# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2005

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Alexander Steiner'
_publ_contact_author_address     
;
Department of Chemistry
University of Liverpool
Crown Street
Liverpool
L69 7ZD
UNITED KINGDOM
;

_publ_contact_author_email       A.STEINER@LIV.AC.UK

_publ_section_title              
;
Connecting cyclophosphazenes via ring N-centres with
covalent linkers
;
loop_
_publ_author_name
'Alexander Steiner'
'Mark A. Benson'

data_2a
_database_code_depnum_ccdc_archive 'CCDC 280844'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H134 Br2 N18 O2 P6'
_chemical_formula_weight         1413.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   12.8506(8)
_cell_length_b                   16.7507(10)
_cell_length_c                   19.3666(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.3600(10)
_cell_angle_gamma                90.00
_cell_volume                     3956.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1520
_exptl_absorpt_coefficient_mu    1.192
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16243
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_av_sigmaI/netI    0.0805
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.09
_diffrn_reflns_theta_max         22.49
_reflns_number_total             5127
_reflns_number_gt                3459
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
Restraints - 607 SAME restraints applied to atom positions of all 6
iso-butylamino groups, 245 SIMU restraints applied to all non-H atoms.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1065P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5127
_refine_ls_number_parameters     353
_refine_ls_number_restraints     852
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_ref         0.1742
_refine_ls_wR_factor_gt          0.1641
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.48282(6) 0.77252(4) 0.55646(3) 0.0456(3) Uani 1 1 d . . .
P1 P 0.49510(14) 0.83394(9) 0.33585(8) 0.0351(4) Uani 1 1 d U . .
P2 P 0.51811(15) 1.01083(9) 0.31783(8) 0.0375(5) Uani 1 1 d U F .
P3 P 0.48418(14) 0.90105(10) 0.20191(8) 0.0356(5) Uani 1 1 d U . .
N1 N 0.5382(4) 0.9261(3) 0.3675(2) 0.0341(12) Uani 1 1 d U . .
N2 N 0.4993(4) 0.9887(3) 0.2357(2) 0.0376(13) Uani 1 1 d U . .
N3 N 0.4460(4) 0.8387(3) 0.2501(2) 0.0397(13) Uani 1 1 d U . .
C1 C 0.5760(5) 0.9348(4) 0.4491(3) 0.0402(16) Uani 1 1 d U . .
H1A H 0.5980 0.8816 0.4712 0.048 Uiso 1 1 calc R . .
H1B H 0.6417 0.9695 0.4637 0.048 Uiso 1 1 calc R . .
C2 C 0.4928(5) 0.9685(3) 0.4784(3) 0.0354(15) Uani 1 1 d U . .
H2 H 0.4232 0.9431 0.4653 0.043 Uiso 1 1 calc R . .
N4 N 0.5985(4) 0.7759(3) 0.3737(3) 0.0412(13) Uani 1 1 d DU B .
H4 H 0.5874 0.7344 0.3983 0.049 Uiso 1 1 calc R . .
C41 C 0.7072(5) 0.7882(4) 0.3695(3) 0.0536(19) Uani 1 1 d DU . .
H41A H 0.7255 0.8458 0.3752 0.064 Uiso 1 1 calc R A 1
H41B H 0.7097 0.7712 0.3211 0.064 Uiso 1 1 calc R A 1
C42 C 0.7908(8) 0.7417(8) 0.4279(5) 0.063(3) Uiso 0.741(15) 1 d PDU B 1
H42 H 0.7685 0.6842 0.4240 0.076 Uiso 0.741(15) 1 calc PR B 1
C43 C 0.9001(10) 0.7484(10) 0.4163(8) 0.105(5) Uiso 0.741(15) 1 d PDU B 1
H43A H 0.8951 0.7273 0.3681 0.158 Uiso 0.741(15) 1 calc PR B 1
H43B H 0.9545 0.7177 0.4538 0.158 Uiso 0.741(15) 1 calc PR B 1
H43C H 0.9223 0.8046 0.4193 0.158 Uiso 0.741(15) 1 calc PR B 1
C44 C 0.7972(9) 0.7717(7) 0.5031(5) 0.075(4) Uiso 0.741(15) 1 d PDU B 1
H44A H 0.7258 0.7649 0.5106 0.113 Uiso 0.741(15) 1 calc PR B 1
H44B H 0.8170 0.8284 0.5072 0.113 Uiso 0.741(15) 1 calc PR B 1
H44C H 0.8529 0.7413 0.5400 0.113 Uiso 0.741(15) 1 calc PR B 1
C42' C 0.8016(12) 0.7797(16) 0.4384(10) 0.047(8) Uiso 0.259(15) 1 d PDU B 2
H42' H 0.7924 0.8232 0.4715 0.056 Uiso 0.259(15) 1 calc PR B 2
C43' C 0.9111(15) 0.7933(19) 0.4288(15) 0.056(9) Uiso 0.259(15) 1 d PDU B 2
H43D H 0.9069 0.8392 0.3967 0.083 Uiso 0.259(15) 1 calc PR B 2
H43E H 0.9325 0.7457 0.4070 0.083 Uiso 0.259(15) 1 calc PR B 2
H43F H 0.9656 0.8038 0.4762 0.083 Uiso 0.259(15) 1 calc PR B 2
C44' C 0.798(3) 0.7035(19) 0.4770(19) 0.113(15) Uiso 0.259(15) 1 d PDU B 2
H44D H 0.7260 0.6975 0.4836 0.170 Uiso 0.259(15) 1 calc PR B 2
H44E H 0.8550 0.7041 0.5246 0.170 Uiso 0.259(15) 1 calc PR B 2
H44F H 0.8112 0.6588 0.4482 0.170 Uiso 0.259(15) 1 calc PR B 2
N5 N 0.4033(4) 0.7990(3) 0.3691(3) 0.0439(14) Uani 1 1 d DU D .
H5 H 0.4265 0.7691 0.4084 0.053 Uiso 1 1 calc R . .
C51 C 0.2863(6) 0.8127(4) 0.3395(4) 0.062(2) Uani 1 1 d DU . .
H51A H 0.2683 0.8317 0.2887 0.075 Uiso 1 1 calc R C 1
H51B H 0.2646 0.8548 0.3682 0.075 Uiso 1 1 calc R C 1
C52 C 0.2240(8) 0.7384(6) 0.3413(7) 0.072(4) Uiso 0.714(13) 1 d PDU D 1
H52 H 0.2470 0.7178 0.3924 0.087 Uiso 0.714(13) 1 calc PR D 1
C53 C 0.2426(10) 0.6744(7) 0.2925(6) 0.083(4) Uiso 0.714(13) 1 d PDU D 1
H53A H 0.1999 0.6270 0.2960 0.125 Uiso 0.714(13) 1 calc PR D 1
H53B H 0.3207 0.6607 0.3075 0.125 Uiso 0.714(13) 1 calc PR D 1
H53C H 0.2194 0.6936 0.2422 0.125 Uiso 0.714(13) 1 calc PR D 1
C54 C 0.1042(10) 0.7596(9) 0.3194(9) 0.111(6) Uiso 0.714(13) 1 d PDU D 1
H54A H 0.0929 0.8017 0.3514 0.167 Uiso 0.714(13) 1 calc PR D 1
H54B H 0.0617 0.7123 0.3235 0.167 Uiso 0.714(13) 1 calc PR D 1
H54C H 0.0800 0.7786 0.2690 0.167 Uiso 0.714(13) 1 calc PR D 1
C52' C 0.2180(18) 0.7432(13) 0.3005(15) 0.096(11) Uiso 0.286(13) 1 d PDU D 2
H52' H 0.2547 0.7202 0.2666 0.115 Uiso 0.286(13) 1 calc PR D 2
C53' C 0.1014(19) 0.7621(19) 0.2570(18) 0.104(13) Uiso 0.286(13) 1 d PDU D 2
H53D H 0.1000 0.8083 0.2257 0.156 Uiso 0.286(13) 1 calc PR D 2
H53E H 0.0595 0.7743 0.2902 0.156 Uiso 0.286(13) 1 calc PR D 2
H53F H 0.0686 0.7160 0.2269 0.156 Uiso 0.286(13) 1 calc PR D 2
C54' C 0.219(3) 0.6807(19) 0.357(2) 0.158(19) Uiso 0.286(13) 1 d PDU D 2
H54D H 0.2951 0.6652 0.3825 0.236 Uiso 0.286(13) 1 calc PR D 2
H54E H 0.1778 0.6338 0.3328 0.236 Uiso 0.286(13) 1 calc PR D 2
H54F H 0.1855 0.7024 0.3917 0.236 Uiso 0.286(13) 1 calc PR D 2
N6 N 0.6229(5) 1.0653(3) 0.3558(3) 0.0525(16) Uani 1 1 d DU F .
H6 H 0.6130 1.1099 0.3770 0.063 Uiso 1 1 calc R . .
C61 C 0.7323(6) 1.0451(6) 0.3572(4) 0.088(3) Uani 1 1 d DU . .
H61A H 0.7397 1.0656 0.3110 0.105 Uiso 1 1 calc R E 1
H61B H 0.7340 0.9862 0.3540 0.105 Uiso 1 1 calc R E 1
C62 C 0.8324(11) 1.068(2) 0.4134(8) 0.095(8) Uiso 0.50(4) 1 d PDU F 1
H62 H 0.8334 1.1236 0.3958 0.114 Uiso 0.50(4) 1 calc PR F 1
C63 C 0.9403(13) 1.046(2) 0.4069(12) 0.106(8) Uiso 0.50(4) 1 d PDU F 1
H63A H 0.9986 1.0663 0.4490 0.159 Uiso 0.50(4) 1 calc PR F 1
H63B H 0.9479 1.0687 0.3623 0.159 Uiso 0.50(4) 1 calc PR F 1
H63C H 0.9461 0.9874 0.4052 0.159 Uiso 0.50(4) 1 calc PR F 1
C64 C 0.8224(7) 1.0904(5) 0.4852(4) 0.085(3) Uiso 1 1 d DU . .
H64A H 0.8946 1.1055 0.5182 0.127 Uiso 1 1 calc R F 1
H64B H 0.7939 1.0451 0.5057 0.127 Uiso 1 1 calc R F 1
H64C H 0.7720 1.1357 0.4790 0.127 Uiso 1 1 calc R F 1
C62' C 0.8132(11) 1.1033(12) 0.4064(6) 0.059(6) Uiso 0.50(4) 1 d PDU F 2
H62' H 0.7902 1.1594 0.3918 0.071 Uiso 0.50(4) 1 calc PR F 2
C63' C 0.9240(12) 1.0871(16) 0.3976(9) 0.071(7) Uiso 0.50(4) 1 d PDU F 2
H63D H 0.9200 1.0959 0.3468 0.106 Uiso 0.50(4) 1 calc PR F 2
H63E H 0.9454 1.0318 0.4113 0.106 Uiso 0.50(4) 1 calc PR F 2
H63F H 0.9784 1.1234 0.4291 0.106 Uiso 0.50(4) 1 calc PR F 2
N7 N 0.4181(5) 1.0623(3) 0.3276(3) 0.0570(16) Uani 1 1 d DU . .
H7 H 0.4309 1.1105 0.3463 0.068 Uiso 1 1 calc R G 1
C71 C 0.3053(8) 1.0305(7) 0.3059(7) 0.053(4) Uiso 0.567(10) 1 d PDU H 1
H71A H 0.2892 1.0136 0.3504 0.064 Uiso 0.567(10) 1 calc PR H 1
H71B H 0.3026 0.9822 0.2759 0.064 Uiso 0.567(10) 1 calc PR H 1
C72 C 0.2166(10) 1.0858(8) 0.2644(8) 0.076(5) Uiso 0.567(10) 1 d PDU H 1
H72 H 0.2322 1.1022 0.2190 0.091 Uiso 0.567(10) 1 calc PR H 1
C73 C 0.2105(12) 1.1587(9) 0.3061(8) 0.094(6) Uiso 0.567(10) 1 d PDU H 1
H73A H 0.1529 1.1939 0.2762 0.141 Uiso 0.567(10) 1 calc PR H 1
H73B H 0.2811 1.1866 0.3195 0.141 Uiso 0.567(10) 1 calc PR H 1
H73C H 0.1935 1.1439 0.3503 0.141 Uiso 0.567(10) 1 calc PR H 1
C74 C 0.1082(11) 1.0407(10) 0.2426(9) 0.091(6) Uiso 0.567(10) 1 d PDU H 1
H74A H 0.1143 0.9928 0.2150 0.137 Uiso 0.567(10) 1 calc PR H 1
H74B H 0.0499 1.0751 0.2124 0.137 Uiso 0.567(10) 1 calc PR H 1
H74C H 0.0906 1.0250 0.2864 0.137 Uiso 0.567(10) 1 calc PR H 1
C71' C 0.3291(10) 1.0949(9) 0.2730(7) 0.055(5) Uiso 0.433(10) 1 d PDU H 2
H71C H 0.3375 1.0859 0.2245 0.067 Uiso 0.433(10) 1 calc PR H 2
H71D H 0.3239 1.1530 0.2805 0.067 Uiso 0.433(10) 1 calc PR H 2
C72' C 0.2278(12) 1.0526(14) 0.2787(9) 0.086(7) Uiso 0.433(10) 1 d PDU H 2
H72' H 0.2374 0.9936 0.2753 0.103 Uiso 0.433(10) 1 calc PR H 2
C73' C 0.2131(18) 1.0723(16) 0.3509(10) 0.120(9) Uiso 0.433(10) 1 d PDU H 2
H73D H 0.1472 1.0456 0.3547 0.180 Uiso 0.433(10) 1 calc PR H 2
H73E H 0.2051 1.1302 0.3547 0.180 Uiso 0.433(10) 1 calc PR H 2
H73F H 0.2773 1.0540 0.3903 0.180 Uiso 0.433(10) 1 calc PR H 2
C74' C 0.1290(14) 1.0791(14) 0.2176(10) 0.088(7) Uiso 0.433(10) 1 d PDU H 2
H74D H 0.1383 1.0643 0.1709 0.132 Uiso 0.433(10) 1 calc PR H 2
H74E H 0.1210 1.1371 0.2196 0.132 Uiso 0.433(10) 1 calc PR H 2
H74F H 0.0633 1.0530 0.2223 0.132 Uiso 0.433(10) 1 calc PR H 2
N8 N 0.5978(4) 0.8703(3) 0.1901(3) 0.0420(13) Uani 1 1 d DU . .
H8 H 0.6248 0.8236 0.2076 0.050 Uiso 1 1 calc R . .
C81 C 0.6547(6) 0.9178(4) 0.1517(4) 0.057(2) Uani 1 1 d DU . .
H81A H 0.6588 0.9734 0.1698 0.068 Uiso 1 1 calc R . .
H81B H 0.6110 0.9185 0.0995 0.068 Uiso 1 1 calc R . .
C82 C 0.7687(7) 0.8902(5) 0.1586(5) 0.083(3) Uani 1 1 d DU . .
H82 H 0.7663 0.8320 0.1464 0.100 Uiso 1 1 calc R . .
C83 C 0.8421(8) 0.9018(7) 0.2322(6) 0.124(4) Uani 1 1 d DU . .
H83A H 0.9154 0.8823 0.2356 0.185 Uiso 1 1 calc R . .
H83B H 0.8144 0.8721 0.2664 0.185 Uiso 1 1 calc R . .
H83C H 0.8459 0.9587 0.2444 0.185 Uiso 1 1 calc R . .
C84 C 0.8132(9) 0.9365(7) 0.1056(7) 0.148(5) Uani 1 1 d DU . .
H84A H 0.7637 0.9295 0.0559 0.222 Uiso 1 1 calc R . .
H84B H 0.8862 0.9163 0.1089 0.222 Uiso 1 1 calc R . .
H84C H 0.8183 0.9933 0.1183 0.222 Uiso 1 1 calc R . .
N9 N 0.3950(4) 0.9077(3) 0.1206(3) 0.0451(14) Uani 1 1 d DU J .
H9 H 0.4151 0.8938 0.0828 0.054 Uiso 1 1 calc R . .
C91 C 0.2844(6) 0.9355(5) 0.1084(4) 0.078(3) Uani 1 1 d DU . .
H91A H 0.2883 0.9939 0.1165 0.094 Uiso 1 1 calc R I 1
H91B H 0.2584 0.9118 0.1468 0.094 Uiso 1 1 calc R I 1
C92 C 0.1992(13) 0.9210(12) 0.0385(10) 0.140(9) Uiso 0.469(15) 1 d PDU J 1
H92 H 0.2174 0.9489 -0.0019 0.168 Uiso 0.469(15) 1 calc PR J 1
C93 C 0.0906(14) 0.9495(13) 0.0437(12) 0.115(9) Uiso 0.469(15) 1 d PDU J 1
H93A H 0.0333 0.9405 -0.0030 0.172 Uiso 0.469(15) 1 calc PR J 1
H93B H 0.0952 1.0066 0.0552 0.172 Uiso 0.469(15) 1 calc PR J 1
H93C H 0.0727 0.9198 0.0820 0.172 Uiso 0.469(15) 1 calc PR J 1
C94 C 0.1882(12) 0.8324(10) 0.0247(8) 0.211(7) Uiso 1 1 d DU . .
H94A H 0.1311 0.8224 -0.0217 0.316 Uiso 1 1 calc R J 1
H94B H 0.1682 0.8064 0.0641 0.316 Uiso 1 1 calc R J 1
H94C H 0.2582 0.8109 0.0229 0.316 Uiso 1 1 calc R J 1
C92' C 0.2025(12) 0.8684(10) 0.0973(9) 0.099(7) Uiso 0.531(15) 1 d PDU J 2
H92' H 0.2396 0.8264 0.1334 0.119 Uiso 0.531(15) 1 calc PR J 2
C93' C 0.1009(18) 0.8869(19) 0.1126(16) 0.222(16) Uiso 0.531(15) 1 d PDU J 2
H93D H 0.1182 0.9071 0.1624 0.333 Uiso 0.531(15) 1 calc PR J 2
H93E H 0.0563 0.8385 0.1072 0.333 Uiso 0.531(15) 1 calc PR J 2
H93F H 0.0601 0.9276 0.0783 0.333 Uiso 0.531(15) 1 calc PR J 2
O1 O 0.5501(5) 0.6101(3) 0.3746(2) 0.0695(16) Uani 1 1 d U . .
