#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/63/4306333.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_4306333
loop_
_publ_author_name
'Chandan Mukherjee'
'Thomas Weyhermüller'
'Eberhard Bothe'
'Phalguni Chaudhuri'
_publ_section_title
;
Targeted Oxidase Reactivity with a New Redox-Active Ligand Incorporating
N2O2 Donor Atoms. Complexes of Cu(II), Ni(II), Pd(II), Fe(III), and V(V)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11620
_journal_page_last               11632
_journal_paper_doi               10.1021/ic8011734
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         '[C82 H102 N4 O6 V2], 1.25 CH2CL2'
_chemical_formula_sum            'C83.25 H104.5 Cl2.5 N4 O6 V2'
_chemical_formula_weight         1447.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.534(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.6897(6)
_cell_length_b                   24.5174(7)
_cell_length_c                   27.9324(9)
_cell_measurement_temperature    100(2)
_cell_volume                     15704.2(9)
_computing_cell_refinement       'Nonius Collect Software'
_computing_data_collection       'Nonius Collect Software'
_computing_data_reduction        'Nonius Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method
'1047 images at 0.5 deg. stepwise rotation in phi and omega, 52 sec./frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode, 50 kV, 80 mA'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            114758
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    0.377
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'opaque block'
_exptl_crystal_F_000             6148
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1798
_refine_ls_number_reflns         20469
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0550P)²+41.2540P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1512
_reflns_number_gt                15299
_reflns_number_total             20469
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011734_si_001_6.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+41.2540P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+41.2540P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        15704.2(8)
_cod_original_formula_sum        'C83.25 H104.50 Cl2.50 N4 O6 V2'
_cod_database_code               4306333
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V -0.17762(3) 0.42638(3) 0.27783(3) 0.02080(19) Uani 1 d . . .
V2 V -0.13709(3) 0.30492(3) 0.28608(3) 0.01955(19) Uani 1 d . . .
O1 O -0.12835(13) 0.48861(12) 0.27819(11) 0.0251(7) Uani 1 d . . .
C2 C -0.10741(19) 0.51564(18) 0.31999(18) 0.0250(11) Uani 1 d . . .
C3 C -0.0756(2) 0.56490(19) 0.3241(2) 0.0321(12) Uani 1 d . . .
C4 C -0.0579(2) 0.5861(2) 0.3717(2) 0.0370(14) Uani 1 d . . .
H4 H -0.0353 0.6186 0.3761 0.044 Uiso 1 calc R . .
C5 C -0.0708(2) 0.5629(2) 0.4145(2) 0.0360(13) Uani 1 d . . .
C6 C -0.10366(19) 0.5163(2) 0.40860(18) 0.0317(12) Uani 1 d . . .
H6 H -0.1139 0.5000 0.4361 0.038 Uiso 1 calc R . .
C7 C -0.12208(18) 0.49274(18) 0.36125(17) 0.0233(11) Uani 1 d . . .
N8 N -0.15394(15) 0.44591(15) 0.34799(13) 0.0227(9) Uani 1 d . . .
C9 C -0.18355(19) 0.42155(19) 0.38119(16) 0.0227(11) Uani 1 d . . .
C10 C -0.1599(2) 0.3781(2) 0.41143(17) 0.0298(12) Uani 1 d . . .
H10 H -0.1223 0.3647 0.4113 0.036 Uiso 1 calc R . .
C11 C -0.1905(2) 0.3544(2) 0.44157(18) 0.0364(13) Uani 1 d . . .
H11 H -0.1740 0.3248 0.4623 0.044 Uiso 1 calc R . .
C12 C -0.2455(2) 0.3736(2) 0.44204(18) 0.0358(13) Uani 1 d . . .
H12 H -0.2668 0.3570 0.4628 0.043 Uiso 1 calc R . .
C13 C -0.2691(2) 0.41698(19) 0.41191(17) 0.0275(11) Uani 1 d . . .
H13 H -0.3066 0.4300 0.4125 0.033 Uiso 1 calc R . .
C14 C -0.23926(19) 0.44222(18) 0.38061(16) 0.0218(10) Uani 1 d . . .
C15 C -0.26272(18) 0.49228(18) 0.35270(16) 0.0219(10) Uani 1 d . . .
C16 C -0.27834(18) 0.53423(18) 0.38085(17) 0.0251(11) Uani 1 d . . .
H16 H -0.2756 0.5280 0.4149 0.030 Uiso 1 calc R . .
C17 C -0.2976(2) 0.5842(2) 0.36069(19) 0.0322(12) Uani 1 d . . .
H17 H -0.3082 0.6118 0.3807 0.039 Uiso 1 calc R . .
C18 C -0.3015(2) 0.59427(19) 0.31129(19) 0.0304(12) Uani 1 d . . .
H18 H -0.3144 0.6288 0.2973 0.036 Uiso 1 calc R . .
C19 C -0.28665(18) 0.55378(18) 0.28260(17) 0.0241(11) Uani 1 d . . .
H19 H -0.2893 0.5609 0.2487 0.029 Uiso 1 calc R . .
C20 C -0.26778(18) 0.50233(18) 0.30192(16) 0.0204(10) Uani 1 d . . .
N21 N -0.25261(15) 0.46292(14) 0.26940(13) 0.0208(9) Uani 1 d . . .
C22 C -0.28623(19) 0.46224(18) 0.22014(16) 0.0216(10) Uani 1 d . . .
C23 C -0.34525(19) 0.47545(18) 0.20160(17) 0.0234(11) Uani 1 d . . .
H23 H -0.3687 0.4836 0.2237 0.028 Uiso 1 calc R . .
C24 C -0.36941(19) 0.47660(18) 0.15116(16) 0.0226(11) Uani 1 d . . .
C25 C -0.3329(2) 0.46720(19) 0.11941(17) 0.0275(11) Uani 1 d . . .
H25 H -0.3493 0.4700 0.0848 0.033 Uiso 1 calc R . .
C26 C -0.2742(2) 0.45401(19) 0.13565(17) 0.0269(11) Uani 1 d . . .
C27 C -0.25279(19) 0.44744(18) 0.18678(17) 0.0228(11) Uani 1 d . . .
O28 O -0.19901(12) 0.43045(13) 0.20825(11) 0.0269(8) Uani 1 d . . .
C29 C -0.0654(2) 0.5928(2) 0.2778(2) 0.0396(14) Uani 1 d . . .
C30 C -0.0312(2) 0.5551(2) 0.2518(2) 0.0473(15) Uani 1 d . . .
H30A H -0.0525 0.5208 0.2433 0.071 Uiso 1 calc R . .
H30B H 0.0072 0.5477 0.2739 0.071 Uiso 1 calc R . .
H30C H -0.0264 0.5727 0.2216 0.071 Uiso 1 calc R . .
C31 C -0.0316(3) 0.6460(2) 0.2910(3) 0.0571(17) Uani 1 d . . .
H31A H -0.0257 0.6629 0.2608 0.086 Uiso 1 calc R . .
H31B H 0.0064 0.6383 0.3137 0.086 Uiso 1 calc R . .
H31C H -0.0537 0.6709 0.3069 0.086 Uiso 1 calc R . .
C32 C -0.1252(2) 0.6067(2) 0.2427(2) 0.0444(14) Uani 1 d . . .
H32A H -0.1480 0.5731 0.2339 0.067 Uiso 1 calc R . .
H32B H -0.1194 0.6239 0.2127 0.067 Uiso 1 calc R . .
H32C H -0.1463 0.6318 0.2593 0.067 Uiso 1 calc R . .
C33 C -0.0503(2) 0.5915(2) 0.4650(2) 0.0563(18) Uani 1 d D . .
C34 C -0.0629(3) 0.5561(3) 0.5077(2) 0.051(2) Uani 0.766(6) d PD A 1
H34A H -0.1041 0.5456 0.4993 0.076 Uiso 0.766(6) calc PR A 1
H34B H -0.0540 0.5773 0.5385 0.076 Uiso 0.766(6) calc PR A 1
H34C H -0.0385 0.5233 0.5122 0.076 Uiso 0.766(6) calc PR A 1
C35 C 0.0135(3) 0.6054(4) 0.4788(3) 0.077(3) Uani 0.766(6) d PD A 1
H35A H 0.0235 0.6233 0.5112 0.116 Uiso 0.766(6) calc PR A 1
H35B H 0.0222 0.6301 0.4539 0.116 Uiso 0.766(6) calc PR A 1
H35C H 0.0366 0.5720 0.4803 0.116 Uiso 0.766(6) calc PR A 1
C36 C -0.0882(4) 0.6425(3) 0.4631(3) 0.073(3) Uani 0.766(6) d PD A 1
H36A H -0.1294 0.6321 0.4537 0.110 Uiso 0.766(6) calc PR A 1
H36B H -0.0802 0.6681 0.4386 0.110 Uiso 0.766(6) calc PR A 1
H36C H -0.0790 0.6600 0.4957 0.110 Uiso 0.766(6) calc PR A 1
C34X C -0.0357(9) 0.6514(5) 0.4536(8) 0.051(2) Uani 0.234(6) d PD A 2
H34D H -0.0167 0.6517 0.4262 0.076 Uiso 0.234(6) calc PR A 2
H34E H -0.0095 0.6675 0.4830 0.076 Uiso 0.234(6) calc PR A 2
H34F H -0.0718 0.6728 0.4443 0.076 Uiso 0.234(6) calc PR A 2
C36X C -0.0834(10) 0.5920(9) 0.5041(8) 0.073(3) Uani 0.234(6) d PD A 2
H36D H -0.0619 0.6135 0.5324 0.110 Uiso 0.234(6) calc PR A 2
H36E H -0.0879 0.5545 0.5148 0.110 Uiso 0.234(6) calc PR A 2
H36F H -0.1219 0.6082 0.4907 0.110 Uiso 0.234(6) calc PR A 2
C35X C 0.0095(6) 0.5636(9) 0.4844(9) 0.077(3) Uani 0.234(6) d PD A 2
H35D H 0.0307 0.5639 0.4585 0.116 Uiso 0.234(6) calc PR A 2
H35E H 0.0037 0.5259 0.4937 0.116 Uiso 0.234(6) calc PR A 2
H35F H 0.0321 0.5834 0.5134 0.116 Uiso 0.234(6) calc PR A 2
C37 C -0.43488(19) 0.48887(19) 0.13109(17) 0.0264(11) Uani 1 d . . .
