# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_VKY1_1_0m_a_a
_database_code_depnum_ccdc_archive 'CCDC 2371159'
loop_
_audit_author_name
_audit_author_address
'Santhosh Babu Sukumaran'
;National Chmeical Laboratory
India
;
_audit_update_record             
;
2024-07-16 deposited with the CCDC.	2024-09-23 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            'C63 H62 Cl3 N2 S'
_chemical_formula_weight         985.55

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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                   27.701(14)
_cell_length_b                   17.066(8)
_cell_length_c                   11.137(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.043(15)
_cell_angle_gamma                90
_cell_volume                     5084(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_F_000             2084
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.265
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41125
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.200
_diffrn_reflns_theta_max         25.621
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             9517
_reflns_number_gt                8535
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.986
_reflns_Friedel_fraction_max     0.985
_reflns_Friedel_fraction_full    0.990

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1000P)²+0.4194P] 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 
;
 Flack x determined using 3635 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9517
_refine_ls_number_parameters     637
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0615
_refine_ls_wR_factor_ref         0.1728
_refine_ls_wR_factor_gt          0.1675
_refine_ls_goodness_of_fit_ref   1.275
_refine_ls_restrained_S_all      1.275
_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
S1 S 0.41948(6) 0.64806(8) -0.04142(11) 0.0235(3) Uani 1 1 d . . . . .
Cl1 Cl 0.31781(7) 0.45163(14) -0.00469(17) 0.0547(5) Uani 1 1 d . . . . .
Cl3 Cl 0.28164(9) 0.43343(14) 0.2129(2) 0.0620(6) Uani 1 1 d . . . . .
Cl2 Cl 0.34804(10) 0.31677(12) 0.1539(2) 0.0662(6) Uani 1 1 d . . . . .
N2 N 0.45032(18) 0.6563(3) 0.1021(4) 0.0210(10) Uani 1 1 d . . . . .
C22 C 0.62857(19) 0.7088(3) 0.7358(4) 0.0152(10) Uani 1 1 d . . . . .
N1 N 0.41439(18) 0.5526(3) -0.0543(4) 0.0238(10) Uani 1 1 d . . . . .
C20 C 0.47205(19) 0.8332(3) 0.4372(4) 0.0125(10) Uani 1 1 d . . . . .
C8 C 0.6084(2) 0.7883(3) 0.7167(4) 0.0154(10) Uani 1 1 d . . . . .
C9 C 0.56430(19) 0.8036(3) 0.6221(4) 0.0136(10) Uani 1 1 d . . . . .
C34 C 0.39665(19) 0.7804(3) 0.2881(4) 0.0138(10) Uani 1 1 d . . . . .
C55 C 0.4579(2) 0.5840(3) 0.1487(5) 0.0182(11) Uani 1 1 d . . . . .
C57 C 0.3361(2) 0.6508(3) 0.2005(5) 0.0192(11) Uani 1 1 d . . . . .
H57 H 0.3155 0.6062 0.1748 0.023 Uiso 1 1 calc R U . . .
C33 C 0.49345(18) 0.7544(3) 0.4529(4) 0.0129(10) Uani 1 1 d . . . . .
C36 C 0.41698(18) 0.7042(3) 0.3091(4) 0.0144(10) Uani 1 1 d . . . . .
C56 C 0.3840(2) 0.6405(3) 0.2712(5) 0.0179(11) Uani 1 1 d . . . . .
H56 H 0.3954 0.5890 0.2956 0.021 Uiso 1 1 calc R U . . .
C48 C 0.5438(2) 0.3854(3) 0.4507(5) 0.0192(11) Uani 1 1 d . . . . .
H48 H 0.5285 0.3444 0.3964 0.023 Uiso 1 1 calc R U . . .
C50 C 0.48334(19) 0.5630(3) 0.2746(5) 0.0176(11) Uani 1 1 d . . . . .
C31 C 0.60316(19) 0.6475(3) 0.6591(4) 0.0152(10) Uani 1 1 d . . . . .
C13 C 0.43589(19) 0.9882(3) 0.3905(5) 0.0157(10) Uani 1 1 d . . . . .
C7 C 0.6310(2) 0.8503(3) 0.7942(5) 0.0177(11) Uani 1 1 d . . . . .
H7 H 0.6609 0.8406 0.8568 0.021 Uiso 1 1 calc R U . . .
C19 C 0.42650(19) 0.8470(3) 0.3480(4) 0.0155(10) Uani 1 1 d . . . . .
C35 C 0.3472(2) 0.7895(3) 0.2132(5) 0.0189(11) Uani 1 1 d . . . . .
H35 H 0.3344 0.8411 0.1954 0.023 Uiso 1 1 calc R U . . .
C32 C 0.55957(18) 0.6649(3) 0.5586(5) 0.0137(10) Uani 1 1 d . . . . .
C39 C 0.5379(2) 0.6037(3) 0.4736(4) 0.0165(10) Uani 1 1 d . . . . .
C10 C 0.54394(19) 0.8801(3) 0.6070(4) 0.0143(10) Uani 1 1 d . . . . .
C54 C 0.4381(2) 0.5242(3) 0.0583(5) 0.0204(11) Uani 1 1 d . . . . .
C37 C 0.46928(18) 0.6928(3) 0.3762(4) 0.0128(10) Uani 1 1 d . . . . .
C18 C 0.40966(19) 0.9245(3) 0.3264(5) 0.0158(10) Uani 1 1 d . . . . .
H18 H 0.3791 0.9341 0.2656 0.019 Uiso 1 1 calc R U . . .
C40 C 0.5556(2) 0.5252(3) 0.4950(5) 0.0160(10) Uani 1 1 d . . . . .
C41 C 0.5933(2) 0.5058(3) 0.6052(5) 0.0174(10) Uani 1 1 d . . . . .
C49 C 0.5320(2) 0.4630(3) 0.4156(5) 0.0183(11) Uani 1 1 d . . . . .
C21 C 0.5398(2) 0.7402(3) 0.5425(4) 0.0151(10) Uani 1 1 d . . . . .
C58 C 0.3165(2) 0.7268(3) 0.1646(5) 0.0203(11) Uani 1 1 d . . . . .
C38 C 0.49603(19) 0.6209(3) 0.3730(4) 0.0144(10) Uani 1 1 d . . . . .
C30 C 0.6209(2) 0.5696(3) 0.6822(5) 0.0178(11) Uani 1 1 d . . . . .
C28 C 0.6909(2) 0.6147(3) 0.8492(5) 0.0199(11) Uani 1 1 d . . . . .
C11 C 0.49840(19) 0.8967(3) 0.5087(5) 0.0143(10) Uani 1 1 d . . . . .
C43 C 0.5776(2) 0.3663(3) 0.5636(5) 0.0167(10) Uani 1 1 d . . . . .
C5 C 0.6107(2) 0.9263(3) 0.7822(4) 0.0155(10) Uani 1 1 d . . . . .
C23 C 0.6725(2) 0.6903(3) 0.8274(5) 0.0193(11) Uani 1 1 d . . . . .
H23 H 0.6905 0.7317 0.8765 0.023 Uiso 1 1 calc R U . . .
C17 C 0.4189(2) 1.0743(3) 0.3636(5) 0.0199(11) Uani 1 1 d . . . . .
C12 C 0.4797(2) 0.9718(3) 0.4813(5) 0.0173(10) Uani 1 1 d . . . . .
H12 H 0.4978 1.0143 0.5268 0.021 Uiso 1 1 calc R U . . .
C53 C 0.4464(2) 0.4438(3) 0.0919(5) 0.0213(11) Uani 1 1 d . . . . .
H53 H 0.4310 0.4035 0.0360 0.026 Uiso 1 1 calc R U . . .
C51 C 0.4973(2) 0.4850(3) 0.2973(5) 0.0173(11) Uani 1 1 d . . . . .
C29 C 0.6641(2) 0.5551(3) 0.7760(5) 0.0189(11) Uani 1 1 d . . . . .
H29 H 0.6758 0.5027 0.7905 0.023 Uiso 1 1 calc R U . . .
C52 C 0.4764(2) 0.4261(3) 0.2039(5) 0.0188(11) Uani 1 1 d . . . . .
H52 H 0.4844 0.3726 0.2231 0.023 Uiso 1 1 calc R U . . .
C6 C 0.5673(2) 0.9392(3) 0.6891(5) 0.0165(10) Uani 1 1 d . . . . .
H6 H 0.5529 0.9900 0.6806 0.020 Uiso 1 1 calc R U . . .
C42 C 0.6023(2) 0.4279(3) 0.6375(5) 0.0191(11) Uani 1 1 d . . . . .
H42 H 0.6264 0.4156 0.7130 0.023 Uiso 1 1 calc R U . . .
C45 C 0.6440(2) 0.2607(3) 0.6292(6) 0.0262(12) Uani 1 1 d . . . . .
H45A H 0.6509 0.2091 0.6686 0.039 Uiso 1 1 calc R U . . .
H45B H 0.6649 0.3002 0.6821 0.039 Uiso 1 1 calc R U . . .
H45C H 0.6516 0.2597 0.5480 0.039 Uiso 1 1 calc R U . . .
C25 C 0.7389(2) 0.5957(3) 0.9498(5) 0.0233(12) Uani 1 1 d . . . . .
C4 C 0.6367(2) 0.9911(3) 0.8715(5) 0.0201(11) Uani 1 1 d . . . . .
C46 C 0.5877(2) 0.2815(3) 0.6116(5) 0.0212(11) Uani 1 1 d . . . . .
C59 C 0.2650(2) 0.7357(3) 0.0751(6) 0.0255(12) Uani 1 1 d . . . . .
C47 C 0.5561(2) 0.2222(3) 0.5219(5) 0.0248(12) Uani 1 1 d . . . . .
H47A H 0.5206 0.2345 0.5095 0.037 Uiso 1 1 calc R U . . .
H47B H 0.5628 0.1693 0.5568 0.037 Uiso 1 1 calc R U . . .
H47C H 0.5646 0.2246 0.4420 0.037 Uiso 1 1 calc R U . . .
C44 C 0.5744(3) 0.2740(3) 0.7369(5) 0.0273(13) Uani 1 1 d . . . . .
H44A H 0.5389 0.2858 0.7255 0.041 Uiso 1 1 calc R U . . .
H44B H 0.5946 0.3110 0.7967 0.041 Uiso 1 1 calc R U . . .
H44C H 0.5813 0.2204 0.7685 0.041 Uiso 1 1 calc R U . . .
