#------------------------------------------------------------------------------
#$Date: 2022-05-07 01:33:49 +0300 (Sat, 07 May 2022) $
#$Revision: 275153 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/49/7244904.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7244904
loop_
_publ_author_name
'Gullo, Maria Chiara'
'Marchiò, Luciano'
'Casnati, Alessandro'
'Baldini, Laura'
_publ_section_title
;
 Halogen-bonded architectures of multivalent calix[4]arenes
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00193D
_journal_year                    2022
_chemical_formula_moiety         'C40 H28 I4 O4, 2(C H2 Cl2), 2(C6 H12 N4)'
_chemical_formula_sum            'C54 H56 Cl4 I4 N8 O4'
_chemical_formula_weight         1530.46
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-01-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-01-20 deposited with the CCDC.	2022-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                100.754(4)
_cell_angle_beta                 90.152(4)
_cell_angle_gamma                105.402(4)
_cell_formula_units_Z            4
_cell_length_a                   13.1998(18)
_cell_length_b                   14.997(2)
_cell_length_c                   30.958(4)
_cell_measurement_reflns_used    9040
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.605
_cell_measurement_theta_min      2.873
_cell_volume                     5795.7(13)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 7.4
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 venture PhotonII area detector'
_diffrn_measurement_method       'omega and theta scans'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            137466
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.771
_diffrn_reflns_theta_min         2.012
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    2.386
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1492 before and 0.0844 after correction. The Ratio of minimum to maximum transmission is 0.7640. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_description       plate
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.585
_refine_diff_density_min         -1.875
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1343
_refine_ls_number_reflns         22020
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0757P)²+98.2766P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1778
_refine_ls_wR_factor_ref         0.1919
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16956
_reflns_number_total             22020
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00193d2.cif
_cod_data_source_block           1-2HMTA_fbo09mbahxdc_0m
_cod_original_cell_volume        5795.8(14)
_cod_database_code               7244904
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_max   0.832
_shelx_estimated_absorpt_t_min   0.701
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl1S-C1S = Cl2S-C1S = Cl6S-C3S = Cl5S-C3S
 1.7 with sigma of 0.02
 C4T-Cl7T
 1.7 with sigma of 0.02
 C4T-Cl8T
 1.7 with sigma of 0.02
 Cl7S-C4S = Cl8S-C4S
 1.7 with sigma of 0.02
 Cl5T-C3T = Cl6T-C3T
 1.7 with sigma of 0.02
 Cl3T-C2T = Cl4T-C2T
 1.7 with sigma of 0.02
 Cl3S-C2S = Cl4S-C2S
 1.7 with sigma of 0.02
 Cl5S-Cl6S
 2.8 with sigma of 0.04
 Cl7S-Cl8S
 2.8 with sigma of 0.04
 Cl6T-Cl5T
 2.8 with sigma of 0.04
 Cl3T-Cl4T
 2.8 with sigma of 0.04
 Cl3S-Cl4S
 2.8 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(Cl8S) = Uanis(C4S) = Uanis(Cl7S)
Uanis(Cl7T) = Uanis(C4T) = Uanis(Cl8T)
Uanis(Cl6S) = Uanis(C3S) = Uanis(Cl5S)
Uanis(Cl5T) = Uanis(Cl6T) = Uanis(C3T)
Uanis(Cl3S) = Uanis(C2S) = Uanis(Cl4S)
Uanis(Cl3T) = Uanis(C2T) = Uanis(Cl4T)
4. Others
 Sof(Cl5T)=Sof(C3T)=Sof(H3TA)=Sof(H3TB)=Sof(Cl6T)=1-FVAR(1)
 Sof(Cl5S)=Sof(Cl6S)=Sof(C3S)=Sof(H3SA)=Sof(H3SB)=FVAR(1)
 Fixed Sof: Cl3S(0.6) Cl7T(0.5) Cl8T(0.5) Cl4S(0.6) C2S(0.6) H2SA(0.6)
 H2SB(0.6) C4T(0.5) H4TA(0.5) H4TB(0.5) Cl8S(0.5) C4S(0.5) H4SA(0.5) H4SB(0.5)
 Cl7S(0.5) Cl3T(0.4) C2T(0.4) H2TA(0.4) H2TB(0.4) Cl4T(0.4)
5.a Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B), C33(H33A,H33B), C281(H28C,H28D), C211(H21C,H21D), C381(H38C,
 H38D), C71(H71A,H71B), C23(H23A,H23B), C322(H32A,H32B), C142(H14A,H14B),
 C43(H43A,H43B), C72(H72A,H72B), C141(H14C,H14D), C382(H38A,H38B), C35(H35E,
 H35F), C53(H53A,H53B), C15(H15A,H15B), C321(H32C,H32D), C212(H21A,H21B),
 C282(H28A,H28B), C14(H14E,H14F), C25(H25A,H25B), C352(H35A,H35B), C351(H35C,
 H35D), C292(H29A,H29B), C65(H65A,H65B), C13(H13A,H13B), C45(H45A,H45B),
 C34(H34A,H34B), C291(H29C,H29D), C63(H63A,H63B), C16(H16A,H16B), C56(H56A,
 H56B), C36(H36A,H36B), C24(H24A,H24B), C46(H46A,H46B), C26(H26A,H26B),
 C54(H54A,H54B), C1S(H1SA,H1SB), C66(H66A,H66B), C042(H04A,H04B), C44(H44A,
 H44B), C2S(H2SA,H2SB), C3S(H3SA,H3SB), C4T(H4TA,H4TB), C3T(H3TA,H3TB),
 C4S(H4SA,H4SB), C2T(H2TA,H2TB)
5.b Aromatic/amide H refined with riding coordinates:
 C251(H251), C232(H232), C252(H252), C242(H242), C231(H231), C112(H112),
 C161(H161), C91(H91), C32(H32), C182(H182), C41(H41), C241(H241), C52(H52),
 C31(H31), C102(H102), C92(H92), C181(H181), C51(H51), C172(H172), C42(H42),
 C111(H111), C162(H162), C171(H171), C101(H101)
;
_olex2_exptl_crystal_mounting_method cryoloop
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
I42 I 0.49929(4) 0.47332(4) -0.14989(2) 0.02201(14) Uani 1 1 d . . . . .
I41 I 0.98873(5) 0.48018(4) 0.35077(2) 0.02201(14) Uani 1 1 d . . . . .
I22 I 0.99156(5) 0.48008(4) 0.14635(2) 0.02238(14) Uani 1 1 d . . . . .
I21 I 0.49512(5) 0.47515(4) 0.64510(2) 0.02236(14) Uani 1 1 d . . . . .
I32 I 0.34050(5) 0.73360(5) -0.10658(2) 0.03314(17) Uani 1 1 d . . . . .
I31 I 0.34422(5) 0.72017(5) 0.64962(2) 0.03444(18) Uani 1 1 d . . . . .
I11 I 1.30378(5) 0.73887(5) 0.39306(2) 0.03529(18) Uani 1 1 d . . . . .
I12 I 1.30014(5) 0.72957(5) 0.14875(2) 0.03379(17) Uani 1 1 d . . . . .
Cl1S Cl 1.3293(5) 0.9321(5) 0.6007(2) 0.127(2) Uani 1 1 d D . . . .
O22 O 0.7981(5) 0.6791(5) 0.0695(2) 0.0221(14) Uani 1 1 d . . . . .
O21 O 0.8117(5) 0.6777(5) 0.5685(2) 0.0229(14) Uani 1 1 d . . . . .
Cl5S Cl 1.0972(7) 0.9065(6) 0.2849(3) 0.0629(17) Uani 0.561(10) 1 d D . P A 1
O42 O 0.8118(5) 0.6802(5) -0.0368(2) 0.0226(14) Uani 1 1 d . . . . .
O12 O 1.0145(5) 0.6534(4) 0.0181(2) 0.0232(14) Uani 1 1 d . . . . .
O41 O 0.8032(5) 0.6855(5) 0.4628(2) 0.0221(14) Uani 1 1 d . . . . .
O31 O 0.5887(5) 0.6616(4) 0.5194(2) 0.0237(14) Uani 1 1 d . . . . .
O11 O 1.0142(5) 0.6504(4) 0.5050(2) 0.0247(15) Uani 1 1 d . . . . .
O32 O 0.5814(5) 0.6557(5) 0.0088(2) 0.0258(15) Uani 1 1 d . . . . .
Cl6S Cl 1.0851(5) 0.7328(5) 0.2329(2) 0.0629(17) Uani 0.561(10) 1 d D . P A 1
Cl2S Cl 1.4277(4) 0.8957(5) 0.5218(3) 0.148(3) Uani 1 1 d D . . . .
N25 N 1.1284(6) 0.4470(6) 0.2065(2) 0.0222(17) Uani 1 1 d . . . . .
