) . . ?
C24B Si27 C28B 107.21(8) . . ?
C27B Si27 C28B 111.50(10) . . ?
C24B Si27 C26B 108.84(7) . . ?
C27B Si27 C26B 111.07(9) . . ?
C28B Si27 C26B 109.53(9) . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
N3S C2S C1S 176.6(3) . . ?

_refine_diff_density_max         1.038
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.047

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

data_cu_dl047c_kaleta
_database_code_depnum_ccdc_archive 'CCDC 2457322'
loop_
_audit_author_name
_audit_author_address
'Ivana Cisarova'
;Charles Univerzity
Czech Republic
;
_audit_update_record             
;
2025-06-06 deposited with the CCDC.	2026-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H31 N4, C H2 Cl2, Cl, H2 O'
_chemical_formula_sum            'C37 H35 Cl3 N4 O'
_chemical_formula_weight         658.04
_chemical_compound_source        'synthesized by the authors'

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

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

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

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

_cell_length_a                   12.2842(4)
_cell_length_b                   16.8227(5)
_cell_length_c                   34.6745(10)
_cell_angle_alpha                77.137(2)
_cell_angle_beta                 82.673(2)
_cell_angle_gamma                74.771(2)
_cell_volume                     6722.3(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9593
_cell_measurement_theta_min      2.6213
_cell_measurement_theta_max      68.2637

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_F_000             2752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.334
_exptl_crystal_size_mid          0.312
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.745
_shelx_estimated_absorpt_T_min   0.461
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.461
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_process_details   
;
 Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for single-crystal
 structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I\mS  micro-focus sealed tube'
_diffrn_radiation_monochromator  'Helios Cu  multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTONIII CMOS'

_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            102635
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.621
_diffrn_reflns_theta_max         68.369
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             24579
_reflns_number_gt                21046
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service v8.5.1.2 Release'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1042P)²+11.1683P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24579
_refine_ls_number_parameters     1649
_refine_ls_number_restraints     1101
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0714
_refine_ls_wR_factor_ref         0.2036
_refine_ls_wR_factor_gt          0.1947
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.036
_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
Cl1 Cl 1.14262(7) 1.08589(5) 0.28100(3) 0.0409(2) Uani 1 1 d . U . . .
Cl2 Cl 1.05864(5) 1.04958(4) 0.14629(2) 0.02526(15) Uani 1 1 d . U . . .
Cl3 Cl 0.55568(6) 0.55428(4) 0.14588(2) 0.03154(17) Uani 1 1 d . U . . .
Cl4 Cl 0.63479(6) 0.60562(5) 0.27492(2) 0.03604(18) Uani 1 1 d . U . . .
C1A C 0.8666(2) 0.88317(17) 0.12731(8) 0.0211(5) Uani 1 1 d . U . . .
C2A C 0.8012(3) 0.8399(2) 0.10726(9) 0.0326(7) Uani 1 1 d . U . . .
H2AA H 0.726810 0.839040 0.121980 0.039 Uiso 1 1 calc R U . . .
H2AB H 0.843814 0.781079 0.107237 0.039 Uiso 1 1 calc R U . . .
C3A C 0.7843(3) 0.8883(2) 0.06434(9) 0.0399(8) Uani 1 1 d . U . . .
H3A H 0.741738 0.860199 0.050996 0.048 Uiso 1 1 calc R U . . .
C4A C 0.9004(3) 0.8883(2) 0.04169(9) 0.0404(8) Uani 1 1 d . U . . .
H4AA H 0.943754 0.829831 0.041322 0.048 Uiso 1 1 calc R U . . .
H4AB H 0.890263 0.918584 0.013940 0.048 Uiso 1 1 calc R U . . .
C5A C 0.9652(3) 0.93151(18) 0.06221(8) 0.0283(6) Uani 1 1 d . U . . .
H5A H 1.040388 0.932288 0.047346 0.034 Uiso 1 1 calc R U . . .
C6A C 0.8975(2) 1.02178(18) 0.06248(8) 0.0250(6) Uani 1 1 d . U . . .
H6AA H 0.887148 1.053066 0.034884 0.030 Uiso 1 1 calc R U . . .
H6AB H 0.939444 1.050292 0.075374 0.030 Uiso 1 1 calc R U . . .
C7A C 0.7817(2) 1.02178(19) 0.08497(8) 0.0278(6) Uani 1 1 d . U . . .
H7A H 0.737747 1.080921 0.085063 0.033 Uiso 1 1 calc R U . . .
C8A C 0.7996(2) 0.97385(17) 0.12780(8) 0.0234(6) Uani 1 1 d . U . . .
H8AA H 0.841566 1.001787 0.141007 0.028 Uiso 1 1 calc R U . . .
H8AB H 0.725443 0.973879 0.142851 0.028 Uiso 1 1 calc R U . . .
C9A C 0.9833(2) 0.88297(18) 0.10492(8) 0.0256(6) Uani 1 1 d . U . . .
H9AA H 1.026319 0.910031 0.118203 0.031 Uiso 1 1 calc R U . . .
H9AB H 1.027034 0.824497 0.104772 0.031 Uiso 1 1 calc R U . . .
C10A C 0.7168(3) 0.9780(2) 0.06498(9) 0.0386(8) Uani 1 1 d . U . . .
H10A H 0.642300 0.977327 0.079675 0.046 Uiso 1 1 calc R U . . .
H10B H 0.703593 1.009129 0.037520 0.046 Uiso 1 1 calc R U . . .
N11A N 0.88334(19) 0.83756(14) 0.16996(6) 0.0204(4) Uani 1 1 d . U . . .
C12A C 0.9410(2) 0.86679(17) 0.19243(8) 0.0234(5) Uani 1 1 d . U . . .
H12A H 0.975866 0.911324 0.180408 0.028 Uiso 1 1 calc R U . . .
C13A C 0.9500(2) 0.83342(17) 0.23209(8) 0.0235(5) Uani 1 1 d . U . . .
H13A H 0.990285 0.855564 0.247072 0.028 Uiso 1 1 calc R U . . .
C14A C 0.9005(2) 0.76691(17) 0.25095(8) 0.0224(5) Uani 1 1 d . U . . .
C15A C 0.8471(2) 0.73566(17) 0.22634(8) 0.0242(6) Uani 1 1 d . U . . .
H15A H 0.815705 0.688794 0.237160 0.029 Uiso 1 1 calc R U . . .
C16A C 0.8394(2) 0.77148(17) 0.18682(8) 0.0239(6) Uani 1 1 d . U . . .
H16A H 0.801989 0.749097 0.170958 0.029 Uiso 1 1 calc R U . . .
C17A C 0.9009(2) 0.73397(17) 0.29408(8) 0.0236(6) Uani 1 1 d . U . . .
C18A C 0.8572(3) 0.6642(2) 0.31137(9) 0.0318(6) Uani 1 1 d . U . . .
H18A H 0.829548 0.636617 0.295002 0.038 Uiso 1 1 calc R U . . .
C19A C 0.8539(3) 0.6350(2) 0.35167(9) 0.0344(7) Uani 1 1 d . U . . .
H19A H 0.823222 0.587942 0.362790 0.041 Uiso 1 1 calc R U . . .
C20A C 0.8949(2) 0.67357(19) 0.37659(9) 0.0291(6) Uani 1 1 d . U . . .
C21A C 0.9397(3) 0.7425(2) 0.35949(9) 0.0356(7) Uani 1 1 d . U . . .
H21A H 0.968770 0.769252 0.375852 0.043 Uiso 1 1 calc R U . . .
C22A C 0.9421(3) 0.7721(2) 0.31916(9) 0.0339(7) Uani 1 1 d . U . . .
H22A H 0.972401 0.819410 0.308113 0.041 Uiso 1 1 calc R U . . .
C23A C 0.8884(3) 0.64315(19) 0.41861(9) 0.0314(6) Uani 1 1 d . U . . .
C24A C 0.8815(3) 0.6167(2) 0.45377(9) 0.0325(7) Uani 1 1 d . U . . .
C25A C 0.8726(3) 0.58441(19) 0.49550(9) 0.0318(6) Uani 1 1 d . U . . .
C26A C 0.8221(3) 0.5176(2) 0.51007(10) 0.0407(8) Uani 1 1 d . U . . .
H26A H 0.792808 0.494209 0.492319 0.049 Uiso 1 1 calc R U . . .
C27A C 0.8147(3) 0.4853(2) 0.55020(10) 0.0389(7) Uani 1 1 d . U . . .
H27A H 0.780900 0.439311 0.559966 0.047 Uiso 1 1 calc R U . . .
C28A C 0.8562(3) 0.51955(19) 0.57654(9) 0.0295(6) Uani 1 1 d . U . . .
C29A C 0.9065(3) 0.5864(2) 0.56230(9) 0.0347(7) Uani 1 1 d . U . . .
H29A H 0.935333 0.609965 0.580134 0.042 Uiso 1 1 calc R U . . .
C30A C 0.9144(3) 0.6184(2) 0.52210(9) 0.0361(7) Uani 1 1 d . U . . .
H30A H 0.948762 0.664085 0.512347 0.043 Uiso 1 1 calc R U . . .
N31A N 0.8446(2) 0.48117(16) 0.61712(7) 0.0307(5) Uani 1 1 d . U . . .
N32A N 0.8819(2) 0.51271(16) 0.64040(7) 0.0299(5) Uani 1 1 d . U . . .
C33A C 0.8700(2) 0.47225(18) 0.68108(8) 0.0250(6) Uani 1 1 d . U . . .
C34A C 0.8294(3) 0.4008(2) 0.69376(9) 0.0348(7) Uani 1 1 d . U . . .
H34A H 0.803318 0.377230 0.675300 0.042 Uiso 1 1 calc R U . . .
C35A C 0.8273(3) 0.3642(2) 0.73343(10) 0.0383(7) Uani 1 1 d . U . . .
H35A H 0.800287 0.314693 0.742240 0.046 Uiso 1 1 calc R U . . .
C36A C 0.8642(2) 0.39876(17) 0.76085(8) 0.0237(6) Uani 1 1 d . U . . .