C3 C 0.6896(3) 1.0017(4) 0.8588(6) 0.0368(15) Uani 1 1 d . . . . .
H3A H 0.6884 1.0215 0.7755 0.055 Uiso 1 1 calc R U . . .
H3B H 0.7071 0.9512 0.8714 0.055 Uiso 1 1 calc R U . . .
H3C H 0.7075 1.0392 0.9212 0.055 Uiso 1 1 calc R U . . .
C15 C 0.4160(3) 1.1140(4) 0.4858(6) 0.0346(15) Uani 1 1 d . . . . .
H15A H 0.4476 1.1062 0.5490 0.052 Uiso 1 1 calc R U . . .
H15B H 0.3886 1.0908 0.5145 0.052 Uiso 1 1 calc R U . . .
H15C H 0.4099 1.1702 0.4715 0.052 Uiso 1 1 calc R U . . .
C16 C 0.3675(2) 1.0804(3) 0.2718(6) 0.0342(15) Uani 1 1 d . . . . .
H16A H 0.3577 1.1356 0.2600 0.051 Uiso 1 1 calc R U . . .
H16B H 0.3429 1.0519 0.3045 0.051 Uiso 1 1 calc R U . . .
H16C H 0.3688 1.0577 0.1919 0.051 Uiso 1 1 calc R U . . .
C61 C 0.2265(2) 0.6873(4) 0.1222(7) 0.0338(14) Uani 1 1 d . . . . .
H61A H 0.2340 0.6314 0.1183 0.051 Uiso 1 1 calc R U . . .
H61B H 0.1929 0.6979 0.0699 0.051 Uiso 1 1 calc R U . . .
H61C H 0.2283 0.7018 0.2084 0.051 Uiso 1 1 calc R U . . .
C1 C 0.6088(3) 1.0685(3) 0.8467(6) 0.0339(15) Uani 1 1 d . . . . .
H1A H 0.6063 1.0852 0.7612 0.051 Uiso 1 1 calc R U . . .
H1B H 0.6268 1.1083 0.9047 0.051 Uiso 1 1 calc R U . . .
H1C H 0.5751 1.0619 0.8583 0.051 Uiso 1 1 calc R U . . .
C14 C 0.4570(3) 1.1158(3) 0.3085(6) 0.0319(14) Uani 1 1 d . . . . .
H14A H 0.4902 1.1120 0.3665 0.048 Uiso 1 1 calc R U . . .
H14B H 0.4477 1.1711 0.2941 0.048 Uiso 1 1 calc R U . . .
H14C H 0.4575 1.0910 0.2295 0.048 Uiso 1 1 calc R U . . .
C26 C 0.7738(2) 0.5449(4) 0.8948(6) 0.0295(13) Uani 1 1 d . . . . .
H26A H 0.7564 0.4968 0.8600 0.044 Uiso 1 1 calc R U . . .
H26B H 0.8038 0.5315 0.9603 0.044 Uiso 1 1 calc R U . . .
H26C H 0.7835 0.5741 0.8289 0.044 Uiso 1 1 calc R U . . .
C27 C 0.7250(2) 0.5488(4) 1.0537(5) 0.0313(14) Uani 1 1 d . . . . .
H27A H 0.7063 0.5825 1.0970 0.047 Uiso 1 1 calc R U . . .
H27B H 0.7555 0.5303 1.1129 0.047 Uiso 1 1 calc R U . . .
H27C H 0.7043 0.5038 1.0177 0.047 Uiso 1 1 calc R U . . .
C62 C 0.2675(2) 0.7051(4) -0.0529(6) 0.0343(14) Uani 1 1 d . . . . .
H62A H 0.2903 0.7380 -0.0852 0.051 Uiso 1 1 calc R U . . .
H62B H 0.2341 0.7067 -0.1103 0.051 Uiso 1 1 calc R U . . .
H62C H 0.2798 0.6510 -0.0448 0.051 Uiso 1 1 calc R U . . .
C60 C 0.2468(2) 0.8197(4) 0.0610(7) 0.0391(16) Uani 1 1 d . . . . .
H60A H 0.2420 0.8384 0.1404 0.059 Uiso 1 1 calc R U . . .
H60B H 0.2150 0.8224 -0.0029 0.059 Uiso 1 1 calc R U . . .
H60C H 0.2716 0.8527 0.0364 0.059 Uiso 1 1 calc R U . . .
C24 C 0.7680(2) 0.6698(4) 1.0035(6) 0.0333(14) Uani 1 1 d . . . . .
H24A H 0.7758 0.7001 0.9362 0.050 Uiso 1 1 calc R U . . .
H24B H 0.7991 0.6548 1.0639 0.050 Uiso 1 1 calc R U . . .
H24C H 0.7477 0.7017 1.0449 0.050 Uiso 1 1 calc R U . . .
C63 C 0.3316(3) 0.4163(5) 0.1504(7) 0.0441(17) Uani 1 1 d . . . . .
H63 H 0.3611 0.4461 0.2006 0.053 Uiso 1 1 calc R U . . .
C2 C 0.6386(3) 0.9669(3) 1.0055(5) 0.0312(14) Uani 1 1 d . . . . .
H2A H 0.6535 1.0093 1.0624 0.047 Uiso 1 1 calc R U . . .
H2B H 0.6588 0.9194 1.0271 0.047 Uiso 1 1 calc R U . . .
H2C H 0.6046 0.9567 1.0124 0.047 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
S1 N2 1.611(5) . ?
S1 N1 1.639(5) . ?
Cl1 C63 1.775(7) . ?
Cl3 C63 1.729(8) . ?
Cl2 C63 1.755(8) . ?
N2 C55 1.334(7) . ?
C22 C23 1.406(7) . ?
C22 C31 1.416(7) . ?
C22 C8 1.463(7) . ?
N1 C54 1.346(7) . ?
C20 C19 1.409(7) . ?
C20 C11 1.429(7) . ?
C20 C33 1.461(6) . ?
C8 C7 1.405(7) . ?
C8 C9 1.414(7) . ?
C9 C10 1.414(7) . ?
C9 C21 1.452(7) . ?
C34 C36 1.412(7) . ?
C34 C35 1.416(7) . ?
C34 C19 1.462(7) . ?
C55 C54 1.438(7) . ?
C55 C50 1.442(7) . ?
C57 C56 1.366(7) . ?
C57 C58 1.423(8) . ?
C57 H57 0.9500 . ?
C33 C37 1.409(7) . ?
C33 C21 1.427(7) . ?
C36 C56 1.413(7) . ?
C36 C37 1.460(7) . ?
C56 H56 0.9500 . ?
C48 C43 1.396(8) . ?
C48 C49 1.396(7) . ?
C48 H48 0.9500 . ?
C50 C51 1.392(7) . ?
C50 C38 1.449(7) . ?
C31 C30 1.418(7) . ?
C31 C32 1.448(7) . ?
C13 C12 1.392(7) . ?
C13 C18 1.397(7) . ?
C13 C17 1.548(7) . ?
C7 C5 1.406(7) . ?
C7 H7 0.9500 . ?
C19 C18 1.402(7) . ?
C35 C58 1.385(7) . ?
C35 H35 0.9500 . ?
C32 C21 1.390(7) . ?
C32 C39 1.432(7) . ?
C39 C38 1.419(7) . ?
C39 C40 1.425(7) . ?
C10 C6 1.402(7) . ?
C10 C11 1.468(7) . ?
C54 C53 1.426(8) . ?
C37 C38 1.439(7) . ?
C18 H18 0.9500 . ?
C40 C49 1.427(7) . ?
C40 C41 1.428(7) . ?
C41 C42 1.384(7) . ?
C41 C30 1.472(7) . ?
C49 C51 1.464(8) . ?
C58 C59 1.521(8) . ?
C30 C29 1.391(7) . ?
C28 C23 1.385(7) . ?
C28 C29 1.391(8) . ?
C28 C25 1.535(7) . ?
C11 C12 1.385(7) . ?
C43 C42 1.399(7) . ?
C43 C46 1.543(7) . ?
C5 C6 1.385(7) . ?
C5 C4 1.536(7) . ?
C23 H23 0.9500 . ?
C17 C14 1.526(8) . ?
C17 C16 1.527(8) . ?
C17 C15 1.540(8) . ?
C12 H12 0.9500 . ?
C53 C52 1.342(8) . ?
C53 H53 0.9500 . ?
C51 C52 1.455(7) . ?
C29 H29 0.9500 . ?
C52 H52 0.9500 . ?
C6 H6 0.9500 . ?
C42 H42 0.9500 . ?
C45 C46 1.563(8) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C25 C24 1.534(8) . ?
C25 C27 1.537(8) . ?
C25 C26 1.540(8) . ?
C4 C3 1.519(9) . ?
C4 C1 1.520(8) . ?
C4 C2 1.536(8) . ?
C46 C47 1.529(8) . ?
C46 C44 1.538(8) . ?
C59 C60 1.514(9) . ?
C59 C62 1.537(8) . ?
C59 C61 1.545(9) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C63 H63 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 S1 N1 100.7(2) . . ?
C55 N2 S1 107.1(4) . . ?
C23 C22 C31 118.3(5) . . ?
C23 C22 C8 122.7(5) . . ?
C31 C22 C8 119.1(4) . . ?
C54 N1 S1 105.4(4) . . ?
C19 C20 C11 120.0(4) . . ?
C19 C20 C33 120.0(4) . . ?
C11 C20 C33 119.9(4) . . ?
C7 C8 C9 118.6(4) . . ?
C7 C8 C22 121.1(5) . . ?
C9 C8 C22 120.2(4) . . ?
C10 C9 C8 119.9(4) . . ?
C10 C9 C21 120.4(4) . . ?
C8 C9 C21 119.6(4) . . ?
C36 C34 C35 118.8(4) . . ?
C36 C34 C19 119.1(4) . . ?
C35 C34 C19 122.0(4) . . ?
N2 C55 C54 113.0(5) . . ?
N2 C55 C50 126.6(5) . . ?
C54 C55 C50 120.4(5) . . ?
C56 C57 C58 121.4(5) . . ?
C56 C57 H57 119.3 . . ?
C58 C57 H57 119.3 . . ?
C37 C33 C21 119.8(4) . . ?
C37 C33 C20 120.0(4) . . ?
C21 C33 C20 120.2(4) . . ?
C34 C36 C56 117.4(5) . . ?
C34 C36 C37 120.5(4) . . ?
C56 C36 C37 122.0(4) . . ?
C57 C56 C36 121.9(5) . . ?
C57 C56 H56 119.0 . . ?