H1 H 0.5323 0.5729 0.3440 0.104 Uiso 1 1 calc R . .
C11 C 0.5172(7) 0.5905(4) 0.4360(4) 0.067(2) Uani 1 1 d U . .
H11A H 0.5569 0.5429 0.4598 0.101 Uiso 1 1 calc R . .
H11B H 0.4382 0.5798 0.4203 0.101 Uiso 1 1 calc R . .
H11C H 0.5338 0.6352 0.4704 0.101 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.0778(6) 0.0313(4) 0.0314(4) 0.0074(3) 0.0227(3) -0.0030(3)
P1 0.0522(11) 0.0290(9) 0.0292(9) -0.0001(7) 0.0200(8) -0.0012(8)
P2 0.0597(12) 0.0272(9) 0.0294(9) 0.0003(7) 0.0197(8) 0.0022(8)
P3 0.0510(11) 0.0339(10) 0.0251(9) -0.0010(7) 0.0164(8) 0.0011(8)
N1 0.052(3) 0.033(3) 0.023(3) 0.001(2) 0.018(2) 0.002(2)
N2 0.056(3) 0.030(3) 0.033(3) 0.003(2) 0.022(3) 0.000(2)
N3 0.060(3) 0.030(3) 0.033(3) -0.004(2) 0.021(3) -0.006(3)
C1 0.062(4) 0.034(4) 0.028(3) 0.000(3) 0.018(3) -0.001(3)
C2 0.050(4) 0.031(4) 0.028(3) 0.001(2) 0.016(3) -0.005(3)
N4 0.059(4) 0.032(3) 0.038(3) 0.009(2) 0.022(3) 0.005(3)
C41 0.060(5) 0.055(5) 0.050(4) 0.005(3) 0.023(4) 0.015(4)
N5 0.055(4) 0.043(3) 0.040(3) 0.007(2) 0.023(3) -0.003(3)
C51 0.077(6) 0.060(5) 0.057(5) -0.006(4) 0.032(4) -0.006(4)
N6 0.076(4) 0.043(4) 0.041(3) -0.004(3) 0.021(3) -0.020(3)
C61 0.085(7) 0.119(8) 0.069(6) -0.028(5) 0.039(5) -0.056(6)
N7 0.085(4) 0.042(4) 0.044(3) -0.001(3) 0.019(3) 0.024(3)
N8 0.054(3) 0.037(3) 0.040(3) 0.005(2) 0.022(3) 0.004(3)
C81 0.077(6) 0.053(5) 0.053(4) 0.004(4) 0.038(4) 0.001(4)
C82 0.084(7) 0.079(6) 0.114(8) 0.010(5) 0.070(6) 0.004(5)
C83 0.094(8) 0.160(12) 0.127(10) 0.041(9) 0.050(8) 0.031(8)
C84 0.145(10) 0.136(11) 0.224(14) 0.043(10) 0.145(10) 0.020(8)
N9 0.058(4) 0.048(4) 0.034(3) -0.002(2) 0.020(3) 0.004(3)
C91 0.083(6) 0.068(6) 0.075(6) -0.024(4) 0.013(5) 0.009(5)
O1 0.139(5) 0.030(3) 0.047(3) -0.004(2) 0.039(3) -0.011(3)
C11 0.125(7) 0.038(4) 0.045(4) -0.003(3) 0.037(5) -0.001(4)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 N3 1.581(5) . ?
P1 N5 1.620(5) . ?
P1 N4 1.623(5) . ?
P1 N1 1.689(5) . ?
P2 N2 1.577(5) . ?
P2 N6 1.601(5) . ?
P2 N7 1.607(6) . ?
P2 N1 1.688(5) . ?
P3 N3 1.579(5) . ?
P3 N2 1.594(5) . ?
P3 N8 1.631(5) . ?
P3 N9 1.634(5) . ?
N1 C1 1.507(7) . ?
C1 C2 1.473(8) . ?
C2 C2 1.322(11) 3_676 ?
N4 C41 1.440(7) . ?
C41 C42' 1.501(14) . ?
C41 C42 1.509(10) . ?
C42 C43 1.495(11) . ?
C42 C44 1.518(11) . ?
C42' C44' 1.487(15) . ?
C42' C43' 1.494(14) . ?
N5 C51 1.449(8) . ?
C51 C52 1.486(10) . ?
C51 C52' 1.510(15) . ?
C52 C53 1.498(11) . ?
C52 C54 1.505(12) . ?
C52' C53' 1.503(15) . ?
C52' C54' 1.508(15) . ?
N6 C61 1.439(8) . ?
C61 C62 1.449(12) . ?
C61 C62' 1.522(12) . ?
C62 C63 1.477(13) . ?
C62 C64 1.487(12) . ?
C64 C62' 1.509(12) . ?
C62' C63' 1.510(13) . ?
N7 C71' 1.400(11) . ?
N7 C71 1.475(10) . ?
C71 C72 1.492(13) . ?
C72 C73 1.481(12) . ?
C72 C74 1.523(12) . ?
C71' C72' 1.516(14) . ?
C72' C74' 1.505(14) . ?
C72' C73' 1.506(14) . ?
N8 C81 1.436(7) . ?
C81 C82 1.501(9) . ?
C82 C83 1.454(10) . ?
C82 C84 1.534(9) . ?
N9 C91 1.442(8) . ?
C91 C92 1.468(14) . ?
C91 C92' 1.509(12) . ?
C92 C94 1.506(14) . ?
C92 C93 1.507(14) . ?
C94 C92' 1.486(13) . ?
C92' C93' 1.460(14) . ?
O1 C11 1.422(7) . ?

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
N3 P1 N5 109.6(3) . . ?
N3 P1 N4 120.2(3) . . ?
N5 P1 N4 101.5(3) . . ?
N3 P1 N1 108.2(2) . . ?
N5 P1 N1 112.5(2) . . ?
N4 P1 N1 104.8(3) . . ?
N2 P2 N6 115.9(3) . . ?
N2 P2 N7 111.8(3) . . ?
N6 P2 N7 103.2(3) . . ?
N2 P2 N1 108.9(2) . . ?
N6 P2 N1 105.2(3) . . ?
N7 P2 N1 111.6(3) . . ?
N3 P3 N2 112.8(2) . . ?
N3 P3 N8 109.4(3) . . ?
N2 P3 N8 110.5(3) . . ?
N3 P3 N9 111.2(3) . . ?
N2 P3 N9 106.9(3) . . ?
N8 P3 N9 105.9(3) . . ?
C1 N1 P2 117.2(4) . . ?
C1 N1 P1 115.4(4) . . ?
P2 N1 P1 126.0(3) . . ?
P2 N2 P3 126.2(3) . . ?
P3 N3 P1 124.0(3) . . ?
C2 C1 N1 114.1(5) . . ?
C2 C2 C1 125.1(8) 3_676 . ?
C41 N4 P1 124.0(4) . . ?
N4 C41 C42' 117.6(9) . . ?
N4 C41 C42 111.0(6) . . ?
C42' C41 C42 25.8(10) . . ?
C43 C42 C41 109.2(9) . . ?
C43 C42 C44 110.5(10) . . ?
C41 C42 C44 111.0(8) . . ?
C44' C42' C43' 111.8(18) . . ?
C44' C42' C41 112.6(18) . . ?
C43' C42' C41 113.7(15) . . ?
C51 N5 P1 125.5(4) . . ?
N5 C51 C52 110.9(7) . . ?
N5 C51 C52' 116.3(11) . . ?
C52 C51 C52' 29.9(11) . . ?
C51 C52 C53 113.0(9) . . ?
C51 C52 C54 107.9(9) . . ?
C53 C52 C54 110.1(10) . . ?
C53' C52' C54' 109.4(19) . . ?
C53' C52' C51 116.0(18) . . ?
C54' C52' C51 107.6(19) . . ?
C61 N6 P2 123.3(5) . . ?
N6 C61 C62 125.7(9) . . ?
N6 C61 C62' 109.4(9) . . ?
C62 C61 C62' 24.9(11) . . ?
C61 C62 C63 120.4(13) . . ?
C61 C62 C64 116.8(10) . . ?
C63 C62 C64 120.2(12) . . ?
C62 C64 C62' 24.8(11) . . ?
C64 C62' C63' 108.2(11) . . ?
C64 C62' C61 111.3(10) . . ?
C63' C62' C61 107.3(11) . . ?
C71' N7 C71 55.2(7) . . ?
C71' N7 P2 127.8(7) . . ?
C71 N7 P2 121.5(6) . . ?
N7 C71 C72 116.5(9) . . ?
C73 C72 C71 112.4(11) . . ?
C73 C72 C74 111.1(12) . . ?
C71 C72 C74 108.6(12) . . ?
N7 C71' C72' 106.2(11) . . ?
C74' C72' C73' 110.1(16) . . ?
C74' C72' C71' 109.7(15) . . ?
C73' C72' C71' 109.1(14) . . ?
C81 N8 P3 121.5(4) . . ?
N8 C81 C82 115.1(6) . . ?
C83 C82 C81 111.0(7) . . ?
C83 C82 C84 108.9(9) . . ?
C81 C82 C84 110.1(7) . . ?
C91 N9 P3 122.4(5) . . ?
N9 C91 C92 120.5(9) . . ?
N9 C91 C92' 112.9(9) . . ?
C92 C91 C92' 57.4(11) . . ?
C91 C92 C94 109.1(13) . . ?
C91 C92 C93 108.9(14) . . ?
C94 C92 C93 106.6(15) . . ?
C92' C94 C92 57.1(11) . . ?
C93' C92' C94 115.2(15) . . ?
C93' C92' C91 116.2(15) . . ?
C94 C92' C91 108.0(11) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        22.49
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.377
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.085

#===END

data_2b
_database_code_depnum_ccdc_archive 'CCDC 280845'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H104 Br2 Cl10 N14 P6'
_chemical_formula_weight         1649.65

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'
P P 0.1023 0.0942 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.580(3)
_cell_length_b                   26.870(5)
_cell_length_c                   28.283(6)
_cell_angle_alpha                90.25(3)
_cell_angle_beta                 92.69(3)
_cell_angle_gamma                94.36(3)
_cell_volume                     11792(4)
_cell_formula_units_Z            6
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prims
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5136
_exptl_absorpt_coefficient_mu    1.537
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            51280
_diffrn_reflns_av_R_equivalents  0.1249
_diffrn_reflns_av_sigmaI/netI    0.3117
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         20.82
_reflns_number_total             23661
_reflns_number_gt                5437
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
Restraints - 9182 SAME restraints applied to atom positions of all 24
cyclohexylamino groups and the 6 chloroform molecules, 1412 SIMU and 1338
ISOR restraints applied to all non-H atoms

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         23661
_refine_ls_number_parameters     2201
_refine_ls_number_restraints     11932
_refine_ls_R_factor_all          0.2483
_refine_ls_R_factor_gt           0.0778
_refine_ls_wR_factor_ref         0.2297
_refine_ls_wR_factor_gt          0.1751
_refine_ls_goodness_of_fit_ref   0.678
_refine_ls_restrained_S_all      0.613
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 1.03927(17) 0.19174(8) 0.81311(9) 0.0884(9) Uani 1 1 d U . .
Br2 Br 0.91281(14) 0.28921(7) 0.70007(7) 0.0521(6) Uani 1 1 d U . .
Br3 Br 0.74533(15) 0.53696(7) 0.80100(7) 0.0668(7) Uani 1 1 d U . .
Br4 Br 0.58497(18) 0.63002(7) 0.68875(7) 0.0907(9) Uani 1 1 d U . .
Br5 Br 0.41940(14) 0.87851(7) 0.80090(7) 0.0577(6) Uani 1 1 d U . .
Br6 Br 0.29975(14) 0.97721(7) 0.69397(7) 0.0662(7) Uani 1 1 d U . .
C11 C 1.2501(11) 0.0541(7) 0.7974(5) 0.034(5) Uani 1 1 d U . .
H11A H 1.2844 0.0294 0.7840 0.041 Uiso 1 1 calc R . .
H11B H 1.2865 0.0849 0.8016 0.041 Uiso 1 1 calc R . .
C12 C 1.1751(12) 0.0630(8) 0.7630(6) 0.048(5) Uani 1 1 d U . .
H12 H 1.1369 0.0355 0.7556 0.058 Uiso 1 1 calc R . .
C21 C 1.0856(12) 0.1119(6) 0.7088(6) 0.040(5) Uani 1 1 d U . .
H21A H 1.0490 0.1352 0.7226 0.047 Uiso 1 1 calc R . .
H21B H 1.0513 0.0805 0.7038 0.047 Uiso 1 1 calc R . .
C22 C 1.1587(11) 0.1039(7) 0.7433(6) 0.036(5) Uani 1 1 d U . .
H22 H 1.1960 0.1316 0.7511 0.043 Uiso 1 1 calc R . .
P11 P 1.1603(3) 0.07225(17) 0.87573(16) 0.0403(14) Uani 1 1 d U . .
P12 P 1.2617(3) -0.01856(17) 0.86137(16) 0.0389(13) Uani 1 1 d U . .
P13 P 1.1911(4) 0.0042(2) 0.94742(18) 0.0568(18) Uani 1 1 d U . .
Cl11 Cl 1.0908(5) -0.0337(2) 0.9767(3) 0.135(3) Uani 1 1 d U . .
Cl12 Cl 1.2706(6) 0.0170(4) 1.0037(2) 0.153(4) Uani 1 1 d U . .
N11 N 1.2217(8) 0.0365(5) 0.8447(4) 0.030(4) Uani 1 1 d U . .
N12 N 1.2297(10) -0.0319(5) 0.9115(5) 0.057(5) Uani 1 1 d U . .
N13 N 1.1630(10) 0.0560(5) 0.9285(5) 0.051(4) Uani 1 1 d U . .
N14 N 1.0607(8) 0.0718(4) 0.8528(4) 0.046(4) Uani 1 1 d DU . .
H14 H 1.0453 0.0976 0.8377 0.055 Uiso 1 1 calc R . .
C141 C 0.9977(8) 0.0289(5) 0.8572(5) 0.059(5) Uani 1 1 d DU . .
H141 H 1.0277 0.0021 0.8724 0.070 Uiso 1 1 calc R . .
C142 C 0.9599(11) 0.0092(6) 0.8097(5) 0.083(6) Uani 1 1 d DU . .
H14A H 1.0062 0.0045 0.7887 0.099 Uiso 1 1 calc R . .
H14B H 0.9288 -0.0230 0.8140 0.099 Uiso 1 1 calc R . .
C143 C 0.9007(12) 0.0440(8) 0.7876(5) 0.110(8) Uani 1 1 d DU . .
H14C H 0.8768 0.0300 0.7578 0.132 Uiso 1 1 calc R . .
H14D H 0.9330 0.0753 0.7810 0.132 Uiso 1 1 calc R . .
C144 C 0.8278(10) 0.0541(9) 0.8191(6) 0.107(8) Uani 1 1 d DU . .
H14E H 0.7918 0.0780 0.8041 0.128 Uiso 1 1 calc R . .
H14F H 0.7924 0.0234 0.8239 0.128 Uiso 1 1 calc R . .
C145 C 0.8648(13) 0.0746(8) 0.8661(6) 0.118(8) Uani 1 1 d DU . .
H14G H 0.8938 0.1073 0.8614 0.141 Uiso 1 1 calc R . .
H14H H 0.8182 0.0786 0.8871 0.141 Uiso 1 1 calc R . .
C146 C 0.9266(10) 0.0417(8) 0.8888(5) 0.096(7) Uani 1 1 d DU . .
H14I H 0.8953 0.0111 0.8982 0.115 Uiso 1 1 calc R . .
H14J H 0.9524 0.0580 0.9173 0.115 Uiso 1 1 calc R . .
N15 N 1.1987(8) 0.1279(4) 0.8676(4) 0.048(4) Uani 1 1 d DU . .
H15 H 1.1653 0.1479 0.8537 0.058 Uiso 1 1 calc R . .
C151 C 1.2859(9) 0.1478(5) 0.8817(4) 0.054(5) Uani 1 1 d DU . .
H151 H 1.3243 0.1206 0.8825 0.065 Uiso 1 1 calc R . .
C152 C 1.2870(12) 0.1717(7) 0.9304(5) 0.104(8) Uani 1 1 d DU . .
H15A H 1.2465 0.1974 0.9303 0.125 Uiso 1 1 calc R . .
H15B H 1.2694 0.1467 0.9534 0.125 Uiso 1 1 calc R . .
C153 C 1.3762(14) 0.1944(8) 0.9443(6) 0.137(9) Uani 1 1 d DU . .
H15C H 1.4150 0.1680 0.9478 0.165 Uiso 1 1 calc R . .
H15D H 1.3748 0.2110 0.9748 0.165 Uiso 1 1 calc R . .
C154 C 1.4113(13) 0.2317(7) 0.9087(6) 0.104(7) Uani 1 1 d DU . .
H15E H 1.3769 0.2604 0.9077 0.125 Uiso 1 1 calc R . .
H15F H 1.4701 0.2433 0.9182 0.125 Uiso 1 1 calc R . .
C155 C 1.4091(11) 0.2076(7) 0.8602(6) 0.091(7) Uani 1 1 d DU . .
H15G H 1.4286 0.2320 0.8371 0.110 Uiso 1 1 calc R . .
H15H H 1.4475 0.1808 0.8605 0.110 Uiso 1 1 calc R . .
C156 C 1.3183(10) 0.1872(6) 0.8467(5) 0.073(6) Uani 1 1 d DU . .
H15I H 1.3167 0.1725 0.8153 0.088 Uiso 1 1 calc R . .
H15J H 1.2805 0.2143 0.8460 0.088 Uiso 1 1 calc R . .
N16 N 1.2307(8) -0.0630(4) 0.8246(4) 0.058(4) Uani 1 1 d DU . .
H16 H 1.2690 -0.0737 0.8069 0.069 Uiso 1 1 calc R . .