N43 N 0.1914(6) 0.3400(6) 0.7356(3) 0.0223(17) Uani 1 1 d . . . . .
N13 N 0.3403(6) 0.4399(6) 0.7052(3) 0.0214(17) Uani 1 1 d . . . . .
Cl3S Cl 1.4325(10) 0.2580(8) 0.2667(3) 0.110(2) Uani 0.6 1 d D . P B 1
N23 N 0.3410(6) 0.4359(6) 0.7844(2) 0.0209(16) Uani 1 1 d . . . . .
N35 N 1.2119(6) 0.3438(6) 0.2364(3) 0.0249(18) Uani 1 1 d . . . . .
N15 N 1.1266(6) 0.4458(6) 0.2852(3) 0.0225(17) Uani 1 1 d . . . . .
C401 C 0.8802(8) 0.5143(6) 0.3926(3) 0.023(2) Uani 1 1 d . . . . .
C341 C 0.6235(8) 0.5128(7) 0.6099(3) 0.027(2) Uani 1 1 d . . . . .
N45 N 1.2907(6) 0.5154(6) 0.2529(3) 0.0293(19) Uani 1 1 d . . . . .
C262 C 0.9392(7) 0.7688(6) -0.0799(3) 0.0195(19) Uani 1 1 d . . . . .
C402 C 0.6276(8) 0.5120(7) -0.1073(3) 0.025(2) Uani 1 1 d . . . . .
C392 C 0.7036(7) 0.5408(7) -0.0828(3) 0.022(2) Uani 1 1 d . . . . .
N33 N 0.2235(7) 0.5119(6) 0.7530(3) 0.031(2) Uani 1 1 d . . . . .
Cl7T Cl 1.3138(8) 0.8693(7) 0.0295(4) 0.099(2) Uani 0.5 1 d D . P C 1
C331 C 0.7006(7) 0.5400(7) 0.5906(3) 0.025(2) Uani 1 1 d . . . . .
C332 C 0.8219(7) 0.5416(7) 0.0918(3) 0.023(2) Uani 1 1 d . . . . .
Cl8T Cl 1.4621(8) 1.0119(8) 0.0894(5) 0.099(2) Uani 0.5 1 d D . P C 1
C342 C 0.8825(8) 0.5136(7) 0.1101(3) 0.025(2) Uani 1 1 d . . . . .
C55 C 1.1527(7) 0.3550(7) 0.1991(3) 0.024(2) Uani 1 1 d . . . . .
H55A H 1.0861 0.3040 0.1936 0.028 Uiso 1 1 calc R . . . .
H55B H 1.1939 0.3491 0.1725 0.028 Uiso 1 1 calc R . . . .
N34 N 0.2835(7) 0.8038(6) 0.8175(3) 0.035(2) Uani 1 1 d . . . . .
C221 C 0.7309(8) 0.7784(7) 0.4221(3) 0.025(2) Uani 1 1 d . . . . .
N16 N 1.4020(7) 0.8122(6) 0.3178(3) 0.035(2) Uani 1 1 d . . . . .
C33 C 0.2560(7) 0.3489(6) 0.6974(3) 0.0214(19) Uani 1 1 d . . . . .
H33A H 0.2107 0.3453 0.6713 0.026 Uiso 1 1 calc R . . . .
H33B H 0.2886 0.2958 0.6913 0.026 Uiso 1 1 calc R . . . .
N36 N 1.5538(7) 0.7863(6) 0.2765(3) 0.032(2) Uani 1 1 d . . . . .
C222 C 0.7544(7) 0.7712(7) -0.0843(3) 0.022(2) Uani 1 1 d . . . . .
C272 C 0.8343(7) 0.7372(6) -0.0683(3) 0.0169(18) Uani 1 1 d . . . . .
C251 C 0.9255(8) 0.8344(7) 0.3860(3) 0.029(2) Uani 1 1 d . . . . .
H251 H 0.9919 0.8551 0.3740 0.035 Uiso 1 1 calc R . . . .
C81 C 0.9452(8) 0.7658(7) 0.6253(3) 0.026(2) Uani 1 1 d . . . . .
C232 C 0.7796(8) 0.8304(7) -0.1141(3) 0.028(2) Uani 1 1 d . . . . .
H232 H 0.7265 0.8540 -0.1249 0.033 Uiso 1 1 calc R . . . .
C271 C 0.8162(7) 0.7437(7) 0.4317(3) 0.022(2) Uani 1 1 d . . . . .
C252 C 0.9592(8) 0.8267(7) -0.1101(3) 0.026(2) Uani 1 1 d . . . . .
H252 H 1.0290 0.8477 -0.1189 0.031 Uiso 1 1 calc R . . . .
C192 C 0.6528(7) 0.8009(7) -0.0173(3) 0.022(2) Uani 1 1 d . . . . .
C202 C 0.6248(6) 0.7541(6) 0.0178(3) 0.0194(19) Uani 1 1 d . . . . .
C122 C 0.7274(8) 0.7738(7) 0.1265(3) 0.026(2) Uani 1 1 d . . . . .
C191 C 0.6475(7) 0.8079(7) 0.4933(3) 0.022(2) Uani 1 1 d . . . . .
C281 C 1.0101(7) 0.7494(7) 0.4334(3) 0.024(2) Uani 1 1 d . . . . .
H28C H 0.9942 0.6802 0.4309 0.029 Uiso 1 1 calc R . . . .
H28D H 1.0713 0.7698 0.4157 0.029 Uiso 1 1 calc R . . . .
C242 C 0.8782(9) 0.8557(7) -0.1282(3) 0.030(2) Uani 1 1 d . . . . .
H242 H 0.8927 0.8929 -0.1503 0.037 Uiso 1 1 calc R . . . .
C261 C 0.9144(7) 0.7747(6) 0.4158(3) 0.0212(19) Uani 1 1 d . . . . .
C211 C 0.6301(7) 0.7562(7) 0.4458(3) 0.026(2) Uani 1 1 d . . . . .
H21C H 0.6054 0.6874 0.4448 0.031 Uiso 1 1 calc R . . . .
H21D H 0.5751 0.7751 0.4309 0.031 Uiso 1 1 calc R . . . .
C381 C 0.7533(7) 0.5885(7) 0.4455(3) 0.024(2) Uani 1 1 d . . . . .
H38C H 0.6871 0.5832 0.4288 0.029 Uiso 1 1 calc R . . . .
H38D H 0.7352 0.5545 0.4701 0.029 Uiso 1 1 calc R . . . .
C61 C 1.0357(6) 0.7979(7) 0.4811(3) 0.0203(19) Uani 1 1 d . . . . .
N24 N 0.1189(7) 0.7766(7) 0.7747(3) 0.035(2) Uani 1 1 d . . . . .
C201 C 0.6314(6) 0.7608(6) 0.5284(3) 0.0182(18) Uani 1 1 d . . . . .
C231 C 0.7455(8) 0.8380(7) 0.3920(3) 0.028(2) Uani 1 1 d . . . . .
H231 H 0.6891 0.8609 0.3838 0.034 Uiso 1 1 calc R . . . .
C71 C 1.0290(7) 0.7392(7) 0.5964(3) 0.026(2) Uani 1 1 d . . . . .
H71A H 1.0073 0.6706 0.5841 0.031 Uiso 1 1 calc R . . . .
H71B H 1.0960 0.7536 0.6141 0.031 Uiso 1 1 calc R . . . .
C132 C 0.8122(8) 0.7395(7) 0.1104(3) 0.025(2) Uani 1 1 d . . . . .
C372 C 0.3828(8) 0.6799(8) -0.0557(4) 0.035(3) Uani 1 1 d . . . . .
C152 C 0.6414(7) 0.8014(7) 0.0615(3) 0.023(2) Uani 1 1 d . . . . .
C23 C 0.2574(7) 0.3468(7) 0.7745(3) 0.025(2) Uani 1 1 d . . . . .
H23A H 0.2897 0.2935 0.7699 0.030 Uiso 1 1 calc R . . . .
H23B H 0.2129 0.3414 0.8001 0.030 Uiso 1 1 calc R . . . .
C22 C 1.0324(6) 0.7998(6) 0.0697(3) 0.0171(18) Uani 1 1 d . . . . .
C322 C 0.7518(7) 0.5823(7) 0.0705(3) 0.026(2) Uani 1 1 d . . . . .
H32A H 0.7331 0.5466 0.0400 0.031 Uiso 1 1 calc R . . . .
H32B H 0.6861 0.5762 0.0864 0.031 Uiso 1 1 calc R . . . .
C391 C 0.8216(7) 0.5448(7) 0.4164(3) 0.025(2) Uani 1 1 d . . . . .
C142 C 0.6259(8) 0.7488(8) 0.0995(3) 0.029(2) Uani 1 1 d . . . . .