C38 C -0.4545(2) 0.4890(2) 0.07413(17) 0.0348(13) Uani 1 d . . .
H38A H -0.4463 0.4533 0.0615 0.052 Uiso 1 calc R . .
H38B H -0.4331 0.5173 0.0612 0.052 Uiso 1 calc R . .
H38C H -0.4964 0.4964 0.0635 0.052 Uiso 1 calc R . .
C39 C -0.44872(19) 0.54490(18) 0.14904(17) 0.0254(11) Uani 1 d . . .
H39A H -0.4904 0.5526 0.1363 0.038 Uiso 1 calc R . .
H39B H -0.4259 0.5728 0.1371 0.038 Uiso 1 calc R . .
H39C H -0.4388 0.5453 0.1853 0.038 Uiso 1 calc R . .
C40 C -0.4701(2) 0.4440(2) 0.14925(19) 0.0345(12) Uani 1 d . . .
H40A H -0.4607 0.4084 0.1372 0.052 Uiso 1 calc R . .
H40B H -0.5119 0.4512 0.1366 0.052 Uiso 1 calc R . .
H40C H -0.4601 0.4437 0.1855 0.052 Uiso 1 calc R . .
C41 C -0.2325(2) 0.4507(2) 0.10216(17) 0.0313(12) Uani 1 d . . .
C42 C -0.2044(2) 0.3940(2) 0.10286(19) 0.0404(14) Uani 1 d . . .
H42A H -0.1780 0.3940 0.0809 0.061 Uiso 1 calc R . .
H42B H -0.2349 0.3666 0.0915 0.061 Uiso 1 calc R . .
H42C H -0.1824 0.3852 0.1366 0.061 Uiso 1 calc R . .
C43 C -0.2640(2) 0.4645(2) 0.04813(18) 0.0415(14) Uani 1 d . . .
H43A H -0.2363 0.4624 0.0274 0.062 Uiso 1 calc R . .
H43B H -0.2801 0.5015 0.0466 0.062 Uiso 1 calc R . .
H43C H -0.2957 0.4384 0.0361 0.062 Uiso 1 calc R . .
C44 C -0.1844(2) 0.4938(2) 0.12029(19) 0.0410(14) Uani 1 d . . .
H44A H -0.1569 0.4928 0.0993 0.062 Uiso 1 calc R . .
H44B H -0.1636 0.4859 0.1546 0.062 Uiso 1 calc R . .
H44C H -0.2021 0.5301 0.1185 0.062 Uiso 1 calc R . .
O45 O -0.20183(12) 0.35641(12) 0.29501(11) 0.0221(7) Uani 1 d . . .
C46 C -0.25674(18) 0.33679(19) 0.30068(18) 0.0284(12) Uani 1 d . . .
H46A H -0.2534 0.3282 0.3355 0.043 Uiso 1 calc R . .
H46B H -0.2678 0.3038 0.2807 0.043 Uiso 1 calc R . .
H46C H -0.2866 0.3649 0.2897 0.043 Uiso 1 calc R . .
O51 O -0.15869(12) 0.25347(12) 0.32999(11) 0.0235(7) Uani 1 d . . .
C52 C -0.11829(18) 0.23634(18) 0.36894(16) 0.0206(10) Uani 1 d . . .
C53 C -0.12434(19) 0.19222(17) 0.39993(16) 0.0209(10) Uani 1 d . . .
C54 C -0.07427(19) 0.17800(17) 0.43541(16) 0.0211(10) Uani 1 d . . .
H54 H -0.0768 0.1484 0.4567 0.025 Uiso 1 calc R . .
C55 C -0.01976(19) 0.20438(17) 0.44220(16) 0.0208(10) Uani 1 d . . .
C56 C -0.01604(18) 0.24911(17) 0.41325(16) 0.0196(10) Uani 1 d . . .
H56 H 0.0196 0.2686 0.4179 0.024 Uiso 1 calc R . .
C57 C -0.06493(18) 0.26535(17) 0.37717(16) 0.0180(10) Uani 1 d . . .
N58 N -0.07005(14) 0.30751(14) 0.34406(13) 0.0185(8) Uani 1 d . . .
C59 C -0.01982(17) 0.33877(18) 0.34134(15) 0.0181(10) Uani 1 d . . .
C60 C -0.01332(19) 0.39196(18) 0.35876(16) 0.0223(11) Uani 1 d . . .
H60 H -0.0403 0.4066 0.3754 0.027 Uiso 1 calc R . .
C61 C 0.03230(19) 0.42368(19) 0.35206(17) 0.0268(11) Uani 1 d . . .
H61 H 0.0368 0.4600 0.3642 0.032 Uiso 1 calc R . .
C62 C 0.07118(19) 0.40248(18) 0.32784(16) 0.0251(11) Uani 1 d . . .
H62 H 0.1021 0.4245 0.3226 0.030 Uiso 1 calc R . .
C63 C 0.06560(18) 0.34912(18) 0.31094(16) 0.0231(11) Uani 1 d . . .
H63 H 0.0934 0.3347 0.2950 0.028 Uiso 1 calc R . .
C64 C 0.01980(18) 0.31621(17) 0.31691(15) 0.0187(10) Uani 1 d . . .
C65 C 0.01540(17) 0.25780(17) 0.30204(15) 0.0179(10) Uani 1 d . . .
C66 C 0.06581(18) 0.22659(18) 0.31863(16) 0.0204(10) Uani 1 d . . .
H66 H 0.1003 0.2438 0.3372 0.025 Uiso 1 calc R . .
C67 C 0.06703(19) 0.17144(18) 0.30884(16) 0.0229(11) Uani 1 d . . .
H67 H 0.1022 0.1513 0.3198 0.027 Uiso 1 calc R . .
C68 C 0.01654(19) 0.14585(19) 0.28293(17) 0.0243(11) Uani 1 d . . .
H68 H 0.0163 0.1077 0.2771 0.029 Uiso 1 calc R . .
C69 C -0.03368(18) 0.17628(18) 0.26552(16) 0.0201(10) Uani 1 d . . .
H69 H -0.0681 0.1585 0.2475 0.024 Uiso 1 calc R . .
C70 C -0.03525(17) 0.23232(17) 0.27373(15) 0.0170(10) Uani 1 d . . .
N71 N -0.08865(14) 0.26078(14) 0.25334(13) 0.0196(8) Uani 1 d . . .
C72 C -0.11795(18) 0.24828(17) 0.20405(16) 0.0204(10) Uani 1 d . . .
C73 C -0.09403(19) 0.22946(17) 0.16647(17) 0.0229(11) Uani 1 d . . .
H73 H -0.0533 0.2228 0.1730 0.027 Uiso 1 calc R . .
C74 C -0.12948(19) 0.22034(19) 0.11945(17) 0.0275(11) Uani 1 d . . .
C75 C -0.1897(2) 0.22895(19) 0.11222(18) 0.0294(12) Uani 1 d . . .
H75 H -0.2142 0.2222 0.0802 0.035 Uiso 1 calc R . .
C76 C -0.21594(19) 0.24667(19) 0.14897(18) 0.0278(11) Uani 1 d . . .
C77 C -0.17885(18) 0.25775(18) 0.19498(17) 0.0237(11) Uani 1 d . . .
O78 O -0.19675(12) 0.27717(13) 0.23331(11) 0.0268(8) Uani 1 d . . .
C79 C -0.18250(19) 0.16198(19) 0.39172(18) 0.0273(11) Uani 1 d . . .
C80 C -0.2302(2) 0.2023(2) 0.3975(2) 0.0363(13) Uani 1 d . . .
H80A H -0.2675 0.1830 0.3925 0.054 Uiso 1 calc R . .
H80B H -0.2339 0.2315 0.3730 0.054 Uiso 1 calc R . .
H80C H -0.2197 0.2181 0.4308 0.054 Uiso 1 calc R . .
C81 C -0.1995(2) 0.1368(2) 0.33922(18) 0.0348(12) Uani 1 d . . .
H81A H -0.2367 0.1175 0.3344 0.052 Uiso 1 calc R . .
H81B H -0.1692 0.1111 0.3355 0.052 Uiso 1 calc R . .
H81C H -0.2033 0.1658 0.3145 0.052 Uiso 1 calc R . .
C82 C -0.1798(2) 0.1157(2) 0.42902(19) 0.0357(13) Uani 1 d . . .
H82A H -0.2178 0.0976 0.4226 0.053 Uiso 1 calc R . .
H82B H -0.1699 0.1307 0.4626 0.053 Uiso 1 calc R . .
H82C H -0.1500 0.0893 0.4257 0.053 Uiso 1 calc R . .