C161 C 1.1435(9) -0.0866(5) 0.8187(4) 0.052(5) Uani 1 1 d DU . .
H161 H 1.1035 -0.0633 0.8301 0.062 Uiso 1 1 calc R . .
C162 C 1.1208(11) -0.0972(6) 0.7670(5) 0.076(6) Uani 1 1 d DU . .
H16A H 1.1225 -0.0660 0.7499 0.091 Uiso 1 1 calc R . .
H16B H 1.1637 -0.1173 0.7543 0.091 Uiso 1 1 calc R . .
C163 C 1.0332(12) -0.1242(7) 0.7588(6) 0.100(8) Uani 1 1 d DU . .
H16C H 1.0243 -0.1326 0.7255 0.119 Uiso 1 1 calc R . .
H16D H 0.9897 -0.1021 0.7669 0.119 Uiso 1 1 calc R . .
C164 C 1.0219(15) -0.1712(6) 0.7875(6) 0.106(8) Uani 1 1 d DU . .
H16E H 1.0587 -0.1958 0.7760 0.127 Uiso 1 1 calc R . .
H16F H 0.9626 -0.1851 0.7838 0.127 Uiso 1 1 calc R . .
C165 C 1.0448(12) -0.1602(7) 0.8391(6) 0.097(8) Uani 1 1 d DU . .
H16G H 1.0026 -0.1394 0.8515 0.116 Uiso 1 1 calc R . .
H16H H 1.0419 -0.1912 0.8565 0.116 Uiso 1 1 calc R . .
C166 C 1.1333(11) -0.1341(6) 0.8471(6) 0.080(7) Uani 1 1 d DU . .
H16I H 1.1762 -0.1563 0.8382 0.096 Uiso 1 1 calc R . .
H16J H 1.1434 -0.1261 0.8805 0.096 Uiso 1 1 calc R . .
N17 N 1.3676(8) -0.0123(4) 0.8569(5) 0.049(4) Uani 1 1 d DU . .
H17 H 1.3909 -0.0309 0.8371 0.058 Uiso 1 1 calc R . .
C171 C 1.4231(9) 0.0242(5) 0.8859(5) 0.065(6) Uani 1 1 d DU . .
H171 H 1.3864 0.0460 0.9024 0.078 Uiso 1 1 calc R . .
C172 C 1.4755(9) -0.0037(6) 0.9224(5) 0.064(6) Uani 1 1 d DU . .
H17A H 1.5025 0.0201 0.9455 0.076 Uiso 1 1 calc R . .
H17B H 1.4369 -0.0268 0.9389 0.076 Uiso 1 1 calc R . .
C173 C 1.5442(11) -0.0321(6) 0.9014(7) 0.090(7) Uani 1 1 d DU . .
H17C H 1.5174 -0.0591 0.8816 0.108 Uiso 1 1 calc R . .
H17D H 1.5782 -0.0467 0.9266 0.108 Uiso 1 1 calc R . .
C174 C 1.6023(10) 0.0015(7) 0.8723(7) 0.100(8) Uani 1 1 d DU . .
H17E H 1.6439 -0.0180 0.8576 0.120 Uiso 1 1 calc R . .
H17F H 1.6337 0.0264 0.8926 0.120 Uiso 1 1 calc R . .
C175 C 1.5498(11) 0.0273(7) 0.8340(6) 0.094(7) Uani 1 1 d DU . .
H17G H 1.5881 0.0499 0.8167 0.113 Uiso 1 1 calc R . .
H17H H 1.5232 0.0024 0.8119 0.113 Uiso 1 1 calc R . .
C176 C 1.4811(10) 0.0559(5) 0.8544(6) 0.079(6) Uani 1 1 d DU . .
H17I H 1.4462 0.0691 0.8287 0.095 Uiso 1 1 calc R . .
H17J H 1.5081 0.0840 0.8727 0.095 Uiso 1 1 calc R . .
P21 P 1.1773(3) 0.09479(16) 0.63261(15) 0.0376(13) Uani 1 1 d U . .
P22 P 1.0738(3) 0.18532(18) 0.64576(17) 0.0412(14) Uani 1 1 d U . .
P23 P 1.1488(3) 0.16394(19) 0.56053(16) 0.0443(15) Uani 1 1 d U . .
Cl21 Cl 1.0696(4) 0.1502(3) 0.50314(19) 0.095(2) Uani 1 1 d U . .
Cl22 Cl 1.2466(4) 0.2031(2) 0.5312(2) 0.094(2) Uani 1 1 d U . .
N21 N 1.1132(9) 0.1316(5) 0.6615(4) 0.034(4) Uani 1 1 d U . .
N22 N 1.1779(9) 0.1149(5) 0.5799(4) 0.043(4) Uani 1 1 d U . .
N23 N 1.1081(10) 0.1984(5) 0.5955(5) 0.050(4) Uani 1 1 d U . .
N24 N 1.1405(8) 0.0373(5) 0.6392(4) 0.049(4) Uani 1 1 d DU . .
H24 H 1.1747 0.0166 0.6513 0.059 Uiso 1 1 calc R . .
C241 C 1.0525(9) 0.0191(5) 0.6258(4) 0.049(5) Uani 1 1 d DU . .
H241 H 1.0166 0.0472 0.6288 0.059 Uiso 1 1 calc R . .
C242 C 1.0189(10) -0.0210(6) 0.6588(5) 0.071(6) Uani 1 1 d DU . .
H24A H 1.0550 -0.0489 0.6577 0.085 Uiso 1 1 calc R . .
H24B H 1.0229 -0.0079 0.6909 0.085 Uiso 1 1 calc R . .
C243 C 0.9273(11) -0.0396(7) 0.6466(6) 0.085(7) Uani 1 1 d DU . .
H24C H 0.8899 -0.0135 0.6536 0.102 Uiso 1 1 calc R . .
H24D H 0.9118 -0.0679 0.6664 0.102 Uiso 1 1 calc R . .
C244 C 0.9125(14) -0.0548(7) 0.5956(6) 0.107(8) Uani 1 1 d DU . .
H24E H 0.8511 -0.0616 0.5886 0.129 Uiso 1 1 calc R . .
H24F H 0.9403 -0.0852 0.5901 0.129 Uiso 1 1 calc R . .
C245 C 0.9472(13) -0.0147(8) 0.5629(6) 0.136(9) Uani 1 1 d DU . .
H24G H 0.9137 0.0142 0.5651 0.163 Uiso 1 1 calc R . .
H24H H 0.9412 -0.0270 0.5305 0.163 Uiso 1 1 calc R . .
C246 C 1.0412(12) 0.0008(7) 0.5751(5) 0.096(7) Uani 1 1 d DU . .
H24I H 1.0756 -0.0273 0.5708 0.116 Uiso 1 1 calc R . .
H24J H 1.0612 0.0272 0.5540 0.116 Uiso 1 1 calc R . .
N25 N 1.2764(7) 0.0977(4) 0.6565(4) 0.042(4) Uani 1 1 d DU . .
H25 H 1.2924 0.0728 0.6728 0.050 Uiso 1 1 calc R . .
C251 C 1.3385(8) 0.1411(5) 0.6509(4) 0.055(5) Uani 1 1 d DU . .
H251 H 1.3072 0.1682 0.6371 0.066 Uiso 1 1 calc R . .
C252 C 1.3790(10) 0.1589(6) 0.6985(5) 0.070(6) Uani 1 1 d DU . .
H25A H 1.4114 0.1907 0.6945 0.084 Uiso 1 1 calc R . .
H25B H 1.3339 0.1638 0.7201 0.084 Uiso 1 1 calc R . .
C253 C 1.4375(11) 0.1223(7) 0.7191(5) 0.087(7) Uani 1 1 d DU . .
H25C H 1.4044 0.0912 0.7254 0.104 Uiso 1 1 calc R . .
H25D H 1.4636 0.1352 0.7490 0.104 Uiso 1 1 calc R . .
C254 C 1.5079(10) 0.1124(9) 0.6857(6) 0.101(7) Uani 1 1 d DU . .
H25E H 1.5449 0.1427 0.6820 0.121 Uiso 1 1 calc R . .
H25F H 1.5429 0.0871 0.6990 0.121 Uiso 1 1 calc R . .
C255 C 1.4699(11) 0.0952(7) 0.6381(6) 0.089(7) Uani 1 1 d DU . .
H25G H 1.5160 0.0922 0.6166 0.107 Uiso 1 1 calc R . .
H25H H 1.4400 0.0624 0.6412 0.107 Uiso 1 1 calc R . .
C256 C 1.4091(9) 0.1297(7) 0.6178(5) 0.072(6) Uani 1 1 d DU . .
H25I H 1.3826 0.1153 0.5887 0.087 Uiso 1 1 calc R . .
H25J H 1.4410 0.1607 0.6099 0.087 Uiso 1 1 calc R . .
N26 N 0.9678(8) 0.1795(4) 0.6491(4) 0.042(4) Uani 1 1 d DU . .
H26 H 0.9441 0.1986 0.6683 0.050 Uiso 1 1 calc R . .
C261 C 0.9122(8) 0.1427(5) 0.6203(5) 0.055(5) Uani 1 1 d DU . .
H261 H 0.9498 0.1201 0.6055 0.066 Uiso 1 1 calc R . .
C262 C 0.8618(10) 0.1674(6) 0.5812(5) 0.074(6) Uani 1 1 d DU . .
H26A H 0.9010 0.1897 0.5642 0.089 Uiso 1 1 calc R . .
H26B H 0.8369 0.1419 0.5592 0.089 Uiso 1 1 calc R . .
C263 C 0.7914(10) 0.1962(6) 0.5989(7) 0.082(6) Uani 1 1 d DU . .
H26C H 0.7583 0.2086 0.5721 0.098 Uiso 1 1 calc R . .
H26D H 0.8165 0.2247 0.6172 0.098 Uiso 1 1 calc R . .
C264 C 0.7323(10) 0.1643(6) 0.6293(7) 0.085(7) Uani 1 1 d DU . .
H26E H 0.7016 0.1381 0.6100 0.102 Uiso 1 1 calc R . .
H26F H 0.6901 0.1847 0.6423 0.102 Uiso 1 1 calc R . .
C265 C 0.7836(11) 0.1410(7) 0.6695(6) 0.082(7) Uani 1 1 d DU . .
H26G H 0.8103 0.1672 0.6902 0.098 Uiso 1 1 calc R . .
H26H H 0.7448 0.1198 0.6879 0.098 Uiso 1 1 calc R . .
C266 C 0.8511(9) 0.1110(5) 0.6511(6) 0.074(6) Uani 1 1 d DU . .
H26I H 0.8241 0.0832 0.6325 0.089 Uiso 1 1 calc R . .
H26J H 0.8839 0.0976 0.6775 0.089 Uiso 1 1 calc R . .
N27 N 1.1038(8) 0.2273(4) 0.6835(4) 0.050(4) Uani 1 1 d DU . .
H27 H 1.0661 0.2358 0.7026 0.060 Uiso 1 1 calc R . .
C271 C 1.1898(8) 0.2531(5) 0.6887(4) 0.042(5) Uani 1 1 d DU . .
H271 H 1.2310 0.2303 0.6778 0.051 Uiso 1 1 calc R . .
C272 C 1.2136(11) 0.2658(6) 0.7399(5) 0.078(6) Uani 1 1 d DU . .
H27A H 1.2129 0.2353 0.7582 0.093 Uiso 1 1 calc R . .
H27B H 1.1710 0.2864 0.7522 0.093 Uiso 1 1 calc R . .
C273 C 1.3018(11) 0.2933(6) 0.7458(6) 0.084(7) Uani 1 1 d DU . .
H27C H 1.3129 0.3024 0.7789 0.100 Uiso 1 1 calc R . .
H27D H 1.3447 0.2711 0.7372 0.100 Uiso 1 1 calc R . .
C274 C 1.3117(13) 0.3399(6) 0.7163(5) 0.080(7) Uani 1 1 d DU . .
H27E H 1.3711 0.3538 0.7187 0.096 Uiso 1 1 calc R . .
H27F H 1.2755 0.3647 0.7278 0.096 Uiso 1 1 calc R . .
C275 C 1.2860(12) 0.3266(7) 0.6654(6) 0.100(8) Uani 1 1 d DU . .
H27G H 1.2869 0.3570 0.6470 0.120 Uiso 1 1 calc R . .
H27H H 1.3282 0.3059 0.6530 0.120 Uiso 1 1 calc R . .
C276 C 1.1980(10) 0.2995(6) 0.6591(6) 0.076(6) Uani 1 1 d DU . .
H27I H 1.1548 0.3216 0.6678 0.091 Uiso 1 1 calc R . .
H27J H 1.1870 0.2904 0.6260 0.091 Uiso 1 1 calc R . .
C31 C 0.9127(10) 0.3881(7) 0.7956(6) 0.042(5) Uani 1 1 d U . .
H31A H 0.9467 0.4199 0.7971 0.050 Uiso 1 1 calc R . .
H31B H 0.9482 0.3635 0.7831 0.050 Uiso 1 1 calc R . .
C32 C 0.8337(10) 0.3926(6) 0.7617(6) 0.036(4) Uani 1 1 d U . .
H32 H 0.7957 0.3644 0.7569 0.044 Uiso 1 1 calc R . .
C41 C 0.7432(10) 0.4384(6) 0.7067(5) 0.029(4) Uani 1 1 d U . .
H41A H 0.7084 0.4634 0.7192 0.035 Uiso 1 1 calc R . .
H41B H 0.7080 0.4070 0.7047 0.035 Uiso 1 1 calc R . .
C42 C 0.8165(11) 0.4329(7) 0.7392(6) 0.038(5) Uani 1 1 d U . .
H42 H 0.8548 0.4609 0.7445 0.045 Uiso 1 1 calc R . .
P31 P 0.8349(3) 0.41539(17) 0.87570(16) 0.0369(13) Uani 1 1 d U . .
P32 P 0.9056(3) 0.31402(16) 0.85991(16) 0.0345(13) Uani 1 1 d U . .
P33 P 0.8549(4) 0.34537(19) 0.94763(17) 0.0483(15) Uani 1 1 d U . .
Cl31 Cl 0.9480(5) 0.3543(3) 0.9984(2) 0.118(3) Uani 1 1 d U . .
Cl32 Cl 0.7586(5) 0.3178(2) 0.9856(2) 0.123(3) Uani 1 1 d U . .
N31 N 0.8887(9) 0.3729(5) 0.8465(4) 0.035(4) Uani 1 1 d U . .
N32 N 0.8774(10) 0.3048(5) 0.9111(5) 0.050(4) Uani 1 1 d U . .
N33 N 0.8356(10) 0.3981(5) 0.9287(5) 0.052(4) Uani 1 1 d U . .
N34 N 0.8851(8) 0.4670(5) 0.8669(4) 0.047(4) Uani 1 1 d DU . .
H34 H 0.8552 0.4892 0.8538 0.057 Uiso 1 1 calc R . .
C341 C 0.9757(9) 0.4825(6) 0.8779(4) 0.058(5) Uani 1 1 d DU . .
H341 H 1.0080 0.4526 0.8778 0.069 Uiso 1 1 calc R . .
C342 C 1.0117(11) 0.5177(7) 0.8399(5) 0.092(7) Uani 1 1 d DU . .
H34A H 1.0074 0.5004 0.8096 0.111 Uiso 1 1 calc R . .
H34B H 0.9768 0.5461 0.8371 0.111 Uiso 1 1 calc R . .
C343 C 1.1035(12) 0.5361(9) 0.8507(6) 0.113(8) Uani 1 1 d DU . .
H34C H 1.1214 0.5607 0.8275 0.136 Uiso 1 1 calc R . .
H34D H 1.1398 0.5085 0.8486 0.136 Uiso 1 1 calc R . .
C344 C 1.1155(15) 0.5592(8) 0.8997(6) 0.120(9) Uani 1 1 d DU . .
H34E H 1.1762 0.5684 0.9067 0.144 Uiso 1 1 calc R . .
H34F H 1.0848 0.5892 0.9008 0.144 Uiso 1 1 calc R . .
C345 C 1.0821(13) 0.5230(9) 0.9362(6) 0.126(9) Uani 1 1 d DU . .
H34G H 1.1159 0.4941 0.9367 0.151 Uiso 1 1 calc R . .
H34H H 1.0888 0.5387 0.9672 0.151 Uiso 1 1 calc R . .
C346 C 0.9895(12) 0.5064(8) 0.9260(5) 0.092(7) Uani 1 1 d DU . .
H34I H 0.9552 0.5350 0.9276 0.110 Uiso 1 1 calc R . .
H34J H 0.9704 0.4828 0.9498 0.110 Uiso 1 1 calc R . .
N35 N 0.7393(7) 0.4239(4) 0.8549(4) 0.043(4) Uani 1 1 d DU . .
H35 H 0.7307 0.4521 0.8421 0.052 Uiso 1 1 calc R . .
C351 C 0.6654(8) 0.3864(6) 0.8563(5) 0.057(5) Uani 1 1 d DU . .
H351 H 0.6880 0.3536 0.8609 0.069 Uiso 1 1 calc R . .
C352 C 0.6138(11) 0.3852(9) 0.8094(5) 0.113(8) Uani 1 1 d DU . .
H35A H 0.5970 0.4186 0.8026 0.135 Uiso 1 1 calc R . .
H35B H 0.6504 0.3758 0.7846 0.135 Uiso 1 1 calc R . .
C353 C 0.5349(10) 0.3500(8) 0.8085(6) 0.113(8) Uani 1 1 d DU . .
H35C H 0.5520 0.3161 0.8103 0.136 Uiso 1 1 calc R . .
H35D H 0.5028 0.3534 0.7786 0.136 Uiso 1 1 calc R . .
C354 C 0.4776(10) 0.3589(9) 0.8481(7) 0.108(8) Uani 1 1 d DU . .
H35E H 0.4313 0.3327 0.8483 0.130 Uiso 1 1 calc R . .
H35F H 0.4523 0.3905 0.8436 0.130 Uiso 1 1 calc R . .
C355 C 0.5287(12) 0.3596(10) 0.8946(6) 0.138(9) Uani 1 1 d DU . .