C37A C 0.9020(3) 0.4710(2) 0.74791(9) 0.0339(7) Uani 1 1 d . U . . .
H37A H 0.925951 0.495756 0.766401 0.041 Uiso 1 1 calc R U . . .
C38A C 0.9050(3) 0.5075(2) 0.70820(9) 0.0361(7) Uani 1 1 d . U . . .
H38A H 0.931440 0.557258 0.699400 0.043 Uiso 1 1 calc R U . . .
C39A C 0.8661(3) 0.35756(19) 0.80188(9) 0.0296(6) Uani 1 1 d . U . . .
N40A N 0.8709(3) 0.3225(2) 0.83434(8) 0.0449(7) Uani 1 1 d . U . . .
C1B C 0.8454(2) 0.30865(16) 0.10779(7) 0.0188(5) Uani 1 1 d . U . . .
C2B C 0.8139(2) 0.23835(17) 0.09323(8) 0.0234(5) Uani 1 1 d . U . . .
H2BA H 0.855564 0.182840 0.107243 0.028 Uiso 1 1 calc R U . . .
H2BB H 0.731854 0.242160 0.098881 0.028 Uiso 1 1 calc R U . . .
C3B C 0.8447(2) 0.24768(18) 0.04844(8) 0.0264(6) Uani 1 1 d . U . . .
H3B H 0.825363 0.201612 0.038844 0.032 Uiso 1 1 calc R U . . .
C4B C 0.7782(3) 0.33247(19) 0.02684(8) 0.0292(6) Uani 1 1 d . U . . .
H4BA H 0.696040 0.336416 0.032136 0.035 Uiso 1 1 calc R U . . .
H4BB H 0.796920 0.338140 -0.002121 0.035 Uiso 1 1 calc R U . . .
C5B C 0.8088(2) 0.40274(18) 0.04145(8) 0.0260(6) Uani 1 1 d . U . . .
H5B H 0.765190 0.458407 0.027463 0.031 Uiso 1 1 calc R U . . .
C6B C 0.9359(3) 0.39747(19) 0.03279(8) 0.0287(6) Uani 1 1 d . U . . .
H6BA H 0.955920 0.403578 0.003883 0.034 Uiso 1 1 calc R U . . .
H6BB H 0.955327 0.443436 0.041900 0.034 Uiso 1 1 calc R U . . .
C7B C 1.0021(2) 0.31221(18) 0.05453(8) 0.0257(6) Uani 1 1 d . U . . .
H7B H 1.084990 0.308275 0.048745 0.031 Uiso 1 1 calc R U . . .
C8B C 0.9731(2) 0.30307(18) 0.09947(8) 0.0220(5) Uani 1 1 d . U . . .
H8BA H 0.992764 0.348347 0.109078 0.026 Uiso 1 1 calc R U . . .
H8BB H 1.016750 0.248321 0.113485 0.026 Uiso 1 1 calc R U . . .
C9B C 0.7791(2) 0.39417(17) 0.08628(8) 0.0226(5) Uani 1 1 d . U . . .
H9BA H 0.798505 0.439807 0.095692 0.027 Uiso 1 1 calc R U . . .
H9BB H 0.696900 0.398940 0.092124 0.027 Uiso 1 1 calc R U . . .
C10B C 0.9721(2) 0.24122(19) 0.04022(8) 0.0272(6) Uani 1 1 d . U . . .
H10C H 1.014876 0.186131 0.054234 0.033 Uiso 1 1 calc R U . . .
H10D H 0.993072 0.245539 0.011432 0.033 Uiso 1 1 calc R U . . .
N11B N 0.81538(18) 0.29846(13) 0.15207(6) 0.0195(4) Uani 1 1 d . U . . .
C12B C 0.7388(2) 0.35824(17) 0.16817(8) 0.0236(6) Uani 1 1 d . U . . .
H12B H 0.703981 0.408960 0.151323 0.028 Uiso 1 1 calc R U . . .
C13B C 0.7103(2) 0.34762(18) 0.20803(8) 0.0253(6) Uani 1 1 d . U . . .
H13B H 0.658874 0.392617 0.217744 0.030 Uiso 1 1 d R U . . .
C14B C 0.7585(2) 0.27393(17) 0.23402(8) 0.0225(5) Uani 1 1 d . U . . .
C15B C 0.8389(2) 0.21322(17) 0.21658(8) 0.0248(6) Uani 1 1 d . U . . .
H15B H 0.875707 0.162352 0.232875 0.030 Uiso 1 1 calc R U . . .
C16B C 0.8649(2) 0.22641(17) 0.17643(8) 0.0233(5) Uani 1 1 d . U . . .
H16B H 0.918839 0.184076 0.165374 0.028 Uiso 1 1 calc R U . . .
C17B C 0.7260(2) 0.26266(18) 0.27697(8) 0.0260(6) Uani 1 1 d . U . . .
C18B C 0.6359(3) 0.3215(2) 0.29174(9) 0.0344(7) Uani 1 1 d . U . . .
H18B H 0.596157 0.368335 0.273800 0.041 Uiso 1 1 calc R U . . .
C19B C 0.6040(3) 0.3128(2) 0.33168(10) 0.0395(8) Uani 1 1 d . U . . .
H19B H 0.542758 0.353384 0.340953 0.047 Uiso 1 1 calc R U . . .
C20B C 0.6607(3) 0.2450(2) 0.35852(9) 0.0355(7) Uani 1 1 d . U . . .
C21B C 0.7497(3) 0.1857(2) 0.34433(10) 0.0399(8) Uani 1 1 d . U . . .
H21B H 0.788181 0.138601 0.362438 0.048 Uiso 1 1 calc R U . . .
C22B C 0.7829(3) 0.1944(2) 0.30406(9) 0.0344(7) Uani 1 1 d . U . . .
H22B H 0.844504 0.153813 0.294911 0.041 Uiso 1 1 calc R U . . .
C23B C 0.6273(3) 0.2383(2) 0.39991(10) 0.0399(8) Uani 1 1 d . U . . .
C24B C 0.5985(3) 0.2351(2) 0.43479(10) 0.0416(8) Uani 1 1 d . U . . .
C25B C 0.5710(3) 0.2262(2) 0.47664(10) 0.0395(8) Uani 1 1 d . U . . .
C26B C 0.4806(3) 0.2827(2) 0.49230(10) 0.0453(8) Uani 1 1 d . U . . .
H26B H 0.435509 0.328035 0.475167 0.054 Uiso 1 1 calc R U . . .
C27B C 0.4574(3) 0.2720(2) 0.53289(11) 0.0452(8) Uani 1 1 d . U . . .
H27B H 0.397010 0.310868 0.543701 0.054 Uiso 1 1 calc R U . . .
C28B C 0.5219(3) 0.2046(2) 0.55815(9) 0.0358(7) Uani 1 1 d . U . . .
C29B C 0.6112(3) 0.1487(2) 0.54241(10) 0.0402(8) Uani 1 1 d . U . . .
H29B H 0.655585 0.102672 0.559442 0.048 Uiso 1 1 calc R U . . .
C30B C 0.6355(3) 0.1603(2) 0.50201(10) 0.0435(8) Uani 1 1 d . U . . .
H30B H 0.697609 0.122441 0.491352 0.052 Uiso 1 1 calc R U . . .
N31B N 0.4903(2) 0.19835(19) 0.59942(8) 0.0382(6) Uani 1 1 d . U . . .
N32B N 0.5453(2) 0.13306(17) 0.62059(7) 0.0328(6) Uani 1 1 d . U . . .
C33B C 0.5169(3) 0.1266(2) 0.66215(9) 0.0296(6) Uani 1 1 d . U . . .
C34B C 0.4297(3) 0.1840(2) 0.67864(9) 0.0361(7) Uani 1 1 d . U . . .
H34B H 0.384020 0.229940 0.661956 0.043 Uiso 1 1 calc R U . . .
C35B C 0.4107(3) 0.1737(2) 0.71901(9) 0.0365(7) Uani 1 1 d . U . . .
H35B H 0.351827 0.212680 0.730370 0.044 Uiso 1 1 calc R U . . .
C36B C 0.4776(3) 0.1059(2) 0.74364(9) 0.0302(6) Uani 1 1 d . U . . .
C37B C 0.5647(3) 0.0487(2) 0.72721(9) 0.0319(6) Uani 1 1 d . U . . .
H37B H 0.610668 0.002859 0.743824 0.038 Uiso 1 1 calc R U . . .
C38B C 0.5831(3) 0.0595(2) 0.68646(9) 0.0330(7) Uani 1 1 d . U . . .
H38B H 0.641856 0.020521 0.675012 0.040 Uiso 1 1 calc R U . . .
C39B C 0.4572(3) 0.0973(2) 0.78597(9) 0.0346(7) Uani 1 1 d . U . . .
N40B N 0.4411(3) 0.0918(2) 0.81983(8) 0.0454(7) Uani 1 1 d . U . . .
C1C C 0.3308(2) 0.39022(17) 0.13504(8) 0.0218(5) Uani 1 1 d . U . . .
C2C C 0.2855(3) 0.33416(19) 0.11499(8) 0.0285(6) Uani 1 1 d . U . . .
H2CA H 0.207731 0.332129 0.126189 0.034 Uiso 1 1 calc R U . . .
H2CB H 0.333949 0.276242 0.119802 0.034 Uiso 1 1 calc R U . . .
C3C C 0.2850(3) 0.3704(2) 0.07022(9) 0.0333(7) Uani 1 1 d . U . . .
H3C H 0.254889 0.334311 0.057046 0.040 Uiso 1 1 calc R U . . .
C4C C 0.2088(3) 0.4594(2) 0.06323(9) 0.0375(7) Uani 1 1 d . U . . .
H4CA H 0.130875 0.458101 0.074497 0.045 Uiso 1 1 calc R U . . .
H4CB H 0.206203 0.482554 0.034410 0.045 Uiso 1 1 calc R U . . .
C5C C 0.2556(3) 0.51510(19) 0.08318(9) 0.0307(6) Uani 1 1 d . U . . .