C83 C 0.03396(19) 0.18171(18) 0.47998(17) 0.0249(11) Uani 1 d . . .
C84 C 0.0906(2) 0.2083(2) 0.4751(2) 0.0421(14) Uani 1 d . . .
H84A H 0.0949 0.2030 0.4414 0.063 Uiso 1 calc R . .
H84B H 0.1238 0.1916 0.4988 0.063 Uiso 1 calc R . .
H84C H 0.0896 0.2475 0.4820 0.063 Uiso 1 calc R . .
C85 C 0.0280(2) 0.1894(3) 0.53197(18) 0.0449(15) Uani 1 d . . .
H85A H -0.0086 0.1729 0.5351 0.067 Uiso 1 calc R . .
H85B H 0.0278 0.2285 0.5394 0.067 Uiso 1 calc R . .
H85C H 0.0609 0.1719 0.5552 0.067 Uiso 1 calc R . .
C86 C 0.0411(3) 0.1210(2) 0.4691(2) 0.0571(18) Uani 1 d . . .
H86A H 0.0451 0.1169 0.4352 0.086 Uiso 1 calc R . .
H86B H 0.0067 0.1009 0.4728 0.086 Uiso 1 calc R . .
H86C H 0.0759 0.1067 0.4924 0.086 Uiso 1 calc R . .
C87 C -0.1031(2) 0.2026(2) 0.07696(19) 0.0394(13) Uani 1 d . . .
C88 C -0.0662(3) 0.2500(3) 0.0654(2) 0.086(3) Uani 1 d . . .
H88A H -0.0358 0.2593 0.0951 0.130 Uiso 1 calc R . .
H88B H -0.0913 0.2819 0.0548 0.130 Uiso 1 calc R . .
H88C H -0.0482 0.2392 0.0389 0.130 Uiso 1 calc R . .
C89 C -0.0655(3) 0.1525(3) 0.0933(2) 0.082(3) Uani 1 d . . .
H89A H -0.0356 0.1608 0.1236 0.123 Uiso 1 calc R . .
H89B H -0.0466 0.1419 0.0672 0.123 Uiso 1 calc R . .
H89C H -0.0900 0.1224 0.0995 0.123 Uiso 1 calc R . .
C90 C -0.1487(2) 0.1899(3) 0.0301(2) 0.0545(17) Uani 1 d . . .
H90A H -0.1297 0.1792 0.0042 0.082 Uiso 1 calc R . .
H90B H -0.1728 0.2223 0.0194 0.082 Uiso 1 calc R . .
H90C H -0.1734 0.1599 0.0362 0.082 Uiso 1 calc R . .
C91 C -0.2825(2) 0.2511(2) 0.1404(2) 0.0399(14) Uani 1 d . . .
C92 C -0.3029(2) 0.2103(2) 0.1733(3) 0.0541(18) Uani 1 d . . .
H92A H -0.2831 0.2175 0.2080 0.081 Uiso 1 calc R . .
H92B H -0.2936 0.1733 0.1645 0.081 Uiso 1 calc R . .
H92C H -0.3451 0.2138 0.1688 0.081 Uiso 1 calc R . .
C93 C -0.3129(2) 0.2404(3) 0.0861(2) 0.078(2) Uani 1 d . . .
H93A H -0.2994 0.2669 0.0652 0.117 Uiso 1 calc R . .
H93B H -0.3552 0.2439 0.0812 0.117 Uiso 1 calc R . .
H93C H -0.3037 0.2034 0.0771 0.117 Uiso 1 calc R . .
C94 C -0.3015(2) 0.3085(2) 0.1527(2) 0.0447(15) Uani 1 d . . .
H94A H -0.2891 0.3355 0.1315 0.067 Uiso 1 calc R . .
H94B H -0.2834 0.3170 0.1874 0.067 Uiso 1 calc R . .
H94C H -0.3440 0.3096 0.1469 0.067 Uiso 1 calc R . .
O95 O -0.11570(12) 0.37378(12) 0.26444(11) 0.0224(7) Uani 1 d . . .
C96 C -0.07787(19) 0.38888(19) 0.23366(17) 0.0257(11) Uani 1 d . . .
H96A H -0.0602 0.3560 0.2237 0.039 Uiso 1 calc R . .
H96B H -0.0471 0.4131 0.2521 0.039 Uiso 1 calc R . .
H96C H -0.1005 0.4078 0.2041 0.039 Uiso 1 calc R . .
V3 V 0.28727(3) 0.36550(3) 0.19834(3) 0.01612(18) Uani 1 d . . .
V4 V 0.27550(3) 0.23882(3) 0.20863(3) 0.01681(18) Uani 1 d . . .
O101 O 0.30622(12) 0.38959(12) 0.26545(11) 0.0234(7) Uani 1 d . . .
C102 C 0.36188(18) 0.40554(16) 0.28130(16) 0.0175(10) Uani 1 d . . .
C103 C 0.39035(18) 0.41220(16) 0.33139(16) 0.0184(10) Uani 1 d . . .
C104 C 0.44769(18) 0.43028(17) 0.34135(16) 0.0193(10) Uani 1 d . . .
H104 H 0.4682 0.4347 0.3750 0.023 Uiso 1 calc R . .
C105 C 0.47726(18) 0.44247(17) 0.30516(16) 0.0193(10) Uani 1 d . . .
C106 C 0.44811(18) 0.43525(17) 0.25589(16) 0.0187(10) Uani 1 d . . .
H106 H 0.4676 0.4421 0.2306 0.022 Uiso 1 calc R . .
C107 C 0.38992(17) 0.41775(16) 0.24349(16) 0.0162(10) Uani 1 d . . .
N108 N 0.35331(14) 0.41090(13) 0.19554(13) 0.0163(8) Uani 1 d . . .
C109 C 0.36318(17) 0.44341(17) 0.15610(15) 0.0164(10) Uani 1 d . . .
C110 C 0.37767(17) 0.49869(17) 0.16535(17) 0.0211(10) Uani 1 d . . .
H110 H 0.3822 0.5127 0.1978 0.025 Uiso 1 calc R . .
C111 C 0.38549(18) 0.53294(18) 0.12853(16) 0.0232(11) Uani 1 d . . .
H111 H 0.3956 0.5701 0.1358 0.028 Uiso 1 calc R . .
C112 C 0.37866(18) 0.51336(18) 0.08114(17) 0.0250(11) Uani 1 d . . .
H112 H 0.3832 0.5370 0.0554 0.030 Uiso 1 calc R . .
C113 C 0.36509(18) 0.45898(18) 0.07137(16) 0.0219(11) Uani 1 d . . .
H113 H 0.3615 0.4455 0.0389 0.026 Uiso 1 calc R . .
C114 C 0.35647(17) 0.42327(17) 0.10781(16) 0.0176(10) Uani 1 d . . .
C115 C 0.34096(17) 0.36604(17) 0.09096(15) 0.0164(10) Uani 1 d . . .
C116 C 0.37498(19) 0.33793(18) 0.06482(16) 0.0227(11) Uani 1 d . . .
H116 H 0.4102 0.3539 0.0611 0.027 Uiso 1 calc R . .
C117 C 0.35854(19) 0.28752(18) 0.04434(17) 0.0238(11) Uani 1 d . . .
H117 H 0.3827 0.2688 0.0273 0.029 Uiso 1 calc R . .
C118 C 0.3070(2) 0.26432(19) 0.04864(16) 0.0254(11) Uani 1 d . . .
H118 H 0.2953 0.2298 0.0340 0.030 Uiso 1 calc R . .
C119 C 0.27233(19) 0.29125(17) 0.07434(16) 0.0206(10) Uani 1 d . . .
H119 H 0.2368 0.2752 0.0772 0.025 Uiso 1 calc R . .
C120 C 0.28933(17) 0.34135(17) 0.09572(15) 0.0164(10) Uani 1 d . . .
N121 N 0.25762(13) 0.36742(13) 0.12631(12) 0.0143(8) Uani 1 d . . .
C122 C 0.20964(17) 0.39822(16) 0.10592(15) 0.0152(10) Uani 1 d . . .
C123 C 0.18109(18) 0.40326(17) 0.05594(16) 0.0191(10) Uani 1 d . . .
H123 H 0.1972 0.3876 0.0312 0.023 Uiso 1 calc R . .
C124 C 0.12918(19) 0.43137(18) 0.04309(16) 0.0227(11) Uani 1 d . . .
C125 C 0.10860(18) 0.45617(17) 0.08151(16) 0.0209(10) Uani 1 d . . .
H125 H 0.0730 0.4758 0.0721 0.025 Uiso 1 calc R . .
C126 C 0.13606(17) 0.45406(16) 0.13126(16) 0.0168(10) Uani 1 d . . .
C127 C 0.18819(17) 0.42280(17) 0.14360(16) 0.0175(10) Uani 1 d . . .
O128 O 0.22008(11) 0.41309(11) 0.18853(10) 0.0179(7) Uani 1 d . . .
C129 C 0.35766(18) 0.40406(18) 0.37220(16) 0.0225(10) Uani 1 d . . .
C130 C 0.3986(2) 0.4101(2) 0.42401(16) 0.0270(11) Uani 1 d . . .
H13A H 0.4175 0.4459 0.4270 0.041 Uiso 1 calc R . .
H13B H 0.4284 0.3814 0.4293 0.041 Uiso 1 calc R . .
H13C H 0.3761 0.4067 0.4489 0.041 Uiso 1 calc R . .
C131 C 0.3092(2) 0.4476(2) 0.36514(18) 0.0294(12) Uani 1 d . . .