H35G H 0.4919 0.3686 0.9195 0.166 Uiso 1 1 calc R . .
H35H H 0.5457 0.3262 0.9010 0.166 Uiso 1 1 calc R . .
C356 C 0.6075(10) 0.3949(8) 0.8961(6) 0.100(8) Uani 1 1 d DU . .
H35I H 0.6394 0.3913 0.9261 0.120 Uiso 1 1 calc R . .
H35J H 0.5903 0.4289 0.8946 0.120 Uiso 1 1 calc R . .
N36 N 1.0059(7) 0.3068(4) 0.8498(4) 0.040(4) Uani 1 1 d DU . .
H36 H 1.0178 0.2850 0.8292 0.048 Uiso 1 1 calc R . .
C361 C 1.0767(7) 0.3367(5) 0.8751(4) 0.038(4) Uani 1 1 d DU . .
H361 H 1.0528 0.3643 0.8915 0.046 Uiso 1 1 calc R . .
C362 C 1.1410(9) 0.3578(7) 0.8408(5) 0.070(6) Uani 1 1 d DU . .
H36A H 1.1599 0.3307 0.8220 0.084 Uiso 1 1 calc R . .
H36B H 1.1127 0.3802 0.8193 0.084 Uiso 1 1 calc R . .
C363 C 1.2184(11) 0.3857(7) 0.8645(7) 0.096(7) Uani 1 1 d DU . .
H36C H 1.2601 0.3942 0.8409 0.115 Uiso 1 1 calc R . .
H36D H 1.2011 0.4167 0.8774 0.115 Uiso 1 1 calc R . .
C364 C 1.2606(10) 0.3573(8) 0.9033(6) 0.094(7) Uani 1 1 d DU . .
H36E H 1.3016 0.3798 0.9213 0.113 Uiso 1 1 calc R . .
H36F H 1.2924 0.3316 0.8894 0.113 Uiso 1 1 calc R . .
C365 C 1.1971(11) 0.3333(8) 0.9362(6) 0.106(8) Uani 1 1 d DU . .
H36G H 1.2265 0.3107 0.9568 0.127 Uiso 1 1 calc R . .
H36H H 1.1763 0.3591 0.9559 0.127 Uiso 1 1 calc R . .
C366 C 1.1213(10) 0.3051(7) 0.9113(6) 0.088(7) Uani 1 1 d DU . .
H36I H 1.0805 0.2935 0.9345 0.105 Uiso 1 1 calc R . .
H36J H 1.1406 0.2760 0.8957 0.105 Uiso 1 1 calc R . .
N37 N 0.8551(8) 0.2743(4) 0.8237(5) 0.048(4) Uani 1 1 d DU . .
H37 H 0.8815 0.2676 0.7987 0.057 Uiso 1 1 calc R . .
C371 C 0.7704(8) 0.2483(5) 0.8278(5) 0.043(5) Uani 1 1 d DU . .
H371 H 0.7383 0.2683 0.8489 0.051 Uiso 1 1 calc R . .
C372 C 0.7755(11) 0.1979(6) 0.8497(7) 0.097(8) Uani 1 1 d DU . .
H37A H 0.8014 0.2019 0.8815 0.116 Uiso 1 1 calc R . .
H37B H 0.8123 0.1785 0.8314 0.116 Uiso 1 1 calc R . .
C373 C 0.6881(12) 0.1700(8) 0.8519(7) 0.112(8) Uani 1 1 d DU . .
H37C H 0.6534 0.1875 0.8731 0.134 Uiso 1 1 calc R . .
H37D H 0.6951 0.1371 0.8648 0.134 Uiso 1 1 calc R . .
C374 C 0.6414(12) 0.1646(6) 0.8039(7) 0.083(7) Uani 1 1 d DU . .
H37E H 0.6726 0.1442 0.7833 0.100 Uiso 1 1 calc R . .
H37F H 0.5841 0.1485 0.8070 0.100 Uiso 1 1 calc R . .
C375 C 0.6352(11) 0.2157(7) 0.7831(8) 0.103(8) Uani 1 1 d DU . .
H37G H 0.6091 0.2123 0.7513 0.124 Uiso 1 1 calc R . .
H37H H 0.5978 0.2342 0.8019 0.124 Uiso 1 1 calc R . .
C376 C 0.7212(11) 0.2447(7) 0.7811(6) 0.087(7) Uani 1 1 d DU . .
H37I H 0.7553 0.2288 0.7584 0.104 Uiso 1 1 calc R . .
H37J H 0.7124 0.2781 0.7699 0.104 Uiso 1 1 calc R . .
P41 P 0.8208(3) 0.41290(16) 0.62728(16) 0.0312(12) Uani 1 1 d U . .
P42 P 0.7516(3) 0.51375(16) 0.64599(15) 0.0327(13) Uani 1 1 d U . .
P43 P 0.8108(3) 0.48756(18) 0.55820(16) 0.0393(14) Uani 1 1 d U . .
Cl41 Cl 0.9164(4) 0.5163(2) 0.5279(2) 0.088(2) Uani 1 1 d U . .
Cl42 Cl 0.7259(4) 0.4837(2) 0.50255(19) 0.085(2) Uani 1 1 d U . .
N41 N 0.7676(8) 0.4530(4) 0.6587(4) 0.028(3) Uani 1 1 d U . .
N42 N 0.7844(9) 0.5262(5) 0.5948(4) 0.044(4) Uani 1 1 d U . .
N43 N 0.8229(9) 0.4316(5) 0.5749(4) 0.039(4) Uani 1 1 d U . .
N44 N 0.9152(7) 0.4043(5) 0.6492(5) 0.044(4) Uani 1 1 d DU . .
H44 H 0.9216 0.3764 0.6632 0.053 Uiso 1 1 calc R . .
C441 C 0.9918(8) 0.4393(5) 0.6476(4) 0.039(5) Uani 1 1 d DU . .
H441 H 0.9713 0.4724 0.6418 0.047 Uiso 1 1 calc R . .
C442 C 1.0497(9) 0.4292(6) 0.6089(5) 0.066(6) Uani 1 1 d DU . .
H44A H 1.0184 0.4312 0.5786 0.080 Uiso 1 1 calc R . .
H44B H 1.0683 0.3957 0.6121 0.080 Uiso 1 1 calc R . .
C443 C 1.1266(12) 0.4658(8) 0.6102(6) 0.108(8) Uani 1 1 d DU . .
H44C H 1.1077 0.4987 0.6036 0.129 Uiso 1 1 calc R . .
H44D H 1.1637 0.4574 0.5852 0.129 Uiso 1 1 calc R . .
C444 C 1.1789(10) 0.4679(9) 0.6569(6) 0.099(8) Uani 1 1 d DU . .
H44E H 1.2053 0.4366 0.6618 0.119 Uiso 1 1 calc R . .
H44F H 1.2244 0.4945 0.6562 0.119 Uiso 1 1 calc R . .
C445 C 1.1209(12) 0.4769(9) 0.6966(6) 0.111(8) Uani 1 1 d DU . .
H44G H 1.1525 0.4729 0.7266 0.133 Uiso 1 1 calc R . .
H44H H 1.1047 0.5110 0.6951 0.133 Uiso 1 1 calc R . .
C446 C 1.0405(9) 0.4420(8) 0.6950(5) 0.079(6) Uani 1 1 d DU . .
H44I H 1.0026 0.4527 0.7187 0.095 Uiso 1 1 calc R . .
H44J H 1.0561 0.4088 0.7034 0.095 Uiso 1 1 calc R . .
N45 N 0.7723(7) 0.3577(4) 0.6334(4) 0.033(4) Uani 1 1 d DU . .
H45 H 0.8026 0.3342 0.6435 0.039 Uiso 1 1 calc R . .
C451 C 0.6797(8) 0.3456(5) 0.6227(4) 0.041(5) Uani 1 1 d DU . .
H451 H 0.6500 0.3760 0.6267 0.049 Uiso 1 1 calc R . .
C452 C 0.6455(9) 0.3073(5) 0.6584(5) 0.051(5) Uani 1 1 d DU . .
H45A H 0.6784 0.2781 0.6574 0.061 Uiso 1 1 calc R . .
H45B H 0.6531 0.3215 0.6900 0.061 Uiso 1 1 calc R . .
C453 C 0.5518(10) 0.2920(7) 0.6479(6) 0.084(7) Uani 1 1 d DU . .
H45C H 0.5183 0.3203 0.6533 0.101 Uiso 1 1 calc R . .
H45D H 0.5335 0.2658 0.6695 0.101 Uiso 1 1 calc R . .
C454 C 0.5333(12) 0.2734(7) 0.5974(6) 0.096(8) Uani 1 1 d DU . .
H45E H 0.5609 0.2427 0.5929 0.115 Uiso 1 1 calc R . .
H45F H 0.4717 0.2663 0.5918 0.115 Uiso 1 1 calc R . .
C455 C 0.5661(11) 0.3118(7) 0.5629(6) 0.090(7) Uani 1 1 d DU . .
H45G H 0.5336 0.3411 0.5650 0.108 Uiso 1 1 calc R . .
H45H H 0.5574 0.2984 0.5310 0.108 Uiso 1 1 calc R . .
C456 C 0.6607(9) 0.3268(6) 0.5727(4) 0.054(5) Uani 1 1 d DU . .
H45I H 0.6936 0.2982 0.5674 0.065 Uiso 1 1 calc R . .
H45J H 0.6789 0.3527 0.5508 0.065 Uiso 1 1 calc R . .
N46 N 0.8021(7) 0.5511(4) 0.6837(4) 0.033(3) Uani 1 1 d DU . .
H46 H 0.7798 0.5524 0.7109 0.039 Uiso 1 1 calc R . .
C461 C 0.8812(8) 0.5834(5) 0.6784(5) 0.051(5) Uani 1 1 d DU . .
H461 H 0.9085 0.5702 0.6509 0.061 Uiso 1 1 calc R . .
C462 C 0.9450(10) 0.5795(6) 0.7196(6) 0.074(6) Uani 1 1 d DU . .
H46A H 0.9181 0.5881 0.7485 0.088 Uiso 1 1 calc R . .
H46B H 0.9600 0.5452 0.7223 0.088 Uiso 1 1 calc R . .
C463 C 1.0255(11) 0.6128(7) 0.7150(8) 0.107(8) Uani 1 1 d DU . .
H46C H 1.0581 0.6000 0.6898 0.128 Uiso 1 1 calc R . .
H46D H 1.0605 0.6118 0.7442 0.128 Uiso 1 1 calc R . .
C464 C 1.0091(14) 0.6659(6) 0.7045(9) 0.134(10) Uani 1 1 d DU . .
H46E H 1.0632 0.6849 0.6992 0.160 Uiso 1 1 calc R . .
H46F H 0.9835 0.6805 0.7314 0.160 Uiso 1 1 calc R . .
C465 C 0.9490(14) 0.6684(7) 0.6609(9) 0.160(10) Uani 1 1 d DU . .
H46G H 0.9358 0.7027 0.6557 0.192 Uiso 1 1 calc R . .
H46H H 0.9772 0.6571 0.6335 0.192 Uiso 1 1 calc R . .
C466 C 0.8663(11) 0.6363(5) 0.6669(9) 0.121(9) Uani 1 1 d DU . .
H46I H 0.8350 0.6502 0.6920 0.145 Uiso 1 1 calc R . .
H46J H 0.8307 0.6370 0.6378 0.145 Uiso 1 1 calc R . .
N47 N 0.6513(7) 0.5181(4) 0.6540(4) 0.035(4) Uani 1 1 d DU . .
H47 H 0.6386 0.5410 0.6733 0.041 Uiso 1 1 calc R . .
C471 C 0.5793(8) 0.4872(6) 0.6318(5) 0.052(5) Uani 1 1 d DU . .
H471 H 0.6012 0.4560 0.6213 0.063 Uiso 1 1 calc R . .
C472 C 0.5408(10) 0.5122(7) 0.5888(6) 0.091(7) Uani 1 1 d DU . .
H47A H 0.5194 0.5436 0.5981 0.110 Uiso 1 1 calc R . .
H47B H 0.5849 0.5193 0.5661 0.110 Uiso 1 1 calc R . .
C473 C 0.4681(12) 0.4786(10) 0.5663(6) 0.149(9) Uani 1 1 d DU . .
H47C H 0.4899 0.4475 0.5564 0.179 Uiso 1 1 calc R . .
H47D H 0.4445 0.4945 0.5383 0.179 Uiso 1 1 calc R . .
C474 C 0.3975(11) 0.4678(11) 0.6008(7) 0.140(9) Uani 1 1 d DU . .
H47E H 0.3740 0.4987 0.6097 0.168 Uiso 1 1 calc R . .
H47F H 0.3514 0.4461 0.5858 0.168 Uiso 1 1 calc R . .
C475 C 0.4341(12) 0.4430(9) 0.6441(7) 0.131(9) Uani 1 1 d DU . .
H47G H 0.4523 0.4105 0.6355 0.157 Uiso 1 1 calc R . .
H47H H 0.3898 0.4379 0.6670 0.157 Uiso 1 1 calc R . .
C476 C 0.5100(10) 0.4745(7) 0.6663(5) 0.082(7) Uani 1 1 d DU . .
H47I H 0.4900 0.5052 0.6784 0.099 Uiso 1 1 calc R . .
H47J H 0.5344 0.4567 0.6928 0.099 Uiso 1 1 calc R . .
C51 C 0.5858(11) 0.7287(6) 0.7854(5) 0.038(5) Uani 1 1 d U . .
H51A H 0.6185 0.7609 0.7873 0.045 Uiso 1 1 calc R . .
H51B H 0.6220 0.7051 0.7717 0.045 Uiso 1 1 calc R . .
C52 C 0.5112(11) 0.7327(7) 0.7546(5) 0.035(5) Uani 1 1 d U . .
H52 H 0.4718 0.7052 0.7493 0.041 Uiso 1 1 calc R . .
C61 C 0.4242(12) 0.7819(7) 0.7002(6) 0.045(5) Uani 1 1 d U . .
H61A H 0.3878 0.8057 0.7134 0.054 Uiso 1 1 calc R . .
H61B H 0.3909 0.7499 0.6977 0.054 Uiso 1 1 calc R . .
C62 C 0.4981(12) 0.7770(7) 0.7330(6) 0.041(5) Uani 1 1 d U . .
H62 H 0.5370 0.8045 0.7393 0.049 Uiso 1 1 calc R . .
P51 P 0.5098(3) 0.75083(16) 0.86740(15) 0.0355(13) Uani 1 1 d U . .
P52 P 0.5816(3) 0.65004(16) 0.84669(15) 0.0328(13) Uani 1 1 d U . .
P53 P 0.5217(3) 0.67509(18) 0.93469(16) 0.0403(14) Uani 1 1 d U . .
Cl51 Cl 0.6066(4) 0.6775(2) 0.98968(18) 0.091(2) Uani 1 1 d U . .
Cl52 Cl 0.4176(4) 0.6446(2) 0.9655(2) 0.094(2) Uani 1 1 d U . .
N51 N 0.5650(8) 0.7119(4) 0.8354(4) 0.033(4) Uani 1 1 d U . .
N52 N 0.5481(9) 0.6363(5) 0.8968(4) 0.043(4) Uani 1 1 d U . .
N53 N 0.5074(9) 0.7302(4) 0.9192(4) 0.041(4) Uani 1 1 d U . .
N54 N 0.5619(7) 0.8046(4) 0.8620(4) 0.037(4) Uani 1 1 d DU . .
H54 H 0.5318 0.8281 0.8515 0.044 Uiso 1 1 calc R . .
C541 C 0.6534(8) 0.8189(5) 0.8723(4) 0.043(5) Uani 1 1 d DU . .
H541 H 0.6846 0.7890 0.8678 0.051 Uiso 1 1 calc R . .
C542 C 0.6725(10) 0.8362(7) 0.9228(5) 0.078(7) Uani 1 1 d DU . .
H54A H 0.6542 0.8096 0.9440 0.093 Uiso 1 1 calc R . .
H54B H 0.6396 0.8646 0.9290 0.093 Uiso 1 1 calc R . .
C543 C 0.7675(11) 0.8510(8) 0.9328(6) 0.107(8) Uani 1 1 d DU . .
H54C H 0.7760 0.8644 0.9647 0.128 Uiso 1 1 calc R . .
H54D H 0.7996 0.8215 0.9310 0.128 Uiso 1 1 calc R . .
C544 C 0.8026(12) 0.8894(7) 0.8983(6) 0.092(7) Uani 1 1 d DU . .
H54E H 0.7767 0.9207 0.9030 0.110 Uiso 1 1 calc R . .
H54F H 0.8644 0.8954 0.9038 0.110 Uiso 1 1 calc R . .
C545 C 0.7828(9) 0.8712(7) 0.8483(5) 0.080(7) Uani 1 1 d DU . .
H54G H 0.8144 0.8421 0.8428 0.096 Uiso 1 1 calc R . .
H54H H 0.8024 0.8970 0.8266 0.096 Uiso 1 1 calc R . .
C546 C 0.6878(9) 0.8577(6) 0.8382(5) 0.073(6) Uani 1 1 d DU . .
H54I H 0.6566 0.8874 0.8408 0.088 Uiso 1 1 calc R . .
H54J H 0.6786 0.8449 0.8061 0.088 Uiso 1 1 calc R . .
N55 N 0.4152(6) 0.7606(4) 0.8462(4) 0.036(4) Uani 1 1 d DU . .
H55 H 0.4080 0.7889 0.8332 0.043 Uiso 1 1 calc R . .
C551 C 0.3405(7) 0.7242(5) 0.8476(4) 0.045(5) Uani 1 1 d DU . .
H551 H 0.3614 0.6919 0.8566 0.054 Uiso 1 1 calc R . .
C552 C 0.2952(9) 0.7182(8) 0.7992(5) 0.091(7) Uani 1 1 d DU . .
H55A H 0.2816 0.7508 0.7878 0.109 Uiso 1 1 calc R . .
H55B H 0.3343 0.7049 0.7775 0.109 Uiso 1 1 calc R . .
C553 C 0.2143(10) 0.6847(8) 0.7983(6) 0.109(8) Uani 1 1 d DU . .