H5C H 0.206560 0.573576 0.078306 0.037 Uiso 1 1 calc R U . . .
C6C C 0.3765(2) 0.51660(18) 0.06613(9) 0.0276(6) Uani 1 1 d . U . . .
H6CA H 0.376829 0.540497 0.037330 0.033 Uiso 1 1 calc R U . . .
H6CB H 0.406548 0.552362 0.079120 0.033 Uiso 1 1 calc R U . . .
C7C C 0.4510(2) 0.42700(18) 0.07326(8) 0.0266(6) Uani 1 1 d . U . . .
H7C H 0.529874 0.428086 0.062082 0.032 Uiso 1 1 calc R U . . .
C8C C 0.4523(2) 0.39073(17) 0.11807(8) 0.0244(6) Uani 1 1 d . U . . .
H8CA H 0.500810 0.332815 0.122815 0.029 Uiso 1 1 calc R U . . .
H8CB H 0.483396 0.425515 0.131288 0.029 Uiso 1 1 calc R U . . .
C9C C 0.2552(2) 0.47981(18) 0.12785(8) 0.0277(6) Uani 1 1 d . U . . .
H9CA H 0.177057 0.479141 0.138997 0.033 Uiso 1 1 calc R U . . .
H9CB H 0.283829 0.515757 0.141165 0.033 Uiso 1 1 calc R U . . .
C10C C 0.4059(3) 0.3717(2) 0.05274(9) 0.0345(7) Uani 1 1 d . U . . .
H10E H 0.454777 0.313896 0.057034 0.041 Uiso 1 1 calc R U . . .
H10F H 0.405855 0.394484 0.023839 0.041 Uiso 1 1 calc R U . . .
N11C N 0.32956(19) 0.35740(14) 0.17968(7) 0.0216(5) Uani 1 1 d . U . . .
C12C C 0.2900(2) 0.28948(17) 0.19732(8) 0.0244(6) Uani 1 1 d . U . . .
H12C H 0.265361 0.259319 0.181370 0.029 Uiso 1 1 calc R U . . .
C13C C 0.2844(2) 0.26295(18) 0.23781(8) 0.0251(6) Uani 1 1 d . U . . .
H13C H 0.257093 0.214421 0.249275 0.030 Uiso 1 1 calc R U . . .
C14C C 0.3184(2) 0.30630(17) 0.26256(8) 0.0236(6) Uani 1 1 d . U . . .
C15C C 0.3599(2) 0.37625(18) 0.24327(9) 0.0274(6) Uani 1 1 d . U . . .
H15C H 0.384614 0.407773 0.258509 0.033 Uiso 1 1 calc R U . . .
C16C C 0.3653(2) 0.39962(18) 0.20280(8) 0.0262(6) Uani 1 1 d . U . . .
H16C H 0.394847 0.446720 0.190513 0.031 Uiso 1 1 calc R U . . .
C17C C 0.3122(2) 0.27796(18) 0.30605(8) 0.0248(6) Uani 1 1 d . U . . .
C18C C 0.2974(3) 0.19750(19) 0.32340(9) 0.0312(6) Uani 1 1 d . U . . .
H18C H 0.289979 0.161353 0.306909 0.037 Uiso 1 1 calc R U . . .
C19C C 0.2935(3) 0.1702(2) 0.36359(9) 0.0342(7) Uani 1 1 d . U . . .
H19C H 0.284777 0.114983 0.374556 0.041 Uiso 1 1 calc R U . . .
C20C C 0.3021(3) 0.2224(2) 0.38899(9) 0.0299(6) Uani 1 1 d . U . . .
C21C C 0.3164(3) 0.3027(2) 0.37205(9) 0.0354(7) Uani 1 1 d . U . . .
H21C H 0.322608 0.339041 0.388629 0.042 Uiso 1 1 calc R U . . .
C22C C 0.3217(3) 0.32969(19) 0.33146(9) 0.0328(7) Uani 1 1 d . U . . .
H22C H 0.332013 0.384452 0.320466 0.039 Uiso 1 1 calc R U . . .
C23C C 0.2990(3) 0.1918(2) 0.43096(9) 0.0319(7) Uani 1 1 d . U . . .
C24C C 0.2976(3) 0.1629(2) 0.46584(9) 0.0335(7) Uani 1 1 d . U . . .
C25C C 0.3055(3) 0.1225(2) 0.50669(9) 0.0321(7) Uani 1 1 d . U . . .
C26C C 0.2615(3) 0.1650(2) 0.53749(9) 0.0386(7) Uani 1 1 d . U . . .
H26C H 0.220836 0.222144 0.531548 0.046 Uiso 1 1 calc R U . . .
C27C C 0.2759(3) 0.1255(2) 0.57657(9) 0.0367(7) Uani 1 1 d . U . . .
H27C H 0.244970 0.155232 0.597303 0.044 Uiso 1 1 calc R U . . .
C28C C 0.3357(3) 0.0423(2) 0.58538(9) 0.0315(6) Uani 1 1 d . U . . .
C29C C 0.3785(4) -0.0010(2) 0.55512(11) 0.0531(10) Uani 1 1 d . U . . .
H29C H 0.419539 -0.058083 0.561185 0.064 Uiso 1 1 calc R U . . .
C30C C 0.3620(4) 0.0380(2) 0.51616(11) 0.0513(10) Uani 1 1 d . U . . .
H30C H 0.389466 0.007091 0.495636 0.062 Uiso 1 1 calc R U . . .
N31C N 0.3585(2) -0.00417(17) 0.62422(8) 0.0345(6) Uani 1 1 d . U . . .
N32C N 0.3046(2) 0.03129(16) 0.65154(7) 0.0303(5) Uani 1 1 d . U . . .
C33C C 0.3314(2) -0.01626(18) 0.69027(8) 0.0270(6) Uani 1 1 d . U . . .
C34C C 0.2638(3) 0.0133(2) 0.72144(10) 0.0391(8) Uani 1 1 d . U . . .
H34C H 0.204311 0.062584 0.716294 0.047 Uiso 1 1 calc R U . . .
C35C C 0.2818(3) -0.0279(2) 0.76007(9) 0.0388(8) Uani 1 1 d . U . . .
H35C H 0.234536 -0.007605 0.781475 0.047 Uiso 1 1 calc R U . . .
C36C C 0.3693(2) -0.09890(18) 0.76720(9) 0.0270(6) Uani 1 1 d . U . . .
C37C C 0.4371(3) -0.1290(2) 0.73592(10) 0.0389(7) Uani 1 1 d . U . . .
H37C H 0.496726 -0.178223 0.740985 0.047 Uiso 1 1 calc R U . . .
C38C C 0.4182(3) -0.0874(2) 0.69738(10) 0.0373(7) Uani 1 1 d . U . . .
H38C H 0.464790 -0.107847 0.675895 0.045 Uiso 1 1 calc R U . . .
C39C C 0.3897(3) -0.1426(2) 0.80746(9) 0.0332(7) Uani 1 1 d . U . . .
N40C N 0.4061(3) -0.1784(2) 0.83933(9) 0.0472(8) Uani 1 1 d . U . . .
C1D C 0.6261(2) 0.18169(16) 0.89016(7) 0.0194(5) Uani 1 1 d . U . . .
C2D C 0.4988(2) 0.19314(18) 0.90166(8) 0.0236(6) Uani 1 1 d . U . . .
H2DA H 0.456311 0.247035 0.886497 0.028 Uiso 1 1 calc R U . . .
H2DB H 0.472578 0.146971 0.895348 0.028 Uiso 1 1 calc R U . . .
C3D C 0.4776(2) 0.19267(18) 0.94626(8) 0.0260(6) Uani 1 1 d . U . . .
H3D H 0.394740 0.200419 0.953972 0.031 Uiso 1 1 calc R U . . .
C4D C 0.5419(3) 0.10796(19) 0.96933(8) 0.0308(6) Uani 1 1 d . U . . .
H4DA H 0.526867 0.106390 0.998196 0.037 Uiso 1 1 calc R U . . .
H4DB H 0.515888 0.061688 0.963023 0.037 Uiso 1 1 calc R U . . .
C5D C 0.6686(3) 0.09667(18) 0.95787(8) 0.0270(6) Uani 1 1 d . U . . .
H5D H 0.710564 0.041599 0.972947 0.032 Uiso 1 1 calc R U . . .
C6D C 0.7086(2) 0.16757(19) 0.96804(8) 0.0291(6) Uani 1 1 d . U . . .
H6DA H 0.790917 0.159694 0.961177 0.035 Uiso 1 1 calc R U . . .
H6DB H 0.694143 0.166799 0.996857 0.035 Uiso 1 1 calc R U . . .
C7D C 0.6451(2) 0.25175(18) 0.94479(8) 0.0258(6) Uani 1 1 d . U . . .
H7D H 0.671560 0.298266 0.951297 0.031 Uiso 1 1 calc R U . . .
C8D C 0.6680(2) 0.25273(17) 0.89998(8) 0.0236(6) Uani 1 1 d . U . . .
H8DA H 0.628173 0.307576 0.884808 0.028 Uiso 1 1 calc R U . . .
H8DB H 0.750115 0.244802 0.892461 0.028 Uiso 1 1 calc R U . . .
C9D C 0.6905(2) 0.09718(17) 0.91320(8) 0.0257(6) Uani 1 1 d . U . . .
H9DA H 0.772574 0.088724 0.905501 0.031 Uiso 1 1 calc R U . . .
H9DB H 0.664826 0.050822 0.906845 0.031 Uiso 1 1 calc R U . . .
C10D C 0.5177(2) 0.26442(18) 0.95591(8) 0.0268(6) Uani 1 1 d . U . . .
H10G H 0.501845 0.265189 0.984563 0.032 Uiso 1 1 calc R U . . .
H10H H 0.476470 0.318925 0.940849 0.032 Uiso 1 1 calc R U . . .
N11D N 0.64562(18) 0.18420(14) 0.84575(6) 0.0202(4) Uani 1 1 d . U . . .