H13D H 0.3266 0.4841 0.3668 0.044 Uiso 1 calc R . .
H13E H 0.2886 0.4439 0.3913 0.044 Uiso 1 calc R . .
H13F H 0.2816 0.4426 0.3328 0.044 Uiso 1 calc R . .
C132 C 0.3291(2) 0.34732(19) 0.36953(18) 0.0306(12) Uani 1 d . . .
H13G H 0.3021 0.3424 0.3370 0.046 Uiso 1 calc R . .
H13H H 0.3077 0.3444 0.3952 0.046 Uiso 1 calc R . .
H13I H 0.3593 0.3191 0.3747 0.046 Uiso 1 calc R . .
C133 C 0.54066(18) 0.46345(18) 0.31866(16) 0.0226(11) Uani 1 d . . .
C134 C 0.5623(2) 0.4762(2) 0.37352(18) 0.0329(12) Uani 1 d . . .
H13J H 0.6026 0.4895 0.3805 0.049 Uiso 1 calc R . .
H13K H 0.5607 0.4431 0.3928 0.049 Uiso 1 calc R . .
H13L H 0.5375 0.5044 0.3826 0.049 Uiso 1 calc R . .
C135 C 0.54438(19) 0.51634(18) 0.28994(17) 0.0265(11) Uani 1 d . . .
H13M H 0.5307 0.5093 0.2544 0.040 Uiso 1 calc R . .
H13N H 0.5849 0.5290 0.2976 0.040 Uiso 1 calc R . .
H13O H 0.5199 0.5444 0.2996 0.040 Uiso 1 calc R . .
C136 C 0.58080(19) 0.4201(2) 0.30530(19) 0.0326(12) Uani 1 d . . .
H13P H 0.5676 0.4115 0.2700 0.049 Uiso 1 calc R . .
H13Q H 0.5796 0.3870 0.3247 0.049 Uiso 1 calc R . .
H13R H 0.6208 0.4341 0.3127 0.049 Uiso 1 calc R . .
C137 C 0.0927(2) 0.4362(2) -0.01022(17) 0.0344(13) Uani 1 d . . .
C138 C 0.1200(2) 0.4052(2) -0.04650(18) 0.0411(14) Uani 1 d . . .
H13S H 0.0952 0.4093 -0.0801 0.062 Uiso 1 calc R . .
H13T H 0.1234 0.3665 -0.0376 0.062 Uiso 1 calc R . .
H13U H 0.1588 0.4200 -0.0450 0.062 Uiso 1 calc R . .
C139 C 0.0875(3) 0.4965(2) -0.02503(19) 0.0493(16) Uani 1 d . . .
H13V H 0.0640 0.5000 -0.0592 0.074 Uiso 1 calc R . .
H13W H 0.1264 0.5116 -0.0224 0.074 Uiso 1 calc R . .
H13X H 0.0686 0.5166 -0.0029 0.074 Uiso 1 calc R . .
C140 C 0.0320(2) 0.4124(3) -0.0137(2) 0.0514(16) Uani 1 d . . .
H14A H 0.0083 0.4153 -0.0478 0.077 Uiso 1 calc R . .
H14B H 0.0133 0.4326 0.0084 0.077 Uiso 1 calc R . .
H14C H 0.0357 0.3739 -0.0038 0.077 Uiso 1 calc R . .
C141 C 0.11325(18) 0.48371(17) 0.17059(16) 0.0203(10) Uani 1 d . . .
C142 C 0.1023(2) 0.44450(19) 0.20984(18) 0.0299(12) Uani 1 d . . .
H14D H 0.0882 0.4650 0.2346 0.045 Uiso 1 calc R . .
H14E H 0.1388 0.4259 0.2259 0.045 Uiso 1 calc R . .
H14F H 0.0730 0.4175 0.1942 0.045 Uiso 1 calc R . .
C143 C 0.1592(2) 0.52591(19) 0.19590(18) 0.0300(12) Uani 1 d . . .
H14G H 0.1453 0.5454 0.2214 0.045 Uiso 1 calc R . .
H14H H 0.1657 0.5520 0.1712 0.045 Uiso 1 calc R . .
H14I H 0.1958 0.5072 0.2112 0.045 Uiso 1 calc R . .
C144 C 0.0562(2) 0.5144(2) 0.14858(18) 0.0325(12) Uani 1 d . . .
H14J H 0.0435 0.5331 0.1751 0.049 Uiso 1 calc R . .
H14K H 0.0261 0.4885 0.1320 0.049 Uiso 1 calc R . .
H14L H 0.0626 0.5414 0.1245 0.049 Uiso 1 calc R . .
O195 O 0.24201(11) 0.30491(11) 0.22431(10) 0.0179(7) Uani 1 d . . .
C196 C 0.20304(18) 0.31592(18) 0.25514(16) 0.0210(10) Uani 1 d . . .
H19M H 0.1639 0.3234 0.2343 0.032 Uiso 1 calc R . .
H19N H 0.2171 0.3477 0.2760 0.032 Uiso 1 calc R . .
H19O H 0.2016 0.2842 0.2761 0.032 Uiso 1 calc R . .
O151 O 0.34275(12) 0.22831(12) 0.26203(11) 0.0224(7) Uani 1 d . . .
C152 C 0.33357(18) 0.20658(17) 0.30304(16) 0.0193(10) Uani 1 d . . .
C153 C 0.37589(19) 0.20166(18) 0.34780(17) 0.0240(11) Uani 1 d . . .
C154 C 0.3578(2) 0.17878(18) 0.38693(17) 0.0257(11) Uani 1 d . . .
H154 H 0.3855 0.1760 0.4180 0.031 Uiso 1 calc R . .
C155 C 0.3009(2) 0.15951(18) 0.38344(17) 0.0256(11) Uani 1 d . . .
C156 C 0.26068(19) 0.16340(18) 0.33823(16) 0.0229(11) Uani 1 d . . .
H156 H 0.2221 0.1504 0.3346 0.027 Uiso 1 calc R . .
C157 C 0.27668(18) 0.18638(17) 0.29807(16) 0.0187(10) Uani 1 d . . .
N158 N 0.24190(14) 0.19106(14) 0.24936(13) 0.0176(8) Uani 1 d . . .
C159 C 0.19750(18) 0.15076(17) 0.23417(16) 0.0199(10) Uani 1 d . . .
C160 C 0.21336(18) 0.09634(18) 0.24498(16) 0.0214(10) Uani 1 d . . .
H160 H 0.2522 0.0881 0.2627 0.026 Uiso 1 calc R . .
C161 C 0.17401(19) 0.05455(18) 0.23054(17) 0.0247(11) Uani 1 d . . .
H161 H 0.1860 0.0178 0.2374 0.030 Uiso 1 calc R . .
C162 C 0.11701(19) 0.06625(18) 0.20593(16) 0.0230(11) Uani 1 d . . .
H162 H 0.0891 0.0378 0.1971 0.028 Uiso 1 calc R . .
C163 C 0.10092(18) 0.11992(18) 0.19430(16) 0.0202(10) Uani 1 d . . .
H163 H 0.0618 0.1276 0.1772 0.024 Uiso 1 calc R . .
C164 C 0.14057(17) 0.16323(17) 0.20697(15) 0.0170(10) Uani 1 d . . .
C165 C 0.12048(17) 0.21818(17) 0.18819(15) 0.0168(10) Uani 1 d . . .
C166 C 0.06909(17) 0.24082(18) 0.19515(16) 0.0207(10) Uani 1 d . . .
H166 H 0.0483 0.2221 0.2151 0.025 Uiso 1 calc R . .
C167 C 0.04777(18) 0.29000(18) 0.17349(17) 0.0227(11) Uani 1 d . . .
H167 H 0.0139 0.3058 0.1801 0.027 Uiso 1 calc R . .
C168 C 0.07622(18) 0.31613(18) 0.14205(16) 0.0213(10) Uani 1 d . . .
H168 H 0.0606 0.3487 0.1255 0.026 Uiso 1 calc R . .
C169 C 0.12744(17) 0.29443(17) 0.13499(16) 0.0189(10) Uani 1 d . . .
H169 H 0.1473 0.3124 0.1139 0.023 Uiso 1 calc R . .
C170 C 0.14986(17) 0.24674(17) 0.15850(15) 0.0156(10) Uani 1 d . . .
N171 N 0.20519(14) 0.22659(14) 0.15443(12) 0.0155(8) Uani 1 d . . .
C172 C 0.20577(18) 0.18267(17) 0.12405(15) 0.0179(10) Uani 1 d . . .
C173 C 0.15874(18) 0.15934(18) 0.08992(16) 0.0202(10) Uani 1 d . . .
H173 H 0.1209 0.1747 0.0850 0.024 Uiso 1 calc R . .
C174 C 0.16713(19) 0.11442(18) 0.06357(16) 0.0219(10) Uani 1 d . . .
C175 C 0.22461(19) 0.09393(19) 0.07094(17) 0.0244(11) Uani 1 d . . .
H175 H 0.2304 0.0633 0.0519 0.029 Uiso 1 calc R . .
C176 C 0.27323(18) 0.11573(18) 0.10428(16) 0.0219(10) Uani 1 d . . .
C177 C 0.26298(17) 0.16106(17) 0.13220(16) 0.0176(10) Uani 1 d . . .
O178 O 0.30154(11) 0.18598(11) 0.16783(11) 0.0196(7) Uani 1 d . . .
C179 C 0.44023(19) 0.21664(19) 0.35168(18) 0.0290(12) Uani 1 d . . .