H14A H 0.5705 0.7662 0.1181 0.035 Uiso 1 1 calc R . . . .
H14B H 0.6032 0.6800 0.0880 0.035 Uiso 1 1 calc R . . . .
C62 C 1.0435(7) 0.7976(7) -0.0094(3) 0.022(2) Uani 1 1 d . . . . .
C302 C 1.1772(8) 0.6521(7) 0.0541(4) 0.031(2) Uani 1 1 d . . . . .
C112 C 0.7438(8) 0.8373(7) 0.1667(3) 0.029(2) Uani 1 1 d . . . . .
H112 H 0.6874 0.8604 0.1787 0.035 Uiso 1 1 calc R . . . .
C12 C 1.0307(6) 0.7515(6) 0.0264(3) 0.0196(19) Uani 1 1 d . . . . .
C161 C 0.6982(8) 0.9054(7) 0.5800(3) 0.027(2) Uani 1 1 d . . . . .
H161 H 0.7169 0.9389 0.6094 0.033 Uiso 1 1 calc R . . . .
C43 C 0.2911(8) 0.5137(8) 0.7909(3) 0.031(2) Uani 1 1 d . . . . .
H43A H 0.2486 0.5105 0.8171 0.037 Uiso 1 1 calc R . . . .
H43B H 0.3467 0.5743 0.7968 0.037 Uiso 1 1 calc R . . . .
C91 C 0.9719(9) 0.8285(8) 0.6648(4) 0.035(2) Uani 1 1 d . . . . .
H91 H 1.0433 0.8498 0.6757 0.042 Uiso 1 1 calc R . . . .
C131 C 0.8397(7) 0.7371(7) 0.6098(3) 0.024(2) Uani 1 1 d . . . . .
C72 C 1.0068(7) 0.7486(6) 0.1076(3) 0.0212(19) Uani 1 1 d . . . . .
H72A H 1.0685 0.7668 0.1288 0.025 Uiso 1 1 calc R . . . .
H72B H 0.9896 0.6797 0.0966 0.025 Uiso 1 1 calc R . . . .
C21 C 1.0451(7) 0.7941(7) 0.5589(3) 0.022(2) Uani 1 1 d . . . . .
N14 N 0.2839(7) 0.7861(7) 0.7377(3) 0.036(2) Uani 1 1 d . . . . .
C32 C 1.0520(7) 0.8970(6) 0.0766(3) 0.0201(19) Uani 1 1 d . . . . .
H32 H 1.0532 0.9310 0.1058 0.024 Uiso 1 1 calc R . . . .
C311 C 1.2317(8) 0.6827(8) 0.4431(4) 0.034(2) Uani 1 1 d . . . . .
C141 C 0.6533(7) 0.7541(8) 0.6098(3) 0.027(2) Uani 1 1 d . . . . .
H14C H 0.6060 0.7747 0.6319 0.033 Uiso 1 1 calc R . . . .
H14D H 0.6244 0.6856 0.5985 0.033 Uiso 1 1 calc R . . . .
C382 C 0.7988(7) 0.5831(7) -0.0539(3) 0.025(2) Uani 1 1 d . . . . .
H38A H 0.7952 0.5493 -0.0291 0.030 Uiso 1 1 calc R . . . .
H38B H 0.8608 0.5755 -0.0705 0.030 Uiso 1 1 calc R . . . .
C35 C 1.0699(7) 0.4556(7) 0.2466(3) 0.023(2) Uani 1 1 d . . . . .
H35E H 1.0549 0.5179 0.2523 0.028 Uiso 1 1 calc R . . . .
H35F H 1.0017 0.4066 0.2418 0.028 Uiso 1 1 calc R . . . .
C182 C 0.6914(7) 0.8987(7) -0.0072(3) 0.026(2) Uani 1 1 d . . . . .
H182 H 0.7086 0.9327 -0.0304 0.031 Uiso 1 1 calc R . . . .
C53 C 0.2889(8) 0.5177(7) 0.7145(3) 0.027(2) Uani 1 1 d . . . . .
H53A H 0.3436 0.5788 0.7199 0.032 Uiso 1 1 calc R . . . .
H53B H 0.2443 0.5155 0.6884 0.032 Uiso 1 1 calc R . . . .
N26 N 1.4019(7) 0.8048(7) 0.2376(3) 0.036(2) Uani 1 1 d . . . . .
C15 C 1.1508(7) 0.3532(7) 0.2758(3) 0.026(2) Uani 1 1 d . . . . .
H15A H 1.1913 0.3464 0.3013 0.031 Uiso 1 1 calc R . . . .
H15B H 1.0843 0.3022 0.2713 0.031 Uiso 1 1 calc R . . . .
C321 C 0.7961(8) 0.5804(7) 0.5693(3) 0.025(2) Uani 1 1 d . . . . .
H32C H 0.8575 0.5726 0.5851 0.030 Uiso 1 1 calc R . . . .
H32D H 0.7922 0.5449 0.5387 0.030 Uiso 1 1 calc R . . . .
C41 C 1.0776(7) 0.9428(7) 0.5355(3) 0.024(2) Uani 1 1 d . . . . .
H41 H 1.0975 1.0098 0.5424 0.029 Uiso 1 1 calc R . . . .
C241 C 0.8426(8) 0.8643(7) 0.3736(3) 0.028(2) Uani 1 1 d . . . . .
H241 H 0.8512 0.9034 0.3523 0.034 Uiso 1 1 calc R . . . .
C212 C 0.6460(7) 0.7495(7) -0.0650(3) 0.025(2) Uani 1 1 d . . . . .
H21A H 0.5963 0.7695 -0.0826 0.029 Uiso 1 1 calc R . . . .
H21B H 0.6190 0.6807 -0.0665 0.029 Uiso 1 1 calc R . . . .
C312 C 1.2259(8) 0.6757(8) 0.0876(4) 0.033(2) Uani 1 1 d . . . . .
C282 C 1.0276(7) 0.7458(7) -0.0567(3) 0.024(2) Uani 1 1 d . . . . .
H28A H 1.0102 0.6770 -0.0576 0.028 Uiso 1 1 calc R . . . .
H28B H 1.0934 0.7642 -0.0720 0.028 Uiso 1 1 calc R . . . .
C14 C 0.3307(8) 0.7683(9) 0.7778(4) 0.042(3) Uani 1 1 d . . . . .
H14E H 0.3206 0.6996 0.7751 0.051 Uiso 1 1 calc R . . . .
H14F H 0.4073 0.7991 0.7802 0.051 Uiso 1 1 calc R . . . .
C11 C 1.0325(6) 0.7482(7) 0.5150(3) 0.022(2) Uani 1 1 d . . . . .
C361 C 0.4245(7) 0.6559(7) 0.5541(3) 0.027(2) Uani 1 1 d . . . . .
C301 C 1.1793(8) 0.6520(7) 0.4713(4) 0.031(2) Uani 1 1 d . . . . .
C371 C 0.3882(8) 0.6755(8) 0.5877(3) 0.029(2) Uani 1 1 d . . . . .
C25 C 1.2274(8) 0.5206(8) 0.2919(3) 0.030(2) Uani 1 1 d . . . . .
H25A H 1.2129 0.5830 0.2985 0.036 Uiso 1 1 calc R . . . .
H25B H 1.2682 0.5144 0.3175 0.036 Uiso 1 1 calc R . . . .
C352 C 0.4684(7) 0.6283(8) 0.0099(4) 0.032(2) Uani 1 1 d . . . . .
H35A H 0.4476 0.6591 0.0384 0.039 Uiso 1 1 calc R . . . .
H35B H 0.4433 0.5593 0.0078 0.039 Uiso 1 1 calc R . . . .
C52 C 1.0628(7) 0.8961(7) -0.0011(3) 0.0216(19) Uani 1 1 d . . . . .
H52 H 1.0710 0.9286 -0.0250 0.026 Uiso 1 1 calc R . . . .
C362 C 0.4179(8) 0.6550(7) -0.0265(4) 0.030(2) Uani 1 1 d . . . . .
C31 C 1.0664(7) 0.8912(7) 0.5686(3) 0.022(2) Uani 1 1 d . . . . .
H31 H 1.0733 0.9229 0.5985 0.027 Uiso 1 1 calc R . . . .
C102 C 0.8432(8) 0.8678(7) 0.1897(3) 0.030(2) Uani 1 1 d . . . . .
H102 H 0.8532 0.9087 0.2176 0.036 Uiso 1 1 calc R . . . .
C92 C 0.9252(8) 0.8371(7) 0.1708(3) 0.029(2) Uani 1 1 d . . . . .
H92 H 0.9927 0.8598 0.1858 0.035 Uiso 1 1 calc R . . . .
C351 C 0.4751(7) 0.6326(8) 0.5121(3) 0.030(2) Uani 1 1 d . . . . .