H55C H 0.2291 0.6507 0.8034 0.131 Uiso 1 1 calc R . .
H55D H 0.1857 0.6861 0.7672 0.131 Uiso 1 1 calc R . .
C554 C 0.1525(9) 0.6980(8) 0.8349(6) 0.087(7) Uani 1 1 d DU . .
H55E H 0.1045 0.6728 0.8351 0.104 Uiso 1 1 calc R . .
H55F H 0.1300 0.7298 0.8273 0.104 Uiso 1 1 calc R . .
C555 C 0.1995(10) 0.7011(8) 0.8833(6) 0.097(7) Uani 1 1 d DU . .
H55G H 0.1604 0.7109 0.9068 0.117 Uiso 1 1 calc R . .
H55H H 0.2175 0.6684 0.8918 0.117 Uiso 1 1 calc R . .
C556 C 0.2771(9) 0.7380(6) 0.8838(5) 0.066(6) Uani 1 1 d DU . .
H55I H 0.3054 0.7390 0.9151 0.080 Uiso 1 1 calc R . .
H55J H 0.2587 0.7710 0.8769 0.080 Uiso 1 1 calc R . .
N56 N 0.6794(7) 0.6461(4) 0.8376(4) 0.045(4) Uani 1 1 d DU . .
H56 H 0.6912 0.6241 0.8172 0.055 Uiso 1 1 calc R . .
C561 C 0.7528(8) 0.6759(6) 0.8603(5) 0.055(5) Uani 1 1 d DU . .
H561 H 0.7324 0.7072 0.8717 0.065 Uiso 1 1 calc R . .
C562 C 0.8226(10) 0.6886(7) 0.8254(5) 0.079(6) Uani 1 1 d DU . .
H56A H 0.8391 0.6581 0.8110 0.095 Uiso 1 1 calc R . .
H56B H 0.7999 0.7092 0.8004 0.095 Uiso 1 1 calc R . .
C563 C 0.9003(11) 0.7158(8) 0.8492(7) 0.113(8) Uani 1 1 d DU . .
H56C H 0.8848 0.7474 0.8617 0.136 Uiso 1 1 calc R . .
H56D H 0.9440 0.7227 0.8263 0.136 Uiso 1 1 calc R . .
C564 C 0.9358(10) 0.6851(9) 0.8889(6) 0.114(8) Uani 1 1 d DU . .
H56E H 0.9851 0.7036 0.9046 0.137 Uiso 1 1 calc R . .
H56F H 0.9550 0.6545 0.8761 0.137 Uiso 1 1 calc R . .
C565 C 0.8676(10) 0.6725(9) 0.9247(5) 0.117(8) Uani 1 1 d DU . .
H56G H 0.8905 0.6505 0.9485 0.140 Uiso 1 1 calc R . .
H56H H 0.8543 0.7028 0.9405 0.140 Uiso 1 1 calc R . .
C566 C 0.7877(10) 0.6480(7) 0.9023(5) 0.093(7) Uani 1 1 d DU . .
H56I H 0.7441 0.6447 0.9257 0.112 Uiso 1 1 calc R . .
H56J H 0.7988 0.6147 0.8922 0.112 Uiso 1 1 calc R . .
N57 N 0.5346(8) 0.6114(4) 0.8080(5) 0.056(4) Uani 1 1 d DU . .
H57 H 0.5596 0.6081 0.7818 0.067 Uiso 1 1 calc R . .
C571 C 0.4525(9) 0.5812(5) 0.8137(6) 0.067(6) Uani 1 1 d DU . .
H571 H 0.4257 0.5941 0.8414 0.080 Uiso 1 1 calc R . .
C572 C 0.4692(11) 0.5279(6) 0.8233(9) 0.129(9) Uani 1 1 d DU . .
H57A H 0.5031 0.5262 0.8528 0.154 Uiso 1 1 calc R . .
H57B H 0.5026 0.5156 0.7982 0.154 Uiso 1 1 calc R . .
C573 C 0.3868(13) 0.4950(7) 0.8264(9) 0.151(10) Uani 1 1 d DU . .
H57C H 0.4007 0.4607 0.8313 0.181 Uiso 1 1 calc R . .
H57D H 0.3562 0.5051 0.8535 0.181 Uiso 1 1 calc R . .
C574 C 0.3291(13) 0.4977(6) 0.7822(8) 0.111(8) Uani 1 1 d DU . .
H57E H 0.3576 0.4854 0.7552 0.133 Uiso 1 1 calc R . .
H57F H 0.2759 0.4770 0.7857 0.133 Uiso 1 1 calc R . .
C575 C 0.3097(10) 0.5512(6) 0.7746(8) 0.111(8) Uani 1 1 d DU . .
H57G H 0.2744 0.5535 0.7457 0.133 Uiso 1 1 calc R . .
H57H H 0.2771 0.5621 0.8006 0.133 Uiso 1 1 calc R . .
C576 C 0.3903(10) 0.5852(6) 0.7714(7) 0.093(7) Uani 1 1 d DU . .
H57I H 0.3748 0.6194 0.7689 0.112 Uiso 1 1 calc R . .
H57J H 0.4188 0.5772 0.7429 0.112 Uiso 1 1 calc R . .
P61 P 0.4949(3) 0.75556(17) 0.61858(18) 0.0473(15) Uani 1 1 d U B .
P62 P 0.4267(3) 0.85741(16) 0.63747(17) 0.0366(13) Uani 1 1 d U . .
P63 P 0.4728(4) 0.8265(2) 0.54814(18) 0.0653(19) Uani 1 1 d U . .
Cl61 Cl 0.5641(7) 0.8535(3) 0.5079(3) 0.175(5) Uani 1 1 d U . .
Cl62 Cl 0.3749(7) 0.8184(3) 0.5002(3) 0.169(4) Uani 1 1 d U . .
N61 N 0.4467(9) 0.7987(5) 0.6511(5) 0.039(4) Uani 1 1 d U . .
N62 N 0.4539(10) 0.8674(5) 0.5841(5) 0.051(4) Uani 1 1 d U . .
N63 N 0.4961(11) 0.7755(5) 0.5654(5) 0.059(5) Uani 1 1 d U . .
N64 N 0.5864(7) 0.7465(5) 0.6390(5) 0.056(4) Uani 1 1 d DU B .
H64 H 0.5932 0.7168 0.6490 0.067 Uiso 1 1 calc R . .
C641 C 0.6618(8) 0.7811(5) 0.6435(5) 0.052(5) Uiso 1 1 d DU . .
H641 H 0.6422 0.8112 0.6580 0.062 Uiso 1 1 calc R A 1
C642 C 0.7224(13) 0.7597(10) 0.6810(9) 0.090(12) Uiso 0.555(17) 1 d PDU B 1
H64A H 0.6906 0.7509 0.7088 0.108 Uiso 0.555(17) 1 calc PR B 1
H64B H 0.7438 0.7295 0.6687 0.108 Uiso 0.555(17) 1 calc PR B 1
C643 C 0.7967(14) 0.7958(10) 0.6948(6) 0.066(10) Uiso 0.555(17) 1 d PDU B 1
H64C H 0.8353 0.7801 0.7171 0.079 Uiso 0.555(17) 1 calc PR B 1
H64D H 0.7760 0.8244 0.7104 0.079 Uiso 0.555(17) 1 calc PR B 1
C644 C 0.8452(9) 0.8128(7) 0.6523(6) 0.086(6) Uiso 1 1 d DU . .
H64E H 0.8704 0.7847 0.6381 0.103 Uiso 1 1 calc R B 1
H64F H 0.8914 0.8376 0.6618 0.103 Uiso 1 1 calc R B 1
C645 C 0.7830(14) 0.8353(9) 0.6164(9) 0.074(10) Uiso 0.555(17) 1 d PDU B 1
H64G H 0.7613 0.8647 0.6302 0.089 Uiso 0.555(17) 1 calc PR B 1
H64H H 0.8138 0.8456 0.5887 0.089 Uiso 0.555(17) 1 calc PR B 1
C646 C 0.7075(14) 0.7986(11) 0.6014(6) 0.074(10) Uiso 0.555(17) 1 d PDU B 1
H64I H 0.6683 0.8147 0.5798 0.089 Uiso 0.555(17) 1 calc PR B 1
H64J H 0.7282 0.7704 0.5851 0.089 Uiso 0.555(17) 1 calc PR B 1
C64B C 0.7054(15) 0.7929(13) 0.6909(6) 0.074(12) Uiso 0.445(17) 1 d PDU B 2
H64K H 0.6650 0.8071 0.7112 0.088 Uiso 0.445(17) 1 calc PR B 2
H64L H 0.7227 0.7623 0.7052 0.088 Uiso 0.445(17) 1 calc PR B 2
C64C C 0.7828(14) 0.8288(11) 0.6871(10) 0.064(12) Uiso 0.445(17) 1 d PDU B 2
H64M H 0.8123 0.8327 0.7181 0.076 Uiso 0.445(17) 1 calc PR B 2
H64N H 0.7641 0.8611 0.6779 0.076 Uiso 0.445(17) 1 calc PR B 2
C64E C 0.8052(17) 0.7971(16) 0.6052(8) 0.108(15) Uiso 0.445(17) 1 d PDU B 2
H64O H 0.8468 0.7807 0.5873 0.130 Uiso 0.445(17) 1 calc PR B 2
H64P H 0.7899 0.8264 0.5878 0.130 Uiso 0.445(17) 1 calc PR B 2
C64F C 0.7265(14) 0.7623(12) 0.6095(10) 0.073(13) Uiso 0.445(17) 1 d PDU B 2
H64Q H 0.7439 0.7303 0.6205 0.087 Uiso 0.445(17) 1 calc PR B 2
H64R H 0.6981 0.7572 0.5785 0.087 Uiso 0.445(17) 1 calc PR B 2
N65 N 0.4425(9) 0.6996(5) 0.6252(5) 0.064(5) Uani 1 1 d DU . .
H65 H 0.4739 0.6769 0.6360 0.077 Uiso 1 1 calc R C 1
C651 C 0.3525(13) 0.6834(12) 0.6157(9) 0.078(11) Uiso 0.474(17) 1 d PDU D 1
H651 H 0.3199 0.7130 0.6177 0.093 Uiso 0.474(17) 1 calc PR D 1
C652 C 0.336(2) 0.6625(16) 0.5662(9) 0.113(14) Uiso 0.474(17) 1 d PDU D 1
H65A H 0.3551 0.6873 0.5434 0.135 Uiso 0.474(17) 1 calc PR D 1
H65B H 0.3688 0.6335 0.5624 0.135 Uiso 0.474(17) 1 calc PR D 1
C653 C 0.242(2) 0.6478(17) 0.5569(12) 0.16(2) Uiso 0.474(17) 1 d PDU D 1
H65C H 0.2326 0.6332 0.5255 0.192 Uiso 0.474(17) 1 calc PR D 1
H65D H 0.2097 0.6773 0.5581 0.192 Uiso 0.474(17) 1 calc PR D 1
C654 C 0.209(2) 0.6107(14) 0.5932(13) 0.111(16) Uiso 0.474(17) 1 d PDU D 1
H65E H 0.1481 0.6024 0.5872 0.133 Uiso 0.474(17) 1 calc PR D 1
H65F H 0.2387 0.5803 0.5906 0.133 Uiso 0.474(17) 1 calc PR D 1
C655 C 0.2252(18) 0.6323(16) 0.6424(12) 0.117(15) Uiso 0.474(17) 1 d PDU D 1
H65G H 0.2054 0.6077 0.6653 0.141 Uiso 0.474(17) 1 calc PR D 1
H65H H 0.1922 0.6612 0.6455 0.141 Uiso 0.474(17) 1 calc PR D 1
C656 C 0.3193(19) 0.6474(14) 0.6530(9) 0.083(12) Uiso 0.474(17) 1 d PDU D 1
H65I H 0.3519 0.6180 0.6533 0.099 Uiso 0.474(17) 1 calc PR D 1
H65J H 0.3269 0.6631 0.6839 0.099 Uiso 0.474(17) 1 calc PR D 1
C65A C 0.3609(12) 0.6896(8) 0.5973(8) 0.076(10) Uiso 0.526(17) 1 d PDU D 2
H65K H 0.3557 0.7172 0.5751 0.091 Uiso 0.526(17) 1 calc PR D 2
C65B C 0.2821(14) 0.6875(9) 0.6273(11) 0.089(11) Uiso 0.526(17) 1 d PDU D 2
H65L H 0.2828 0.7177 0.6462 0.107 Uiso 0.526(17) 1 calc PR D 2
H65M H 0.2301 0.6852 0.6069 0.107 Uiso 0.526(17) 1 calc PR D 2
C65C C 0.283(3) 0.6428(11) 0.6591(10) 0.108(13) Uiso 0.526(17) 1 d PDU D 2
H65N H 0.2328 0.6418 0.6785 0.130 Uiso 0.526(17) 1 calc PR D 2
H65O H 0.3340 0.6456 0.6799 0.130 Uiso 0.526(17) 1 calc PR D 2
C65D C 0.280(2) 0.5949(10) 0.6303(13) 0.118(13) Uiso 0.526(17) 1 d PDU D 2
H65P H 0.2833 0.5667 0.6515 0.142 Uiso 0.526(17) 1 calc PR D 2
H65Q H 0.2265 0.5906 0.6116 0.142 Uiso 0.526(17) 1 calc PR D 2
C65E C 0.355(2) 0.5962(9) 0.5981(12) 0.110(14) Uiso 0.526(17) 1 d PDU D 2
H65R H 0.4079 0.5950 0.6171 0.132 Uiso 0.526(17) 1 calc PR D 2
H65S H 0.3484 0.5670 0.5777 0.132 Uiso 0.526(17) 1 calc PR D 2
C65F C 0.360(2) 0.6421(9) 0.5683(8) 0.101(13) Uiso 0.526(17) 1 d PDU D 2
H65T H 0.3111 0.6406 0.5456 0.121 Uiso 0.526(17) 1 calc PR D 2
H65U H 0.4120 0.6429 0.5506 0.121 Uiso 0.526(17) 1 calc PR D 2
N66 N 0.4795(8) 0.8967(5) 0.6744(5) 0.057(5) Uani 1 1 d DU . .
H66 H 0.4527 0.9041 0.6990 0.068 Uiso 1 1 calc R . .
C661 C 0.5658(9) 0.9212(5) 0.6713(5) 0.053(5) Uani 1 1 d DU . .
H661 H 0.5980 0.9011 0.6503 0.064 Uiso 1 1 calc R . .
C662 C 0.6113(12) 0.9227(7) 0.7195(6) 0.099(8) Uani 1 1 d DU . .
H66A H 0.6177 0.8888 0.7300 0.119 Uiso 1 1 calc R . .
H66B H 0.5761 0.9385 0.7417 0.119 Uiso 1 1 calc R . .
C663 C 0.6987(11) 0.9507(6) 0.7197(7) 0.096(7) Uani 1 1 d DU . .
H66C H 0.7220 0.9539 0.7521 0.115 Uiso 1 1 calc R . .
H66D H 0.7370 0.9315 0.7022 0.115 Uiso 1 1 calc R . .
C664 C 0.6971(12) 1.0017(6) 0.6985(6) 0.079(7) Uani 1 1 d DU . .
H66E H 0.6678 1.0231 0.7191 0.095 Uiso 1 1 calc R . .
H66F H 0.7556 1.0161 0.6959 0.095 Uiso 1 1 calc R . .
C665 C 0.6518(12) 0.9994(7) 0.6505(6) 0.097(8) Uani 1 1 d DU . .
H66G H 0.6861 0.9822 0.6288 0.117 Uiso 1 1 calc R . .
H66H H 0.6471 1.0331 0.6390 0.117 Uiso 1 1 calc R . .
C666 C 0.5629(10) 0.9729(6) 0.6506(7) 0.085(7) Uani 1 1 d DU . .
H66I H 0.5384 0.9703 0.6184 0.102 Uiso 1 1 calc R . .
H66J H 0.5261 0.9922 0.6690 0.102 Uiso 1 1 calc R . .
N67 N 0.3291(7) 0.8623(5) 0.6473(5) 0.050(4) Uani 1 1 d DU . .
H67 H 0.3186 0.8836 0.6687 0.060 Uiso 1 1 calc R . .
C671 C 0.2546(8) 0.8346(5) 0.6244(5) 0.057(5) Uani 1 1 d DU . .
H671 H 0.2750 0.8061 0.6077 0.069 Uiso 1 1 calc R . .
C672 C 0.1920(10) 0.8147(6) 0.6602(5) 0.071(6) Uani 1 1 d DU . .
H67A H 0.2202 0.7922 0.6815 0.086 Uiso 1 1 calc R . .
H67B H 0.1743 0.8422 0.6789 0.086 Uiso 1 1 calc R . .
C673 C 0.1143(11) 0.7876(7) 0.6361(7) 0.115(8) Uani 1 1 d DU . .
H67C H 0.0743 0.7759 0.6596 0.138 Uiso 1 1 calc R . .
H67D H 0.1316 0.7588 0.6192 0.138 Uiso 1 1 calc R . .
C674 C 0.0702(9) 0.8215(8) 0.6017(7) 0.097(7) Uani 1 1 d DU . .
H67E H 0.0215 0.8029 0.5856 0.116 Uiso 1 1 calc R . .
H67F H 0.0486 0.8488 0.6190 0.116 Uiso 1 1 calc R . .
C675 C 0.1314(11) 0.8421(8) 0.5658(6) 0.108(8) Uani 1 1 d DU . .
H67G H 0.1464 0.8150 0.5456 0.130 Uiso 1 1 calc R . .
H67H H 0.1029 0.8657 0.5459 0.130 Uiso 1 1 calc R . .
C676 C 0.2112(10) 0.8671(7) 0.5880(6) 0.089(7) Uani 1 1 d DU . .
H67I H 0.1975 0.8977 0.6032 0.106 Uiso 1 1 calc R . .
H67J H 0.2512 0.8760 0.5636 0.106 Uiso 1 1 calc R . .
C100 C 0.9694(11) 0.1985(7) 0.9636(8) 0.187(14) Uiso 1 1 d D . .