C180 C 0.4479(2) 0.27534(19) 0.33513(19) 0.0339(12) Uani 1 d . . .
H18A H 0.4894 0.2825 0.3383 0.051 Uiso 1 calc R . .
H18B H 0.4330 0.3009 0.3560 0.051 Uiso 1 calc R . .
H18C H 0.4262 0.2800 0.3006 0.051 Uiso 1 calc R . .
C181 C 0.4778(2) 0.2105(3) 0.4042(2) 0.064(2) Uani 1 d . . .
H18D H 0.5182 0.2202 0.4052 0.096 Uiso 1 calc R . .
H18E H 0.4763 0.1727 0.4151 0.096 Uiso 1 calc R . .
H18F H 0.4632 0.2348 0.4263 0.096 Uiso 1 calc R . .
C182 C 0.4626(2) 0.1775(2) 0.3175(2) 0.0522(17) Uani 1 d . . .
H18G H 0.5035 0.1858 0.3191 0.078 Uiso 1 calc R . .
H18H H 0.4392 0.1819 0.2834 0.078 Uiso 1 calc R . .
H18I H 0.4594 0.1398 0.3282 0.078 Uiso 1 calc R . .
C183 C 0.2836(2) 0.1325(2) 0.42753(18) 0.0332(12) Uani 1 d . . .
C184 C 0.3308(3) 0.1356(3) 0.4746(2) 0.066(2) Uani 1 d . . .
H18J H 0.3175 0.1180 0.5013 0.099 Uiso 1 calc R . .
H18K H 0.3401 0.1739 0.4830 0.099 Uiso 1 calc R . .
H18L H 0.3658 0.1170 0.4701 0.099 Uiso 1 calc R . .
C185 C 0.2272(3) 0.1564(3) 0.4344(2) 0.0618(18) Uani 1 d . . .
H18M H 0.1972 0.1542 0.4031 0.093 Uiso 1 calc R . .
H18N H 0.2335 0.1946 0.4445 0.093 Uiso 1 calc R . .
H18O H 0.2146 0.1358 0.4599 0.093 Uiso 1 calc R . .
C186 C 0.2719(3) 0.0704(2) 0.4154(2) 0.0453(14) Uani 1 d . . .
H18P H 0.2415 0.0666 0.3845 0.068 Uiso 1 calc R . .
H18Q H 0.2591 0.0528 0.4424 0.068 Uiso 1 calc R . .
H18R H 0.3079 0.0530 0.4118 0.068 Uiso 1 calc R . .
C187 C 0.1145(2) 0.0876(2) 0.02827(18) 0.0307(12) Uani 1 d . . .
C188 C 0.1315(2) 0.03451(19) 0.00486(18) 0.0310(12) Uani 1 d . . .
H18S H 0.1491 0.0087 0.0311 0.046 Uiso 1 calc R . .
H18T H 0.1595 0.0432 -0.0145 0.046 Uiso 1 calc R . .
H18U H 0.0965 0.0182 -0.0168 0.046 Uiso 1 calc R . .
C189 C 0.0696(2) 0.0717(2) 0.0575(2) 0.0447(15) Uani 1 d . . .
H18V H 0.0877 0.0463 0.0840 0.067 Uiso 1 calc R . .
H18W H 0.0359 0.0541 0.0352 0.067 Uiso 1 calc R . .
H18X H 0.0568 0.1045 0.0718 0.067 Uiso 1 calc R . .
C190 C 0.0868(2) 0.1270(2) -0.0136(2) 0.0494(16) Uani 1 d . . .
H19A H 0.0533 0.1093 -0.0361 0.074 Uiso 1 calc R . .
H19B H 0.1156 0.1370 -0.0318 0.074 Uiso 1 calc R . .
H19C H 0.0737 0.1599 0.0004 0.074 Uiso 1 calc R . .
C191 C 0.33394(19) 0.09012(19) 0.11348(18) 0.0286(12) Uani 1 d . . .
C192 C 0.3523(2) 0.0698(2) 0.1676(2) 0.0405(14) Uani 1 d . . .
H19D H 0.3243 0.0426 0.1730 0.061 Uiso 1 calc R . .
H19E H 0.3532 0.1006 0.1901 0.061 Uiso 1 calc R . .
H19F H 0.3912 0.0533 0.1741 0.061 Uiso 1 calc R . .
C193 C 0.3775(2) 0.1325(2) 0.1050(2) 0.0388(13) Uani 1 d . . .
H19G H 0.3660 0.1451 0.0706 0.058 Uiso 1 calc R . .
H19H H 0.4165 0.1162 0.1117 0.058 Uiso 1 calc R . .
H19I H 0.3781 0.1636 0.1272 0.058 Uiso 1 calc R . .
C194 C 0.3351(2) 0.0415(2) 0.0792(2) 0.0434(14) Uani 1 d . . .
H19J H 0.3077 0.0135 0.0846 0.065 Uiso 1 calc R . .
H19K H 0.3745 0.0262 0.0866 0.065 Uiso 1 calc R . .
H19L H 0.3237 0.0537 0.0447 0.065 Uiso 1 calc R . .
O145 O 0.32695(11) 0.29918(11) 0.19187(10) 0.0180(7) Uani 1 d . . .
C146 C 0.38329(17) 0.28681(18) 0.18448(17) 0.0228(11) Uani 1 d . . .
H14M H 0.4055 0.3206 0.1850 0.034 Uiso 1 calc R . .
H14N H 0.3787 0.2687 0.1524 0.034 Uiso 1 calc R . .
H14O H 0.4042 0.2626 0.2109 0.034 Uiso 1 calc R . .
C300 C 0.1598(4) 0.2480(4) -0.0271(3) 0.066(5) Uani 0.50 d PD . .
H30D H 0.1891 0.2771 -0.0255 0.079 Uiso 0.50 calc PR . .
H30E H 0.1805 0.2159 -0.0096 0.079 Uiso 0.50 calc PR . .
Cl31 Cl 0.1325(2) 0.2309(2) -0.0873(2) 0.139(2) Uani 0.50 d PD . .
Cl32 Cl 0.1101(3) 0.2703(2) 0.00528(19) 0.1285(18) Uani 0.50 d PD . .
C400 C -0.3147(3) 0.1166(2) -0.0659(2) 0.075(2) Uani 1 d D . .
H40D H -0.3545 0.1028 -0.0680 0.090 Uiso 1 calc R . .
H40E H -0.3038 0.1051 -0.0963 0.090 Uiso 1 calc R . .
Cl41 Cl -0.31603(10) 0.18671(9) -0.06422(10) 0.1097(8) Uani 1 d D . .
Cl42 Cl -0.26756(9) 0.08708(8) -0.01596(8) 0.0891(6) Uani 1 d D . .
C200 C -0.4667(3) 0.2915(3) 0.2304(3) 0.086(4) Uani 0.838(4) d PD B 1
H20A H -0.4953 0.2656 0.2380 0.103 Uiso 0.838(4) calc PR B 1
H20B H -0.4775 0.3284 0.2394 0.103 Uiso 0.838(4) calc PR B 1
Cl21 Cl -0.39770(12) 0.27559(15) 0.2681(2) 0.186(3) Uani 0.838(4) d PD B 1
Cl22 Cl -0.47312(14) 0.28993(13) 0.16724(17) 0.1396(17) Uani 0.838(4) d PD B 1
C201 C -0.4407(8) 0.2849(16) 0.2758(9) 0.086(4) Uani 0.162(4) d PD B 2
H20C H -0.4697 0.2550 0.2695 0.103 Uiso 0.162(4) calc PR B 2
H20D H -0.4575 0.3154 0.2909 0.103 Uiso 0.162(4) calc PR B 2
Cl23 Cl -0.3787(7) 0.2619(8) 0.3185(8) 0.186(3) Uani 0.162(4) d PD B 2
Cl24 Cl -0.4314(9) 0.3069(7) 0.2194(9) 0.1396(17) Uani 0.162(4) d PD B 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'
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'
V V 0.3005 0.5294 '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'
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
O28 V1 O45 106.68(13) . . ?
O28 V1 O1 88.22(13) . . ?
O45 V1 O1 159.10(13) . . ?
O28 V1 N21 81.38(14) . . ?
O45 V1 N21 96.96(13) . . ?
O1 V1 N21 99.78(14) . . ?
O28 V1 N8 162.75(15) . . ?
O45 V1 N8 89.82(14) . . ?
O1 V1 N8 77.26(14) . . ?
N21 V1 N8 91.84(15) . . ?
O28 V1 O95 82.24(12) . . ?
O45 V1 O95 75.82(12) . . ?
O1 V1 O95 92.23(12) . . ?
N21 V1 O95 159.32(14) . . ?
N8 V1 O95 107.29(13) . . ?
O28 V1 V2 97.17(10) . . ?
O45 V1 V2 39.60(8) . . ?
O1 V1 V2 125.65(9) . . ?
N21 V1 V2 134.55(11) . . ?
N8 V1 V2 98.86(11) . . ?
O95 V1 V2 36.34(8) . . ?
O78 V2 O95 106.11(13) . . ?
O78 V2 O51 89.69(13) . . ?
O95 V2 O51 157.20(13) . . ?
O78 V2 N71 81.29(13) . . ?
O95 V2 N71 96.19(13) . . ?
O51 V2 N71 102.50(14) . . ?
O78 V2 N58 160.78(14) . . ?
O95 V2 N58 90.49(13) . . ?
O51 V2 N58 77.53(13) . . ?