C12D C 0.7132(2) 0.11966(17) 0.83030(8) 0.0250(6) Uani 1 1 d . U . . .
H12D H 0.748947 0.070127 0.847689 0.030 Uiso 1 1 calc R U . . .
C13D C 0.7314(2) 0.12395(17) 0.79016(8) 0.0253(6) Uani 1 1 d . U . . .
H13D H 0.779464 0.077447 0.780305 0.030 Uiso 1 1 calc R U . . .
C14D C 0.6805(2) 0.19549(16) 0.76343(8) 0.0201(5) Uani 1 1 d . U . . .
C15D C 0.6086(2) 0.26052(17) 0.78055(8) 0.0245(6) Uani 1 1 d . U . . .
H15D H 0.570008 0.310051 0.763835 0.029 Uiso 1 1 calc R U . . .
C16D C 0.5932(2) 0.25390(17) 0.82070(8) 0.0242(6) Uani 1 1 d . U . . .
H16D H 0.544633 0.299174 0.831336 0.029 Uiso 1 1 calc R U . . .
C17D C 0.7051(2) 0.20376(16) 0.72027(8) 0.0202(5) Uani 1 1 d . U . . .
C18D C 0.7970(2) 0.14826(19) 0.70451(8) 0.0277(6) Uani 1 1 d . U . . .
H18D H 0.841302 0.103067 0.721973 0.033 Uiso 1 1 calc R U . . .
C19D C 0.8246(3) 0.1577(2) 0.66428(9) 0.0316(6) Uani 1 1 d . U . . .
H19D H 0.887914 0.119580 0.654351 0.038 Uiso 1 1 calc R U . . .
C20D C 0.7598(3) 0.22319(18) 0.63798(8) 0.0266(6) Uani 1 1 d . U . . .
C21D C 0.6660(3) 0.27714(19) 0.65316(9) 0.0302(6) Uani 1 1 d . U . . .
H21D H 0.620268 0.320971 0.635540 0.036 Uiso 1 1 calc R U . . .
C22D C 0.6387(3) 0.26771(18) 0.69362(8) 0.0272(6) Uani 1 1 d . U . . .
H22D H 0.574118 0.304958 0.703446 0.033 Uiso 1 1 calc R U . . .
C23D C 0.7900(3) 0.23399(19) 0.59629(9) 0.0295(6) Uani 1 1 d . U . . .
C24D C 0.8159(3) 0.2429(2) 0.56131(9) 0.0333(7) Uani 1 1 d . U . . .
C25D C 0.8437(3) 0.2548(2) 0.51946(9) 0.0331(7) Uani 1 1 d . U . . .
C26D C 0.9373(3) 0.2009(2) 0.50323(10) 0.0415(8) Uani 1 1 d . U . . .
H26D H 0.984119 0.156294 0.520155 0.050 Uiso 1 1 calc R U . . .
C27D C 0.9610(3) 0.2129(2) 0.46264(10) 0.0420(8) Uani 1 1 d . U . . .
H27D H 1.024309 0.176419 0.451724 0.050 Uiso 1 1 calc R U . . .
C28D C 0.8929(3) 0.2781(2) 0.43766(9) 0.0344(7) Uani 1 1 d . U . . .
C29D C 0.8002(3) 0.3323(2) 0.45355(9) 0.0343(7) Uani 1 1 d . U . . .
H29D H 0.754066 0.377299 0.436553 0.041 Uiso 1 1 calc R U . . .
C30D C 0.7760(3) 0.3200(2) 0.49394(9) 0.0348(7) Uani 1 1 d . U . . .
H30D H 0.712325 0.356484 0.504684 0.042 Uiso 1 1 calc R U . . .
N31D N 0.9246(2) 0.28373(19) 0.39634(8) 0.0372(6) Uani 1 1 d . U . . .
N32D N 0.8656(2) 0.34608(17) 0.37452(7) 0.0312(5) Uani 1 1 d . U . . .
C33D C 0.8978(2) 0.35060(19) 0.33321(8) 0.0274(6) Uani 1 1 d . U . . .
C34D C 0.9803(3) 0.28967(19) 0.31726(9) 0.0299(6) Uani 1 1 d . U . . .
H34D H 1.019792 0.240979 0.334249 0.036 Uiso 1 1 calc R U . . .
C35D C 1.0043(3) 0.30036(19) 0.27690(9) 0.0309(6) Uani 1 1 d . U . . .
H35D H 1.059157 0.258420 0.265893 0.037 Uiso 1 1 calc R U . . .
C36D C 0.9479(2) 0.37287(18) 0.25206(8) 0.0255(6) Uani 1 1 d . U . . .
C37D C 0.8643(2) 0.43375(19) 0.26775(8) 0.0280(6) Uani 1 1 d . U . . .
H37D H 0.825051 0.482631 0.250809 0.034 Uiso 1 1 calc R U . . .
C38D C 0.8396(3) 0.4216(2) 0.30839(9) 0.0297(6) Uani 1 1 d . U . . .
H38D H 0.782384 0.462213 0.319416 0.036 Uiso 1 1 calc R U . . .
C39D C 0.9781(3) 0.3854(2) 0.20995(9) 0.0318(7) Uani 1 1 d . U . . .
N40D N 1.0051(3) 0.3967(2) 0.17679(8) 0.0450(7) Uani 1 1 d . U . . .
Cl1U Cl 0.39964(15) 0.44996(10) 0.59024(6) 0.0984(5) Uani 1 1 d . U . . .
Cl2U Cl 0.56962(10) 0.50939(8) 0.61959(5) 0.0827(4) Uani 1 1 d . U . . .
C1U C 0.4279(4) 0.5025(3) 0.62472(14) 0.0607(11) Uani 1 1 d . U . . .
H1UA H 0.410764 0.472375 0.651864 0.073 Uiso 1 1 calc R U . . .
H1UB H 0.377685 0.559844 0.621167 0.073 Uiso 1 1 calc R U . . .
C1T C -0.0400(5) -0.0459(4) 0.6142(2) 0.0930(18) Uani 1 1 d . U . . .
H1TA H 0.001031 -0.105235 0.614708 0.112 Uiso 1 1 calc R U . . .
H1TB H -0.084153 -0.042793 0.640025 0.112 Uiso 1 1 calc R U . . .
Cl1T Cl -0.13158(14) -0.01234(11) 0.57620(8) 0.1271(8) Uani 1 1 d . U . . .
Cl2T Cl 0.05939(12) 0.01754(10) 0.60735(7) 0.1065(6) Uani 1 1 d . U . . .
C1V C 0.2768(4) 0.1342(3) 0.08895(12) 0.0512(9) Uani 1 1 d . U . . .
H1VA H 0.241147 0.189085 0.096572 0.061 Uiso 1 1 calc R U . . .
H1VB H 0.227907 0.095364 0.100761 0.061 Uiso 1 1 calc R U . . .
Cl1V Cl 0.28472(10) 0.14735(8) 0.03742(3) 0.0715(3) Uani 1 1 d . U . . .
Cl2V Cl 0.40888(13) 0.09462(10) 0.10823(6) 0.0979(5) Uani 1 1 d . U . . .
C1S C 1.2116(5) 0.3710(3) -0.08652(18) 0.0435(13) Uani 0.669(5) 1 d D U P A 1
H11S H 1.263285 0.407670 -0.098490 0.052 Uiso 0.669(5) 1 calc R U P A 1
H12S H 1.243070 0.315855 -0.094338 0.052 Uiso 0.669(5) 1 calc R U P A 1
Cl1S Cl 1.20577(18) 0.35698(13) -0.03451(7) 0.0680(6) Uani 0.669(5) 1 d D U P A
1
Cl2S Cl 1.0809(2) 0.4150(2) -0.10480(9) 0.1116(14) Uani 0.669(5) 1 d D U P A 1
C1R C 1.1355(14) 0.4081(10) -0.1060(4) 0.056(4) Uani 0.331(5) 1 d D U P A 2
H11R H 1.113823 0.470147 -0.109905 0.067 Uiso 0.331(5) 1 d R U P A 2
H12R H 1.199443 0.394268 -0.121406 0.067 Uiso 0.331(5) 1 d R U P A 2
Cl1R Cl 1.1734(5) 0.3656(3) -0.0570(2) 0.0908(17) Uani 0.331(5) 1 d D U P A 2
Cl2R Cl 1.0284(3) 0.3741(2) -0.11776(18) 0.090(2) Uani 0.331(5) 1 d D U P A 2
O1W O 0.4939(2) 0.51132(15) 0.23891(8) 0.0475(6) Uani 1 1 d . U . . .
H11W H 0.515355 0.531980 0.218275 0.071 Uiso 1 1 d R U . . .
H12W H 0.535653 0.530880 0.252372 0.071 Uiso 1 1 d R U . . .
O2W O 0.3041(2) 0.3494(2) 0.81849(8) 0.0571(7) Uani 1 1 d . U . . .
H21W H 0.292639 0.391648 0.836378 0.086 Uiso 1 1 d R U . . .
H22W H 0.318884 0.363703 0.795256 0.086 Uiso 1 1 d R U . . .
O3W O 0.1757(3) 0.1568(2) 0.18626(9) 0.0808(12) Uani 1 1 d . U . . .
H31W H 0.141867 0.132456 0.174969 0.121 Uiso 1 1 d R U . . .
H32W H 0.167984 0.132861 0.214220 0.121 Uiso 1 1 d R U . . .
O4W O 0.99812(19) 1.00515(14) 0.23975(7) 0.0377(5) Uani 1 1 d . U . . .
H41W H 1.015317 1.018469 0.215666 0.057 Uiso 1 1 d R U . . .
H42W H 1.034112 1.032669 0.248867 0.057 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A N11A 1.519(3) . ?
C1A C2A 1.528(4) . ?
C1A C8A 1.534(4) . ?
C1A C9A 1.540(4) . ?
C2A C3A 1.540(4) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C10A 1.522(5) . ?
C3A C4A 1.538(5) . ?
C3A H3A 1.0000 . ?
C4A C5A 1.532(5) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C5A C6A 1.530(4) . ?
C5A C9A 1.536(4) . ?