H100 H 0.9705 0.2216 0.9369 0.224 Uiso 1 1 calc R . .
Cl1A Cl 0.8696(9) 0.1668(6) 0.9800(6) 0.314(8) Uiso 1 1 d D . .
Cl1B Cl 1.0374(7) 0.1472(4) 0.9654(4) 0.208(4) Uiso 1 1 d D . .
Cl1C Cl 1.0058(10) 0.2207(6) 1.0239(6) 0.341(9) Uiso 1 1 d D . .
C200 C 0.9181(8) 0.3279(5) 0.5296(5) 0.074(6) Uiso 1 1 d D . .
H200 H 0.8916 0.3473 0.5536 0.088 Uiso 1 1 calc R . .
Cl2A Cl 1.0038(6) 0.2957(3) 0.5531(3) 0.165(3) Uiso 1 1 d D . .
Cl2B Cl 0.9632(7) 0.3664(4) 0.4840(4) 0.202(4) Uiso 1 1 d D . .
Cl2C Cl 0.8436(5) 0.2847(3) 0.5001(3) 0.157(3) Uiso 1 1 d D . .
C300 C 0.4278(17) 0.8519(8) 0.9905(7) 0.47(5) Uiso 1 1 d D . .
H300 H 0.4909 0.8560 0.9916 0.562 Uiso 1 1 calc R . .
Cl3A Cl 0.3662(8) 0.8594(4) 0.9357(4) 0.235(5) Uiso 1 1 d D . .
Cl3B Cl 0.3717(8) 0.7941(4) 1.0105(4) 0.217(5) Uiso 1 1 d D . .
Cl3C Cl 0.3661(17) 0.8922(7) 1.0252(8) 0.439(13) Uiso 1 1 d D . .
C400 C 0.7158(13) 0.5001(8) 0.9630(7) 0.148(11) Uiso 1 1 d D . .
H400 H 0.7298 0.4763 0.9387 0.178 Uiso 1 1 calc R . .
Cl4A Cl 0.6262(11) 0.5385(6) 0.9525(6) 0.343(9) Uiso 1 1 d D . .
Cl4B Cl 0.6884(11) 0.4783(6) 1.0200(6) 0.307(7) Uiso 1 1 d D . .
Cl4C Cl 0.7963(13) 0.5467(9) 0.9852(9) 0.481(14) Uiso 1 1 d D . .
C500 C 0.6158(16) 1.0460(10) 0.4735(7) 0.29(4) Uiso 0.50 1 d PDU E 1
H500 H 0.5860 1.0737 0.4597 0.348 Uiso 0.50 1 calc PR E 1
Cl5A Cl 0.6674(9) 1.0058(5) 0.4346(4) 0.108(4) Uiso 0.50 1 d PDU E 1
Cl5B Cl 0.6879(9) 1.0584(5) 0.5242(5) 0.117(5) Uiso 0.50 1 d PDU E 1
Cl5C Cl 0.5531(14) 0.9971(11) 0.5024(10) 0.297(14) Uiso 0.50 1 d PD . 1
C50' C 0.7382(14) 0.9954(6) 0.4706(6) 0.042(8) Uiso 0.50 1 d PDU F 2
H50' H 0.7773 0.9865 0.4463 0.050 Uiso 0.50 1 calc PR F 2
Cl5X Cl 0.7035(10) 0.9505(5) 0.5128(5) 0.140(6) Uiso 0.50 1 d PD F 2
Cl5Y Cl 0.6393(16) 1.0221(10) 0.4537(10) 0.308(14) Uiso 0.50 1 d PDU F 2
Cl5Z Cl 0.7733(10) 1.0445(5) 0.5145(5) 0.146(6) Uiso 0.50 1 d PDU F 2
C600 C 1.2764(14) 0.3793(9) 0.4824(8) 0.230(18) Uiso 1 1 d D . .
H600 H 1.2684 0.4151 0.4846 0.276 Uiso 1 1 calc R . .
Cl6A Cl 1.3452(9) 0.3565(5) 0.4387(5) 0.278(6) Uiso 1 1 d D . .
Cl6B Cl 1.1875(11) 0.3364(7) 0.4687(7) 0.370(10) Uiso 1 1 d D . .
Cl6C Cl 1.3175(16) 0.3465(11) 0.5338(8) 0.506(15) Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.120(2) 0.0545(14) 0.0979(19) 0.0010(13) 0.0042(16) 0.0539(15)
Br2 0.0604(17) 0.0456(13) 0.0527(15) -0.0023(11) 0.0006(12) 0.0211(11)
Br3 0.099(2) 0.0484(14) 0.0598(15) 0.0032(11) 0.0205(13) 0.0374(13)
Br4 0.168(3) 0.0559(14) 0.0592(15) 0.0097(11) 0.0303(15) 0.0641(16)
Br5 0.0592(16) 0.0452(12) 0.0714(15) -0.0008(11) 0.0008(12) 0.0243(11)
Br6 0.0786(18) 0.0548(13) 0.0695(14) -0.0111(11) -0.0029(12) 0.0366(12)
C11 0.034(11) 0.054(11) 0.016(9) -0.005(8) -0.004(8) 0.023(9)
C12 0.040(12) 0.080(13) 0.027(10) -0.023(9) -0.001(9) 0.022(10)
C21 0.058(13) 0.022(9) 0.041(11) -0.003(8) 0.006(10) 0.012(9)
C22 0.034(12) 0.050(10) 0.026(10) 0.000(9) -0.002(9) 0.014(9)
P11 0.050(4) 0.043(3) 0.033(3) 0.003(2) 0.014(3) 0.022(3)
P12 0.048(4) 0.035(3) 0.036(3) -0.004(2) 0.003(3) 0.016(3)
P13 0.079(5) 0.061(4) 0.035(3) 0.014(3) 0.015(3) 0.032(4)
Cl11 0.179(8) 0.097(5) 0.146(6) 0.069(5) 0.124(6) 0.046(5)
Cl12 0.203(10) 0.210(9) 0.049(4) -0.020(5) -0.049(5) 0.079(7)
N11 0.016(9) 0.046(9) 0.031(8) 0.002(7) -0.003(7) 0.021(7)
N12 0.077(12) 0.060(10) 0.044(9) 0.023(8) 0.033(8) 0.046(9)
N13 0.057(11) 0.055(10) 0.044(9) -0.002(8) 0.016(8) 0.024(8)
N14 0.049(11) 0.055(9) 0.040(8) 0.008(7) 0.010(7) 0.034(8)
C141 0.045(12) 0.064(12) 0.069(12) -0.010(10) 0.024(10) 0.005(9)
C142 0.091(16) 0.083(14) 0.076(14) -0.012(12) 0.006(12) 0.016(12)
C143 0.096(18) 0.153(19) 0.082(15) -0.029(14) -0.005(14) 0.026(15)
C144 0.073(16) 0.159(18) 0.090(15) -0.066(14) -0.003(13) 0.027(14)
C145 0.104(18) 0.147(19) 0.111(17) -0.027(15) 0.047(15) 0.040(15)
C146 0.093(17) 0.116(17) 0.086(15) 0.007(13) 0.053(13) 0.028(13)
N15 0.068(11) 0.025(8) 0.055(9) 0.005(7) 0.016(8) 0.012(7)
C151 0.079(14) 0.034(10) 0.048(11) -0.003(8) -0.005(10) 0.000(10)
C152 0.16(2) 0.093(15) 0.050(13) -0.011(11) 0.006(13) -0.064(14)
C153 0.18(2) 0.109(17) 0.110(17) -0.010(14) -0.019(17) -0.072(16)
C154 0.098(17) 0.112(16) 0.099(16) -0.004(13) 0.016(14) -0.021(14)
C155 0.073(16) 0.088(15) 0.109(16) -0.026(13) 0.015(13) -0.027(12)
C156 0.064(15) 0.076(13) 0.078(14) 0.003(11) 0.005(11) -0.008(11)
N16 0.079(12) 0.050(9) 0.045(9) -0.017(7) 0.010(8) 0.008(8)
C161 0.069(14) 0.041(11) 0.044(10) -0.002(9) -0.002(10) -0.002(10)
C162 0.088(16) 0.067(13) 0.067(13) -0.011(11) -0.018(12) -0.014(12)
C163 0.117(19) 0.084(15) 0.091(15) -0.001(13) -0.031(14) -0.015(14)
C164 0.122(19) 0.079(15) 0.107(16) 0.014(13) 0.005(15) -0.054(14)
C165 0.088(17) 0.099(15) 0.095(15) 0.039(13) 0.007(14) -0.056(13)
C166 0.092(16) 0.075(14) 0.070(13) 0.009(11) 0.003(12) -0.014(12)
N17 0.032(10) 0.045(9) 0.073(10) -0.010(8) 0.010(8) 0.025(8)
C171 0.051(13) 0.054(12) 0.088(14) -0.005(10) -0.002(11) -0.004(10)
C172 0.063(15) 0.065(12) 0.058(12) -0.004(10) -0.031(11) -0.002(11)
C173 0.062(16) 0.081(14) 0.123(18) -0.013(13) -0.031(13) 0.007(12)
C174 0.065(16) 0.075(15) 0.16(2) 0.010(14) 0.011(14) 0.002(12)
C175 0.066(16) 0.071(14) 0.145(19) 0.008(13) 0.025(14) -0.006(12)
C176 0.070(15) 0.042(11) 0.126(17) -0.008(11) 0.000(13) 0.022(11)
P21 0.036(4) 0.044(3) 0.033(3) -0.003(2) 0.000(2) 0.015(3)
P22 0.038(4) 0.037(3) 0.049(3) -0.003(3) 0.005(3) 0.003(3)
P23 0.044(4) 0.059(4) 0.032(3) 0.000(3) 0.004(3) 0.014(3)
Cl21 0.095(6) 0.143(6) 0.048(4) -0.001(4) -0.027(3) 0.037(4)
Cl22 0.081(5) 0.112(5) 0.091(5) 0.019(4) 0.044(4) -0.001(4)
N21 0.044(10) 0.039(8) 0.022(8) 0.005(6) 0.011(7) 0.014(7)
N22 0.062(11) 0.042(8) 0.024(8) 0.007(7) -0.012(7) 0.012(8)
N23 0.056(11) 0.062(10) 0.038(9) 0.023(8) 0.040(8) 0.017(8)
N24 0.069(11) 0.050(9) 0.033(8) -0.005(7) 0.001(8) 0.029(8)
C241 0.081(14) 0.038(10) 0.029(10) -0.018(8) -0.016(9) 0.016(10)
C242 0.089(16) 0.057(12) 0.068(13) -0.022(10) 0.016(12) 0.006(11)
C243 0.109(18) 0.067(13) 0.081(14) -0.011(12) -0.006(14) 0.028(13)
C244 0.119(19) 0.084(15) 0.113(17) 0.002(13) -0.020(15) -0.021(14)
C245 0.18(2) 0.118(18) 0.100(17) -0.006(15) -0.030(17) -0.040(17)
C246 0.135(19) 0.080(14) 0.068(14) 0.006(12) -0.004(14) -0.028(13)
N25 0.051(11) 0.040(8) 0.039(8) 0.010(7) 0.005(7) 0.031(7)
C251 0.048(12) 0.069(12) 0.046(10) -0.004(9) 0.017(9) -0.009(10)
C252 0.084(15) 0.092(14) 0.037(11) -0.026(10) 0.005(10) 0.016(12)
C253 0.075(16) 0.114(16) 0.069(14) -0.021(12) -0.018(12) -0.002(13)
C254 0.042(14) 0.152(18) 0.111(17) -0.017(15) 0.001(13) 0.020(13)
C255 0.056(15) 0.114(16) 0.100(16) -0.021(13) 0.023(13) 0.018(12)
C256 0.072(15) 0.087(14) 0.058(12) -0.013(11) -0.001(11) 0.009(12)
N26 0.034(10) 0.051(9) 0.041(8) -0.020(7) -0.003(7) 0.014(7)
C261 0.041(12) 0.050(11) 0.074(12) 0.011(10) 0.001(10) 0.008(9)
C262 0.067(16) 0.072(13) 0.081(14) 0.018(11) -0.017(12) 0.008(11)
C263 0.051(14) 0.066(13) 0.130(17) 0.010(12) -0.023(12) 0.039(11)
C264 0.054(15) 0.057(13) 0.142(18) -0.006(13) 0.006(13) -0.008(11)
C265 0.061(15) 0.082(14) 0.105(16) -0.003(12) 0.046(13) -0.003(12)
C266 0.068(15) 0.057(12) 0.100(15) 0.014(11) 0.018(12) 0.007(11)
N27 0.057(11) 0.043(9) 0.052(9) -0.021(7) 0.032(8) -0.001(8)
C271 0.042(11) 0.039(10) 0.047(10) -0.009(9) 0.005(9) 0.009(9)
C272 0.097(16) 0.072(13) 0.060(12) -0.007(11) -0.013(12) -0.006(12)
C273 0.100(17) 0.084(14) 0.065(13) -0.009(11) -0.025(12) 0.012(13)
C274 0.099(16) 0.065(13) 0.072(14) -0.002(11) 0.002(12) -0.031(12)
C275 0.101(18) 0.083(15) 0.108(16) 0.020(13) -0.005(15) -0.039(13)
C276 0.054(15) 0.068(14) 0.099(15) -0.005(12) -0.015(12) -0.017(11)
C31 0.014(11) 0.060(11) 0.052(11) 0.016(9) -0.008(9) 0.009(9)
C32 0.029(11) 0.039(10) 0.042(10) 0.001(8) -0.004(9) 0.009(9)
C41 0.027(11) 0.030(9) 0.031(10) 0.005(8) 0.002(8) 0.008(8)
C42 0.028(11) 0.051(11) 0.038(10) -0.007(9) 0.005(9) 0.021(9)
P31 0.039(4) 0.042(3) 0.032(3) 0.006(2) 0.011(2) 0.013(3)
P32 0.034(4) 0.038(3) 0.033(3) -0.004(2) 0.005(2) 0.010(2)
P33 0.059(4) 0.054(4) 0.035(3) 0.001(3) 0.013(3) 0.017(3)
Cl31 0.167(8) 0.135(6) 0.053(4) -0.024(4) -0.046(4) 0.055(5)
Cl32 0.146(7) 0.099(5) 0.139(6) 0.049(4) 0.110(5) 0.037(5)
N31 0.040(9) 0.048(8) 0.022(8) 0.009(7) 0.009(7) 0.021(7)
N32 0.068(12) 0.030(8) 0.050(10) 0.015(7) 0.000(8) -0.002(8)
N33 0.076(12) 0.053(9) 0.029(9) 0.004(7) 0.014(8) 0.009(8)
N34 0.047(11) 0.038(8) 0.058(10) 0.008(7) 0.015(8) 0.002(8)
C341 0.084(14) 0.043(10) 0.047(11) -0.011(9) 0.020(10) 0.005(10)
C342 0.084(17) 0.105(15) 0.085(15) -0.006(13) 0.021(13) -0.019(13)
C343 0.101(18) 0.142(18) 0.088(16) 0.003(14) -0.003(14) -0.041(15)
C344 0.13(2) 0.127(18) 0.093(17) -0.004(14) -0.046(15) -0.035(15)
C345 0.15(2) 0.15(2) 0.065(15) -0.006(14) -0.040(15) -0.030(17)
C346 0.103(17) 0.120(16) 0.047(12) 0.000(12) 0.006(12) -0.029(14)
N35 0.036(10) 0.037(9) 0.059(10) 0.011(7) 0.008(8) 0.022(7)
C351 0.037(12) 0.085(12) 0.051(11) 0.004(10) -0.007(9) 0.014(10)
C352 0.053(16) 0.19(2) 0.090(16) -0.015(15) 0.016(13) -0.031(14)
C353 0.044(15) 0.19(2) 0.105(16) -0.044(16) -0.002(13) 0.018(14)
C354 0.033(14) 0.153(18) 0.135(19) -0.044(16) 0.017(13) -0.012(13)
C355 0.068(17) 0.22(2) 0.116(18) 0.001(17) 0.033(14) -0.073(16)
C356 0.060(15) 0.161(18) 0.074(14) -0.028(13) 0.047(12) -0.043(13)
N36 0.035(10) 0.048(9) 0.037(9) -0.029(7) -0.015(7) 0.019(7)
C361 0.020(11) 0.043(10) 0.055(11) 0.002(9) 0.012(9) 0.016(8)
C362 0.052(14) 0.079(14) 0.075(14) 0.024(11) -0.011(11) -0.012(11)
C363 0.059(16) 0.093(15) 0.129(18) 0.019(14) -0.014(14) -0.025(13)
C364 0.027(14) 0.145(17) 0.101(17) 0.010(14) -0.039(12) -0.021(12)
C365 0.062(17) 0.19(2) 0.062(14) 0.020(14) -0.022(12) 0.001(15)
C366 0.034(14) 0.152(17) 0.073(14) 0.029(13) -0.007(11) -0.012(12)
N37 0.047(11) 0.049(9) 0.044(9) -0.023(7) 0.012(8) -0.024(8)
C371 0.042(12) 0.037(10) 0.048(11) -0.005(9) -0.001(9) -0.001(9)
C372 0.072(16) 0.101(16) 0.110(16) 0.026(14) -0.038(14) -0.015(13)
C373 0.104(19) 0.097(16) 0.127(18) 0.061(15) -0.023(15) -0.023(14)
C374 0.079(16) 0.057(13) 0.106(16) 0.016(12) -0.005(13) -0.039(12)
C375 0.096(18) 0.091(16) 0.111(17) 0.024(14) -0.035(15) -0.049(14)
C376 0.090(17) 0.080(14) 0.080(15) 0.030(12) -0.041(13) -0.030(13)
P41 0.022(3) 0.035(3) 0.037(3) -0.009(2) -0.001(2) 0.010(2)
P42 0.037(4) 0.027(3) 0.034(3) -0.002(2) 0.004(2) 0.007(2)
P43 0.036(4) 0.048(3) 0.036(3) 0.008(2) 0.006(2) 0.011(3)
Cl41 0.078(5) 0.085(4) 0.109(5) 0.030(3) 0.064(4) 0.015(3)
Cl42 0.107(6) 0.088(4) 0.059(4) -0.004(3) -0.041(4) 0.031(4)
N41 0.040(9) 0.026(7) 0.016(7) 0.002(6) 0.011(6) -0.005(7)
N42 0.055(11) 0.050(9) 0.030(8) 0.007(7) 0.012(7) 0.015(8)