N71 V2 N58 87.46(14) . . ?
O78 V2 O45 83.16(12) . . ?
O95 V2 O45 76.08(12) . . ?
O51 V2 O45 89.96(12) . . ?
N71 V2 O45 159.95(14) . . ?
N58 V2 O45 110.77(13) . . ?
O78 V2 V1 97.45(10) . . ?
O95 V2 V1 39.80(8) . . ?
O51 V2 V1 123.30(9) . . ?
N71 V2 V1 134.20(11) . . ?
N58 V2 V1 101.55(10) . . ?
O45 V2 V1 36.41(8) . . ?
C2 O1 V1 119.6(3) . . ?
O1 C2 C7 114.1(4) . . ?
O1 C2 C3 124.9(4) . . ?
C7 C2 C3 120.9(4) . . ?
C4 C3 C2 115.0(5) . . ?
C4 C3 C29 124.4(5) . . ?
C2 C3 C29 120.4(5) . . ?
C3 C4 C5 125.2(5) . . ?
C6 C5 C4 117.9(5) . . ?
C6 C5 C33 122.0(5) . . ?
C4 C5 C33 120.1(5) . . ?
C5 C6 C7 119.2(5) . . ?
N8 C7 C2 110.3(4) . . ?
N8 C7 C6 128.0(4) . . ?
C2 C7 C6 121.7(4) . . ?
C7 N8 C9 120.1(4) . . ?
C7 N8 V1 118.3(3) . . ?
C9 N8 V1 119.0(3) . . ?
C10 C9 C14 121.1(4) . . ?
C10 C9 N8 121.9(4) . . ?
C14 C9 N8 117.0(4) . . ?
C11 C10 C9 120.2(4) . . ?
C10 C11 C12 120.4(5) . . ?
C13 C12 C11 119.4(4) . . ?
C12 C13 C14 122.0(4) . . ?
C13 C14 C9 116.9(4) . . ?
C13 C14 C15 120.8(4) . . ?
C9 C14 C15 121.9(4) . . ?
C16 C15 C20 117.9(4) . . ?
C16 C15 C14 115.4(4) . . ?
C20 C15 C14 126.6(4) . . ?
C17 C16 C15 122.1(4) . . ?
C16 C17 C18 119.9(4) . . ?
C19 C18 C17 119.4(4) . . ?
C18 C19 C20 121.9(4) . . ?
C19 C20 C15 118.8(4) . . ?
C19 C20 N21 118.0(4) . . ?
C15 C20 N21 123.1(4) . . ?
C22 N21 C20 117.2(3) . . ?
C22 N21 V1 112.8(3) . . ?
C20 N21 V1 126.8(3) . . ?
C23 C22 N21 128.8(4) . . ?
C23 C22 C27 119.2(4) . . ?
N21 C22 C27 112.0(4) . . ?
C24 C23 C22 120.1(4) . . ?
C23 C24 C25 118.5(4) . . ?
C23 C24 C37 119.8(4) . . ?
C25 C24 C37 121.7(4) . . ?
C26 C25 C24 123.8(4) . . ?
C25 C26 C27 115.9(4) . . ?
C25 C26 C41 124.2(4) . . ?
C27 C26 C41 119.7(4) . . ?
O28 C27 C26 123.8(4) . . ?
O28 C27 C22 114.5(4) . . ?
C26 C27 C22 121.6(4) . . ?
C27 O28 V1 117.4(3) . . ?
C31 C29 C30 108.7(4) . . ?
C31 C29 C3 111.3(5) . . ?
C30 C29 C3 110.2(4) . . ?
C31 C29 C32 108.0(4) . . ?
C30 C29 C32 110.0(5) . . ?
C3 C29 C32 108.7(4) . . ?
C36X C33 C35 119.2(12) . . ?
C36X C33 C36 67.0(8) . . ?
C35 C33 C36 111.4(5) . . ?
C36X C33 C5 124.8(11) . . ?
C35 C33 C5 113.9(5) . . ?
C36 C33 C5 107.0(5) . . ?
C36X C33 C35X 110.4(7) . . ?
C35 C33 C35X 40.1(8) . . ?
C36 C33 C35X 148.3(11) . . ?
C5 C33 C35X 99.9(10) . . ?
C36X C33 C34X 108.9(7) . . ?
C35 C33 C34X 65.0(8) . . ?
C36 C33 C34X 51.8(8) . . ?
C5 C33 C34X 106.1(9) . . ?
C35X C33 C34X 104.9(7) . . ?
C36X C33 C34 37.9(8) . . ?
C35 C33 C34 107.6(4) . . ?
C36 C33 C34 104.9(5) . . ?
C5 C33 C34 111.7(5) . . ?
C35X C33 C34 79.7(8) . . ?
C34X C33 C34 140.5(9) . . ?
C39 C37 C24 109.6(4) . . ?
C39 C37 C38 107.7(4) . . ?
C24 C37 C38 113.0(4) . . ?
C39 C37 C40 110.9(4) . . ?
C24 C37 C40 108.6(4) . . ?
C38 C37 C40 107.1(4) . . ?
C26 C41 C42 112.6(4) . . ?
C26 C41 C44 107.5(4) . . ?
C42 C41 C44 109.5(4) . . ?
C26 C41 C43 111.0(4) . . ?
C42 C41 C43 108.2(4) . . ?
C44 C41 C43 107.9(4) . . ?
C46 O45 V1 131.9(3) . . ?
C46 O45 V2 122.3(3) . . ?
V1 O45 V2 103.99(13) . . ?
C52 O51 V2 118.7(3) . . ?
O51 C52 C53 125.6(4) . . ?
O51 C52 C57 113.9(4) . . ?
C53 C52 C57 120.5(4) . . ?
C54 C53 C52 115.4(4) . . ?
C54 C53 C79 124.2(4) . . ?
C52 C53 C79 120.3(4) . . ?
C53 C54 C55 124.7(4) . . ?
C56 C55 C54 118.4(4) . . ?
C56 C55 C83 121.7(4) . . ?
C54 C55 C83 119.8(4) . . ?
C55 C56 C57 119.3(4) . . ?
N58 C57 C56 128.4(4) . . ?
N58 C57 C52 110.1(4) . . ?
C56 C57 C52 121.4(4) . . ?
C57 N58 C59 120.3(3) . . ?
C57 N58 V2 116.6(3) . . ?
C59 N58 V2 118.9(3) . . ?
C60 C59 C64 120.8(4) . . ?
C60 C59 N58 120.3(4) . . ?
C64 C59 N58 118.7(4) . . ?
C61 C60 C59 120.2(4) . . ?
C62 C61 C60 119.8(4) . . ?
C61 C62 C63 120.4(4) . . ?
C62 C63 C64 121.1(4) . . ?
C63 C64 C59 117.7(4) . . ?
C63 C64 C65 121.7(4) . . ?
C59 C64 C65 120.4(4) . . ?
C66 C65 C70 118.8(4) . . ?
C66 C65 C64 116.2(4) . . ?
C70 C65 C64 125.1(4) . . ?
C67 C66 C65 122.0(4) . . ?
C66 C67 C68 119.3(4) . . ?
C67 C68 C69 119.6(4) . . ?
C68 C69 C70 121.9(4) . . ?
C69 C70 C65 118.4(4) . . ?
C69 C70 N71 118.2(4) . . ?
C65 C70 N71 123.4(4) . . ?
C72 N71 C70 116.8(3) . . ?
C72 N71 V2 111.9(3) . . ?
C70 N71 V2 130.2(3) . . ?
C73 C72 N71 127.9(4) . . ?
C73 C72 C77 120.5(4) . . ?
N71 C72 C77 111.6(4) . . ?
C74 C73 C72 120.2(4) . . ?
C73 C74 C75 117.6(4) . . ?
C73 C74 C87 120.6(4) . . ?
C75 C74 C87 121.8(4) . . ?
C76 C75 C74 124.3(4) . . ?
C77 C76 C75 116.5(4) . . ?
C77 C76 C91 121.0(4) . . ?
C75 C76 C91 122.4(4) . . ?
O78 C77 C76 123.9(4) . . ?
O78 C77 C72 115.4(4) . . ?
C76 C77 C72 120.8(4) . . ?
C77 O78 V2 115.3(3) . . ?
C82 C79 C53 112.0(4) . . ?
C82 C79 C80 108.1(4) . . ?
C53 C79 C80 109.3(4) . . ?
C82 C79 C81 107.8(4) . . ?
C53 C79 C81 110.2(4) . . ?
C80 C79 C81 109.4(4) . . ?
C85 C83 C84 109.2(4) . . ?
C85 C83 C86 110.7(4) . . ?
C84 C83 C86 104.7(4) . . ?
C85 C83 C55 110.8(4) . . ?
C84 C83 C55 112.2(4) . . ?
C86 C83 C55 109.1(4) . . ?
C90 C87 C89 109.4(5) . . ?
C90 C87 C74 112.8(4) . . ?
C89 C87 C74 108.6(4) . . ?
C90 C87 C88 107.2(5) . . ?
C89 C87 C88 110.7(5) . . ?
C74 C87 C88 108.1(5) . . ?
C92 C91 C93 110.1(5) . . ?
C92 C91 C76 109.2(4) . . ?
C93 C91 C76 110.6(4) . . ?
C92 C91 C94 108.2(5) . . ?
C93 C91 C94 106.7(5) . . ?
C76 C91 C94 112.1(4) . . ?
C96 O95 V2 132.4(3) . . ?
C96 O95 V1 121.8(2) . . ?