C36 C56 H56 119.0 . . ?
C43 C48 C49 121.7(5) . . ?
C43 C48 H48 119.1 . . ?
C49 C48 H48 119.1 . . ?
C51 C50 C55 117.3(4) . . ?
C51 C50 C38 120.9(5) . . ?
C55 C50 C38 121.8(5) . . ?
C22 C31 C30 119.2(5) . . ?
C22 C31 C32 120.0(4) . . ?
C30 C31 C32 120.8(4) . . ?
C12 C13 C18 117.0(4) . . ?
C12 C13 C17 119.7(4) . . ?
C18 C13 C17 123.3(5) . . ?
C8 C7 C5 122.2(5) . . ?
C8 C7 H7 118.9 . . ?
C5 C7 H7 118.9 . . ?
C18 C19 C20 118.5(4) . . ?
C18 C19 C34 122.1(5) . . ?
C20 C19 C34 119.2(4) . . ?
C58 C35 C34 123.1(5) . . ?
C58 C35 H35 118.5 . . ?
C34 C35 H35 118.5 . . ?
C21 C32 C39 120.3(5) . . ?
C21 C32 C31 120.7(4) . . ?
C39 C32 C31 118.9(4) . . ?
C38 C39 C40 120.1(4) . . ?
C38 C39 C32 119.2(4) . . ?
C40 C39 C32 120.5(5) . . ?
C6 C10 C9 118.9(4) . . ?
C6 C10 C11 120.6(4) . . ?
C9 C10 C11 120.4(4) . . ?
N1 C54 C53 126.6(5) . . ?
N1 C54 C55 113.7(5) . . ?
C53 C54 C55 119.6(5) . . ?
C33 C37 C38 119.0(4) . . ?
C33 C37 C36 117.6(4) . . ?
C38 C37 C36 123.3(4) . . ?
C13 C18 C19 122.7(5) . . ?
C13 C18 H18 118.6 . . ?
C19 C18 H18 118.6 . . ?
C39 C40 C49 120.8(5) . . ?
C39 C40 C41 120.3(4) . . ?
C49 C40 C41 118.4(5) . . ?
C42 C41 C40 119.3(5) . . ?
C42 C41 C30 121.9(5) . . ?
C40 C41 C30 118.9(4) . . ?
C48 C49 C40 119.7(5) . . ?
C48 C49 C51 123.1(5) . . ?
C40 C49 C51 117.1(5) . . ?
C32 C21 C33 120.1(4) . . ?
C32 C21 C9 120.3(4) . . ?
C33 C21 C9 119.6(4) . . ?
C35 C58 C57 116.4(5) . . ?
C35 C58 C59 123.6(5) . . ?
C57 C58 C59 120.0(5) . . ?
C39 C38 C37 118.5(4) . . ?
C39 C38 C50 116.4(4) . . ?
C37 C38 C50 125.1(4) . . ?
C29 C30 C31 119.5(5) . . ?
C29 C30 C41 121.5(5) . . ?
C31 C30 C41 119.0(5) . . ?
C23 C28 C29 117.6(5) . . ?
C23 C28 C25 122.3(5) . . ?
C29 C28 C25 120.2(5) . . ?
C12 C11 C20 118.1(5) . . ?
C12 C11 C10 122.9(4) . . ?
C20 C11 C10 119.0(4) . . ?
C48 C43 C42 117.8(5) . . ?
C48 C43 C46 123.3(5) . . ?
C42 C43 C46 118.9(5) . . ?
C6 C5 C7 117.7(4) . . ?
C6 C5 C4 122.8(4) . . ?
C7 C5 C4 119.5(5) . . ?
C28 C23 C22 123.0(5) . . ?
C28 C23 H23 118.5 . . ?
C22 C23 H23 118.5 . . ?
C14 C17 C16 108.7(5) . . ?
C14 C17 C15 110.6(5) . . ?
C16 C17 C15 107.9(5) . . ?
C14 C17 C13 108.1(4) . . ?
C16 C17 C13 112.2(4) . . ?
C15 C17 C13 109.3(4) . . ?
C11 C12 C13 123.5(5) . . ?
C11 C12 H12 118.2 . . ?
C13 C12 H12 118.2 . . ?
C52 C53 C54 118.6(5) . . ?
C52 C53 H53 120.7 . . ?
C54 C53 H53 120.7 . . ?
C50 C51 C52 119.4(5) . . ?
C50 C51 C49 119.7(4) . . ?
C52 C51 C49 120.8(5) . . ?
C28 C29 C30 122.3(5) . . ?
C28 C29 H29 118.9 . . ?
C30 C29 H29 118.9 . . ?
C53 C52 C51 123.0(5) . . ?
C53 C52 H52 118.5 . . ?
C51 C52 H52 118.5 . . ?
C5 C6 C10 122.6(5) . . ?
C5 C6 H6 118.7 . . ?
C10 C6 H6 118.7 . . ?
C41 C42 C43 122.7(5) . . ?
C41 C42 H42 118.6 . . ?
C43 C42 H42 118.6 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C24 C25 C28 112.3(5) . . ?
C24 C25 C27 110.1(5) . . ?
C28 C25 C27 108.7(5) . . ?
C24 C25 C26 107.4(5) . . ?
C28 C25 C26 110.1(4) . . ?
C27 C25 C26 108.2(5) . . ?
C3 C4 C1 109.8(5) . . ?
C3 C4 C5 109.1(4) . . ?
C1 C4 C5 112.1(5) . . ?
C3 C4 C2 109.4(5) . . ?
C1 C4 C2 107.2(5) . . ?
C5 C4 C2 109.1(4) . . ?
C47 C46 C44 107.8(4) . . ?
C47 C46 C43 111.9(4) . . ?
C44 C46 C43 109.2(4) . . ?
C47 C46 C45 108.4(4) . . ?
C44 C46 C45 109.5(5) . . ?
C43 C46 C45 110.0(4) . . ?
C60 C59 C58 113.2(5) . . ?
C60 C59 C62 108.7(5) . . ?
C58 C59 C62 108.3(5) . . ?
C60 C59 C61 107.5(5) . . ?
C58 C59 C61 109.7(5) . . ?
C62 C59 C61 109.5(5) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C44 H44A 109.5 . . ?
C46 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C46 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C17 C15 H15A 109.5 . . ?
C17 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C17 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C17 C14 H14A 109.5 . . ?
C17 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C17 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Cl3 C63 Cl2 112.6(4) . . ?
Cl3 C63 Cl1 110.0(4) . . ?
Cl2 C63 Cl1 109.9(4) . . ?
Cl3 C63 H63 108.1 . . ?
Cl2 C63 H63 108.1 . . ?
Cl1 C63 H63 108.1 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

_refine_diff_density_max         0.582
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.086



####################################################################### 
# 
# 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_VIKSIT_12JUL_23_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2371160'
loop_
_audit_author_name
_audit_author_address
'Santhosh Babu Sukumaran'
;National Chmeical Laboratory
India
;
_audit_update_record             
;
2024-07-16 deposited with the CCDC.	2024-09-23 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            'C63 H59 Cl3 N2 Se'
_chemical_formula_weight         1029.43

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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'

_cell_length_a                   11.0594(9)
_cell_length_b                   16.3603(15)
_cell_length_c                   16.3749(15)
_cell_angle_alpha                62.846(3)
_cell_angle_beta                 76.886(3)
_cell_angle_gamma                76.976(3)
_cell_volume                     2542.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9909
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      24.24

_exptl_crystal_description       needles
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_F_000             1072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.940
_shelx_estimated_absorpt_T_min   0.834
_shelx_estimated_absorpt_T_max   0.920
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            115663
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.910
_diffrn_reflns_theta_max         24.594
_diffrn_reflns_theta_full        24.594
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             16749
_reflns_number_gt                14930
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.989
_reflns_Friedel_fraction_max     0.976
_reflns_Friedel_fraction_full    0.976

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)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_abs_structure_details 
;
 Flack x determined using 6637 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.022(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         16749
_refine_ls_number_parameters     1273
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1424
_refine_ls_wR_factor_gt          0.1359
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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
Se1 Se -0.30402(5) 0.41510(4) 0.73055(4) 0.02246(19) Uani 1 1 d . . . . .
Se2 Se 0.19618(6) 0.72970(4) 0.41595(4) 0.02267(19) Uani 1 1 d . . . . .
Cl3 Cl 0.7414(2) 0.71423(17) 0.63235(17) 0.0454(6) Uani 1 1 d . . . . .
Cl6 Cl 0.2418(2) 0.63181(17) 0.71483(17) 0.0449(5) Uani 1 1 d . . . . .
Cl5 Cl 0.3869(3) 0.46112(19) 0.82397(17) 0.0620(8) Uani 1 1 d . . . . .
Cl4 Cl 0.4581(3) 0.6388(2) 0.7798(2) 0.0636(8) Uani 1 1 d . . . . .
Cl1 Cl 0.9585(3) 0.7791(2) 0.6392(2) 0.0634(8) Uani 1 1 d . . . . .
Cl2 Cl 0.8874(3) 0.82370(17) 0.46159(19) 0.0618(7) Uani 1 1 d . . . . .
N2 N -0.3104(6) 0.5252(4) 0.6290(4) 0.0228(14) Uani 1 1 d . . . . .
N4 N 0.1894(6) 0.6285(4) 0.5251(5) 0.0266(15) Uani 1 1 d . . . . .
C45 C 0.1649(6) 0.4929(4) 0.4234(4) 0.0156(14) Uani 1 1 d . . . . .
C62 C 0.2013(7) 0.5596(5) 0.3332(5) 0.0194(15) Uani 1 1 d . . . . .
H62 H 0.1470 0.6163 0.3077 0.023 Uiso 1 1 calc R U . . .
C12 C 0.2046(6) 0.2423(4) 0.7519(4) 0.0134(13) Uani 1 1 d . . . . .
C85 C 0.7054(6) 0.7515(4) 0.2425(4) 0.0146(13) Uani 1 1 d . . . . .
C11 C 0.0613(6) 0.3691(4) 0.7771(5) 0.0148(13) Uani 1 1 d . . . . .
C117 C 0.5621(6) 0.7772(5) 0.3695(4) 0.0164(14) Uani 1 1 d . . . . .
C101 C 0.6642(6) 0.4223(4) 0.4940(4) 0.0155(13) Uani 1 1 d . . . . .
C120 C 0.4526(7) 0.8040(5) 0.5029(5) 0.0186(14) Uani 1 1 d . . . . .