C5A H5A 1.0000 . ?
C6A C7A 1.533(4) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C7A C10A 1.529(5) . ?
C7A C8A 1.537(4) . ?
C7A H7A 1.0000 . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
N11A C16A 1.347(4) . ?
N11A C12A 1.358(4) . ?
C12A C13A 1.372(4) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.407(4) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.399(4) . ?
C14A C17A 1.475(4) . ?
C15A C16A 1.373(4) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C17A C22A 1.398(4) . ?
C17A C18A 1.400(4) . ?
C18A C19A 1.373(4) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.397(5) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.394(5) . ?
C20A C23A 1.432(4) . ?
C21A C22A 1.375(4) . ?
C21A H21A 0.9500 . ?
C22A H22A 0.9500 . ?
C23A C24A 1.201(4) . ?
C24A C25A 1.429(4) . ?
C25A C26A 1.391(5) . ?
C25A C30A 1.396(5) . ?
C26A C27A 1.377(5) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.390(5) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.391(4) . ?
C28A N31A 1.418(4) . ?
C29A C30A 1.379(4) . ?
C29A H29A 0.9500 . ?
C30A H30A 0.9500 . ?
N31A N32A 1.247(4) . ?
N32A C33A 1.431(4) . ?
C33A C38A 1.381(4) . ?
C33A C34A 1.381(4) . ?
C34A C35A 1.376(4) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.394(4) . ?
C35A H35A 0.9500 . ?
C36A C37A 1.377(4) . ?
C36A C39A 1.437(4) . ?
C37A C38A 1.377(4) . ?
C37A H37A 0.9500 . ?
C38A H38A 0.9500 . ?
C39A N40A 1.149(4) . ?
C1B N11B 1.515(3) . ?
C1B C9B 1.533(3) . ?
C1B C2B 1.535(4) . ?
C1B C8B 1.540(3) . ?
C2B C3B 1.534(4) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C4B 1.527(4) . ?
C3B C10B 1.533(4) . ?
C3B H3B 1.0000 . ?
C4B C5B 1.531(4) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C5B C6B 1.534(4) . ?
C5B C9B 1.534(4) . ?
C5B H5B 1.0000 . ?
C6B C7B 1.533(4) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C7B C10B 1.533(4) . ?
C7B C8B 1.536(4) . ?
C7B H7B 1.0000 . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
N11B C12B 1.352(3) . ?
N11B C16B 1.357(3) . ?
C12B C13B 1.365(4) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.397(4) . ?
C13B H13B 0.9451 . ?
C14B C15B 1.406(4) . ?
C14B C17B 1.475(4) . ?
C15B C16B 1.369(4) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
C17B C22B 1.399(4) . ?
C17B C18B 1.405(4) . ?
C18B C19B 1.376(4) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.388(5) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.393(5) . ?
C20B C23B 1.429(4) . ?
C21B C22B 1.391(5) . ?
C21B H21B 0.9500 . ?
C22B H22B 0.9500 . ?
C23B C24B 1.209(5) . ?
C24B C25B 1.431(5) . ?
C25B C30B 1.383(5) . ?
C25B C26B 1.397(5) . ?
C26B C27B 1.381(5) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.394(5) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.385(5) . ?
C28B N31B 1.422(4) . ?
C29B C30B 1.375(5) . ?
C29B H29B 0.9500 . ?
C30B H30B 0.9500 . ?
N31B N32B 1.257(4) . ?
N32B C33B 1.426(4) . ?
C33B C38B 1.384(5) . ?
C33B C34B 1.398(5) . ?
C34B C35B 1.369(4) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.399(5) . ?
C35B H35B 0.9500 . ?
C36B C37B 1.393(4) . ?
C36B C39B 1.438(4) . ?
C37B C38B 1.381(4) . ?
C37B H37B 0.9500 . ?
C38B H38B 0.9500 . ?
C39B N40B 1.152(4) . ?
C1C N11C 1.523(3) . ?
C1C C2C 1.533(4) . ?
C1C C9C 1.534(4) . ?
C1C C8C 1.534(4) . ?
C2C C3C 1.537(4) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C3C C4C 1.528(5) . ?
C3C C10C 1.534(5) . ?
C3C H3C 1.0000 . ?
C4C C5C 1.537(5) . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
C5C C9C 1.530(4) . ?
C5C C6C 1.531(4) . ?
C5C H5C 1.0000 . ?
C6C C7C 1.529(4) . ?
C6C H6CA 0.9900 . ?
C6C H6CB 0.9900 . ?
C7C C10C 1.532(4) . ?
C7C C8C 1.538(4) . ?
C7C H7C 1.0000 . ?
C8C H8CA 0.9900 . ?
C8C H8CB 0.9900 . ?
C9C H9CA 0.9900 . ?
C9C H9CB 0.9900 . ?
C10C H10E 0.9900 . ?
C10C H10F 0.9900 . ?
N11C C12C 1.350(4) . ?
N11C C16C 1.359(4) . ?
C12C C13C 1.374(4) . ?
C12C H12C 0.9500 . ?
C13C C14C 1.405(4) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.404(4) . ?
C14C C17C 1.475(4) . ?
C15C C16C 1.368(4) . ?
C15C H15C 0.9500 . ?
C16C H16C 0.9500 . ?
C17C C18C 1.402(4) . ?
C17C C22C 1.403(4) . ?
C18C C19C 1.366(4) . ?
C18C H18C 0.9500 . ?
C19C C20C 1.405(4) . ?
C19C H19C 0.9500 . ?
C20C C21C 1.396(5) . ?
C20C C23C 1.430(4) . ?
C21C C22C 1.378(4) . ?
C21C H21C 0.9500 . ?
C22C H22C 0.9500 . ?
C23C C24C 1.199(4) . ?
C24C C25C 1.432(4) . ?
C25C C26C 1.391(4) . ?
C25C C30C 1.393(5) . ?
C26C C27C 1.381(5) . ?
C26C H26C 0.9500 . ?
C27C C28C 1.384(5) . ?
C27C H27C 0.9500 . ?
C28C C29C 1.381(5) . ?
C28C N31C 1.420(4) . ?
C29C C30C 1.379(5) . ?
C29C H29C 0.9500 . ?
C30C H30C 0.9500 . ?
N31C N32C 1.255(4) . ?
N32C C33C 1.431(4) . ?
C33C C38C 1.377(4) . ?
C33C C34C 1.378(4) . ?
C34C C35C 1.380(4) . ?
C34C H34C 0.9500 . ?
C35C C36C 1.381(4) . ?
C35C H35C 0.9500 . ?
C36C C37C 1.386(5) . ?
C36C C39C 1.445(4) . ?
C37C C38C 1.380(5) . ?
C37C H37C 0.9500 . ?
C38C H38C 0.9500 . ?
C39C N40C 1.149(4) . ?
C1D N11D 1.521(3) . ?
C1D C9D 1.533(3) . ?
C1D C8D 1.536(4) . ?
C1D C2D 1.536(4) . ?
C2D C3D 1.534(4) . ?
C2D H2DA 0.9900 . ?
C2D H2DB 0.9900 . ?
C3D C10D 1.532(4) . ?
C3D C4D 1.535(4) . ?
C3D H3D 1.0000 . ?
C4D C5D 1.528(4) . ?
C4D H4DA 0.9900 . ?
C4D H4DB 0.9900 . ?
C5D C6D 1.526(4) . ?
C5D C9D 1.536(4) . ?
C5D H5D 1.0000 . ?
C6D C7D 1.528(4) . ?
C6D H6DA 0.9900 . ?
C6D H6DB 0.9900 . ?
C7D C10D 1.533(4) . ?
C7D C8D 1.541(4) . ?
C7D H7D 1.0000 . ?
C8D H8DA 0.9900 . ?
C8D H8DB 0.9900 . ?
C9D H9DA 0.9900 . ?
C9D H9DB 0.9900 . ?
C10D H10G 0.9900 . ?
C10D H10H 0.9900 . ?
N11D C12D 1.352(3) . ?
N11D C16D 1.355(3) . ?
C12D C13D 1.370(4) . ?
C12D H12D 0.9500 . ?
C13D C14D 1.398(4) . ?
C13D H13D 0.9500 . ?
C14D C15D 1.406(4) . ?
C14D C17D 1.471(4) . ?
C15D C16D 1.364(4) . ?
C15D H15D 0.9500 . ?
C16D H16D 0.9500 . ?
C17D C18D 1.400(4) . ?
C17D C22D 1.402(4) . ?
C18D C19D 1.376(4) . ?
C18D H18D 0.9500 . ?
C19D C20D 1.399(4) . ?
C19D H19D 0.9500 . ?
C20D C21D 1.392(4) . ?
C20D C23D 1.429(4) . ?
C21D C22D 1.384(4) . ?
C21D H21D 0.9500 . ?
C22D H22D 0.9500 . ?
C23D C24D 1.200(4) . ?
C24D C25D 1.429(4) . ?
C25D C30D 1.398(5) . ?
C25D C26D 1.405(5) . ?
C26D C27D 1.380(5) . ?
C26D H26D 0.9500 . ?
C27D C28D 1.390(5) . ?
C27D H27D 0.9500 . ?
C28D C29D 1.397(5) . ?
C28D N31D 1.424(4) . ?
C29D C30D 1.375(4) . ?
C29D H29D 0.9500 . ?
C30D H30D 0.9500 . ?
N31D N32D 1.259(4) . ?
N32D C33D 1.427(4) . ?
C33D C38D 1.389(4) . ?
C33D C34D 1.395(4) . ?
C34D C35D 1.374(4) . ?
C34D H34D 0.9500 . ?
C35D C36D 1.396(4) . ?
C35D H35D 0.9500 . ?
C36D C37D 1.398(4) . ?
C36D C39D 1.442(4) . ?
C37D C38D 1.384(4) . ?
C37D H37D 0.9500 . ?
C38D H38D 0.9500 . ?
C39D N40D 1.143(4) . ?
Cl1U C1U 1.751(5) . ?
Cl2U C1U 1.759(5) . ?
C1U H1UA 0.9900 . ?