V2 O95 V1 103.85(13) . . ?
O101 V3 O145 110.89(13) . . ?
O101 V3 O128 86.27(12) . . ?
O145 V3 O128 155.00(12) . . ?
O101 V3 N108 82.45(13) . . ?
O145 V3 N108 93.65(13) . . ?
O128 V3 N108 106.94(13) . . ?
O101 V3 N121 159.57(14) . . ?
O145 V3 N121 88.93(13) . . ?
O128 V3 N121 76.70(13) . . ?
N108 V3 N121 91.70(14) . . ?
O101 V3 O195 83.83(12) . . ?
O145 V3 O195 74.47(11) . . ?
O128 V3 O195 90.13(11) . . ?
N108 V3 O195 157.25(13) . . ?
N121 V3 O195 107.10(12) . . ?
O195 V4 O151 104.46(13) . . ?
O195 V4 O178 157.33(12) . . ?
O151 V4 O178 92.48(12) . . ?
O195 V4 N158 97.05(13) . . ?
O151 V4 N158 81.06(13) . . ?
O178 V4 N158 100.42(13) . . ?
O195 V4 N171 89.17(13) . . ?
O151 V4 N171 163.46(14) . . ?
O178 V4 N171 77.16(13) . . ?
N158 V4 N171 88.09(14) . . ?
O195 V4 O145 75.13(11) . . ?
O151 V4 O145 81.26(12) . . ?
O178 V4 O145 93.07(11) . . ?
N158 V4 O145 158.15(14) . . ?
N171 V4 O145 111.80(13) . . ?
C102 O101 V3 112.6(2) . . ?
O101 C102 C103 123.4(4) . . ?
O101 C102 C107 115.0(4) . . ?
C103 C102 C107 121.5(4) . . ?
C104 C103 C102 116.0(4) . . ?
C104 C103 C129 122.7(4) . . ?
C102 C103 C129 121.1(4) . . ?
C103 C104 C105 124.4(4) . . ?
C106 C105 C104 118.3(4) . . ?
C106 C105 C133 119.8(4) . . ?
C104 C105 C133 121.9(4) . . ?
C105 C106 C107 119.9(4) . . ?
C106 C107 N108 127.1(4) . . ?
C106 C107 C102 119.8(4) . . ?
N108 C107 C102 113.1(3) . . ?
C107 N108 C109 119.1(3) . . ?
C107 N108 V3 109.9(3) . . ?
C109 N108 V3 130.0(3) . . ?
C110 C109 C114 118.5(4) . . ?
C110 C109 N108 118.5(4) . . ?
C114 C109 N108 122.9(4) . . ?
C111 C110 C109 121.6(4) . . ?
C110 C111 C112 120.0(4) . . ?
C111 C112 C113 119.4(4) . . ?
C112 C113 C114 122.0(4) . . ?
C113 C114 C109 118.5(4) . . ?
C113 C114 C115 115.3(4) . . ?
C109 C114 C115 126.2(4) . . ?
C116 C115 C120 117.9(4) . . ?
C116 C115 C114 119.9(4) . . ?
C120 C115 C114 121.8(4) . . ?
C117 C116 C115 121.3(4) . . ?
C116 C117 C118 119.9(4) . . ?
C117 C118 C119 120.1(4) . . ?
C120 C119 C118 120.1(4) . . ?
C119 C120 C115 120.7(4) . . ?
C119 C120 N121 121.2(4) . . ?
C115 C120 N121 117.9(4) . . ?
C122 N121 C120 120.5(3) . . ?
C122 N121 V3 119.3(3) . . ?
C120 N121 V3 119.9(3) . . ?
N121 C122 C123 127.6(4) . . ?
N121 C122 C127 110.0(4) . . ?
C123 C122 C127 122.2(4) . . ?
C124 C123 C122 118.8(4) . . ?
C123 C124 C125 118.1(4) . . ?
C123 C124 C137 122.9(4) . . ?
C125 C124 C137 119.1(4) . . ?
C126 C125 C124 125.4(4) . . ?
C125 C126 C127 115.2(4) . . ?
C125 C126 C141 123.0(4) . . ?
C127 C126 C141 121.7(4) . . ?
O128 C127 C122 113.9(4) . . ?
O128 C127 C126 125.9(4) . . ?
C122 C127 C126 120.2(4) . . ?
C127 O128 V3 120.0(3) . . ?
C130 C129 C132 107.4(4) . . ?
C130 C129 C103 111.6(3) . . ?
C132 C129 C103 112.1(4) . . ?
C130 C129 C131 109.1(4) . . ?
C132 C129 C131 108.3(4) . . ?
C103 C129 C131 108.1(4) . . ?
C134 C133 C136 108.4(4) . . ?
C134 C133 C135 107.6(4) . . ?
C136 C133 C135 109.7(4) . . ?
C134 C133 C105 112.1(4) . . ?
C136 C133 C105 109.6(4) . . ?
C135 C133 C105 109.5(3) . . ?
C124 C137 C138 112.2(4) . . ?
C124 C137 C140 108.9(4) . . ?
C138 C137 C140 108.3(4) . . ?
C124 C137 C139 109.0(4) . . ?
C138 C137 C139 108.6(4) . . ?
C140 C137 C139 109.8(4) . . ?
C126 C141 C142 111.8(3) . . ?
C126 C141 C144 112.4(4) . . ?
C142 C141 C144 107.8(4) . . ?
C126 C141 C143 108.3(3) . . ?
C142 C141 C143 108.7(4) . . ?
C144 C141 C143 107.7(4) . . ?
C196 O195 V4 131.7(2) . . ?
C196 O195 V3 122.9(2) . . ?
V4 O195 V3 104.36(12) . . ?
C152 O151 V4 116.3(2) . . ?
O151 C152 C153 124.7(4) . . ?
O151 C152 C157 114.5(4) . . ?
C153 C152 C157 120.7(4) . . ?
C154 C153 C152 116.4(4) . . ?
C154 C153 C179 122.3(4) . . ?
C152 C153 C179 121.0(4) . . ?
C153 C154 C155 124.1(4) . . ?
C156 C155 C154 118.0(4) . . ?
C156 C155 C183 119.9(4) . . ?
C154 C155 C183 122.0(4) . . ?
C155 C156 C157 120.0(4) . . ?
C156 C157 N158 127.0(4) . . ?
C156 C157 C152 120.7(4) . . ?
N158 C157 C152 112.3(4) . . ?
C157 N158 C159 116.1(3) . . ?
C157 N158 V4 113.0(3) . . ?
C159 N158 V4 128.6(3) . . ?
C160 C159 C164 119.6(4) . . ?
C160 C159 N158 117.3(4) . . ?
C164 C159 N158 123.1(4) . . ?
C161 C160 C159 121.5(4) . . ?
C160 C161 C162 119.8(4) . . ?
C161 C162 C163 119.4(4) . . ?
C162 C163 C164 122.2(4) . . ?
C163 C164 C159 117.6(4) . . ?
C163 C164 C165 117.6(4) . . ?
C159 C164 C165 124.7(4) . . ?
C166 C165 C170 117.7(4) . . ?
C166 C165 C164 121.8(4) . . ?
C170 C165 C164 120.2(4) . . ?
C167 C166 C165 121.4(4) . . ?
C166 C167 C168 119.7(4) . . ?
C169 C168 C167 119.6(4) . . ?
C170 C169 C168 120.3(4) . . ?
C169 C170 C165 121.2(4) . . ?
C169 C170 N171 120.3(4) . . ?
C165 C170 N171 118.5(4) . . ?
C172 N171 C170 118.1(3) . . ?
C172 N171 V4 117.1(3) . . ?
C170 N171 V4 120.0(3) . . ?
N171 C172 C173 127.9(4) . . ?
N171 C172 C177 110.5(4) . . ?
C173 C172 C177 121.6(4) . . ?
C174 C173 C172 120.0(4) . . ?
C173 C174 C175 118.2(4) . . ?
C173 C174 C187 119.2(4) . . ?
C175 C174 C187 122.6(4) . . ?
C176 C175 C174 124.3(4) . . ?
C175 C176 C177 116.3(4) . . ?
C175 C176 C191 122.6(4) . . ?
C177 C176 C191 120.9(4) . . ?
O178 C177 C176 126.7(4) . . ?
O178 C177 C172 113.6(4) . . ?
C176 C177 C172 119.6(4) . . ?
C177 O178 V4 119.6(2) . . ?
C181 C179 C180 107.3(4) . . ?
C181 C179 C182 109.1(5) . . ?
C180 C179 C182 108.2(4) . . ?
C181 C179 C153 111.9(4) . . ?
C180 C179 C153 113.0(4) . . ?
C182 C179 C153 107.2(4) . . ?
C184 C183 C185 111.0(5) . . ?
C184 C183 C155 112.9(4) . . ?
C185 C183 C155 110.7(4) . . ?
C184 C183 C186 107.0(5) . . ?
C185 C183 C186 106.8(5) . . ?
C155 C183 C186 108.2(4) . . ?
C174 C187 C190 110.1(4) . . ?
C174 C187 C189 109.0(4) . . ?
C190 C187 C189 110.1(4) . . ?
C174 C187 C188 112.1(4) . . ?
C190 C187 C188 108.3(4) . . ?
C189 C187 C188 107.2(4) . . ?
C193 C191 C176 109.8(4) . . ?
C193 C191 C194 108.3(4) . . ?
C176 C191 C194 112.2(4) . . ?
C193 C191 C192 109.6(4) . . ?
C176 C191 C192 108.6(4) . . ?