H120 H 0.4266 0.7802 0.5680 0.022 Uiso 1 1 calc R U . . .
C109 C 0.5238(6) 0.5709(4) 0.4432(4) 0.0161(14) Uani 1 1 d . . . . .
C46 C 0.2454(7) 0.4092(5) 0.4605(4) 0.0171(14) Uani 1 1 d . . . . .
C6 C -0.0488(7) 0.5033(5) 0.8042(5) 0.0188(14) Uani 1 1 d . . . . .
H6 H -0.0754 0.5683 0.7805 0.023 Uiso 1 1 calc R U . . .
C32 C 0.4878(6) 0.1529(5) 0.5702(4) 0.0159(14) Uani 1 1 d . . . . .
C119 C 0.5413(6) 0.8734(4) 0.3148(4) 0.0149(13) Uani 1 1 d . . . . .
C99 C 0.7448(7) 0.4600(5) 0.4095(5) 0.0180(14) Uani 1 1 d . . . . .
C104 C 0.7008(7) 0.3330(5) 0.5595(5) 0.0216(15) Uani 1 1 d . . . . .
H104 H 0.6464 0.3075 0.6161 0.026 Uiso 1 1 calc R U . . .
C39 C 0.0237(7) 0.4424(4) 0.5715(4) 0.0163(14) Uani 1 1 d . . . . .
C8 C -0.0328(7) 0.3544(5) 0.9317(5) 0.0185(14) Uani 1 1 d . . . . .
H8 H -0.0495 0.3160 0.9962 0.022 Uiso 1 1 calc R U . . .
C23 C 0.3755(6) 0.1224(4) 0.7301(4) 0.0153(13) Uani 1 1 d . . . . .
C36 C 0.2241(6) 0.3468(4) 0.5584(4) 0.0136(13) Uani 1 1 d . . . . .
C34 C 0.2946(6) 0.2090(4) 0.6919(4) 0.0130(13) Uani 1 1 d . . . . .
C35 C 0.3100(6) 0.2653(5) 0.5961(5) 0.0165(14) Uani 1 1 d . . . . .
C71 C 0.6183(7) 1.1448(5) -0.0011(5) 0.0210(15) Uani 1 1 d . . . . .
N1 N -0.1433(6) 0.3771(4) 0.6990(4) 0.0207(13) Uani 1 1 d . . . . .
C86 C 0.7956(6) 0.6915(4) 0.2098(4) 0.0138(13) Uani 1 1 d . . . . .
C59 C 0.4108(6) 0.2385(5) 0.5357(5) 0.0169(14) Uani 1 1 d . . . . .
C9 C 0.0410(6) 0.3136(4) 0.8737(4) 0.0150(14) Uani 1 1 d . . . . .
C110 C 0.5456(6) 0.4801(5) 0.5068(4) 0.0177(14) Uani 1 1 d . . . . .
C125 C 0.4187(7) 0.8988(5) 0.4475(5) 0.0222(15) Uani 1 1 d . . . . .
C87 C 0.8106(6) 0.5953(4) 0.2659(4) 0.0150(14) Uani 1 1 d . . . . .
C126 C 0.4675(7) 0.9318(5) 0.3547(5) 0.0192(14) Uani 1 1 d . . . . .
H126 H 0.4506 0.9963 0.3163 0.023 Uiso 1 1 calc R U . . .
C89 C 0.9883(6) 0.5701(4) 0.1533(4) 0.0163(14) Uani 1 1 d . . . . .
C17 C 0.0812(7) 0.1572(5) 1.0046(5) 0.0184(14) Uani 1 1 d . . . . .
H17 H 0.0218 0.1788 1.0449 0.022 Uiso 1 1 calc R U . . .
C10 C 0.1008(7) 0.2174(5) 0.9111(5) 0.0173(14) Uani 1 1 d . . . . .
C33 C 0.4699(6) 0.0919(4) 0.6714(4) 0.0145(13) Uani 1 1 d . . . . .
N3 N 0.3569(5) 0.6979(4) 0.3782(4) 0.0196(12) Uani 1 1 d . . . . .
C100 C 0.7239(6) 0.5580(4) 0.3475(4) 0.0139(13) Uani 1 1 d . . . . .
C77 C 0.6913(6) 0.8509(4) 0.1863(4) 0.0155(13) Uani 1 1 d . . . . .
C5 C -0.0818(7) 0.4468(5) 0.8995(5) 0.0211(15) Uani 1 1 d . . . . .
C116 C 0.6281(6) 0.7142(4) 0.3284(4) 0.0145(13) Uani 1 1 d . . . . .
C13 C 0.1909(6) 0.1857(4) 0.8510(4) 0.0155(13) Uani 1 1 d . . . . .
C76 C 0.6021(6) 0.9107(4) 0.2176(4) 0.0147(13) Uani 1 1 d . . . . .
C40 C 0.0458(6) 0.5060(4) 0.4805(4) 0.0161(14) Uani 1 1 d . . . . .
C38 C 0.1239(6) 0.3721(4) 0.6159(4) 0.0156(13) Uani 1 1 d . . . . .
C111 C 0.4507(7) 0.4422(5) 0.5869(5) 0.0195(15) Uani 1 1 d . . . . .
H111 H 0.4697 0.3809 0.6328 0.023 Uiso 1 1 calc R U . . .
C118 C 0.5218(6) 0.7448(5) 0.4660(4) 0.0163(14) Uani 1 1 d . . . . .
H118 H 0.5431 0.6812 0.5058 0.020 Uiso 1 1 calc R U . . .
C82 C 1.0467(6) 0.7098(5) 0.0083(5) 0.0190(14) Uani 1 1 d . . . . .
H82 H 1.1079 0.6701 -0.0129 0.023 Uiso 1 1 calc R U . . .
C21 C 0.1179(7) -0.0018(5) 1.1451(5) 0.0201(15) Uani 1 1 d . . . . .
C25 C 0.5367(6) -0.0465(4) 0.8058(4) 0.0148(13) Uani 1 1 d . . . . .
C30 C 0.5470(6) 0.0082(5) 0.7098(5) 0.0192(14) Uani 1 1 d . . . . .
H30 H 0.6084 -0.0126 0.6699 0.023 Uiso 1 1 calc R U . . .
C80 C 0.9425(6) 0.8623(4) -0.0154(4) 0.0155(13) Uani 1 1 d . . . . .
H80 H 0.9341 0.9276 -0.0517 0.019 Uiso 1 1 calc R U . . .
C24 C 0.4429(6) -0.0158(4) 0.8625(4) 0.0135(13) Uani 1 1 d . . . . .
H24 H 0.4349 -0.0519 0.9278 0.016 Uiso 1 1 calc R U . . .
C37 C 0.1280(6) 0.3278(4) 0.7144(4) 0.0147(13) Uani 1 1 d . . . . .
C83 C 0.9704(6) 0.6706(4) 0.0926(4) 0.0131(13) Uani 1 1 d . . . . .
C44 C -0.1045(6) 0.4453(5) 0.6195(4) 0.0169(14) Uani 1 1 d . . . . .
C122 C 0.3298(8) 0.9593(5) 0.4917(5) 0.0263(17) Uani 1 1 d . . . . .
C29 C 0.6261(6) -0.1368(5) 0.8450(5) 0.0196(15) Uani 1 1 d . . . . .
C84 C 0.8760(6) 0.7300(4) 0.1221(4) 0.0148(13) Uani 1 1 d . . . . .
C41 C -0.0488(7) 0.5861(5) 0.4429(5) 0.0200(15) Uani 1 1 d . . . . .
H41 H -0.0291 0.6321 0.3818 0.024 Uiso 1 1 calc R U . . .
C81 C 1.0364(6) 0.8056(4) -0.0463(4) 0.0136(13) Uani 1 1 d . . . . .
C114 C 0.3961(6) 0.6187(4) 0.4460(4) 0.0167(14) Uani 1 1 d . . . . .
C66 C 1.1264(6) 0.8455(5) -0.1373(4) 0.0201(15) Uani 1 1 d . . . . .
C75 C 0.5819(7) 1.0043(5) 0.1580(4) 0.0179(14) Uani 1 1 d . . . . .
H75 H 0.5228 1.0444 0.1800 0.022 Uiso 1 1 calc R U . . .
C105 C 0.9879(7) 0.1905(5) 0.6403(5) 0.0264(17) Uani 1 1 d . . . . .
H10A H 0.9796 0.2438 0.6545 0.040 Uiso 1 1 calc R U . . .
H10B H 1.0519 0.1974 0.5861 0.040 Uiso 1 1 calc R U . . .
H10C H 1.0128 0.1333 0.6937 0.040 Uiso 1 1 calc R U . . .
C113 C 0.3036(6) 0.5793(5) 0.5263(5) 0.0184(14) Uani 1 1 d . . . . .
C14 C 0.2617(6) 0.0966(4) 0.8878(4) 0.0142(13) Uani 1 1 d . . . . .
C22 C 0.3607(6) 0.0659(4) 0.8270(4) 0.0130(13) Uani 1 1 d . . . . .
C58 C 0.3552(6) 0.3902(5) 0.4045(4) 0.0169(14) Uani 1 1 d . . . . .
C98 C 0.8555(6) 0.4038(4) 0.3905(5) 0.0180(14) Uani 1 1 d . . . . .
C56 C 0.5286(7) 0.2709(5) 0.3828(5) 0.0205(15) Uani 1 1 d . . . . .
H56 H 0.5439 0.3119 0.3189 0.025 Uiso 1 1 calc R U . . .
C73 C 0.7349(6) 0.9821(5) 0.0391(5) 0.0174(14) Uani 1 1 d . . . . .
H73 H 0.7803 1.0062 -0.0217 0.021 Uiso 1 1 calc R U . . .
C96 C 1.0288(7) 0.3831(5) 0.2715(5) 0.0205(15) Uani 1 1 d . . . . .
H96 H 1.0447 0.3194 0.3128 0.025 Uiso 1 1 calc R U . . .
C7 C 0.0215(6) 0.4657(4) 0.7450(5) 0.0166(14) Uani 1 1 d . . . . .
H7 H 0.0435 0.5054 0.6815 0.020 Uiso 1 1 calc R U . . .
C57 C 0.4344(6) 0.3000(5) 0.4393(4) 0.0170(14) Uani 1 1 d . . . . .
C78 C 0.7615(6) 0.8871(4) 0.0970(4) 0.0143(13) Uani 1 1 d . . . . .
C1 C -0.1699(8) 0.4911(5) 0.9603(5) 0.0281(17) Uani 1 1 d . . . . .