H35C H 0.4512 0.5638 0.5005 0.036 Uiso 1 1 calc R . . . .
H35D H 0.4541 0.6651 0.4900 0.036 Uiso 1 1 calc R . . . .
C181 C 0.6873(8) 0.9067(7) 0.5030(3) 0.028(2) Uani 1 1 d . . . . .
H181 H 0.6983 0.9407 0.4797 0.034 Uiso 1 1 calc R . . . .
C51 C 1.0593(7) 0.8954(7) 0.4920(3) 0.023(2) Uani 1 1 d . . . . .
H51 H 1.0631 0.9305 0.4692 0.027 Uiso 1 1 calc R . . . .
C292 C 1.1118(8) 0.6260(8) 0.0120(4) 0.030(2) Uani 1 1 d . . . . .
H29A H 1.1519 0.6576 -0.0105 0.036 Uiso 1 1 calc R . . . .
H29B H 1.0954 0.5570 0.0012 0.036 Uiso 1 1 calc R . . . .
C65 C 1.2286(8) 0.5211(7) 0.2138(3) 0.028(2) Uani 1 1 d . . . . .
H65A H 1.2144 0.5837 0.2182 0.034 Uiso 1 1 calc R . . . .
H65B H 1.2702 0.5146 0.1874 0.034 Uiso 1 1 calc R . . . .
N46 N 1.5163(8) 0.9387(7) 0.2877(4) 0.044(2) Uani 1 1 d . . . . .
C172 C 0.7051(9) 0.9473(8) 0.0357(4) 0.035(3) Uani 1 1 d . . . . .
H172 H 0.7323 1.0139 0.0419 0.042 Uiso 1 1 calc R . . . .
C42 C 1.0701(7) 0.9466(6) 0.0423(3) 0.022(2) Uani 1 1 d . . . . .
H42 H 1.0871 1.0135 0.0481 0.027 Uiso 1 1 calc R . . . .
C13 C 0.4042(7) 0.4435(7) 0.7448(3) 0.0211(19) Uani 1 1 d . . . . .
H13A H 0.4605 0.5036 0.7507 0.025 Uiso 1 1 calc R . . . .
H13B H 0.4382 0.3914 0.7393 0.025 Uiso 1 1 calc R . . . .
C45 C 1.3104(7) 0.4219(8) 0.2441(4) 0.031(2) Uani 1 1 d . . . . .
H45A H 1.3518 0.4155 0.2695 0.038 Uiso 1 1 calc R . . . .
H45B H 1.3529 0.4167 0.2179 0.038 Uiso 1 1 calc R . . . .
C121 C 0.7626(7) 0.7734(7) 0.6311(3) 0.024(2) Uani 1 1 d . . . . .
C34 C 0.1702(8) 0.7417(8) 0.7350(3) 0.033(2) Uani 1 1 d . . . . .
H34A H 0.1576 0.6725 0.7314 0.040 Uiso 1 1 calc R . . . .
H34B H 0.1380 0.7545 0.7087 0.040 Uiso 1 1 calc R . . . .
C111 C 0.7934(10) 0.8345(8) 0.6715(4) 0.039(3) Uani 1 1 d . . . . .
H111 H 0.7422 0.8587 0.6876 0.046 Uiso 1 1 calc R . . . .
C82 C 0.9134(7) 0.7740(7) 0.1305(3) 0.026(2) Uani 1 1 d . . . . .
C151 C 0.6588(7) 0.8070(7) 0.5722(3) 0.023(2) Uani 1 1 d . . . . .
C291 C 1.1089(8) 0.6212(7) 0.5055(4) 0.033(2) Uani 1 1 d . . . . .
H29C H 1.0904 0.5516 0.5013 0.039 Uiso 1 1 calc R . . . .
H29D H 1.1465 0.6473 0.5347 0.039 Uiso 1 1 calc R . . . .
C63 C 0.1444(7) 0.4209(8) 0.7443(3) 0.030(2) Uani 1 1 d . . . . .
H63A H 0.0982 0.4179 0.7185 0.036 Uiso 1 1 calc R . . . .
H63B H 0.1001 0.4155 0.7700 0.036 Uiso 1 1 calc R . . . .
N44 N 0.2543(10) 0.9277(7) 0.7821(4) 0.054(3) Uani 1 1 d . . . . .
C162 C 0.6794(8) 0.8990(7) 0.0696(4) 0.031(2) Uani 1 1 d . . . . .
H162 H 0.6878 0.9331 0.0991 0.037 Uiso 1 1 calc R . . . .
Cl4S Cl 1.3313(10) 0.0835(8) 0.2107(3) 0.110(2) Uani 0.6 1 d D . P B 1
C16 C 1.4860(9) 0.7627(8) 0.3127(4) 0.035(3) Uani 1 1 d . . . . .
H16A H 1.5299 0.7798 0.3406 0.042 Uiso 1 1 calc R . . . .
H16B H 1.4532 0.6938 0.3071 0.042 Uiso 1 1 calc R . . . .
C56 C 1.4848(9) 0.7571(8) 0.2357(3) 0.032(2) Uani 1 1 d . . . . .
H56A H 1.5280 0.7708 0.2105 0.038 Uiso 1 1 calc R . . . .
H56B H 1.4526 0.6881 0.2308 0.038 Uiso 1 1 calc R . . . .
C36 C 1.3395(8) 0.7841(8) 0.2752(4) 0.037(3) Uani 1 1 d . . . . .
H36A H 1.3048 0.7156 0.2701 0.044 Uiso 1 1 calc R . . . .
H36B H 1.2836 0.8173 0.2770 0.044 Uiso 1 1 calc R . . . .
C24 C 0.1711(9) 0.7592(8) 0.8123(4) 0.039(3) Uani 1 1 d . . . . .
H24A H 0.1593 0.6903 0.8094 0.047 Uiso 1 1 calc R . . . .
H24B H 0.1381 0.7818 0.8393 0.047 Uiso 1 1 calc R . . . .
C171 C 0.7106(8) 0.9549(8) 0.5460(3) 0.032(2) Uani 1 1 d . . . . .
H171 H 0.7351 1.0218 0.5522 0.039 Uiso 1 1 calc R . . . .
C101 C 0.8957(10) 0.8610(8) 0.6889(4) 0.040(3) Uani 1 1 d . . . . .
H101 H 0.9139 0.9011 0.7170 0.048 Uiso 1 1 calc R . . . .
C46 C 1.5989(9) 0.8883(8) 0.2840(4) 0.039(3) Uani 1 1 d . . . . .
H46A H 1.6432 0.9047 0.2594 0.047 Uiso 1 1 calc R . . . .
H46B H 1.6446 0.9088 0.3114 0.047 Uiso 1 1 calc R . . . .
C26 C 1.4531(10) 0.9137(8) 0.3236(4) 0.047(3) Uani 1 1 d . . . . .
H26A H 1.3983 0.9482 0.3266 0.057 Uiso 1 1 calc R . . . .
H26B H 1.4981 0.9342 0.3512 0.057 Uiso 1 1 calc R . . . .
C54 C 0.1381(11) 0.8793(9) 0.7800(5) 0.052(3) Uani 1 1 d . . . . .
H54A H 0.1072 0.9036 0.8073 0.062 Uiso 1 1 calc R . . . .
H54B H 0.1030 0.8939 0.7549 0.062 Uiso 1 1 calc R . . . .
C1S C 1.3139(9) 0.8680(9) 0.5483(4) 0.063(4) Uani 1 1 d D . . . .
H1SA H 1.2938 0.7999 0.5491 0.075 Uiso 1 1 calc R . . . .
H1SB H 1.2567 0.8813 0.5320 0.075 Uiso 1 1 calc R . . . .
C66 C 1.4516(10) 0.9073(8) 0.2466(5) 0.048(3) Uani 1 1 d . . . . .
H66A H 1.4960 0.9240 0.2220 0.058 Uiso 1 1 calc R . . . .
H66B H 1.3961 0.9409 0.2481 0.058 Uiso 1 1 calc R . . . .
C042 C 0.3005(11) 0.9063(8) 0.8203(4) 0.050(3) Uani 1 1 d . . . . .
H04A H 0.2693 0.9323 0.8472 0.060 Uiso 1 1 calc R . . . .
H04B H 0.3771 0.9374 0.8229 0.060 Uiso 1 1 calc R . . . .
C44 C 0.2991(12) 0.8886(9) 0.7424(5) 0.057(4) Uani 1 1 d . . . . .
H44A H 0.3753 0.9204 0.7435 0.069 Uiso 1 1 calc R . . . .
H44B H 0.2657 0.9012 0.7164 0.069 Uiso 1 1 calc R . . . .