N43 0.048(10) 0.034(8) 0.037(9) 0.009(7) 0.001(7) 0.015(7)
N44 0.038(10) 0.041(9) 0.053(10) 0.004(8) 0.006(8) 0.005(8)
C441 0.051(13) 0.026(9) 0.041(10) -0.002(8) -0.021(9) 0.014(9)
C442 0.066(15) 0.082(13) 0.049(12) 0.021(11) 0.018(11) -0.012(11)
C443 0.100(18) 0.145(18) 0.072(14) 0.018(14) 0.029(13) -0.050(15)
C444 0.054(16) 0.132(17) 0.106(17) 0.006(15) 0.003(13) -0.035(14)
C445 0.086(18) 0.140(18) 0.097(17) -0.019(15) -0.004(14) -0.043(15)
C446 0.038(14) 0.134(16) 0.065(13) -0.019(12) 0.021(11) -0.009(12)
N45 0.020(9) 0.012(7) 0.066(10) -0.012(6) -0.002(7) -0.005(6)
C451 0.041(12) 0.021(9) 0.060(11) 0.003(9) -0.004(9) 0.000(8)
C452 0.062(14) 0.028(10) 0.059(12) 0.007(9) -0.011(10) -0.014(9)
C453 0.084(16) 0.049(12) 0.117(17) 0.012(12) 0.016(14) -0.030(12)
C454 0.080(16) 0.066(14) 0.137(19) -0.022(13) -0.007(15) -0.015(12)
C455 0.094(17) 0.083(14) 0.091(16) -0.014(13) -0.020(14) 0.006(13)
C456 0.056(13) 0.044(11) 0.059(12) 0.001(10) -0.009(10) -0.010(10)
N46 0.030(9) 0.031(8) 0.036(8) -0.004(6) 0.014(7) -0.003(6)
C461 0.066(13) 0.027(10) 0.057(11) -0.010(9) -0.003(10) -0.008(9)
C462 0.058(15) 0.076(13) 0.083(14) 0.010(12) -0.009(12) -0.016(11)
C463 0.088(18) 0.088(15) 0.135(18) 0.007(15) -0.032(15) -0.026(14)
C464 0.12(2) 0.078(15) 0.19(2) -0.019(16) -0.050(16) -0.069(15)
C465 0.13(2) 0.088(16) 0.24(2) 0.040(18) -0.082(19) -0.053(15)
C466 0.077(17) 0.076(15) 0.20(2) 0.035(15) -0.058(16) -0.010(13)
N47 0.032(10) 0.014(7) 0.059(9) 0.006(6) 0.004(7) 0.012(6)
C471 0.021(12) 0.058(11) 0.077(13) 0.005(10) -0.003(10) 0.001(9)
C472 0.030(14) 0.140(17) 0.103(16) 0.034(14) 0.002(12) 0.002(12)
C473 0.056(18) 0.26(2) 0.129(19) 0.003(19) -0.002(15) 0.010(17)
C474 0.046(17) 0.23(2) 0.14(2) 0.023(19) 0.003(15) -0.015(16)
C475 0.064(18) 0.18(2) 0.15(2) 0.008(18) 0.004(16) -0.004(16)
C476 0.063(16) 0.094(15) 0.085(15) 0.019(12) -0.016(12) -0.011(12)
C51 0.046(13) 0.037(10) 0.032(10) 0.005(8) 0.029(9) 0.001(9)
C52 0.032(12) 0.050(11) 0.021(10) -0.002(9) 0.006(9) -0.002(9)
C61 0.037(9) 0.051(8) 0.051(8) -0.002(7) 0.008(7) 0.021(7)
C62 0.049(13) 0.043(10) 0.034(10) 0.003(9) 0.022(9) 0.010(10)
P51 0.040(4) 0.038(3) 0.031(3) 0.000(2) 0.008(2) 0.019(2)
P52 0.028(3) 0.029(3) 0.042(3) -0.001(2) 0.007(2) 0.006(2)
P53 0.036(4) 0.053(3) 0.033(3) 0.007(2) 0.004(3) 0.006(3)
Cl51 0.115(6) 0.113(5) 0.047(3) -0.008(3) -0.041(3) 0.039(4)
Cl52 0.082(5) 0.100(4) 0.107(5) 0.040(4) 0.061(4) 0.021(4)
N51 0.033(9) 0.032(8) 0.040(9) 0.003(7) 0.007(7) 0.028(7)
N52 0.050(10) 0.038(9) 0.039(8) -0.006(7) 0.005(8) 0.000(7)
N53 0.053(10) 0.039(8) 0.030(8) -0.010(7) 0.009(7) 0.006(7)
N54 0.038(10) 0.022(7) 0.052(9) -0.005(7) -0.006(7) 0.014(7)
C541 0.043(12) 0.041(10) 0.044(10) -0.008(8) -0.008(9) 0.016(9)
C542 0.088(16) 0.072(13) 0.068(13) -0.011(11) -0.001(12) -0.022(12)
C543 0.101(18) 0.127(18) 0.081(15) -0.033(14) -0.042(14) -0.031(15)
C544 0.068(15) 0.107(16) 0.096(16) -0.025(13) 0.004(13) -0.030(13)
C545 0.049(14) 0.110(15) 0.083(14) -0.006(13) 0.023(12) 0.003(12)
C546 0.076(15) 0.075(14) 0.070(14) 0.013(11) 0.026(12) 0.006(12)
N55 0.009(9) 0.044(8) 0.056(9) 0.007(7) 0.002(7) 0.005(7)
C551 0.025(11) 0.061(11) 0.051(11) -0.001(9) 0.005(9) 0.011(9)
C552 0.041(14) 0.143(17) 0.086(14) -0.047(13) 0.018(12) -0.021(12)
C553 0.057(15) 0.146(18) 0.116(17) -0.045(15) 0.011(13) -0.044(14)
C554 0.020(13) 0.115(15) 0.126(17) -0.005(14) 0.014(12) -0.007(11)
C555 0.039(15) 0.136(17) 0.116(17) 0.004(15) 0.000(13) 0.003(13)
C556 0.035(13) 0.087(14) 0.079(13) -0.003(11) 0.022(11) 0.003(10)
N56 0.036(10) 0.035(8) 0.066(10) 0.000(7) -0.010(8) 0.008(7)
C561 0.038(12) 0.064(11) 0.064(12) 0.020(10) 0.002(10) 0.016(10)
C562 0.071(16) 0.091(14) 0.072(13) 0.019(11) -0.004(12) -0.017(12)
C563 0.073(17) 0.121(17) 0.143(19) 0.033(15) 0.001(15) -0.014(14)
C564 0.048(15) 0.19(2) 0.108(17) 0.042(15) 0.001(13) 0.005(14)
C565 0.061(16) 0.21(2) 0.074(15) 0.010(15) 0.008(12) -0.010(15)
C566 0.045(15) 0.157(18) 0.081(14) 0.017(14) 0.001(12) 0.022(13)
N57 0.073(12) 0.033(8) 0.056(9) -0.019(7) 0.010(8) -0.026(8)
C571 0.067(14) 0.049(11) 0.077(13) 0.008(10) -0.007(11) -0.029(10)
C572 0.069(17) 0.079(15) 0.23(2) 0.053(15) -0.082(16) -0.017(13)
C573 0.10(2) 0.082(15) 0.26(2) 0.078(17) -0.059(18) -0.046(14)
C574 0.073(17) 0.073(14) 0.18(2) -0.005(15) -0.022(15) -0.041(13)
C575 0.094(18) 0.094(15) 0.132(18) 0.027(14) -0.045(14) -0.040(14)
C576 0.070(16) 0.083(14) 0.123(17) 0.013(13) -0.009(13) -0.020(12)
P61 0.052(4) 0.040(3) 0.053(4) 0.004(3) 0.017(3) 0.022(3)
P62 0.038(4) 0.034(3) 0.038(3) -0.004(2) 0.001(2) 0.007(2)
P63 0.100(6) 0.068(4) 0.033(3) 0.009(3) 0.018(3) 0.033(4)
Cl61 0.274(12) 0.134(6) 0.145(7) 0.074(5) 0.162(8) 0.093(7)
Cl62 0.256(12) 0.183(8) 0.069(5) -0.026(5) -0.081(6) 0.085(8)
N61 0.045(11) 0.053(9) 0.023(8) -0.003(7) 0.010(7) 0.016(8)
N62 0.081(12) 0.039(9) 0.037(9) 0.009(7) 0.033(8) 0.014(8)
N63 0.098(13) 0.058(10) 0.026(8) 0.001(8) 0.019(8) 0.016(9)
N64 0.043(10) 0.054(9) 0.076(11) 0.024(8) 0.030(8) 0.022(8)
N65 0.072(11) 0.042(9) 0.080(11) 0.009(8) 0.029(9) 0.002(8)
N66 0.059(12) 0.065(10) 0.043(9) -0.035(8) 0.008(8) -0.014(8)
C661 0.074(14) 0.030(10) 0.056(11) -0.011(9) 0.021(10) -0.009(10)
C662 0.117(19) 0.077(14) 0.090(15) 0.023(13) -0.027(14) -0.054(13)
C663 0.089(17) 0.077(14) 0.114(17) 0.023(13) -0.027(14) -0.030(13)
C664 0.065(15) 0.065(13) 0.098(15) 0.007(12) -0.010(12) -0.037(11)
C665 0.109(18) 0.054(13) 0.120(17) 0.029(13) -0.006(15) -0.049(12)
C666 0.088(16) 0.067(14) 0.100(16) 0.015(12) -0.003(13) 0.003(12)
N67 0.036(11) 0.065(10) 0.051(10) -0.005(8) -0.012(8) 0.020(8)
C671 0.057(14) 0.055(11) 0.060(12) 0.014(10) -0.005(10) 0.008(10)
C672 0.082(16) 0.071(13) 0.062(13) -0.003(11) -0.001(12) 0.013(12)
C673 0.079(18) 0.115(17) 0.147(19) 0.060(15) 0.013(15) -0.030(14)
C674 0.037(14) 0.135(17) 0.117(17) 0.048(14) -0.006(12) -0.005(12)
C675 0.091(18) 0.155(18) 0.074(15) 0.034(14) -0.027(13) 0.005(15)
C676 0.061(16) 0.113(16) 0.089(15) 0.029(13) -0.036(12) 0.008(12)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C11 N11 1.497(19) . ?
C11 C12 1.52(2) . ?
C12 C22 1.272(16) . ?
C21 C22 1.49(2) . ?
C21 N21 1.512(19) . ?
P11 N13 1.555(14) . ?
P11 N15 1.589(12) . ?
P11 N14 1.653(13) . ?
P11 N11 1.678(13) . ?
P12 N12 1.559(14) . ?
P12 N16 1.611(12) . ?
P12 N17 1.656(13) . ?
P12 N11 1.708(13) . ?
P13 N12 1.572(14) . ?
P13 N13 1.580(15) . ?
P13 Cl12 1.984(9) . ?
P13 Cl11 2.012(9) . ?
N14 C141 1.465(11) . ?
C141 C146 1.515(11) . ?
C141 C142 1.518(11) . ?
C142 C143 1.482(12) . ?
C143 C144 1.516(12) . ?
C144 C145 1.509(12) . ?
C145 C146 1.483(12) . ?
N15 C151 1.459(11) . ?
C151 C152 1.517(12) . ?
C151 C156 1.524(11) . ?
C152 C153 1.508(13) . ?
C153 C154 1.514(12) . ?
C154 C155 1.513(12) . ?
C155 C156 1.510(12) . ?
N16 C161 1.458(11) . ?
C161 C162 1.508(11) . ?
C161 C166 1.513(11) . ?
C162 C163 1.504(12) . ?
C163 C164 1.508(12) . ?
C164 C165 1.511(12) . ?
C165 C166 1.506(12) . ?
N17 C171 1.477(11) . ?
C171 C176 1.516(11) . ?
C171 C172 1.523(11) . ?
C172 C173 1.504(12) . ?
C173 C174 1.505(12) . ?
C174 C175 1.526(12) . ?
C175 C176 1.501(12) . ?
P21 N22 1.588(13) . ?
P21 N24 1.621(13) . ?
P21 N25 1.652(13) . ?
P21 N21 1.691(13) . ?
P22 N23 1.575(13) . ?
P22 N27 1.578(12) . ?
P22 N26 1.655(13) . ?
P22 N21 1.665(13) . ?
P23 N22 1.522(13) . ?
P23 N23 1.541(14) . ?
P23 Cl22 1.999(8) . ?
P23 Cl21 2.008(7) . ?
N24 C241 1.453(11) . ?
C241 C242 1.508(11) . ?
C241 C246 1.512(11) . ?
C242 C243 1.498(12) . ?
C243 C244 1.501(12) . ?
C244 C245 1.509(12) . ?
C245 C246 1.516(13) . ?
N25 C251 1.470(11) . ?
C251 C252 1.517(11) . ?
C251 C256 1.526(11) . ?
C252 C253 1.495(12) . ?
C253 C254 1.519(12) . ?
C254 C255 1.501(12) . ?
C255 C256 1.473(12) . ?
N26 C261 1.479(11) . ?
C261 C262 1.512(11) . ?
C261 C266 1.532(11) . ?
C262 C263 1.492(12) . ?
C263 C264 1.512(12) . ?
C264 C265 1.523(12) . ?
C265 C266 1.485(12) . ?
N27 C271 1.461(11) . ?
C271 C276 1.505(11) . ?
C271 C272 1.510(11) . ?
C272 C273 1.511(12) . ?
C273 C274 1.509(12) . ?
C274 C275 1.511(12) . ?
C275 C276 1.506(12) . ?
C31 C32 1.54(2) . ?
C31 N31 1.553(19) . ?
C32 C42 1.298(16) . ?
C41 C42 1.45(2) . ?
C41 N41 1.472(18) . ?
P31 N34 1.566(12) . ?
P31 N33 1.571(14) . ?
P31 N35 1.609(13) . ?
P31 N31 1.699(13) . ?
P32 N32 1.548(14) . ?
P32 N37 1.610(12) . ?
P32 N36 1.628(13) . ?
P32 N31 1.667(13) . ?
P33 N33 1.563(14) . ?
P33 N32 1.568(15) . ?
P33 Cl32 1.986(8) . ?
P33 Cl31 1.993(8) . ?
N34 C341 1.460(11) . ?
C341 C346 1.501(11) . ?
C341 C342 1.533(12) . ?
C342 C343 1.496(12) . ?
C343 C344 1.512(12) . ?
C344 C345 1.506(12) . ?
C345 C346 1.491(12) . ?
N35 C351 1.473(11) . ?
C351 C356 1.503(11) . ?
C351 C352 1.517(12) . ?
C352 C353 1.493(12) . ?
C353 C354 1.494(12) . ?
C354 C355 1.503(13) . ?
C355 C356 1.493(12) . ?
N36 C361 1.469(11) . ?
C361 C362 1.511(11) . ?
C361 C366 1.512(11) . ?
C362 C363 1.499(12) . ?
C363 C364 1.495(12) . ?
C364 C365 1.502(12) . ?
C365 C366 1.499(12) . ?
N37 C371 1.454(11) . ?
C371 C376 1.496(11) . ?
C371 C372 1.498(11) . ?
C372 C373 1.508(12) . ?
C373 C374 1.512(12) . ?
C374 C375 1.504(12) . ?
C375 C376 1.500(12) . ?
P41 N43 1.568(13) . ?
P41 N44 1.602(13) . ?
P41 N45 1.626(11) . ?
P41 N41 1.684(12) . ?
P42 N42 1.585(13) . ?
P42 N46 1.598(11) . ?
P42 N47 1.603(12) . ?
P42 N41 1.708(12) . ?
P43 N42 1.554(13) . ?
P43 N43 1.600(13) . ?
P43 Cl41 1.995(7) . ?
P43 Cl42 2.005(7) . ?
N44 C441 1.464(10) . ?
C441 C442 1.489(11) . ?
C441 C446 1.507(11) . ?
C442 C443 1.490(12) . ?
C443 C444 1.516(12) . ?
C444 C445 1.505(12) . ?
C445 C446 1.505(12) . ?
N45 C451 1.471(11) . ?
C451 C456 1.507(11) . ?
C451 C452 1.528(11) . ?
C452 C453 1.502(12) . ?
C453 C454 1.517(12) . ?
C454 C455 1.501(12) . ?
C455 C456 1.509(12) . ?
N46 C461 1.467(11) . ?
C461 C466 1.493(11) . ?
C461 C462 1.507(11) . ?
C462 C463 1.495(12) . ?
C463 C464 1.497(12) . ?
C464 C465 1.516(13) . ?
C465 C466 1.512(13) . ?
N47 C471 1.459(11) . ?
C471 C476 1.510(12) . ?
C471 C472 1.514(12) . ?
C472 C473 1.509(13) . ?
C473 C474 1.516(13) . ?
C474 C475 1.507(13) . ?
C475 C476 1.511(12) . ?
C51 C52 1.43(2) . ?
C51 N51 1.530(19) . ?
C52 C62 1.36(2) . ?
C61 C62 1.46(2) . ?
C61 N61 1.51(2) . ?
P51 N53 1.569(13) . ?
P51 N55 1.605(12) . ?
P51 N54 1.614(11) . ?
P51 N51 1.690(12) . ?
P52 N56 1.568(13) . ?
P52 N52 1.568(14) . ?
P52 N57 1.615(12) . ?
P52 N51 1.729(12) . ?
P53 N53 1.575(13) . ?
P53 N52 1.582(13) . ?
P53 Cl51 1.992(7) . ?
P53 Cl52 1.998(7) . ?
N54 C541 1.463(11) . ?
C541 C542 1.509(11) . ?
C541 C546 1.509(11) . ?
C542 C543 1.518(12) . ?
C543 C544 1.514(12) . ?
C544 C545 1.504(12) . ?
C545 C546 1.511(12) . ?
N55 C551 1.464(11) . ?