C103 C 0.8129(7) 0.2802(5) 0.5453(5) 0.0172(14) Uani 1 1 d . . . . .
C43 C -0.1963(6) 0.5248(5) 0.5805(5) 0.0175(14) Uani 1 1 d . . . . .
C115 C 0.6244(6) 0.6157(5) 0.3724(4) 0.0167(14) Uani 1 1 d . . . . .
C79 C 0.8608(6) 0.8265(4) 0.0667(4) 0.0134(13) Uani 1 1 d . . . . .
C74 C 0.6443(6) 1.0423(4) 0.0673(4) 0.0141(13) Uani 1 1 d . . . . .
C42 C -0.1625(7) 0.5979(5) 0.4905(5) 0.0215(15) Uani 1 1 d . . . . .
H42 H -0.2193 0.6531 0.4655 0.026 Uiso 1 1 calc R U . . .
C106 C 0.8613(7) 0.1857(5) 0.6195(5) 0.0225(15) Uani 1 1 d . . . . .
C112 C 0.3373(7) 0.4905(5) 0.5983(5) 0.0219(15) Uani 1 1 d . . . . .
H112 H 0.2805 0.4658 0.6537 0.026 Uiso 1 1 calc R U . . .
C88 C 0.9115(6) 0.5354(5) 0.2386(5) 0.0172(14) Uani 1 1 d . . . . .
C60 C 0.3139(6) 0.5447(4) 0.2809(4) 0.0159(14) Uani 1 1 d . . . . .
C97 C 0.9352(6) 0.4389(4) 0.3003(4) 0.0169(14) Uani 1 1 d . . . . .
C26 C 0.6001(9) -0.1879(6) 0.9500(5) 0.036(2) Uani 1 1 d . . . . .
H26A H 0.6064 -0.1475 0.9778 0.054 Uiso 1 1 calc R U . . .
H26B H 0.6616 -0.2440 0.9715 0.054 Uiso 1 1 calc R U . . .
H26C H 0.5155 -0.2053 0.9684 0.054 Uiso 1 1 calc R U . . .
C102 C 0.8881(7) 0.3173(5) 0.4597(5) 0.0189(14) Uani 1 1 d . . . . .
H102 H 0.9651 0.2815 0.4486 0.023 Uiso 1 1 calc R U . . .
C67 C 1.1003(9) 0.9500(6) -0.1874(6) 0.034(2) Uani 1 1 d . . . . .
H67A H 1.1037 0.9774 -0.1460 0.052 Uiso 1 1 calc R U . . .
H67B H 1.0167 0.9682 -0.2064 0.052 Uiso 1 1 calc R U . . .
H67C H 1.1634 0.9722 -0.2424 0.052 Uiso 1 1 calc R U . . .
C70 C 0.5264(9) 1.2017(5) 0.0451(5) 0.035(2) Uani 1 1 d . . . . .
H70A H 0.4441 1.1807 0.0631 0.052 Uiso 1 1 calc R U . . .
H70B H 0.5189 1.2675 0.0015 0.052 Uiso 1 1 calc R U . . .
H70C H 0.5573 1.1933 0.1004 0.052 Uiso 1 1 calc R U . . .
C47 C 0.4886(7) 0.6402(5) 0.1902(5) 0.0274(17) Uani 1 1 d . . . . .
H47A H 0.5169 0.6906 0.1313 0.041 Uiso 1 1 calc R U . . .
H47B H 0.5505 0.5843 0.2015 0.041 Uiso 1 1 calc R U . . .
H47C H 0.4791 0.6586 0.2407 0.041 Uiso 1 1 calc R U . . .
C93 C 1.2037(7) 0.3470(5) 0.1566(5) 0.0225(15) Uani 1 1 d . . . . .
C108 C 0.7718(8) 0.1564(5) 0.7104(5) 0.0259(16) Uani 1 1 d . . . . .
H10D H 0.7551 0.2051 0.7323 0.039 Uiso 1 1 calc R U . . .
H10E H 0.8098 0.0985 0.7569 0.039 Uiso 1 1 calc R U . . .
H10F H 0.6929 0.1468 0.7006 0.039 Uiso 1 1 calc R U . . .
C52 C 0.7043(7) 0.1561(5) 0.3474(5) 0.0212(15) Uani 1 1 d . . . . .
C15 C 0.2349(7) 0.0390(5) 0.9819(5) 0.0196(15) Uani 1 1 d . . . . .
H15 H 0.2801 -0.0218 1.0061 0.024 Uiso 1 1 calc R U . . .
C107 C 0.8796(7) 0.1094(5) 0.5847(5) 0.0251(16) Uani 1 1 d . . . . .
H10G H 0.9140 0.0500 0.6314 0.038 Uiso 1 1 calc R U . . .
H10H H 0.9378 0.1261 0.5265 0.038 Uiso 1 1 calc R U . . .
H10I H 0.7986 0.1038 0.5743 0.038 Uiso 1 1 calc R U . . .
C55 C 0.6015(7) 0.1849(5) 0.4147(4) 0.0189(14) Uani 1 1 d . . . . .
C48 C 0.3612(7) 0.6201(5) 0.1853(5) 0.0210(15) Uani 1 1 d . . . . .
C16 C 0.1435(6) 0.0675(5) 1.0422(4) 0.0172(14) Uani 1 1 d . . . . .
C90 C 1.0806(6) 0.5097(5) 0.1270(5) 0.0178(14) Uani 1 1 d . . . . .
H90 H 1.1307 0.5334 0.0680 0.021 Uiso 1 1 calc R U . . .
C61 C 0.3881(7) 0.4594(5) 0.3175(5) 0.0187(14) Uani 1 1 d . . . . .
H61 H 0.4646 0.4479 0.2815 0.022 Uiso 1 1 calc R U . . .
C18 C 0.0248(9) 0.0449(5) 1.2021(5) 0.036(2) Uani 1 1 d . . . . .
H18A H 0.0552 0.1007 1.1930 0.055 Uiso 1 1 calc R U . . .
H18B H 0.0177 0.0017 1.2679 0.055 Uiso 1 1 calc R U . . .
H18C H -0.0575 0.0621 1.1815 0.055 Uiso 1 1 calc R U . . .
C50 C 0.2716(8) 0.7103(5) 0.1572(5) 0.0261(17) Uani 1 1 d . . . . .
H50A H 0.1925 0.7001 0.1483 0.039 Uiso 1 1 calc R U . . .
H50B H 0.3089 0.7571 0.0991 0.039 Uiso 1 1 calc R U . . .
H50C H 0.2555 0.7319 0.2060 0.039 Uiso 1 1 calc R U . . .
C19 C 0.2424(8) -0.0387(6) 1.1863(5) 0.0306(18) Uani 1 1 d . . . . .
H19A H 0.3034 -0.0669 1.1495 0.046 Uiso 1 1 calc R U . . .
H19B H 0.2274 -0.0853 1.2505 0.046 Uiso 1 1 calc R U . . .
H19C H 0.2753 0.0128 1.1851 0.046 Uiso 1 1 calc R U . . .
C31 C 0.5795(6) 0.1266(5) 0.5095(5) 0.0189(14) Uani 1 1 d . . . . .
H31 H 0.6286 0.0673 0.5332 0.023 Uiso 1 1 calc R U . . .
C91 C 1.1014(7) 0.4148(5) 0.1853(5) 0.0206(15) Uani 1 1 d . . . . .
C2 C -0.2987(8) 0.5211(6) 0.9269(6) 0.0348(19) Uani 1 1 d . . . . .
H2A H -0.3321 0.4663 0.9363 0.052 Uiso 1 1 calc R U . . .
H2B H -0.2898 0.5636 0.8608 0.052 Uiso 1 1 calc R U . . .
H2C H -0.3564 0.5524 0.9622 0.052 Uiso 1 1 calc R U . . .
C4 C -0.1193(9) 0.5762(6) 0.9479(6) 0.036(2) Uani 1 1 d . . . . .
H4A H -0.1792 0.6076 0.9823 0.054 Uiso 1 1 calc R U . . .
H4B H -0.1074 0.6189 0.8820 0.054 Uiso 1 1 calc R U . . .
H4C H -0.0388 0.5567 0.9716 0.054 Uiso 1 1 calc R U . . .
C20 C 0.0619(8) -0.0816(5) 1.1516(5) 0.0301(18) Uani 1 1 d . . . . .
H20A H -0.0176 -0.0577 1.1262 0.045 Uiso 1 1 calc R U . . .
H20B H 0.0468 -0.1262 1.2167 0.045 Uiso 1 1 calc R U . . .
H20C H 0.1203 -0.1124 1.1160 0.045 Uiso 1 1 calc R U . . .
C49 C 0.3799(7) 0.5843(5) 0.1097(5) 0.0258(16) Uani 1 1 d . . . . .
H49A H 0.2994 0.5718 0.1056 0.039 Uiso 1 1 calc R U . . .
H49B H 0.4399 0.5271 0.1260 0.039 Uiso 1 1 calc R U . . .
H49C H 0.4122 0.6315 0.0497 0.039 Uiso 1 1 calc R U . . .
C68 C 1.1171(8) 0.8035(6) -0.2005(5) 0.0338(19) Uani 1 1 d . . . . .
H68A H 1.0327 0.8222 -0.2181 0.051 Uiso 1 1 calc R U . . .
H68B H 1.1335 0.7357 -0.1681 0.051 Uiso 1 1 calc R U . . .
H68C H 1.1790 0.8254 -0.2563 0.051 Uiso 1 1 calc R U . . .
C69 C 0.7417(8) 1.1865(5) -0.0388(6) 0.0320(18) Uani 1 1 d . . . . .
H69A H 0.7767 1.1834 0.0125 0.048 Uiso 1 1 calc R U . . .
H69B H 0.7255 1.2513 -0.0837 0.048 Uiso 1 1 calc R U . . .
H69C H 0.8014 1.1512 -0.0693 0.048 Uiso 1 1 calc R U . . .
C54 C 0.6472(8) 0.1721(6) 0.2632(5) 0.0328(18) Uani 1 1 d . . . . .
H54A H 0.6173 0.2382 0.2301 0.049 Uiso 1 1 calc R U . . .
H54B H 0.5769 0.1366 0.2842 0.049 Uiso 1 1 calc R U . . .
H54C H 0.7112 0.1515 0.2216 0.049 Uiso 1 1 calc R U . . .
C72 C 0.5605(8) 1.1513(5) -0.0811(5) 0.0317(18) Uani 1 1 d . . . . .