C2S C 1.362(3) 0.2048(14) 0.2179(9) 0.110(2) Uani 0.6 1 d D . P B 1
H2SA H 1.4027 0.2257 0.1932 0.132 Uiso 0.6 1 calc R . P B 1
H2SB H 1.2956 0.2244 0.2176 0.132 Uiso 0.6 1 calc R . P B 1
C3S C 1.051(2) 0.7855(12) 0.2825(7) 0.0629(17) Uani 0.561(10) 1 d D . P A 1
H3SA H 1.0842 0.7670 0.3069 0.076 Uiso 0.561(10) 1 calc R . P A 1
H3SB H 0.9740 0.7669 0.2846 0.076 Uiso 0.561(10) 1 calc R . P A 1
C4T C 1.4434(17) 0.931(3) 0.0412(11) 0.099(2) Uani 0.5 1 d D . P C 1
H4TA H 1.4854 0.8857 0.0432 0.119 Uiso 0.5 1 calc R . P C 1
H4TB H 1.4693 0.9634 0.0167 0.119 Uiso 0.5 1 calc R . P C 1
Cl5T Cl 1.1149(12) 0.9079(10) 0.3022(4) 0.085(3) Uani 0.439(10) 1 d D . P A 2
C3T C 1.040(3) 0.7983(15) 0.2754(12) 0.085(3) Uani 0.439(10) 1 d D . P A 2
H3TA H 1.0554 0.7846 0.2440 0.102 Uiso 0.439(10) 1 calc R . P A 2
H3TB H 0.9633 0.7916 0.2778 0.102 Uiso 0.439(10) 1 calc R . P A 2
Cl6T Cl 1.0842(9) 0.7288(8) 0.3060(3) 0.085(3) Uani 0.439(10) 1 d D . P A 2
Cl8S Cl 1.3908(12) 0.8780(9) 0.0272(6) 0.143(4) Uani 0.5 1 d D . P D 2
C4S C 1.347(3) 0.916(3) 0.0773(10) 0.143(4) Uani 0.5 1 d D . P D 2
H4SA H 1.2790 0.9289 0.0721 0.172 Uiso 0.5 1 calc R . P D 2
H4SB H 1.3328 0.8627 0.0933 0.172 Uiso 0.5 1 calc R . P D 2
Cl7S Cl 1.4249(11) 1.0117(10) 0.1111(6) 0.143(4) Uani 0.5 1 d D . P D 2
Cl3T Cl 1.4163(12) 0.1905(15) 0.2617(4) 0.122(5) Uani 0.4 1 d D . P E 2
C2T C 1.321(3) 0.164(2) 0.2199(13) 0.122(5) Uani 0.4 1 d D . P E 2
H2TA H 1.3544 0.1778 0.1923 0.147 Uiso 0.4 1 calc R . P E 2
H2TB H 1.2722 0.2041 0.2272 0.147 Uiso 0.4 1 calc R . P E 2
Cl4T Cl 1.2532(12) 0.0462(15) 0.2128(4) 0.122(5) Uani 0.4 1 d D . P E 2
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C132 O22 C322 114.8(7) . . ?
C131 O21 C321 113.8(7) . . ?
C272 O42 C382 114.1(7) . . ?
C12 O12 C292 112.7(7) . . ?
C271 O41 C381 114.4(7) . . ?
C201 O31 C351 113.3(7) . . ?
C11 O11 C291 112.9(7) . . ?
C202 O32 C352 112.9(7) . . ?
C35 N25 C55 108.4(7) . . ?
C35 N25 C65 108.5(7) . . ?
C65 N25 C55 107.8(7) . . ?
C33 N43 C63 108.2(7) . . ?
C23 N43 C33 110.0(7) . . ?
C23 N43 C63 107.0(7) . . ?
C53 N13 C33 107.9(7) . . ?
C13 N13 C33 107.7(7) . . ?
C13 N13 C53 108.1(7) . . ?
C23 N23 C13 107.8(7) . . ?
C43 N23 C23 108.0(7) . . ?
C43 N23 C13 107.1(7) . . ?
C55 N35 C15 109.0(7) . . ?
C55 N35 C45 107.8(8) . . ?
C15 N35 C45 107.7(8) . . ?
C35 N15 C15 108.4(7) . . ?
C35 N15 C25 107.8(8) . . ?
C25 N15 C15 108.1(7) . . ?
C391 C401 I41 172.4(9) . . ?
C331 C341 I21 176.4(9) . . ?
C25 N45 C65 109.6(8) . . ?
C45 N45 C25 107.5(8) . . ?
C45 N45 C65 106.7(8) . . ?
C272 C262 C282 120.5(8) . . ?
C252 C262 C272 117.9(8) . . ?
C252 C262 C282 121.4(8) . . ?
C392 C402 I42 175.4(9) . . ?
C402 C392 C382 175.6(10) . . ?
C43 N33 C53 107.9(8) . . ?
C63 N33 C43 107.7(8) . . ?
C63 N33 C53 107.9(8) . . ?
C341 C331 C321 175.5(11) . . ?
C342 C332 C322 176.2(10) . . ?
C332 C342 I22 173.4(9) . . ?
N25 C55 H55A 109.2 . . ?
N25 C55 H55B 109.2 . . ?
N35 C55 N25 112.1(8) . . ?
N35 C55 H55A 109.2 . . ?
N35 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
C14 N34 C042 107.5(10) . . ?
C24 N34 C14 107.7(9) . . ?
C24 N34 C042 108.2(9) . . ?
C271 C221 C211 121.1(9) . . ?
C231 C221 C271 117.5(9) . . ?
C231 C221 C211 121.3(9) . . ?
C16 N16 C36 106.5(9) . . ?
C26 N16 C16 107.6(9) . . ?
C26 N16 C36 106.9(10) . . ?
N43 C33 N13 111.4(7) . . ?
N43 C33 H33A 109.4 . . ?
N43 C33 H33B 109.4 . . ?
N13 C33 H33A 109.4 . . ?
N13 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C16 N36 C56 106.7(8) . . ?
C46 N36 C16 109.0(9) . . ?
C46 N36 C56 108.6(9) . . ?
C272 C222 C212 119.6(8) . . ?
C232 C222 C272 118.5(8) . . ?
C232 C222 C212 121.6(8) . . ?
O42 C272 C262 119.2(8) . . ?
O42 C272 C222 119.6(7) . . ?
C262 C272 C222 120.7(8) . . ?
C261 C251 H251 119.5 . . ?
C241 C251 H251 119.5 . . ?
C241 C251 C261 121.0(9) . . ?
C91 C81 C71 121.0(9) . . ?
C91 C81 C131 118.2(10) . . ?
C131 C81 C71 120.3(9) . . ?
C222 C232 H232 119.3 . . ?
C242 C232 C222 121.4(10) . . ?
C242 C232 H232 119.3 . . ?
O41 C271 C221 117.9(8) . . ?
C261 C271 O41 119.5(8) . . ?
C261 C271 C221 122.0(9) . . ?
C262 C252 H252 119.4 . . ?
C262 C252 C242 121.2(9) . . ?
C242 C252 H252 119.4 . . ?
C202 C192 C212 123.0(9) . . ?
C182 C192 C202 117.3(9) . . ?
C182 C192 C212 119.6(9) . . ?
C192 C202 O32 119.0(8) . . ?
C152 C202 O32 118.9(8) . . ?
C152 C202 C192 122.1(8) . . ?
C132 C122 C142 120.6(9) . . ?
C112 C122 C132 117.9(10) . . ?
C112 C122 C142 121.3(9) . . ?
C201 C191 C211 122.3(9) . . ?
C201 C191 C181 117.8(9) . . ?
C181 C191 C211 119.8(9) . . ?
H28C C281 H28D 108.2 . . ?
C261 C281 H28C 109.8 . . ?
C261 C281 H28D 109.8 . . ?
C61 C281 H28C 109.8 . . ?
C61 C281 H28D 109.8 . . ?
C61 C281 C261 109.4(7) . . ?
C232 C242 C252 119.9(9) . . ?
C232 C242 H242 120.1 . . ?
C252 C242 H242 120.1 . . ?
C251 C261 C281 121.0(8) . . ?
C271 C261 C251 118.2(9) . . ?
C271 C261 C281 120.6(8) . . ?
C221 C211 C191 110.4(8) . . ?
C221 C211 H21C 109.6 . . ?
C221 C211 H21D 109.6 . . ?
C191 C211 H21C 109.6 . . ?
C191 C211 H21D 109.6 . . ?
H21C C211 H21D 108.1 . . ?
O41 C381 H38C 109.3 . . ?
O41 C381 H38D 109.3 . . ?
O41 C381 C391 111.4(8) . . ?
H38C C381 H38D 108.0 . . ?
C391 C381 H38C 109.3 . . ?
C391 C381 H38D 109.3 . . ?
C11 C61 C281 122.5(9) . . ?