C1U H1UB 0.9900 . ?
C1T Cl1T 1.743(7) . ?
C1T Cl2T 1.784(6) . ?
C1T H1TA 0.9900 . ?
C1T H1TB 0.9900 . ?
C1V Cl2V 1.742(4) . ?
C1V Cl1V 1.744(4) . ?
C1V H1VA 0.9900 . ?
C1V H1VB 0.9900 . ?
C1S Cl2S 1.719(6) . ?
C1S Cl1S 1.761(6) . ?
C1S H11S 0.9900 . ?
C1S H12S 0.9900 . ?
C1R Cl2R 1.691(12) . ?
C1R Cl1R 1.763(14) . ?
C1R H11R 0.9891 . ?
C1R H12R 0.8992 . ?
O1W H11W 0.7693 . ?
O1W H12W 0.8989 . ?
O2W H21W 1.0155 . ?
O2W H22W 0.7995 . ?
O3W H31W 0.8340 . ?
O3W H32W 0.9665 . ?
O4W H41W 0.8299 . ?
O4W H42W 0.8474 . ?

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
N11A C1A C2A 110.2(2) . . ?
N11A C1A C8A 108.0(2) . . ?
C2A C1A C8A 109.8(2) . . ?
N11A C1A C9A 108.9(2) . . ?
C2A C1A C9A 110.0(2) . . ?
C8A C1A C9A 109.9(2) . . ?
C1A C2A C3A 108.9(2) . . ?
C1A C2A H2AA 109.9 . . ?
C3A C2A H2AA 109.9 . . ?
C1A C2A H2AB 109.9 . . ?
C3A C2A H2AB 109.9 . . ?
H2AA C2A H2AB 108.3 . . ?
C10A C3A C4A 110.3(3) . . ?
C10A C3A C2A 109.2(3) . . ?
C4A C3A C2A 109.4(3) . . ?
C10A C3A H3A 109.3 . . ?
C4A C3A H3A 109.3 . . ?
C2A C3A H3A 109.3 . . ?
C5A C4A C3A 109.1(2) . . ?
C5A C4A H4AA 109.9 . . ?
C3A C4A H4AA 109.9 . . ?
C5A C4A H4AB 109.9 . . ?
C3A C4A H4AB 109.9 . . ?
H4AA C4A H4AB 108.3 . . ?
C6A C5A C4A 109.3(3) . . ?
C6A C5A C9A 110.0(2) . . ?
C4A C5A C9A 109.6(2) . . ?
C6A C5A H5A 109.3 . . ?
C4A C5A H5A 109.3 . . ?
C9A C5A H5A 109.3 . . ?
C5A C6A C7A 110.0(2) . . ?
C5A C6A H6AA 109.7 . . ?
C7A C6A H6AA 109.7 . . ?
C5A C6A H6AB 109.7 . . ?
C7A C6A H6AB 109.7 . . ?
H6AA C6A H6AB 108.2 . . ?
C10A C7A C6A 109.6(2) . . ?
C10A C7A C8A 109.2(2) . . ?
C6A C7A C8A 108.8(2) . . ?
C10A C7A H7A 109.7 . . ?
C6A C7A H7A 109.7 . . ?
C8A C7A H7A 109.7 . . ?
C1A C8A C7A 109.2(2) . . ?
C1A C8A H8AA 109.8 . . ?
C7A C8A H8AA 109.8 . . ?
C1A C8A H8AB 109.8 . . ?
C7A C8A H8AB 109.8 . . ?
H8AA C8A H8AB 108.3 . . ?
C5A C9A C1A 108.4(2) . . ?
C5A C9A H9AA 110.0 . . ?
C1A C9A H9AA 110.0 . . ?
C5A C9A H9AB 110.0 . . ?
C1A C9A H9AB 110.0 . . ?
H9AA C9A H9AB 108.4 . . ?
C3A C10A C7A 109.7(3) . . ?
C3A C10A H10A 109.7 . . ?
C7A C10A H10A 109.7 . . ?
C3A C10A H10B 109.7 . . ?
C7A C10A H10B 109.7 . . ?
H10A C10A H10B 108.2 . . ?
C16A N11A C12A 118.7(2) . . ?
C16A N11A C1A 122.6(2) . . ?
C12A N11A C1A 118.6(2) . . ?
N11A C12A C13A 121.4(2) . . ?
N11A C12A H12A 119.3 . . ?
C13A C12A H12A 119.3 . . ?
C12A C13A C14A 121.1(3) . . ?
C12A C13A H13A 119.5 . . ?
C14A C13A H13A 119.5 . . ?
C15A C14A C13A 115.7(2) . . ?
C15A C14A C17A 121.9(2) . . ?
C13A C14A C17A 122.4(2) . . ?
C16A C15A C14A 121.2(3) . . ?
C16A C15A H15A 119.4 . . ?
C14A C15A H15A 119.4 . . ?
N11A C16A C15A 121.7(2) . . ?
N11A C16A H16A 119.1 . . ?
C15A C16A H16A 119.1 . . ?
C22A C17A C18A 117.7(3) . . ?
C22A C17A C14A 121.5(3) . . ?
C18A C17A C14A 120.7(3) . . ?
C19A C18A C17A 120.9(3) . . ?
C19A C18A H18A 119.5 . . ?
C17A C18A H18A 119.5 . . ?
C18A C19A C20A 121.1(3) . . ?
C18A C19A H19A 119.5 . . ?
C20A C19A H19A 119.5 . . ?
C21A C20A C19A 118.3(3) . . ?
C21A C20A C23A 121.6(3) . . ?
C19A C20A C23A 120.1(3) . . ?
C22A C21A C20A 120.6(3) . . ?
C22A C21A H21A 119.7 . . ?
C20A C21A H21A 119.7 . . ?
C21A C22A C17A 121.4(3) . . ?
C21A C22A H22A 119.3 . . ?
C17A C22A H22A 119.3 . . ?
C24A C23A C20A 178.7(4) . . ?
C23A C24A C25A 179.2(4) . . ?
C26A C25A C30A 119.1(3) . . ?
C26A C25A C24A 119.7(3) . . ?
C30A C25A C24A 121.2(3) . . ?
C27A C26A C25A 120.1(3) . . ?
C27A C26A H26A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C26A C27A C28A 120.5(3) . . ?
C26A C27A H27A 119.7 . . ?
C28A C27A H27A 119.7 . . ?
C27A C28A C29A 119.8(3) . . ?
C27A C28A N31A 115.8(3) . . ?
C29A C28A N31A 124.4(3) . . ?
C30A C29A C28A 119.5(3) . . ?
C30A C29A H29A 120.3 . . ?
C28A C29A H29A 120.3 . . ?
C29A C30A C25A 120.9(3) . . ?
C29A C30A H30A 119.5 . . ?
C25A C30A H30A 119.5 . . ?
N32A N31A C28A 115.0(3) . . ?
N31A N32A C33A 113.8(2) . . ?
C38A C33A C34A 120.1(3) . . ?
C38A C33A N32A 115.9(3) . . ?
C34A C33A N32A 124.0(3) . . ?
C35A C34A C33A 119.3(3) . . ?
C35A C34A H34A 120.4 . . ?
C33A C34A H34A 120.4 . . ?
C34A C35A C36A 120.9(3) . . ?
C34A C35A H35A 119.6 . . ?
C36A C35A H35A 119.6 . . ?
C37A C36A C35A 119.2(3) . . ?
C37A C36A C39A 120.7(3) . . ?
C35A C36A C39A 120.1(3) . . ?
C36A C37A C38A 120.1(3) . . ?
C36A C37A H37A 119.9 . . ?
C38A C37A H37A 119.9 . . ?
C37A C38A C33A 120.4(3) . . ?
C37A C38A H38A 119.8 . . ?
C33A C38A H38A 119.8 . . ?
N40A C39A C36A 177.6(3) . . ?
N11B C1B C9B 110.1(2) . . ?
N11B C1B C2B 108.4(2) . . ?
C9B C1B C2B 109.4(2) . . ?
N11B C1B C8B 109.2(2) . . ?
C9B C1B C8B 109.3(2) . . ?
C2B C1B C8B 110.5(2) . . ?
C3B C2B C1B 108.9(2) . . ?
C3B C2B H2BA 109.9 . . ?
C1B C2B H2BA 109.9 . . ?
C3B C2B H2BB 109.9 . . ?
C1B C2B H2BB 109.9 . . ?
H2BA C2B H2BB 108.3 . . ?
C4B C3B C10B 110.0(2) . . ?
C4B C3B C2B 109.8(2) . . ?
C10B C3B C2B 109.3(2) . . ?
C4B C3B H3B 109.2 . . ?
C10B C3B H3B 109.2 . . ?
C2B C3B H3B 109.2 . . ?
C3B C4B C5B 109.0(2) . . ?
C3B C4B H4BA 109.9 . . ?
C5B C4B H4BA 109.9 . . ?
C3B C4B H4BB 109.9 . . ?
C5B C4B H4BB 109.9 . . ?
H4BA C4B H4BB 108.3 . . ?
C4B C5B C6B 110.0(2) . . ?
C4B C5B C9B 109.8(2) . . ?
C6B C5B C9B 109.2(2) . . ?
C4B C5B H5B 109.3 . . ?
C6B C5B H5B 109.3 . . ?
C9B C5B H5B 109.3 . . ?
C7B C6B C5B 108.9(2) . . ?
C7B C6B H6BA 109.9 . . ?
C5B C6B H6BA 109.9 . . ?
C7B C6B H6BB 109.9 . . ?
C5B C6B H6BB 109.9 . . ?
H6BA C6B H6BB 108.3 . . ?
C6B C7B C10B 109.7(2) . . ?
C6B C7B C8B 110.1(2) . . ?
C10B C7B C8B 109.3(2) . . ?
C6B C7B H7B 109.2 . . ?
C10B C7B H7B 109.2 . . ?
C8B C7B H7B 109.2 . . ?
C7B C8B C1B 108.4(2) . . ?
C7B C8B H8BA 110.0 . . ?
C1B C8B H8BA 110.0 . . ?