H72A H 0.6188 1.1165 -0.1127 0.048 Uiso 1 1 calc R U . . .
H72B H 0.5443 1.2165 -0.1252 0.048 Uiso 1 1 calc R U . . .
H72C H 0.4815 1.1251 -0.0565 0.048 Uiso 1 1 calc R U . . .
C123 C 0.3813(9) 0.9473(6) 0.5769(6) 0.037(2) Uani 1 1 d . . . . .
H12A H 0.3912 0.8816 0.6204 0.055 Uiso 1 1 calc R U . . .
H12B H 0.3226 0.9831 0.6074 0.055 Uiso 1 1 calc R U . . .
H12C H 0.4628 0.9698 0.5571 0.055 Uiso 1 1 calc R U . . .
C121 C 0.2004(8) 0.9261(6) 0.5217(6) 0.0348(19) Uani 1 1 d . . . . .
H12D H 0.1684 0.9337 0.4672 0.052 Uiso 1 1 calc R U . . .
H12E H 0.1422 0.9629 0.5512 0.052 Uiso 1 1 calc R U . . .
H12F H 0.2084 0.8604 0.5658 0.052 Uiso 1 1 calc R U . . .
C92 C 1.2600(9) 0.3930(6) 0.0540(6) 0.041(2) Uani 1 1 d . . . . .
H92A H 1.1944 0.4112 0.0151 0.061 Uiso 1 1 calc R U . . .
H92B H 1.3268 0.3490 0.0393 0.061 Uiso 1 1 calc R U . . .
H92C H 1.2946 0.4481 0.0422 0.061 Uiso 1 1 calc R U . . .
C53 C 0.7584(9) 0.0524(6) 0.3935(6) 0.041(2) Uani 1 1 d . . . . .
H53A H 0.8221 0.0365 0.3486 0.062 Uiso 1 1 calc R U . . .
H53B H 0.6909 0.0145 0.4140 0.062 Uiso 1 1 calc R U . . .
H53C H 0.7967 0.0404 0.4470 0.062 Uiso 1 1 calc R U . . .
C3 C -0.1846(9) 0.4242(6) 1.0623(6) 0.039(2) Uani 1 1 d . . . . .
H3A H -0.1017 0.3993 1.0824 0.058 Uiso 1 1 calc R U . . .
H3B H -0.2265 0.3731 1.0717 0.058 Uiso 1 1 calc R U . . .
H3C H -0.2351 0.4570 1.0987 0.058 Uiso 1 1 calc R U . . .
C94 C 1.3079(8) 0.3148(6) 0.2175(6) 0.0322(19) Uani 1 1 d . . . . .
H94A H 1.3771 0.2760 0.1970 0.048 Uiso 1 1 calc R U . . .
H94B H 1.2744 0.2788 0.2824 0.048 Uiso 1 1 calc R U . . .
H94C H 1.3386 0.3691 0.2120 0.048 Uiso 1 1 calc R U . . .
C95 C 1.1471(9) 0.2630(6) 0.1723(6) 0.037(2) Uani 1 1 d . . . . .
H95A H 1.0828 0.2833 0.1319 0.056 Uiso 1 1 calc R U . . .
H95B H 1.1091 0.2335 0.2372 0.056 Uiso 1 1 calc R U . . .
H95C H 1.2132 0.2184 0.1578 0.056 Uiso 1 1 calc R U . . .
C28 C 0.6172(8) -0.2009(5) 0.8030(6) 0.036(2) Uani 1 1 d . . . . .
H28A H 0.6820 -0.2550 0.8224 0.054 Uiso 1 1 calc R U . . .
H28B H 0.6294 -0.1675 0.7352 0.054 Uiso 1 1 calc R U . . .
H28C H 0.5343 -0.2213 0.8244 0.054 Uiso 1 1 calc R U . . .
C51 C 0.8086(8) 0.2173(6) 0.3148(6) 0.0327(19) Uani 1 1 d . . . . .
H51A H 0.8399 0.2116 0.3689 0.049 Uiso 1 1 calc R U . . .
H51B H 0.7749 0.2822 0.2793 0.049 Uiso 1 1 calc R U . . .
H51C H 0.8774 0.1971 0.2756 0.049 Uiso 1 1 calc R U . . .
C63 C 0.8956(9) 0.7398(6) 0.5781(6) 0.039(2) Uani 1 1 d . . . . .
H63 H 0.9494 0.6819 0.5778 0.046 Uiso 1 1 calc R U . . .
C27 C 0.7615(8) -0.1136(6) 0.8186(6) 0.037(2) Uani 1 1 d . . . . .
H27A H 0.7683 -0.0715 0.8444 0.055 Uiso 1 1 calc R U . . .
H27B H 0.7821 -0.0836 0.7509 0.055 Uiso 1 1 calc R U . . .
H27C H 0.8199 -0.1708 0.8438 0.055 Uiso 1 1 calc R U . . .
C65 C 1.2613(8) 0.8189(6) -0.1140(6) 0.037(2) Uani 1 1 d . . . . .
H65A H 1.3201 0.8431 -0.1713 0.056 Uiso 1 1 calc R U . . .
H65B H 1.2810 0.7512 -0.0831 0.056 Uiso 1 1 calc R U . . .
H65C H 1.2686 0.8455 -0.0728 0.056 Uiso 1 1 calc R U . . .
C124 C 0.3156(10) 1.0623(6) 0.4243(6) 0.042(2) Uani 1 1 d . . . . .
H12G H 0.3982 1.0833 0.4026 0.062 Uiso 1 1 calc R U . . .
H12H H 0.2608 1.0984 0.4561 0.062 Uiso 1 1 calc R U . . .
H12I H 0.2788 1.0713 0.3713 0.062 Uiso 1 1 calc R U . . .
C64 C 0.3959(9) 0.5771(6) 0.7411(6) 0.038(2) Uani 1 1 d . . . . .
H64 H 0.4501 0.5768 0.6833 0.046 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 N1 1.787(6) . ?
Se1 N2 1.810(6) . ?
Se2 N3 1.786(6) . ?
Se2 N4 1.799(6) . ?
Cl3 C63 1.779(9) . ?
Cl6 C64 1.785(9) . ?
Cl5 C64 1.768(9) . ?
Cl4 C64 1.729(10) . ?
Cl1 C63 1.734(10) . ?
Cl2 C63 1.779(9) . ?
N2 C43 1.330(9) . ?
N4 C113 1.334(10) . ?
C45 C46 1.405(9) . ?
C45 C62 1.411(9) . ?
C45 C40 1.467(10) . ?
C62 C60 1.384(10) . ?
C62 H62 0.9500 . ?
C12 C37 1.404(9) . ?
C12 C34 1.433(9) . ?
C12 C13 1.446(9) . ?
C85 C116 1.409(9) . ?
C85 C86 1.429(9) . ?
C85 C77 1.451(9) . ?
C11 C9 1.413(9) . ?
C11 C7 1.415(9) . ?
C11 C37 1.456(9) . ?
C117 C119 1.407(9) . ?
C117 C118 1.414(9) . ?
C117 C116 1.454(9) . ?
C101 C104 1.396(10) . ?
C101 C99 1.414(9) . ?
C101 C110 1.468(10) . ?
C120 C118 1.371(10) . ?
C120 C125 1.407(10) . ?
C120 H120 0.9500 . ?
C109 C110 1.375(9) . ?
C109 C114 1.455(10) . ?
C109 C115 1.458(9) . ?
C46 C58 1.413(10) . ?
C46 C36 1.453(9) . ?
C6 C7 1.382(10) . ?
C6 C5 1.414(10) . ?
C6 H6 0.9500 . ?
C32 C31 1.392(10) . ?
C32 C59 1.401(10) . ?
C32 C33 1.487(9) . ?
C119 C126 1.408(10) . ?
C119 C76 1.474(9) . ?
C99 C98 1.422(10) . ?
C99 C100 1.451(9) . ?
C104 C103 1.380(10) . ?
C104 H104 0.9500 . ?
C39 C40 1.377(9) . ?
C39 C38 1.452(9) . ?
C39 C44 1.458(10) . ?
C8 C5 1.374(10) . ?
C8 C9 1.412(9) . ?
C8 H8 0.9500 . ?
C23 C22 1.417(9) . ?
C23 C33 1.418(10) . ?
C23 C34 1.440(9) . ?
C36 C38 1.401(10) . ?
C36 C35 1.416(9) . ?
C34 C35 1.403(9) . ?
C35 C59 1.446(10) . ?
C71 C70 1.529(10) . ?
C71 C69 1.536(11) . ?
C71 C72 1.536(10) . ?
C71 C74 1.537(9) . ?
N1 C44 1.327(9) . ?
C86 C87 1.408(9) . ?
C86 C84 1.448(9) . ?
C59 C57 1.433(9) . ?
C9 C10 1.457(9) . ?
C110 C111 1.461(10) . ?
C125 C126 1.378(10) . ?
C125 C122 1.537(10) . ?
C87 C100 1.420(9) . ?
C87 C88 1.444(9) . ?
C126 H126 0.9500 . ?
C89 C90 1.392(10) . ?
C89 C88 1.398(9) . ?
C89 C83 1.477(9) . ?
C17 C16 1.387(9) . ?
C17 C10 1.389(9) . ?
C17 H17 0.9500 . ?
C10 C13 1.421(10) . ?
C33 C30 1.389(10) . ?
N3 C114 1.323(9) . ?
C100 C115 1.395(10) . ?
C77 C76 1.408(9) . ?
C77 C78 1.412(9) . ?
C5 C1 1.538(10) . ?
C116 C115 1.441(9) . ?
C13 C14 1.414(9) . ?
C76 C75 1.388(9) . ?
C40 C41 1.458(9) . ?
C38 C37 1.442(9) . ?
C111 C112 1.347(11) . ?
C111 H111 0.9500 . ?
C118 H118 0.9500 . ?
C82 C83 1.391(10) . ?
C82 C81 1.398(9) . ?
C82 H82 0.9500 . ?
C21 C20 1.519(11) . ?
C21 C18 1.542(10) . ?
C21 C16 1.546(9) . ?
C21 C19 1.546(10) . ?
C25 C24 1.395(9) . ?
C25 C30 1.401(9) . ?
C25 C29 1.529(9) . ?
C30 H30 0.9500 . ?
C80 C79 1.391(9) . ?
C80 C81 1.397(9) . ?
C80 H80 0.9500 . ?
C24 C22 1.391(9) . ?
C24 H24 0.9500 . ?
C83 C84 1.418(9) . ?