C51 C61 C281 119.3(9) . . ?
C51 C61 C11 118.1(9) . . ?
C24 N24 C34 107.0(8) . . ?
C24 N24 C54 107.2(9) . . ?
C54 N24 C34 109.0(9) . . ?
C191 C201 O31 118.7(8) . . ?
C191 C201 C151 122.6(9) . . ?
C151 C201 O31 118.7(8) . . ?
C221 C231 H231 119.9 . . ?
C221 C231 C241 120.2(10) . . ?
C241 C231 H231 119.9 . . ?
C81 C71 H71A 109.7 . . ?
C81 C71 H71B 109.7 . . ?
C81 C71 C21 109.7(8) . . ?
H71A C71 H71B 108.2 . . ?
C21 C71 H71A 109.7 . . ?
C21 C71 H71B 109.7 . . ?
O22 C132 C122 118.4(9) . . ?
O22 C132 C82 118.4(8) . . ?
C82 C132 C122 122.5(9) . . ?
C362 C372 I32 172.9(9) . . ?
C202 C152 C142 121.8(9) . . ?
C162 C152 C202 117.9(9) . . ?
C162 C152 C142 120.2(9) . . ?
N43 C23 N23 112.4(8) . . ?
N43 C23 H23A 109.1 . . ?
N43 C23 H23B 109.1 . . ?
N23 C23 H23A 109.1 . . ?
N23 C23 H23B 109.1 . . ?
H23A C23 H23B 107.9 . . ?
C12 C22 C72 121.9(8) . . ?
C32 C22 C12 117.5(8) . . ?
C32 C22 C72 120.5(8) . . ?
O22 C322 C332 112.2(8) . . ?
O22 C322 H32A 109.2 . . ?
O22 C322 H32B 109.2 . . ?
C332 C322 H32A 109.2 . . ?
C332 C322 H32B 109.2 . . ?
H32A C322 H32B 107.9 . . ?
C401 C391 C381 176.3(11) . . ?
C122 C142 C152 109.3(8) . . ?
C122 C142 H14A 109.8 . . ?
C122 C142 H14B 109.8 . . ?
C152 C142 H14A 109.8 . . ?
C152 C142 H14B 109.8 . . ?
H14A C142 H14B 108.3 . . ?
C12 C62 C282 123.0(9) . . ?
C12 C62 C52 118.6(9) . . ?
C52 C62 C282 118.1(9) . . ?
C312 C302 C292 176.9(11) . . ?
C122 C112 H112 119.6 . . ?
C122 C112 C102 120.8(9) . . ?
C102 C112 H112 119.6 . . ?
C22 C12 O12 119.3(8) . . ?
C22 C12 C62 122.2(8) . . ?
C62 C12 O12 118.5(8) . . ?
C151 C161 H161 119.2 . . ?
C171 C161 H161 119.2 . . ?
C171 C161 C151 121.6(9) . . ?
N23 C43 H43A 108.9 . . ?
N23 C43 H43B 108.9 . . ?
N33 C43 N23 113.2(8) . . ?
N33 C43 H43A 108.9 . . ?
N33 C43 H43B 108.9 . . ?
H43A C43 H43B 107.8 . . ?
C81 C91 H91 119.6 . . ?
C81 C91 C101 120.8(11) . . ?
C101 C91 H91 119.6 . . ?
C81 C131 O21 119.1(8) . . ?
C121 C131 O21 117.5(8) . . ?
C121 C131 C81 122.9(9) . . ?
C22 C72 H72A 109.8 . . ?
C22 C72 H72B 109.8 . . ?
C22 C72 C82 109.4(8) . . ?
H72A C72 H72B 108.3 . . ?
C82 C72 H72A 109.8 . . ?
C82 C72 H72B 109.8 . . ?
C11 C21 C71 121.4(9) . . ?
C31 C21 C71 119.5(9) . . ?
C31 C21 C11 119.0(9) . . ?
C34 N14 C14 108.6(8) . . ?
C34 N14 C44 107.4(10) . . ?
C44 N14 C14 108.4(10) . . ?
C22 C32 H32 118.7 . . ?
C22 C32 C42 122.5(9) . . ?
C42 C32 H32 118.7 . . ?
C301 C311 I11 172.7(9) . . ?
H14C C141 H14D 108.2 . . ?
C121 C141 H14C 109.8 . . ?
C121 C141 H14D 109.8 . . ?
C121 C141 C151 109.6(8) . . ?
C151 C141 H14C 109.8 . . ?
C151 C141 H14D 109.8 . . ?
O42 C382 C392 112.5(8) . . ?
O42 C382 H38A 109.1 . . ?
O42 C382 H38B 109.1 . . ?
C392 C382 H38A 109.1 . . ?
C392 C382 H38B 109.1 . . ?
H38A C382 H38B 107.8 . . ?
N25 C35 H35E 109.0 . . ?
N25 C35 H35F 109.0 . . ?
N15 C35 N25 112.9(7) . . ?
N15 C35 H35E 109.0 . . ?
N15 C35 H35F 109.0 . . ?
H35E C35 H35F 107.8 . . ?
C192 C182 H182 119.3 . . ?
C172 C182 C192 121.4(9) . . ?
C172 C182 H182 119.3 . . ?
N13 C53 H53A 109.2 . . ?
N13 C53 H53B 109.2 . . ?
N33 C53 N13 112.2(7) . . ?
N33 C53 H53A 109.2 . . ?
N33 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
C56 N26 C36 108.3(9) . . ?
C56 N26 C66 108.1(9) . . ?
C36 N26 C66 106.8(9) . . ?
N35 C15 N15 111.5(8) . . ?
N35 C15 H15A 109.3 . . ?
N35 C15 H15B 109.3 . . ?
N15 C15 H15A 109.3 . . ?
N15 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
O21 C321 C331 113.3(8) . . ?
O21 C321 H32C 108.9 . . ?
O21 C321 H32D 108.9 . . ?
C331 C321 H32C 108.9 . . ?
C331 C321 H32D 108.9 . . ?
H32C C321 H32D 107.7 . . ?
C31 C41 H41 120.5 . . ?
C31 C41 C51 119.1(9) . . ?
C51 C41 H41 120.5 . . ?
C251 C241 C231 120.7(10) . . ?
C251 C241 H241 119.6 . . ?
C231 C241 H241 119.6 . . ?
C222 C212 H21A 109.6 . . ?
C222 C212 H21B 109.6 . . ?
C192 C212 C222 110.4(8) . . ?
C192 C212 H21A 109.6 . . ?
C192 C212 H21B 109.6 . . ?
H21A C212 H21B 108.1 . . ?
C302 C312 I12 172.5(10) . . ?
C262 C282 H28A 109.6 . . ?
C262 C282 H28B 109.6 . . ?
C62 C282 C262 110.3(7) . . ?
C62 C282 H28A 109.6 . . ?
C62 C282 H28B 109.6 . . ?
H28A C282 H28B 108.1 . . ?
N34 C14 N14 111.9(9) . . ?
N34 C14 H14E 109.2 . . ?
N34 C14 H14F 109.2 . . ?
N14 C14 H14E 109.2 . . ?
N14 C14 H14F 109.2 . . ?
H14E C14 H14F 107.9 . . ?
C61 C11 O11 119.6(9) . . ?
C61 C11 C21 121.2(9) . . ?
C21 C11 O11 119.2(8) . . ?
C371 C361 C351 177.6(11) . . ?
C311 C301 C291 174.2(11) . . ?
C361 C371 I31 172.5(9) . . ?
N15 C25 H25A 109.2 . . ?
N15 C25 H25B 109.2 . . ?
N45 C25 N15 111.9(8) . . ?
N45 C25 H25A 109.2 . . ?
N45 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
O32 C352 H35A 109.3 . . ?
O32 C352 H35B 109.3 . . ?
O32 C352 C362 111.6(8) . . ?
H35A C352 H35B 108.0 . . ?
C362 C352 H35A 109.3 . . ?
C362 C352 H35B 109.3 . . ?
C62 C52 H52 119.9 . . ?
C42 C52 C62 120.2(9) . . ?
C42 C52 H52 119.9 . . ?
C372 C362 C352 176.3(11) . . ?
C21 C31 C41 120.9(9) . . ?
C21 C31 H31 119.5 . . ?
C41 C31 H31 119.5 . . ?
C112 C102 H102 120.6 . . ?
C92 C102 C112 118.8(10) . . ?
C92 C102 H102 120.6 . . ?
C102 C92 H92 118.6 . . ?
C102 C92 C82 122.7(10) . . ?
C82 C92 H92 118.6 . . ?
O31 C351 C361 110.2(8) . . ?
O31 C351 H35C 109.6 . . ?
O31 C351 H35D 109.6 . . ?
C361 C351 H35C 109.6 . . ?