C194 C191 C192 108.3(4) . . ?
C146 O145 V3 133.8(2) . . ?
C146 O145 V4 120.7(2) . . ?
V3 O145 V4 105.00(12) . . ?
Cl31 C300 Cl32 116.9(5) . . ?
Cl42 C400 Cl41 114.4(4) . . ?
Cl22 C200 Cl21 115.9(4) . . ?
Cl24 C201 Cl23 116.7(8) . . ?
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
V1 O28 1.884(3) . ?
V1 O45 1.908(3) . ?
V1 O1 1.919(3) . ?
V1 N21 1.950(3) . ?
V1 N8 1.958(4) . ?
V1 O95 2.057(3) . ?
V1 V2 3.1195(10) . ?
V2 O78 1.894(3) . ?
V2 O95 1.904(3) . ?
V2 O51 1.916(3) . ?
V2 N71 1.962(3) . ?
V2 N58 1.964(4) . ?
V2 O45 2.049(3) . ?
O1 C2 1.326(5) . ?
C2 C7 1.402(6) . ?
C2 C3 1.413(7) . ?
C3 C4 1.392(7) . ?
C3 C29 1.534(7) . ?
C4 C5 1.424(7) . ?
C5 C6 1.369(7) . ?
C5 C33 1.540(8) . ?
C6 C7 1.408(6) . ?
C7 N8 1.373(6) . ?
N8 C9 1.426(6) . ?
C9 C10 1.387(6) . ?
C9 C14 1.410(6) . ?
C10 C11 1.371(7) . ?
C11 C12 1.387(7) . ?
C12 C13 1.384(7) . ?
C13 C14 1.399(6) . ?
C14 C15 1.485(6) . ?
C15 C16 1.400(6) . ?
C15 C20 1.415(6) . ?
C16 C17 1.378(7) . ?
C17 C18 1.381(7) . ?
C18 C19 1.376(6) . ?
C19 C20 1.400(6) . ?
C20 N21 1.432(5) . ?
N21 C22 1.406(5) . ?
C22 C23 1.402(6) . ?
C22 C27 1.414(6) . ?
C23 C24 1.382(6) . ?
C24 C25 1.405(6) . ?
C24 C37 1.541(6) . ?
C25 C26 1.388(6) . ?
C26 C27 1.400(6) . ?
C26 C41 1.524(6) . ?
C27 O28 1.331(5) . ?
C29 C31 1.526(7) . ?
C29 C30 1.529(7) . ?
C29 C32 1.545(7) . ?
C33 C36X 1.496(8) . ?
C33 C35 1.504(6) . ?
C33 C36 1.533(7) . ?
C33 C35X 1.543(8) . ?
C33 C34X 1.561(8) . ?
C33 C34 1.564(7) . ?
C37 C39 1.526(6) . ?
C37 C38 1.542(6) . ?
C37 C40 1.542(7) . ?
C41 C42 1.540(7) . ?
C41 C44 1.543(7) . ?
C41 C43 1.544(7) . ?
O45 C46 1.432(5) . ?
O51 C52 1.324(5) . ?
C52 C53 1.415(6) . ?
C52 C57 1.418(6) . ?
C53 C54 1.386(6) . ?
C53 C79 1.530(6) . ?
C54 C55 1.414(6) . ?
C55 C56 1.379(6) . ?
C55 C83 1.539(6) . ?
C56 C57 1.389(6) . ?
C57 N58 1.372(5) . ?
N58 C59 1.433(5) . ?
C59 C60 1.387(6) . ?
C59 C64 1.405(6) . ?
C60 C61 1.382(6) . ?
C61 C62 1.375(6) . ?
C62 C63 1.386(6) . ?
C63 C64 1.395(6) . ?
C64 C65 1.487(6) . ?
C65 C66 1.396(6) . ?
C65 C70 1.407(6) . ?
C66 C67 1.381(6) . ?
C67 C68 1.383(6) . ?
C68 C69 1.385(6) . ?
C69 C70 1.395(6) . ?
C70 N71 1.432(5) . ?
N71 C72 1.411(6) . ?
C72 C73 1.391(6) . ?
C72 C77 1.420(6) . ?
C73 C74 1.388(6) . ?
C74 C75 1.407(6) . ?
C74 C87 1.537(7) . ?
C75 C76 1.395(7) . ?
C76 C77 1.390(6) . ?
C76 C91 1.538(6) . ?
C77 O78 1.334(5) . ?
C79 C82 1.531(7) . ?
C79 C80 1.541(6) . ?
C79 C81 1.548(7) . ?
C83 C85 1.506(7) . ?
C83 C84 1.529(7) . ?
C83 C86 1.536(7) . ?
C87 C90 1.507(7) . ?
C87 C89 1.519(8) . ?
C87 C88 1.537(8) . ?
C91 C92 1.519(8) . ?
C91 C93 1.530(8) . ?
C91 C94 1.542(7) . ?
O95 C96 1.437(5) . ?
V3 O101 1.908(3) . ?
V3 O145 1.909(3) . ?
V3 O128 1.937(3) . ?
V3 N108 1.938(3) . ?
V3 N121 1.958(3) . ?
V3 O195 2.067(3) . ?
V4 O195 1.903(3) . ?
V4 O151 1.907(3) . ?
V4 O178 1.926(3) . ?
V4 N158 1.937(3) . ?
V4 N171 1.973(3) . ?
V4 O145 2.045(3) . ?
O101 C102 1.340(5) . ?
C102 C103 1.402(6) . ?
C102 C107 1.414(6) . ?
C103 C104 1.389(6) . ?
C103 C129 1.543(6) . ?
C104 C105 1.399(6) . ?
C105 C106 1.388(6) . ?
C105 C133 1.542(6) . ?
C106 C107 1.402(6) . ?
C107 N108 1.411(5) . ?
N108 C109 1.426(5) . ?
C109 C110 1.406(6) . ?
C109 C114 1.407(6) . ?
C110 C111 1.376(6) . ?
C111 C112 1.379(6) . ?
C112 C113 1.383(6) . ?
C113 C114 1.396(6) . ?
C114 C115 1.496(6) . ?
C115 C116 1.398(6) . ?
C115 C120 1.401(6) . ?
C116 C117 1.376(6) . ?
C117 C118 1.378(6) . ?
C118 C119 1.387(6) . ?
C119 C120 1.381(6) . ?
C120 N121 1.423(5) . ?
N121 C122 1.364(5) . ?
C122 C123 1.396(6) . ?
C122 C127 1.413(6) . ?
C123 C124 1.376(6) . ?
C124 C125 1.422(6) . ?
C124 C137 1.527(6) . ?
C125 C126 1.379(6) . ?
C126 C127 1.420(6) . ?
C126 C141 1.525(6) . ?
C127 O128 1.314(5) . ?
C129 C130 1.534(6) . ?
C129 C132 1.541(6) . ?
C129 C131 1.545(6) . ?
C133 C134 1.522(6) . ?
C133 C136 1.533(6) . ?
C133 C135 1.539(6) . ?
C137 C138 1.533(7) . ?
C137 C140 1.533(7) . ?
C137 C139 1.533(7) . ?
C141 C142 1.528(6) . ?
C141 C144 1.535(6) . ?
C141 C143 1.539(6) . ?
O195 C196 1.437(5) . ?
O151 C152 1.330(5) . ?
C152 C153 1.398(6) . ?
C152 C157 1.410(6) . ?
C153 C154 1.389(6) . ?
C153 C179 1.545(6) . ?
C154 C155 1.407(6) . ?
C155 C156 1.382(6) . ?
C155 C183 1.542(6) . ?
C156 C157 1.390(6) . ?
C157 N158 1.407(5) . ?
N158 C159 1.428(5) . ?
C159 C160 1.398(6) . ?
C159 C164 1.406(6) . ?
C160 C161 1.376(6) . ?
C161 C162 1.383(6) . ?
C162 C163 1.386(6) . ?
C163 C164 1.403(6) . ?
C164 C165 1.480(6) . ?
C165 C166 1.395(6) . ?
C165 C170 1.397(6) . ?
C166 C167 1.386(6) . ?
C167 C168 1.390(6) . ?
C168 C169 1.384(6) . ?
C169 C170 1.380(6) . ?
C170 N171 1.432(5) . ?
N171 C172 1.373(5) . ?
C172 C173 1.394(6) . ?
C172 C177 1.419(6) . ?
C173 C174 1.366(6) . ?
C174 C175 1.417(6) . ?
C174 C187 1.531(6) . ?
C175 C176 1.393(6) . ?
C176 C177 1.413(6) . ?
C176 C191 1.531(6) . ?
C177 O178 1.320(5) . ?
C179 C181 1.522(7) . ?
C179 C180 1.536(6) . ?
C179 C182 1.539(7) . ?
C183 C184 1.498(7) . ?
C183 C185 1.515(7) . ?
C183 C186 1.569(7) . ?
C187 C190 1.532(7) . ?
C187 C189 1.544(7) . ?
C187 C188 1.554(6) . ?
C191 C193 1.526(7) . ?
C191 C194 1.533(7) . ?
C191 C192 1.548(7) . ?
O145 C146 1.433(5) . ?
C300 Cl31 1.697(7) . ?
C300 Cl32 1.743(7) . ?
C400 Cl42 1.714(5) . ?
C400 Cl41 1.719(5) . ?
C200 Cl22 1.734(6) . ?
C200 Cl21 1.751(6) . ?
C201 Cl24 1.729(8) . ?
C201 Cl23 1.737(8) . ?