C7B C8B H8BB 110.0 . . ?
C1B C8B H8BB 110.0 . . ?
H8BA C8B H8BB 108.4 . . ?
C1B C9B C5B 109.4(2) . . ?
C1B C9B H9BA 109.8 . . ?
C5B C9B H9BA 109.8 . . ?
C1B C9B H9BB 109.8 . . ?
C5B C9B H9BB 109.8 . . ?
H9BA C9B H9BB 108.2 . . ?
C7B C10B C3B 109.5(2) . . ?
C7B C10B H10C 109.8 . . ?
C3B C10B H10C 109.8 . . ?
C7B C10B H10D 109.8 . . ?
C3B C10B H10D 109.8 . . ?
H10C C10B H10D 108.2 . . ?
C12B N11B C16B 118.6(2) . . ?
C12B N11B C1B 122.1(2) . . ?
C16B N11B C1B 119.2(2) . . ?
N11B C12B C13B 121.7(2) . . ?
N11B C12B H12B 119.2 . . ?
C13B C12B H12B 119.2 . . ?
C12B C13B C14B 121.3(3) . . ?
C12B C13B H13B 118.0 . . ?
C14B C13B H13B 120.7 . . ?
C13B C14B C15B 115.8(2) . . ?
C13B C14B C17B 120.9(3) . . ?
C15B C14B C17B 123.3(3) . . ?
C16B C15B C14B 120.9(3) . . ?
C16B C15B H15B 119.5 . . ?
C14B C15B H15B 119.5 . . ?
N11B C16B C15B 121.6(2) . . ?
N11B C16B H16B 119.2 . . ?
C15B C16B H16B 119.2 . . ?
C22B C17B C18B 118.1(3) . . ?
C22B C17B C14B 121.8(3) . . ?
C18B C17B C14B 120.1(3) . . ?
C19B C18B C17B 121.3(3) . . ?
C19B C18B H18B 119.3 . . ?
C17B C18B H18B 119.3 . . ?
C18B C19B C20B 120.5(3) . . ?
C18B C19B H19B 119.8 . . ?
C20B C19B H19B 119.8 . . ?
C19B C20B C21B 118.9(3) . . ?
C19B C20B C23B 119.3(3) . . ?
C21B C20B C23B 121.7(3) . . ?
C22B C21B C20B 120.9(3) . . ?
C22B C21B H21B 119.5 . . ?
C20B C21B H21B 119.5 . . ?
C21B C22B C17B 120.2(3) . . ?
C21B C22B H22B 119.9 . . ?
C17B C22B H22B 119.9 . . ?
C24B C23B C20B 178.0(4) . . ?
C23B C24B C25B 175.9(4) . . ?
C30B C25B C26B 119.5(3) . . ?
C30B C25B C24B 119.2(3) . . ?
C26B C25B C24B 121.3(3) . . ?
C27B C26B C25B 119.4(4) . . ?
C27B C26B H26B 120.3 . . ?
C25B C26B H26B 120.3 . . ?
C26B C27B C28B 120.5(3) . . ?
C26B C27B H27B 119.7 . . ?
C28B C27B H27B 119.7 . . ?
C29B C28B C27B 119.7(3) . . ?
C29B C28B N31B 124.1(3) . . ?
C27B C28B N31B 116.3(3) . . ?
C30B C29B C28B 119.7(3) . . ?
C30B C29B H29B 120.2 . . ?
C28B C29B H29B 120.2 . . ?
C29B C30B C25B 121.1(3) . . ?
C29B C30B H30B 119.4 . . ?
C25B C30B H30B 119.4 . . ?
N32B N31B C28B 113.6(3) . . ?
N31B N32B C33B 114.6(3) . . ?
C38B C33B C34B 120.2(3) . . ?
C38B C33B N32B 116.0(3) . . ?
C34B C33B N32B 123.8(3) . . ?
C35B C34B C33B 119.5(3) . . ?
C35B C34B H34B 120.3 . . ?
C33B C34B H34B 120.3 . . ?
C34B C35B C36B 120.3(3) . . ?
C34B C35B H35B 119.8 . . ?
C36B C35B H35B 119.8 . . ?
C37B C36B C35B 120.2(3) . . ?
C37B C36B C39B 120.6(3) . . ?
C35B C36B C39B 119.2(3) . . ?
C38B C37B C36B 119.1(3) . . ?
C38B C37B H37B 120.4 . . ?
C36B C37B H37B 120.4 . . ?
C37B C38B C33B 120.6(3) . . ?
C37B C38B H38B 119.7 . . ?
C33B C38B H38B 119.7 . . ?
N40B C39B C36B 178.8(4) . . ?
N11C C1C C2C 110.3(2) . . ?
N11C C1C C9C 107.6(2) . . ?
C2C C1C C9C 109.9(2) . . ?
N11C C1C C8C 109.6(2) . . ?
C2C C1C C8C 109.1(2) . . ?
C9C C1C C8C 110.2(2) . . ?
C1C C2C C3C 108.8(2) . . ?
C1C C2C H2CA 109.9 . . ?
C3C C2C H2CA 109.9 . . ?
C1C C2C H2CB 109.9 . . ?
C3C C2C H2CB 109.9 . . ?
H2CA C2C H2CB 108.3 . . ?
C4C C3C C10C 110.2(3) . . ?
C4C C3C C2C 109.3(3) . . ?
C10C C3C C2C 109.9(3) . . ?
C4C C3C H3C 109.1 . . ?
C10C C3C H3C 109.1 . . ?
C2C C3C H3C 109.1 . . ?
C3C C4C C5C 109.2(2) . . ?
C3C C4C H4CA 109.8 . . ?
C5C C4C H4CA 109.8 . . ?
C3C C4C H4CB 109.8 . . ?
C5C C4C H4CB 109.8 . . ?
H4CA C4C H4CB 108.3 . . ?
C9C C5C C6C 109.7(2) . . ?
C9C C5C C4C 109.0(2) . . ?
C6C C5C C4C 110.1(3) . . ?
C9C C5C H5C 109.4 . . ?
C6C C5C H5C 109.4 . . ?
C4C C5C H5C 109.4 . . ?
C7C C6C C5C 109.2(2) . . ?
C7C C6C H6CA 109.8 . . ?
C5C C6C H6CA 109.8 . . ?
C7C C6C H6CB 109.8 . . ?
C5C C6C H6CB 109.8 . . ?
H6CA C6C H6CB 108.3 . . ?
C6C C7C C10C 110.0(2) . . ?
C6C C7C C8C 109.7(2) . . ?
C10C C7C C8C 109.8(2) . . ?
C6C C7C H7C 109.1 . . ?
C10C C7C H7C 109.1 . . ?
C8C C7C H7C 109.1 . . ?
C1C C8C C7C 108.7(2) . . ?
C1C C8C H8CA 109.9 . . ?
C7C C8C H8CA 109.9 . . ?
C1C C8C H8CB 109.9 . . ?
C7C C8C H8CB 109.9 . . ?
H8CA C8C H8CB 108.3 . . ?
C5C C9C C1C 109.0(2) . . ?
C5C C9C H9CA 109.9 . . ?
C1C C9C H9CA 109.9 . . ?
C5C C9C H9CB 109.9 . . ?
C1C C9C H9CB 109.9 . . ?
H9CA C9C H9CB 108.3 . . ?
C7C C10C C3C 108.5(2) . . ?
C7C C10C H10E 110.0 . . ?
C3C C10C H10E 110.0 . . ?
C7C C10C H10F 110.0 . . ?
C3C C10C H10F 110.0 . . ?
H10E C10C H10F 108.4 . . ?
C12C N11C C16C 118.7(2) . . ?
C12C N11C C1C 122.2(2) . . ?
C16C N11C C1C 119.1(2) . . ?
N11C C12C C13C 121.5(3) . . ?
N11C C12C H12C 119.3 . . ?
C13C C12C H12C 119.3 . . ?
C12C C13C C14C 121.2(3) . . ?
C12C C13C H13C 119.4 . . ?
C14C C13C H13C 119.4 . . ?
C15C C14C C13C 115.9(3) . . ?
C15C C14C C17C 122.9(3) . . ?
C13C C14C C17C 121.2(3) . . ?
C16C C15C C14C 120.9(3) . . ?
C16C C15C H15C 119.6 . . ?
C14C C15C H15C 119.6 . . ?
N11C C16C C15C 121.9(3) . . ?
N11C C16C H16C 119.1 . . ?
C15C C16C H16C 119.1 . . ?
C18C C17C C22C 117.6(3) . . ?
C18C C17C C14C 120.7(3) . . ?
C22C C17C C14C 121.6(3) . . ?
C19C C18C C17C 121.2(3) . . ?
C19C C18C H18C 119.4 . . ?
C17C C18C H18C 119.4 . . ?
C18C C19C C20C 121.1(3) . . ?
C18C C19C H19C 119.5 . . ?
C20C C19C H19C 119.5 . . ?
C21C C20C C19C 118.2(3) . . ?
C21C C20C C23C 121.8(3) . . ?
C19C C20C C23C 119.9(3) . . ?
C22C C21C C20C 120.5(3) . . ?
C22C C21C H21C 119.7 . . ?
C20C C21C H21C 119.7 . . ?
C21C C22C C17C 121.3(3) . . ?
C21C C22C H22C 119.3 . . ?
C17C C22C H22C 119.3 . . ?
C24C C23C C20C 177.3(3) . . ?
C23C C24C C25C 174.5(4) . . ?
C26C C25C C30C 118.4(3) . . ?
C26C C25C C24C 122.4(3) . . ?
C30C C25C C24C 119.2(3) . . ?
C27C C26C C25C 121.1(3) . . ?
C27C C26C H26C 119.4 . . ?
C25C C26C H26C 119.4 . . ?
C26C C27C C28C 119.7(3) . . ?
C26C C27C H27C 120.2 . . ?
C28C C27C H27C 120.2 . . ?
C29C C28C C27C 119.8(3) . . ?
C29C C28C N31C 115.4(3) . . ?
C27C C28C N31C 124.8(3) . . ?