C361 C351 H35D 109.6 . . ?
H35C C351 H35D 108.1 . . ?
C191 C181 H181 119.5 . . ?
C171 C181 C191 120.9(9) . . ?
C171 C181 H181 119.5 . . ?
C61 C51 C41 121.4(9) . . ?
C61 C51 H51 119.3 . . ?
C41 C51 H51 119.3 . . ?
O12 C292 C302 110.8(8) . . ?
O12 C292 H29A 109.5 . . ?
O12 C292 H29B 109.5 . . ?
C302 C292 H29A 109.5 . . ?
C302 C292 H29B 109.5 . . ?
H29A C292 H29B 108.1 . . ?
N25 C65 N45 111.4(8) . . ?
N25 C65 H65A 109.4 . . ?
N25 C65 H65B 109.4 . . ?
N45 C65 H65A 109.4 . . ?
N45 C65 H65B 109.4 . . ?
H65A C65 H65B 108.0 . . ?
C26 N46 C46 108.4(10) . . ?
C26 N46 C66 109.6(10) . . ?
C66 N46 C46 107.6(9) . . ?
C182 C172 H172 120.1 . . ?
C162 C172 C182 119.8(10) . . ?
C162 C172 H172 120.1 . . ?
C32 C42 C52 118.8(9) . . ?
C32 C42 H42 120.6 . . ?
C52 C42 H42 120.6 . . ?
N13 C13 N23 112.7(7) . . ?
N13 C13 H13A 109.1 . . ?
N13 C13 H13B 109.1 . . ?
N23 C13 H13A 109.1 . . ?
N23 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
N35 C45 H45A 109.0 . . ?
N35 C45 H45B 109.0 . . ?
N45 C45 N35 112.8(8) . . ?
N45 C45 H45A 109.0 . . ?
N45 C45 H45B 109.0 . . ?
H45A C45 H45B 107.8 . . ?
C131 C121 C141 121.9(8) . . ?
C131 C121 C111 116.4(9) . . ?
C111 C121 C141 121.6(9) . . ?
N24 C34 H34A 109.2 . . ?
N24 C34 H34B 109.2 . . ?
N14 C34 N24 112.2(9) . . ?
N14 C34 H34A 109.2 . . ?
N14 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C121 C111 H111 118.9 . . ?
C101 C111 C121 122.2(10) . . ?
C101 C111 H111 118.9 . . ?
C132 C82 C72 120.8(9) . . ?
C132 C82 C92 116.9(9) . . ?
C92 C82 C72 122.2(9) . . ?
C201 C151 C161 117.1(9) . . ?
C201 C151 C141 122.4(9) . . ?
C161 C151 C141 120.4(9) . . ?
O11 C291 C301 112.7(9) . . ?
O11 C291 H29C 109.1 . . ?
O11 C291 H29D 109.1 . . ?
C301 C291 H29C 109.1 . . ?
C301 C291 H29D 109.1 . . ?
H29C C291 H29D 107.8 . . ?
N43 C63 H63A 109.0 . . ?
N43 C63 H63B 109.0 . . ?
N33 C63 N43 112.8(7) . . ?
N33 C63 H63A 109.0 . . ?
N33 C63 H63B 109.0 . . ?
H63A C63 H63B 107.8 . . ?
C042 N44 C54 106.8(10) . . ?
C042 N44 C44 109.3(12) . . ?
C44 N44 C54 108.7(10) . . ?
C152 C162 H162 119.3 . . ?
C172 C162 C152 121.3(10) . . ?
C172 C162 H162 119.3 . . ?
N16 C16 H16A 109.1 . . ?
N16 C16 H16B 109.1 . . ?
N36 C16 N16 112.4(9) . . ?
N36 C16 H16A 109.1 . . ?
N36 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
N36 C56 H56A 109.1 . . ?
N36 C56 H56B 109.1 . . ?
N26 C56 N36 112.6(8) . . ?
N26 C56 H56A 109.1 . . ?
N26 C56 H56B 109.1 . . ?
H56A C56 H56B 107.8 . . ?
N16 C36 H36A 108.8 . . ?
N16 C36 H36B 108.8 . . ?
N26 C36 N16 113.7(9) . . ?
N26 C36 H36A 108.8 . . ?
N26 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
N34 C24 H24A 108.6 . . ?
N34 C24 H24B 108.6 . . ?
N24 C24 N34 114.6(9) . . ?
N24 C24 H24A 108.6 . . ?
N24 C24 H24B 108.6 . . ?
H24A C24 H24B 107.6 . . ?
C161 C171 H171 120.1 . . ?
C181 C171 C161 119.7(10) . . ?
C181 C171 H171 120.1 . . ?
C91 C101 H101 120.4 . . ?
C111 C101 C91 119.3(11) . . ?
C111 C101 H101 120.4 . . ?
N36 C46 N46 111.5(9) . . ?
N36 C46 H46A 109.3 . . ?
N36 C46 H46B 109.3 . . ?
N46 C46 H46A 109.3 . . ?
N46 C46 H46B 109.3 . . ?
H46A C46 H46B 108.0 . . ?
N16 C26 H26A 108.9 . . ?
N16 C26 H26B 108.9 . . ?
N46 C26 N16 113.3(9) . . ?
N46 C26 H26A 108.9 . . ?
N46 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
N24 C54 N44 111.1(10) . . ?
N24 C54 H54A 109.4 . . ?
N24 C54 H54B 109.4 . . ?
N44 C54 H54A 109.4 . . ?
N44 C54 H54B 109.4 . . ?
H54A C54 H54B 108.0 . . ?
Cl1S C1S H1SA 109.6 . . ?
Cl1S C1S H1SB 109.6 . . ?
Cl2S C1S Cl1S 110.5(8) . . ?
Cl2S C1S H1SA 109.6 . . ?
Cl2S C1S H1SB 109.6 . . ?
H1SA C1S H1SB 108.1 . . ?
N26 C66 H66A 109.1 . . ?
N26 C66 H66B 109.1 . . ?
N46 C66 N26 112.3(9) . . ?
N46 C66 H66A 109.1 . . ?
N46 C66 H66B 109.1 . . ?
H66A C66 H66B 107.9 . . ?
N34 C042 H04A 109.1 . . ?
N34 C042 H04B 109.1 . . ?
N44 C042 N34 112.4(9) . . ?
N44 C042 H04A 109.1 . . ?
N44 C042 H04B 109.1 . . ?
H04A C042 H04B 107.9 . . ?
N14 C44 H44A 109.2 . . ?
N14 C44 H44B 109.2 . . ?
N44 C44 N14 112.0(9) . . ?
N44 C44 H44A 109.2 . . ?
N44 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
Cl3S C2S Cl4S 111.4(14) . . ?
Cl3S C2S H2SA 109.3 . . ?
Cl3S C2S H2SB 109.3 . . ?
Cl4S C2S H2SA 109.3 . . ?
Cl4S C2S H2SB 109.3 . . ?
H2SA C2S H2SB 108.0 . . ?
Cl5S C3S H3SA 110.5 . . ?
Cl5S C3S H3SB 110.5 . . ?
Cl6S C3S Cl5S 106.3(12) . . ?
Cl6S C3S H3SA 110.5 . . ?
Cl6S C3S H3SB 110.5 . . ?
H3SA C3S H3SB 108.7 . . ?
Cl7T C4T H4TA 109.1 . . ?
Cl7T C4T H4TB 109.1 . . ?
Cl8T C4T Cl7T 112.5(14) . . ?
Cl8T C4T H4TA 109.1 . . ?
Cl8T C4T H4TB 109.1 . . ?
H4TA C4T H4TB 107.8 . . ?
Cl5T C3T H3TA 112.0 . . ?
Cl5T C3T H3TB 112.0 . . ?
Cl5T C3T Cl6T 98.7(13) . . ?
H3TA C3T H3TB 109.7 . . ?
Cl6T C3T H3TA 112.0 . . ?
Cl6T C3T H3TB 112.0 . . ?
Cl8S C4S H4SA 107.7 . . ?
Cl8S C4S H4SB 107.7 . . ?
H4SA C4S H4SB 107.1 . . ?
Cl7S C4S Cl8S 118.6(19) . . ?
Cl7S C4S H4SA 107.7 . . ?
Cl7S C4S H4SB 107.7 . . ?
Cl3T C2T H2TA 109.9 . . ?
Cl3T C2T H2TB 109.9 . . ?
Cl3T C2T Cl4T 109.0(18) . . ?
H2TA C2T H2TB 108.3 . . ?
Cl4T C2T H2TA 109.9 . . ?
Cl4T C2T H2TB 109.9 . . ?
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
I42 C402 2.031(10) . ?
I41 C401 2.035(10) . ?
I22 C342 2.042(11) . ?
I21 C341 2.027(10) . ?
I32 C372 2.037(12) . ?