C44 C43 1.439(10) . ?
C122 C124 1.531(11) . ?
C122 C123 1.539(12) . ?
C122 C121 1.540(12) . ?
C29 C26 1.519(10) . ?
C29 C28 1.522(11) . ?
C29 C27 1.545(11) . ?
C84 C79 1.408(9) . ?
C41 C42 1.345(11) . ?
C41 H41 0.9500 . ?
C81 C66 1.539(9) . ?
C114 C113 1.450(10) . ?
C66 C68 1.511(11) . ?
C66 C67 1.511(10) . ?
C66 C65 1.541(11) . ?
C75 C74 1.399(9) . ?
C75 H75 0.9500 . ?
C105 C106 1.541(10) . ?
C105 H10A 0.9800 . ?
C105 H10B 0.9800 . ?
C105 H10C 0.9800 . ?
C113 C112 1.426(10) . ?
C14 C15 1.395(9) . ?
C14 C22 1.469(9) . ?
C58 C61 1.386(9) . ?
C58 C57 1.465(9) . ?
C98 C102 1.381(9) . ?
C98 C97 1.466(10) . ?
C56 C57 1.382(10) . ?
C56 C55 1.383(10) . ?
C56 H56 0.9500 . ?
C73 C74 1.395(9) . ?
C73 C78 1.406(9) . ?
C73 H73 0.9500 . ?
C96 C97 1.370(10) . ?
C96 C91 1.382(10) . ?
C96 H96 0.9500 . ?
C7 H7 0.9500 . ?
C78 C79 1.465(9) . ?
C1 C3 1.518(11) . ?
C1 C4 1.529(12) . ?
C1 C2 1.537(12) . ?
C103 C102 1.395(10) . ?
C103 C106 1.537(9) . ?
C43 C42 1.443(10) . ?
C42 H42 0.9500 . ?
C106 C108 1.523(10) . ?
C106 C107 1.551(10) . ?
C112 H112 0.9500 . ?
C88 C97 1.435(9) . ?
C60 C61 1.386(10) . ?
C60 C48 1.550(9) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C102 H102 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C47 C48 1.544(10) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C93 C95 1.530(11) . ?
C93 C92 1.535(11) . ?
C93 C94 1.539(11) . ?
C93 C91 1.549(10) . ?
C108 H10D 0.9800 . ?
C108 H10E 0.9800 . ?
C108 H10F 0.9800 . ?
C52 C54 1.537(11) . ?
C52 C51 1.540(11) . ?
C52 C53 1.544(11) . ?
C52 C55 1.546(10) . ?
C15 C16 1.403(10) . ?
C15 H15 0.9500 . ?
C107 H10G 0.9800 . ?
C107 H10H 0.9800 . ?
C107 H10I 0.9800 . ?
C55 C31 1.400(9) . ?
C48 C50 1.517(10) . ?
C48 C49 1.551(10) . ?
C90 C91 1.401(9) . ?
C90 H90 0.9500 . ?
C61 H61 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C31 H31 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C63 H63 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C124 H12G 0.9800 . ?
C124 H12H 0.9800 . ?
C124 H12I 0.9800 . ?
C64 H64 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
N1 Se1 N2 94.8(3) . . ?
N3 Se2 N4 94.6(3) . . ?
C43 N2 Se1 104.9(5) . . ?
C113 N4 Se2 105.9(5) . . ?
C46 C45 C62 118.8(6) . . ?
C46 C45 C40 118.0(6) . . ?
C62 C45 C40 123.2(6) . . ?
C60 C62 C45 121.7(6) . . ?
C60 C62 H62 119.2 . . ?
C45 C62 H62 119.2 . . ?
C37 C12 C34 120.1(6) . . ?
C37 C12 C13 120.5(6) . . ?
C34 C12 C13 119.4(6) . . ?
C116 C85 C86 120.3(6) . . ?
C116 C85 C77 119.8(6) . . ?
C86 C85 C77 119.9(6) . . ?
C9 C11 C7 117.7(6) . . ?
C9 C11 C37 120.4(6) . . ?
C7 C11 C37 121.8(6) . . ?
C119 C117 C118 117.4(6) . . ?
C119 C117 C116 120.9(6) . . ?
C118 C117 C116 121.6(6) . . ?
C104 C101 C99 118.7(6) . . ?
C104 C101 C110 124.0(6) . . ?
C99 C101 C110 117.3(6) . . ?
C118 C120 C125 122.1(6) . . ?
C118 C120 H120 119.0 . . ?
C125 C120 H120 119.0 . . ?
C110 C109 C114 117.7(6) . . ?
C110 C109 C115 120.8(6) . . ?
C114 C109 C115 121.4(6) . . ?
C45 C46 C58 119.6(6) . . ?
C45 C46 C36 120.5(6) . . ?
C58 C46 C36 119.5(6) . . ?
C7 C6 C5 121.2(6) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C31 C32 C59 119.6(6) . . ?
C31 C32 C33 121.3(6) . . ?
C59 C32 C33 119.2(6) . . ?
C117 C119 C126 119.6(6) . . ?
C117 C119 C76 118.5(6) . . ?
C126 C119 C76 121.8(6) . . ?
C101 C99 C98 119.3(6) . . ?
C101 C99 C100 120.6(6) . . ?
C98 C99 C100 119.6(6) . . ?
C103 C104 C101 122.7(6) . . ?
C103 C104 H104 118.7 . . ?
C101 C104 H104 118.7 . . ?
C40 C39 C38 120.6(6) . . ?
C40 C39 C44 117.7(6) . . ?
C38 C39 C44 121.5(6) . . ?
C5 C8 C9 123.3(6) . . ?
C5 C8 H8 118.3 . . ?
C9 C8 H8 118.3 . . ?
C22 C23 C33 119.1(6) . . ?
C22 C23 C34 120.3(6) . . ?
C33 C23 C34 120.5(6) . . ?
C38 C36 C35 120.6(6) . . ?
C38 C36 C46 119.2(6) . . ?
C35 C36 C46 120.0(6) . . ?
C35 C34 C12 119.1(6) . . ?
C35 C34 C23 120.3(6) . . ?
C12 C34 C23 120.3(6) . . ?
C34 C35 C36 119.9(6) . . ?
C34 C35 C59 120.1(6) . . ?
C36 C35 C59 120.0(6) . . ?
C70 C71 C69 108.4(7) . . ?
C70 C71 C72 108.1(6) . . ?
C69 C71 C72 110.1(6) . . ?
C70 C71 C74 111.8(6) . . ?
C69 C71 C74 109.4(6) . . ?
C72 C71 C74 109.1(6) . . ?
C44 N1 Se1 106.1(5) . . ?
C87 C86 C85 119.4(6) . . ?
C87 C86 C84 120.3(6) . . ?
C85 C86 C84 120.2(6) . . ?
C32 C59 C57 119.0(6) . . ?
C32 C59 C35 120.8(6) . . ?
C57 C59 C35 120.2(6) . . ?
C8 C9 C11 118.8(6) . . ?
C8 C9 C10 121.9(6) . . ?
C11 C9 C10 119.3(6) . . ?
C109 C110 C111 119.6(6) . . ?
C109 C110 C101 119.8(6) . . ?
C111 C110 C101 120.6(6) . . ?
C126 C125 C120 116.8(7) . . ?
C126 C125 C122 123.7(6) . . ?
C120 C125 C122 119.4(6) . . ?
C86 C87 C100 119.4(6) . . ?
C86 C87 C88 119.8(6) . . ?
C100 C87 C88 120.8(6) . . ?
C125 C126 C119 122.5(6) . . ?
C125 C126 H126 118.8 . . ?
C119 C126 H126 118.8 . . ?
C90 C89 C88 119.6(6) . . ?
C90 C89 C83 121.1(6) . . ?
C88 C89 C83 119.2(6) . . ?
C16 C17 C10 123.6(7) . . ?
C16 C17 H17 118.2 . . ?
C10 C17 H17 118.2 . . ?
C17 C10 C13 118.2(6) . . ?
C17 C10 C9 122.8(6) . . ?
C13 C10 C9 118.8(6) . . ?
C30 C33 C23 119.5(6) . . ?
C30 C33 C32 121.5(6) . . ?
C23 C33 C32 118.9(6) . . ?
C114 N3 Se2 106.6(5) . . ?
C115 C100 C87 120.7(6) . . ?
C115 C100 C99 119.6(6) . . ?
C87 C100 C99 119.5(6) . . ?
C76 C77 C78 120.0(6) . . ?
C76 C77 C85 120.4(6) . . ?
C78 C77 C85 119.4(6) . . ?
C8 C5 C6 117.0(7) . . ?
C8 C5 C1 124.1(6) . . ?
C6 C5 C1 118.9(6) . . ?
C85 C116 C115 118.1(6) . . ?
C85 C116 C117 117.8(6) . . ?
C115 C116 C117 124.0(6) . . ?
C14 C13 C10 119.8(6) . . ?
C14 C13 C12 120.3(6) . . ?
C10 C13 C12 119.9(6) . . ?
C75 C76 C77 118.8(6) . . ?
C75 C76 C119 122.1(6) . . ?
C77 C76 C119 118.9(6) . . ?
C39 C40 C41 119.5(6) . . ?
C39 C40 C45 119.5(6) . . ?
C41 C40 C45 121.0(6) . . ?
C36 C38 C37 118.1(6) . . ?
C36 C38 C39 117.3(6) . . ?
C37 C38 C39 124.6(6) . . ?
C112 C111 C110 122.6(6) . . ?
C112 C111 H111 118.7 . . ?
C110 C111 H111 118.7 . . ?
C120 C118 C117 120.9(6) . . ?
C120 C118 H118 119.6 . . ?
C117 C118 H118 119.6 . . ?
C83 C82 C81 122.4(6) . . ?
C83 C82 H82 118.8 . . ?
C81 C82 H82 118.8 . . ?
C20 C21 C18 108.4(7) . . ?
C20 C21 C16 109.3(6) . . ?
C18 C21 C16 111.2(5) . . ?
C20 C21 C19 110.1(6) . . ?
C18 C21 C19 108.6(6) . . ?
C16 C21 C19 109.2(6) . . ?
C24 C25 C30 117.8(6) . . ?
C24 C25 C29 122.2(6) . . ?
C30 C25 C29 120.0(6) . . ?
C33 C30 C25 121.9(6) . . ?
C33 C30 H30 119.0 . . ?
C25 C30 H30 119.0 . . ?
C79 C80 C81 122.2(6) . . ?
C79 C80 H80 118.9 . . ?