C30C C29C C28C 120.4(3) . . ?
C30C C29C H29C 119.8 . . ?
C28C C29C H29C 119.8 . . ?
C29C C30C C25C 120.5(3) . . ?
C29C C30C H30C 119.7 . . ?
C25C C30C H30C 119.7 . . ?
N32C N31C C28C 114.5(3) . . ?
N31C N32C C33C 113.1(3) . . ?
C38C C33C C34C 120.2(3) . . ?
C38C C33C N32C 124.0(3) . . ?
C34C C33C N32C 115.8(3) . . ?
C33C C34C C35C 120.7(3) . . ?
C33C C34C H34C 119.7 . . ?
C35C C34C H34C 119.7 . . ?
C34C C35C C36C 119.1(3) . . ?
C34C C35C H35C 120.4 . . ?
C36C C35C H35C 120.4 . . ?
C35C C36C C37C 120.3(3) . . ?
C35C C36C C39C 119.9(3) . . ?
C37C C36C C39C 119.7(3) . . ?
C38C C37C C36C 120.1(3) . . ?
C38C C37C H37C 120.0 . . ?
C36C C37C H37C 120.0 . . ?
C33C C38C C37C 119.6(3) . . ?
C33C C38C H38C 120.2 . . ?
C37C C38C H38C 120.2 . . ?
N40C C39C C36C 179.1(4) . . ?
N11D C1D C9D 110.5(2) . . ?
N11D C1D C8D 109.2(2) . . ?
C9D C1D C8D 109.1(2) . . ?
N11D C1D C2D 108.2(2) . . ?
C9D C1D C2D 109.3(2) . . ?
C8D C1D C2D 110.5(2) . . ?
C3D C2D C1D 108.8(2) . . ?
C3D C2D H2DA 109.9 . . ?
C1D C2D H2DA 109.9 . . ?
C3D C2D H2DB 109.9 . . ?
C1D C2D H2DB 109.9 . . ?
H2DA C2D H2DB 108.3 . . ?
C10D C3D C2D 109.8(2) . . ?
C10D C3D C4D 110.0(2) . . ?
C2D C3D C4D 109.2(2) . . ?
C10D C3D H3D 109.3 . . ?
C2D C3D H3D 109.3 . . ?
C4D C3D H3D 109.3 . . ?
C5D C4D C3D 109.2(2) . . ?
C5D C4D H4DA 109.8 . . ?
C3D C4D H4DA 109.8 . . ?
C5D C4D H4DB 109.8 . . ?
C3D C4D H4DB 109.8 . . ?
H4DA C4D H4DB 108.3 . . ?
C6D C5D C4D 109.7(2) . . ?
C6D C5D C9D 110.3(2) . . ?
C4D C5D C9D 109.1(2) . . ?
C6D C5D H5D 109.2 . . ?
C4D C5D H5D 109.3 . . ?
C9D C5D H5D 109.3 . . ?
C5D C6D C7D 109.3(2) . . ?
C5D C6D H6DA 109.8 . . ?
C7D C6D H6DA 109.8 . . ?
C5D C6D H6DB 109.8 . . ?
C7D C6D H6DB 109.8 . . ?
H6DA C6D H6DB 108.3 . . ?
C6D C7D C10D 109.7(2) . . ?
C6D C7D C8D 109.6(2) . . ?
C10D C7D C8D 109.2(2) . . ?
C6D C7D H7D 109.4 . . ?
C10D C7D H7D 109.4 . . ?
C8D C7D H7D 109.4 . . ?
C1D C8D C7D 109.1(2) . . ?
C1D C8D H8DA 109.9 . . ?
C7D C8D H8DA 109.9 . . ?
C1D C8D H8DB 109.9 . . ?
C7D C8D H8DB 109.9 . . ?
H8DA C8D H8DB 108.3 . . ?
C1D C9D C5D 109.1(2) . . ?
C1D C9D H9DA 109.9 . . ?
C5D C9D H9DA 109.9 . . ?
C1D C9D H9DB 109.9 . . ?
C5D C9D H9DB 109.9 . . ?
H9DA C9D H9DB 108.3 . . ?
C3D C10D C7D 109.3(2) . . ?
C3D C10D H10G 109.8 . . ?
C7D C10D H10G 109.8 . . ?
C3D C10D H10H 109.8 . . ?
C7D C10D H10H 109.8 . . ?
H10G C10D H10H 108.3 . . ?
C12D N11D C16D 118.7(2) . . ?
C12D N11D C1D 122.6(2) . . ?
C16D N11D C1D 118.7(2) . . ?
N11D C12D C13D 121.6(2) . . ?
N11D C12D H12D 119.2 . . ?
C13D C12D H12D 119.2 . . ?
C12D C13D C14D 121.2(3) . . ?
C12D C13D H13D 119.4 . . ?
C14D C13D H13D 119.4 . . ?
C13D C14D C15D 115.6(2) . . ?
C13D C14D C17D 122.1(2) . . ?
C15D C14D C17D 122.2(2) . . ?
C16D C15D C14D 121.3(2) . . ?
C16D C15D H15D 119.4 . . ?
C14D C15D H15D 119.4 . . ?
N11D C16D C15D 121.5(2) . . ?
N11D C16D H16D 119.2 . . ?
C15D C16D H16D 119.2 . . ?
C18D C17D C22D 117.8(2) . . ?
C18D C17D C14D 120.8(2) . . ?
C22D C17D C14D 121.4(2) . . ?
C19D C18D C17D 121.5(3) . . ?
C19D C18D H18D 119.3 . . ?
C17D C18D H18D 119.3 . . ?
C18D C19D C20D 120.2(3) . . ?
C18D C19D H19D 119.9 . . ?
C20D C19D H19D 119.9 . . ?
C21D C20D C19D 118.8(3) . . ?
C21D C20D C23D 121.0(3) . . ?
C19D C20D C23D 120.2(3) . . ?
C22D C21D C20D 120.8(3) . . ?
C22D C21D H21D 119.6 . . ?
C20D C21D H21D 119.6 . . ?
C21D C22D C17D 120.7(3) . . ?
C21D C22D H22D 119.6 . . ?
C17D C22D H22D 119.6 . . ?
C24D C23D C20D 179.6(4) . . ?
C23D C24D C25D 178.4(4) . . ?
C30D C25D C26D 119.0(3) . . ?
C30D C25D C24D 119.9(3) . . ?
C26D C25D C24D 121.1(3) . . ?
C27D C26D C25D 119.9(3) . . ?
C27D C26D H26D 120.0 . . ?
C25D C26D H26D 120.0 . . ?
C26D C27D C28D 120.4(3) . . ?
C26D C27D H27D 119.8 . . ?
C28D C27D H27D 119.8 . . ?
C27D C28D C29D 120.1(3) . . ?
C27D C28D N31D 115.5(3) . . ?
C29D C28D N31D 124.4(3) . . ?
C30D C29D C28D 119.6(3) . . ?
C30D C29D H29D 120.2 . . ?
C28D C29D H29D 120.2 . . ?
C29D C30D C25D 121.1(3) . . ?
C29D C30D H30D 119.5 . . ?
C25D C30D H30D 119.5 . . ?
N32D N31D C28D 114.2(3) . . ?
N31D N32D C33D 113.6(3) . . ?
C38D C33D C34D 120.2(3) . . ?
C38D C33D N32D 115.1(3) . . ?
C34D C33D N32D 124.7(3) . . ?
C35D C34D C33D 119.8(3) . . ?
C35D C34D H34D 120.1 . . ?
C33D C34D H34D 120.1 . . ?
C34D C35D C36D 120.0(3) . . ?
C34D C35D H35D 120.0 . . ?
C36D C35D H35D 120.0 . . ?
C35D C36D C37D 120.6(3) . . ?
C35D C36D C39D 119.4(3) . . ?
C37D C36D C39D 120.0(3) . . ?
C38D C37D C36D 118.9(3) . . ?
C38D C37D H37D 120.6 . . ?
C36D C37D H37D 120.6 . . ?
C37D C38D C33D 120.6(3) . . ?
C37D C38D H38D 119.7 . . ?
C33D C38D H38D 119.7 . . ?
N40D C39D C36D 177.4(3) . . ?
Cl1U C1U Cl2U 112.2(2) . . ?
Cl1U C1U H1UA 109.2 . . ?
Cl2U C1U H1UA 109.2 . . ?
Cl1U C1U H1UB 109.2 . . ?
Cl2U C1U H1UB 109.2 . . ?
H1UA C1U H1UB 107.9 . . ?
Cl1T C1T Cl2T 110.8(3) . . ?
Cl1T C1T H1TA 109.5 . . ?
Cl2T C1T H1TA 109.5 . . ?
Cl1T C1T H1TB 109.5 . . ?
Cl2T C1T H1TB 109.5 . . ?
H1TA C1T H1TB 108.1 . . ?
Cl2V C1V Cl1V 112.7(2) . . ?
Cl2V C1V H1VA 109.1 . . ?
Cl1V C1V H1VA 109.1 . . ?
Cl2V C1V H1VB 109.1 . . ?
Cl1V C1V H1VB 109.1 . . ?
H1VA C1V H1VB 107.8 . . ?
Cl2S C1S Cl1S 112.3(3) . . ?
Cl2S C1S H11S 109.1 . . ?
Cl1S C1S H11S 109.1 . . ?
Cl2S C1S H12S 109.1 . . ?
Cl1S C1S H12S 109.1 . . ?
H11S C1S H12S 107.9 . . ?
Cl2R C1R Cl1R 113.3(8) . . ?
Cl2R C1R H11R 109.3 . . ?
Cl1R C1R H11R 109.2 . . ?
Cl2R C1R H12R 112.5 . . ?
Cl1R C1R H12R 105.2 . . ?
H11R C1R H12R 107.1 . . ?
H11W O1W H12W 95.1 . . ?
H21W O2W H22W 119.1 . . ?
H31W O3W H32W 105.9 . . ?
H41W O4W H42W 100.2 . . ?

_refine_diff_density_max         1.100
_refine_diff_density_min         -1.044
_refine_diff_density_rms         0.080