I31 C371 2.048(10) . ?
I11 C311 2.021(11) . ?
I12 C312 2.047(11) . ?
Cl1S C1S 1.707(13) . ?
O22 C132 1.392(11) . ?
O22 C322 1.424(12) . ?
O21 C131 1.402(11) . ?
O21 C321 1.424(12) . ?
Cl5S C3S 1.741(17) . ?
O42 C272 1.395(10) . ?
O42 C382 1.416(12) . ?
O12 C12 1.402(11) . ?
O12 C292 1.453(11) . ?
O41 C271 1.397(11) . ?
O41 C381 1.425(12) . ?
O31 C201 1.416(11) . ?
O31 C351 1.450(11) . ?
O11 C11 1.396(11) . ?
O11 C291 1.431(12) . ?
O32 C202 1.408(11) . ?
O32 C352 1.441(11) . ?
Cl6S C3S 1.708(18) . ?
Cl2S C1S 1.704(12) . ?
N25 C55 1.476(12) . ?
N25 C35 1.465(11) . ?
N25 C65 1.470(12) . ?
N43 C33 1.464(11) . ?
N43 C23 1.457(12) . ?
N43 C63 1.487(13) . ?
N13 C33 1.493(12) . ?
N13 C53 1.483(12) . ?
N13 C13 1.469(12) . ?
Cl3S C2S 1.714(18) . ?
N23 C23 1.471(12) . ?
N23 C43 1.468(13) . ?
N23 C13 1.489(11) . ?
N35 C55 1.453(13) . ?
N35 C15 1.469(12) . ?
N35 C45 1.485(13) . ?
N15 C35 1.459(12) . ?
N15 C15 1.484(13) . ?
N15 C25 1.480(13) . ?
C401 C391 1.189(14) . ?
C341 C331 1.198(14) . ?
N45 C25 1.472(12) . ?
N45 C65 1.488(13) . ?
N45 C45 1.469(14) . ?
C262 C272 1.411(12) . ?
C262 C252 1.370(14) . ?
C262 C282 1.516(13) . ?
C402 C392 1.187(14) . ?
C392 C382 1.463(13) . ?
N33 C43 1.465(13) . ?
N33 C53 1.476(12) . ?
N33 C63 1.460(14) . ?
Cl7T C4T 1.715(18) . ?
C331 C321 1.461(13) . ?
C332 C342 1.186(14) . ?
C332 C322 1.452(14) . ?
Cl8T C4T 1.713(19) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
N34 C14 1.456(14) . ?
N34 C24 1.451(15) . ?
N34 C042 1.479(15) . ?
C221 C271 1.413(14) . ?
C221 C211 1.511(13) . ?
C221 C231 1.388(14) . ?
N16 C16 1.482(14) . ?
N16 C36 1.484(15) . ?
N16 C26 1.469(15) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
N36 C16 1.474(13) . ?
N36 C56 1.478(13) . ?
N36 C46 1.459(15) . ?
C222 C272 1.411(12) . ?
C222 C232 1.379(14) . ?
C222 C212 1.529(12) . ?
C251 H251 0.9500 . ?
C251 C261 1.382(14) . ?
C251 C241 1.367(15) . ?
C81 C71 1.516(14) . ?
C81 C91 1.374(15) . ?
C81 C131 1.398(14) . ?
C232 H232 0.9500 . ?
C232 C242 1.354(15) . ?
C271 C261 1.382(13) . ?
C252 H252 0.9500 . ?
C252 C242 1.408(15) . ?
C192 C202 1.402(13) . ?
C192 C182 1.393(13) . ?
C192 C212 1.524(13) . ?
C202 C152 1.390(14) . ?
C122 C132 1.406(13) . ?
C122 C142 1.499(14) . ?
C122 C112 1.395(14) . ?
C191 C211 1.516(13) . ?
C191 C201 1.389(13) . ?
C191 C181 1.408(14) . ?
C281 H28C 0.9900 . ?
C281 H28D 0.9900 . ?
C281 C261 1.538(13) . ?
C281 C61 1.513(13) . ?
C242 H242 0.9500 . ?
C211 H21C 0.9900 . ?
C211 H21D 0.9900 . ?
C381 H38C 0.9900 . ?
C381 H38D 0.9900 . ?
C381 C391 1.468(13) . ?
C61 C11 1.391(13) . ?
C61 C51 1.387(13) . ?
N24 C34 1.482(13) . ?
N24 C24 1.449(15) . ?
N24 C54 1.471(16) . ?
C201 C151 1.401(13) . ?
C231 H231 0.9500 . ?
C231 C241 1.392(14) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C21 1.527(13) . ?
C132 C82 1.396(14) . ?
C372 C362 1.177(15) . ?
C152 C142 1.521(13) . ?
C152 C162 1.390(14) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C22 C12 1.398(13) . ?
C22 C72 1.511(12) . ?
C22 C32 1.385(13) . ?
C322 H32A 0.9900 . ?
C322 H32B 0.9900 . ?
C142 H14A 0.9900 . ?
C142 H14B 0.9900 . ?
C62 C12 1.399(13) . ?
C62 C282 1.510(13) . ?
C62 C52 1.404(13) . ?
C302 C312 1.165(15) . ?
C302 C292 1.490(15) . ?
C112 H112 0.9500 . ?
C112 C102 1.410(15) . ?
C161 H161 0.9500 . ?
C161 C151 1.402(14) . ?
C161 C171 1.384(15) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C91 H91 0.9500 . ?
C91 C101 1.391(16) . ?
C131 C121 1.389(13) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C82 1.523(13) . ?
C21 C11 1.393(14) . ?
C21 C31 1.382(13) . ?
N14 C14 1.484(16) . ?
N14 C34 1.467(14) . ?
N14 C44 1.476(16) . ?
C32 H32 0.9500 . ?
C32 C42 1.394(13) . ?
C311 C301 1.198(15) . ?
C141 H14C 0.9900 . ?
C141 H14D 0.9900 . ?
C141 C121 1.517(13) . ?
C141 C151 1.517(14) . ?
C382 H38A 0.9900 . ?
C382 H38B 0.9900 . ?
C35 H35E 0.9900 . ?
C35 H35F 0.9900 . ?
C182 H182 0.9500 . ?
C182 C172 1.377(15) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
N26 C56 1.454(14) . ?
N26 C36 1.459(14) . ?
N26 C66 1.476(15) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C321 H32C 0.9900 . ?
C321 H32D 0.9900 . ?
C41 H41 0.9500 . ?
C41 C31 1.382(13) . ?
C41 C51 1.389(14) . ?
C241 H241 0.9500 . ?
C212 H21A 0.9900 . ?
C212 H21B 0.9900 . ?
C282 H28A 0.9900 . ?
C282 H28B 0.9900 . ?
C14 H14E 0.9900 . ?
C14 H14F 0.9900 . ?
C361 C371 1.167(14) . ?
C361 C351 1.488(14) . ?
C301 C291 1.470(15) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C352 H35A 0.9900 . ?
C352 H35B 0.9900 . ?
C352 C362 1.477(15) . ?
C52 H52 0.9500 . ?
C52 C42 1.403(13) . ?
C31 H31 0.9500 . ?
C102 H102 0.9500 . ?
C102 C92 1.376(15) . ?
C92 H92 0.9500 . ?
C92 C82 1.399(14) . ?
C351 H35C 0.9900 . ?
C351 H35D 0.9900 . ?
C181 H181 0.9500 . ?
C181 C171 1.381(14) . ?
C51 H51 0.9500 . ?
C292 H29A 0.9900 . ?
C292 H29B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
N46 C46 1.477(16) . ?
N46 C26 1.435(15) . ?
N46 C66 1.459(17) . ?
C172 H172 0.9500 . ?
C172 C162 1.375(15) . ?
C42 H42 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C121 C111 1.395(15) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C111 H111 0.9500 . ?
C111 C101 1.379(17) . ?
C291 H29C 0.9900 . ?
C291 H29D 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
N44 C54 1.508(18) . ?
N44 C042 1.455(17) . ?
N44 C44 1.456(17) . ?
C162 H162 0.9500 . ?
Cl4S C2S 1.726(18) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C171 H171 0.9500 . ?
C101 H101 0.9500 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C042 H04A 0.9900 . ?
C042 H04B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4T H4TA 0.9900 . ?
C4T H4TB 0.9900 . ?
Cl5T C3T 1.732(19) . ?
C3T H3TA 0.9900 . ?
C3T H3TB 0.9900 . ?
C3T Cl6T 1.739(19) . ?
Cl8S C4S 1.704(19) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C4S Cl7S 1.695(19) . ?
Cl3T C2T 1.716(19) . ?
C2T H2TA 0.9900 . ?
C2T H2TB 0.9900 . ?
C2T Cl4T 1.74(2) . ?