C81 C80 H80 118.9 . . ?
C22 C24 C25 122.3(6) . . ?
C22 C24 H24 118.9 . . ?
C25 C24 H24 118.9 . . ?
C12 C37 C38 118.8(6) . . ?
C12 C37 C11 117.6(6) . . ?
C38 C37 C11 123.5(6) . . ?
C82 C83 C84 118.5(6) . . ?
C82 C83 C89 122.0(6) . . ?
C84 C83 C89 119.5(6) . . ?
N1 C44 C43 116.7(6) . . ?
N1 C44 C39 123.3(6) . . ?
C43 C44 C39 120.0(6) . . ?
C124 C122 C125 112.3(6) . . ?
C124 C122 C123 108.7(7) . . ?
C125 C122 C123 109.1(7) . . ?
C124 C122 C121 109.0(7) . . ?
C125 C122 C121 107.8(6) . . ?
C123 C122 C121 110.0(6) . . ?
C26 C29 C28 108.8(6) . . ?
C26 C29 C25 112.9(6) . . ?
C28 C29 C25 110.0(6) . . ?
C26 C29 C27 107.9(6) . . ?
C28 C29 C27 108.6(7) . . ?
C25 C29 C27 108.5(6) . . ?
C79 C84 C83 120.2(6) . . ?
C79 C84 C86 119.9(6) . . ?
C83 C84 C86 119.9(6) . . ?
C42 C41 C40 123.1(6) . . ?
C42 C41 H41 118.4 . . ?
C40 C41 H41 118.4 . . ?
C80 C81 C82 117.8(6) . . ?
C80 C81 C66 122.0(6) . . ?
C82 C81 C66 120.2(6) . . ?
N3 C114 C113 116.5(6) . . ?
N3 C114 C109 123.7(6) . . ?
C113 C114 C109 119.8(6) . . ?
C68 C66 C67 109.2(6) . . ?
C68 C66 C81 109.7(6) . . ?
C67 C66 C81 112.7(6) . . ?
C68 C66 C65 108.6(7) . . ?
C67 C66 C65 108.2(7) . . ?
C81 C66 C65 108.3(6) . . ?
C76 C75 C74 123.2(6) . . ?
C76 C75 H75 118.4 . . ?
C74 C75 H75 118.4 . . ?
C106 C105 H10A 109.5 . . ?
C106 C105 H10B 109.5 . . ?
H10A C105 H10B 109.5 . . ?
C106 C105 H10C 109.5 . . ?
H10A C105 H10C 109.5 . . ?
H10B C105 H10C 109.5 . . ?
N4 C113 C112 124.4(6) . . ?
N4 C113 C114 116.4(6) . . ?
C112 C113 C114 119.1(6) . . ?
C15 C14 C13 118.9(6) . . ?
C15 C14 C22 121.2(6) . . ?
C13 C14 C22 119.9(6) . . ?
C24 C22 C23 119.2(6) . . ?
C24 C22 C14 121.5(6) . . ?
C23 C22 C14 119.3(6) . . ?
C61 C58 C46 118.7(6) . . ?
C61 C58 C57 120.9(6) . . ?
C46 C58 C57 120.3(6) . . ?
C102 C98 C99 118.6(6) . . ?
C102 C98 C97 121.1(6) . . ?
C99 C98 C97 120.3(6) . . ?
C57 C56 C55 123.1(6) . . ?
C57 C56 H56 118.4 . . ?
C55 C56 H56 118.4 . . ?
C74 C73 C78 122.7(6) . . ?
C74 C73 H73 118.7 . . ?
C78 C73 H73 118.7 . . ?
C97 C96 C91 123.3(6) . . ?
C97 C96 H96 118.4 . . ?
C91 C96 H96 118.4 . . ?
C6 C7 C11 121.2(6) . . ?
C6 C7 H7 119.4 . . ?
C11 C7 H7 119.4 . . ?
C56 C57 C59 118.7(6) . . ?
C56 C57 C58 122.8(6) . . ?
C59 C57 C58 118.4(6) . . ?
C73 C78 C77 118.5(6) . . ?
C73 C78 C79 121.3(6) . . ?
C77 C78 C79 120.2(6) . . ?
C3 C1 C4 109.1(7) . . ?
C3 C1 C2 109.0(7) . . ?
C4 C1 C2 109.6(7) . . ?
C3 C1 C5 112.5(6) . . ?
C4 C1 C5 109.5(7) . . ?
C2 C1 C5 107.2(6) . . ?
C104 C103 C102 117.5(6) . . ?
C104 C103 C106 123.8(6) . . ?
C102 C103 C106 118.6(6) . . ?
N2 C43 C44 117.4(6) . . ?
N2 C43 C42 123.4(6) . . ?
C44 C43 C42 119.2(6) . . ?
C100 C115 C116 118.7(6) . . ?
C100 C115 C109 116.9(6) . . ?
C116 C115 C109 124.4(6) . . ?
C80 C79 C84 118.9(6) . . ?
C80 C79 C78 121.3(6) . . ?
C84 C79 C78 119.8(6) . . ?
C73 C74 C75 116.7(6) . . ?
C73 C74 C71 119.5(6) . . ?
C75 C74 C71 123.8(6) . . ?
C41 C42 C43 118.6(6) . . ?
C41 C42 H42 120.7 . . ?
C43 C42 H42 120.7 . . ?
C108 C106 C103 112.6(6) . . ?
C108 C106 C105 107.5(6) . . ?
C103 C106 C105 109.6(6) . . ?
C108 C106 C107 107.8(6) . . ?
C103 C106 C107 110.2(5) . . ?
C105 C106 C107 109.0(6) . . ?
C111 C112 C113 119.2(6) . . ?
C111 C112 H112 120.4 . . ?
C113 C112 H112 120.4 . . ?
C89 C88 C97 119.1(6) . . ?
C89 C88 C87 121.0(6) . . ?
C97 C88 C87 119.9(6) . . ?
C62 C60 C61 118.0(6) . . ?
C62 C60 C48 122.6(6) . . ?
C61 C60 C48 119.3(6) . . ?
C96 C97 C88 118.6(6) . . ?
C96 C97 C98 122.8(6) . . ?
C88 C97 C98 118.5(6) . . ?
C29 C26 H26A 109.5 . . ?
C29 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C29 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C98 C102 C103 122.8(6) . . ?
C98 C102 H102 118.6 . . ?
C103 C102 H102 118.6 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C71 C70 H70A 109.5 . . ?
C71 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C71 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C95 C93 C92 108.3(7) . . ?
C95 C93 C94 109.5(6) . . ?
C92 C93 C94 109.4(7) . . ?
C95 C93 C91 109.6(6) . . ?
C92 C93 C91 111.9(6) . . ?
C94 C93 C91 108.1(6) . . ?
C106 C108 H10D 109.5 . . ?
C106 C108 H10E 109.5 . . ?
H10D C108 H10E 109.5 . . ?
C106 C108 H10F 109.5 . . ?
H10D C108 H10F 109.5 . . ?
H10E C108 H10F 109.5 . . ?
C54 C52 C51 109.3(6) . . ?
C54 C52 C53 107.7(7) . . ?
C51 C52 C53 110.5(7) . . ?
C54 C52 C55 109.1(6) . . ?
C51 C52 C55 108.3(6) . . ?
C53 C52 C55 111.8(6) . . ?
C14 C15 C16 122.4(6) . . ?
C14 C15 H15 118.8 . . ?
C16 C15 H15 118.8 . . ?
C106 C107 H10G 109.5 . . ?
C106 C107 H10H 109.5 . . ?
H10G C107 H10H 109.5 . . ?
C106 C107 H10I 109.5 . . ?
H10G C107 H10I 109.5 . . ?
H10H C107 H10I 109.5 . . ?
C56 C55 C31 117.4(6) . . ?
C56 C55 C52 120.5(6) . . ?
C31 C55 C52 122.1(6) . . ?
C50 C48 C47 108.2(6) . . ?
C50 C48 C60 112.6(6) . . ?
C47 C48 C60 108.7(5) . . ?
C50 C48 C49 108.7(6) . . ?
C47 C48 C49 108.8(6) . . ?
C60 C48 C49 109.8(5) . . ?
C17 C16 C15 117.0(6) . . ?
C17 C16 C21 124.1(6) . . ?
C15 C16 C21 118.8(6) . . ?
C89 C90 C91 121.6(6) . . ?
C89 C90 H90 119.2 . . ?
C91 C90 H90 119.2 . . ?
C58 C61 C60 122.7(7) . . ?
C58 C61 H61 118.7 . . ?
C60 C61 H61 118.7 . . ?
C21 C18 H18A 109.5 . . ?
C21 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C21 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C21 C19 H19A 109.5 . . ?
C21 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C21 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C32 C31 C55 122.1(6) . . ?
C32 C31 H31 119.0 . . ?
C55 C31 H31 119.0 . . ?
C96 C91 C90 117.6(6) . . ?
C96 C91 C93 120.4(6) . . ?
C90 C91 C93 122.0(6) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C71 C69 H69A 109.5 . . ?
C71 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C71 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C122 C123 H12A 109.5 . . ?
C122 C123 H12B 109.5 . . ?
H12A C123 H12B 109.5 . . ?
C122 C123 H12C 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
C122 C121 H12D 109.5 . . ?
C122 C121 H12E 109.5 . . ?
H12D C121 H12E 109.5 . . ?
C122 C121 H12F 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
C93 C92 H92A 109.5 . . ?
C93 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C93 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Cl1 C63 Cl2 111.7(5) . . ?
Cl1 C63 Cl3 110.0(5) . . ?
Cl2 C63 Cl3 108.3(5) . . ?
Cl1 C63 H63 108.9 . . ?
Cl2 C63 H63 108.9 . . ?
Cl3 C63 H63 108.9 . . ?
C29 C27 H27A 109.5 . . ?
C29 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C29 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C66 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C66 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C122 C124 H12G 109.5 . . ?
C122 C124 H12H 109.5 . . ?
H12G C124 H12H 109.5 . . ?
C122 C124 H12I 109.5 . . ?
H12G C124 H12I 109.5 . . ?
H12H C124 H12I 109.5 . . ?
Cl4 C64 Cl5 112.4(5) . . ?
Cl4 C64 Cl6 109.7(5) . . ?
Cl5 C64 Cl6 108.3(5) . . ?
Cl4 C64 H64 108.8 . . ?
Cl5 C64 H64 108.8 . . ?
Cl6 C64 H64 108.8 . . ?

_refine_diff_density_max         0.711
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.097