C551 C552 1.514(12) . ?
C551 C556 1.520(11) . ?
C552 C553 1.490(12) . ?
C553 C554 1.506(12) . ?
C554 C555 1.522(12) . ?
C555 C556 1.504(12) . ?
N56 C561 1.465(11) . ?
C561 C566 1.510(12) . ?
C561 C562 1.523(12) . ?
C562 C563 1.496(12) . ?
C563 C564 1.505(12) . ?
C564 C565 1.522(12) . ?
C565 C566 1.477(12) . ?
N57 C571 1.477(11) . ?
C571 C572 1.497(12) . ?
C571 C576 1.512(12) . ?
C572 C573 1.510(12) . ?
C573 C574 1.510(13) . ?
C574 C575 1.508(12) . ?
C575 C576 1.501(12) . ?
P61 N64 1.551(13) . ?
P61 N63 1.599(14) . ?
P61 N65 1.671(13) . ?
P61 N61 1.713(14) . ?
P62 N67 1.574(13) . ?
P62 N62 1.605(13) . ?
P62 N66 1.631(12) . ?
P62 N61 1.675(14) . ?
P63 N63 1.522(15) . ?
P63 N62 1.548(14) . ?
P63 Cl61 1.961(9) . ?
P63 Cl62 1.990(10) . ?
N64 C641 1.442(10) . ?
C641 C646 1.477(12) . ?
C641 C64B 1.494(13) . ?
C641 C642 1.530(12) . ?
C641 C64F 1.537(13) . ?
C642 C643 1.488(13) . ?
C643 C644 1.505(13) . ?
C644 C64E 1.490(13) . ?
C644 C64C 1.500(13) . ?
C644 C645 1.529(13) . ?
C645 C646 1.517(13) . ?
C64B C64C 1.494(13) . ?
C64E C64F 1.493(13) . ?
N65 C651 1.449(13) . ?
N65 C65A 1.472(13) . ?
C651 C652 1.510(13) . ?
C651 C656 1.516(13) . ?
C652 C653 1.501(14) . ?
C653 C654 1.512(14) . ?
C654 C655 1.506(14) . ?
C655 C656 1.507(14) . ?
C65A C65F 1.512(13) . ?
C65A C65B 1.521(13) . ?
C65B C65C 1.504(14) . ?
C65C C65D 1.516(14) . ?
C65D C65E 1.505(14) . ?
C65E C65F 1.497(13) . ?
N66 C661 1.458(11) . ?
C661 C662 1.504(11) . ?
C661 C666 1.514(11) . ?
C662 C663 1.505(12) . ?
C663 C664 1.501(12) . ?
C664 C665 1.500(12) . ?
C665 C666 1.508(12) . ?
N67 C671 1.454(11) . ?
C671 C672 1.512(12) . ?
C671 C676 1.519(11) . ?
C672 C673 1.499(12) . ?
C673 C674 1.511(12) . ?
C674 C675 1.506(12) . ?
C675 C676 1.479(12) . ?
C100 Cl1A 1.796(14) . ?
C100 Cl1B 1.801(14) . ?
C100 Cl1C 1.853(14) . ?
C200 Cl2A 1.752(12) . ?
C200 Cl2C 1.756(12) . ?
C200 Cl2B 1.791(12) . ?
C300 Cl3A 1.805(15) . ?
C300 Cl3C 1.817(15) . ?
C300 Cl3B 1.829(15) . ?
C400 Cl4B 1.777(14) . ?
C400 Cl4C 1.794(14) . ?
C400 Cl4A 1.813(14) . ?
C500 Cl5B 1.793(15) . ?
C500 Cl5A 1.796(15) . ?
C500 Cl5C 1.798(15) . ?
Cl5C Cl5C 1.67(5) 2_676 ?
C50' Cl5X 1.774(14) . ?
C50' Cl5Y 1.795(14) . ?
C50' Cl5Z 1.840(14) . ?
C600 Cl6B 1.760(14) . ?
C600 Cl6A 1.809(14) . ?
C600 Cl6C 1.817(15) . ?

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
N11 C11 C12 112.8(14) . . ?
C22 C12 C11 127.3(16) . . ?
C22 C21 N21 114.0(15) . . ?
C12 C22 C21 126.7(15) . . ?
N13 P11 N15 114.1(8) . . ?
N13 P11 N14 112.2(8) . . ?
N15 P11 N14 103.5(7) . . ?
N13 P11 N11 109.6(7) . . ?
N15 P11 N11 104.9(7) . . ?
N14 P11 N11 112.3(6) . . ?
N12 P12 N16 109.8(8) . . ?
N12 P12 N17 115.8(8) . . ?
N16 P12 N17 103.7(7) . . ?
N12 P12 N11 108.1(7) . . ?
N16 P12 N11 111.6(7) . . ?
N17 P12 N11 107.8(7) . . ?
N12 P13 N13 118.0(8) . . ?
N12 P13 Cl12 110.9(7) . . ?
N13 P13 Cl12 108.2(7) . . ?
N12 P13 Cl11 107.7(7) . . ?
N13 P13 Cl11 109.8(7) . . ?
Cl12 P13 Cl11 100.9(5) . . ?
C11 N11 P11 118.9(11) . . ?
C11 N11 P12 113.1(10) . . ?
P11 N11 P12 127.9(8) . . ?
P12 N12 P13 126.9(9) . . ?
P11 N13 P13 125.4(9) . . ?
C141 N14 P11 122.4(10) . . ?
N14 C141 C146 110.7(11) . . ?
N14 C141 C142 112.9(11) . . ?
C146 C141 C142 110.4(11) . . ?
C143 C142 C141 111.3(12) . . ?
C142 C143 C144 112.2(14) . . ?
C145 C144 C143 109.3(13) . . ?
C146 C145 C144 112.2(13) . . ?
C145 C146 C141 113.6(12) . . ?
C151 N15 P11 125.5(10) . . ?
N15 C151 C152 110.0(11) . . ?
N15 C151 C156 110.6(11) . . ?
C152 C151 C156 108.5(11) . . ?
C153 C152 C151 110.3(12) . . ?
C152 C153 C154 113.3(14) . . ?
C155 C154 C153 109.8(13) . . ?
C156 C155 C154 109.4(12) . . ?
C155 C156 C151 111.4(12) . . ?
C161 N16 P12 125.6(10) . . ?
N16 C161 C162 110.2(11) . . ?
N16 C161 C166 111.3(11) . . ?
C162 C161 C166 110.5(11) . . ?
C163 C162 C161 112.7(12) . . ?
C162 C163 C164 112.8(12) . . ?
C163 C164 C165 110.3(12) . . ?
C166 C165 C164 112.7(13) . . ?
C165 C166 C161 111.6(12) . . ?
C171 N17 P12 121.9(10) . . ?
N17 C171 C176 110.0(12) . . ?
N17 C171 C172 108.9(11) . . ?
C176 C171 C172 111.3(11) . . ?
C173 C172 C171 113.6(11) . . ?
C172 C173 C174 111.0(12) . . ?
C173 C174 C175 110.6(13) . . ?
C176 C175 C174 112.0(13) . . ?
C175 C176 C171 112.7(11) . . ?
N22 P21 N24 116.4(7) . . ?
N22 P21 N25 110.2(7) . . ?
N24 P21 N25 104.9(6) . . ?
N22 P21 N21 105.5(7) . . ?
N24 P21 N21 107.9(7) . . ?
N25 P21 N21 112.2(6) . . ?
N23 P22 N27 111.7(8) . . ?
N23 P22 N26 115.8(8) . . ?
N27 P22 N26 103.7(6) . . ?
N23 P22 N21 106.6(7) . . ?
N27 P22 N21 110.2(7) . . ?
N26 P22 N21 108.8(7) . . ?
N22 P23 N23 117.0(8) . . ?
N22 P23 Cl22 110.4(6) . . ?
N23 P23 Cl22 108.3(6) . . ?
N22 P23 Cl21 109.4(6) . . ?
N23 P23 Cl21 110.3(7) . . ?
Cl22 P23 Cl21 100.2(4) . . ?
C21 N21 P22 114.7(10) . . ?
C21 N21 P21 114.7(10) . . ?
P22 N21 P21 130.6(8) . . ?
P23 N22 P21 128.9(9) . . ?
P23 N23 P22 128.2(10) . . ?
C241 N24 P21 123.2(10) . . ?
N24 C241 C242 111.7(11) . . ?
N24 C241 C246 113.3(11) . . ?
C242 C241 C246 110.1(10) . . ?
C243 C242 C241 112.9(12) . . ?
C242 C243 C244 112.8(12) . . ?
C243 C244 C245 111.7(12) . . ?
C244 C245 C246 111.6(14) . . ?
C241 C246 C245 110.2(12) . . ?
C251 N25 P21 122.8(9) . . ?
N25 C251 C252 111.1(11) . . ?
N25 C251 C256 111.8(11) . . ?
C252 C251 C256 109.5(11) . . ?
C253 C252 C251 111.6(11) . . ?
C252 C253 C254 111.0(12) . . ?
C255 C254 C253 110.8(12) . . ?
C256 C255 C254 112.4(12) . . ?
C255 C256 C251 113.5(11) . . ?
C261 N26 P22 122.5(10) . . ?
N26 C261 C262 111.9(11) . . ?
N26 C261 C266 111.5(11) . . ?
C262 C261 C266 110.4(11) . . ?
C263 C262 C261 113.2(11) . . ?
C262 C263 C264 111.4(11) . . ?
C263 C264 C265 110.6(12) . . ?
C266 C265 C264 111.2(12) . . ?
C265 C266 C261 111.2(11) . . ?
C271 N27 P22 125.9(9) . . ?
N27 C271 C276 112.2(10) . . ?
N27 C271 C272 111.2(10) . . ?
C276 C271 C272 110.0(10) . . ?
C271 C272 C273 111.7(11) . . ?
C274 C273 C272 113.7(12) . . ?
C273 C274 C275 108.8(11) . . ?
C276 C275 C274 113.5(13) . . ?
C271 C276 C275 112.2(11) . . ?
C32 C31 N31 113.2(13) . . ?
C42 C32 C31 124.5(14) . . ?
C42 C41 N41 113.4(13) . . ?
C32 C42 C41 126.0(15) . . ?
N34 P31 N33 115.1(8) . . ?
N34 P31 N35 102.7(7) . . ?
N33 P31 N35 112.1(8) . . ?
N34 P31 N31 105.2(7) . . ?
N33 P31 N31 105.7(7) . . ?
N35 P31 N31 116.1(7) . . ?
N32 P32 N37 110.8(7) . . ?
N32 P32 N36 116.9(7) . . ?
N37 P32 N36 102.2(7) . . ?
N32 P32 N31 107.5(7) . . ?
N37 P32 N31 112.8(7) . . ?
N36 P32 N31 106.6(7) . . ?
N33 P33 N32 118.3(7) . . ?
N33 P33 Cl32 109.9(6) . . ?
N32 P33 Cl32 109.2(6) . . ?
N33 P33 Cl31 108.1(6) . . ?
N32 P33 Cl31 110.0(6) . . ?
Cl32 P33 Cl31 99.8(4) . . ?
C31 N31 P32 114.1(10) . . ?
C31 N31 P31 114.8(10) . . ?
P32 N31 P31 130.2(8) . . ?
P32 N32 P33 126.7(9) . . ?
P33 N33 P31 126.6(9) . . ?
C341 N34 P31 128.9(11) . . ?
N34 C341 C346 112.0(11) . . ?
N34 C341 C342 110.8(11) . . ?
C346 C341 C342 110.5(11) . . ?
C343 C342 C341 112.5(12) . . ?
C342 C343 C344 111.4(13) . . ?
C345 C344 C343 110.5(13) . . ?
C346 C345 C344 111.5(14) . . ?
C345 C346 C341 111.3(12) . . ?
C351 N35 P31 124.3(10) . . ?
N35 C351 C356 113.2(11) . . ?
N35 C351 C352 109.9(11) . . ?
C356 C351 C352 109.9(12) . . ?
C353 C352 C351 113.6(13) . . ?
C352 C353 C354 113.0(13) . . ?
C353 C354 C355 109.9(13) . . ?
C356 C355 C354 113.9(14) . . ?
C355 C356 C351 112.6(12) . . ?
C361 N36 P32 121.4(9) . . ?
N36 C361 C362 110.4(10) . . ?
N36 C361 C366 110.3(10) . . ?
C362 C361 C366 109.7(11) . . ?
C363 C362 C361 113.4(12) . . ?
C364 C363 C362 113.8(12) . . ?
C363 C364 C365 112.6(13) . . ?
C366 C365 C364 113.8(12) . . ?
C365 C366 C361 112.1(12) . . ?
C371 N37 P32 128.4(10) . . ?
N37 C371 C376 111.5(11) . . ?
N37 C371 C372 112.2(11) . . ?
C376 C371 C372 111.0(11) . . ?
C371 C372 C373 112.3(12) . . ?
C372 C373 C374 112.4(13) . . ?
C375 C374 C373 108.7(12) . . ?
C376 C375 C374 112.9(13) . . ?
C371 C376 C375 113.4(12) . . ?
N43 P41 N44 112.0(7) . . ?
N43 P41 N45 114.5(7) . . ?
N44 P41 N45 101.0(7) . . ?
N43 P41 N41 108.3(7) . . ?
N44 P41 N41 113.9(7) . . ?
N45 P41 N41 107.0(6) . . ?
N42 P42 N46 109.2(7) . . ?
N42 P42 N47 117.2(7) . . ?
N46 P42 N47 105.6(6) . . ?
N42 P42 N41 109.1(7) . . ?
N46 P42 N41 111.5(6) . . ?
N47 P42 N41 104.2(6) . . ?
N42 P43 N43 119.0(7) . . ?
N42 P43 Cl41 108.0(6) . . ?
N43 P43 Cl41 110.4(6) . . ?
N42 P43 Cl42 109.8(6) . . ?
N43 P43 Cl42 107.3(6) . . ?
Cl41 P43 Cl42 100.8(3) . . ?
C41 N41 P41 118.1(10) . . ?
C41 N41 P42 113.3(9) . . ?
P41 N41 P42 127.7(7) . . ?
P43 N42 P42 125.7(9) . . ?
P41 N43 P43 125.3(8) . . ?
C441 N44 P41 126.4(10) . . ?
N44 C441 C442 114.3(10) . . ?
N44 C441 C446 110.6(10) . . ?
C442 C441 C446 111.1(11) . . ?
C441 C442 C443 111.1(11) . . ?
C442 C443 C444 114.4(12) . . ?
C445 C444 C443 109.4(13) . . ?
C446 C445 C444 112.9(12) . . ?
C445 C446 C441 114.3(12) . . ?
C451 N45 P41 124.1(9) . . ?
N45 C451 C456 112.7(10) . . ?
N45 C451 C452 109.1(10) . . ?
C456 C451 C452 110.8(10) . . ?
C453 C452 C451 111.3(10) . . ?
C452 C453 C454 112.7(12) . . ?
C455 C454 C453 110.5(11) . . ?
C454 C455 C456 111.4(12) . . ?
C451 C456 C455 112.3(11) . . ?
C461 N46 P42 128.9(9) . . ?
N46 C461 C466 114.2(11) . . ?
N46 C461 C462 112.3(10) . . ?
C466 C461 C462 112.1(11) . . ?
C463 C462 C461 112.9(11) . . ?
C462 C463 C464 113.6(13) . . ?
C463 C464 C465 110.2(13) . . ?
C466 C465 C464 110.8(14) . . ?
C461 C466 C465 112.9(13) . . ?
C471 N47 P42 126.6(10) . . ?
N47 C471 C476 111.5(11) . . ?
N47 C471 C472 111.6(11) . . ?
C476 C471 C472 109.6(12) . . ?
C473 C472 C471 109.9(13) . . ?
C472 C473 C474 110.7(14) . . ?
C475 C474 C473 109.5(14) . . ?
C474 C475 C476 110.9(14) . . ?
C471 C476 C475 112.7(12) . . ?
C52 C51 N51 113.7(13) . . ?
C62 C52 C51 119.6(15) . . ?
C62 C61 N61 114.8(14) . . ?
C52 C62 C61 121.1(16) . . ?
N53 P51 N55 111.8(7) . . ?
N53 P51 N54 115.3(7) . . ?
N55 P51 N54 102.6(6) . . ?
N53 P51 N51 107.5(7) . . ?
N55 P51 N51 115.6(7) . . ?
N54 P51 N51 104.0(6) . . ?
N56 P52 N52 118.8(7) . . ?
N56 P52 N57 102.4(7) . . ?
N52 P52 N57 108.9(7) . . ?
N56 P52 N51 104.1(7) . . ?
N52 P52 N51 108.8(7) . . ?
N57 P52 N51 114.0(7) . . ?
N53 P53 N52 119.5(7) . . ?
N53 P53 Cl51 108.5(6) . . ?
N52 P53 Cl51 109.3(6) . . ?
N53 P53 Cl52 110.4(6) . . ?
N52 P53 Cl52 107.5(6) . . ?
Cl51 P53 Cl52 99.9(4) . . ?
C51 N51 P51 116.4(10) . . ?
C51 N51 P52 114.2(10) . . ?
P51 N51 P52 127.9(8) . . ?
P52 N52 P53 125.1(9) . . ?
P51 N53 P53 126.1(8) . . ?
C541 N54 P51 129.0(9) . . ?
N54 C541 C542 112.9(10) . . ?
N54 C541 C546 111.6(10) . . ?
C542 C541 C546 110.6(11) . . ?
C541 C542 C543 112.1(11) . . ?
C544 C543 C542 112.3(13) . . ?
C545 C544 C543 109.9(12) . . ?
C544 C545 C546 112.5(12) . . ?
C541 C546 C545 111.2(11) . . ?
C551 N55 P51 124.1(10) . . ?
N55 C551 C552 110.6(10) . . ?
N55 C551 C556 112.5(10) . . ?
C552 C551 C556 109.9(11) . . ?
C553 C552 C551 114.0(12) . . ?
C552 C553 C554 113.7(12) . . ?
C553 C554 C555 109.1(13) . . ?
C556 C555 C554 111.5(12) . . ?
C555 C556 C551 111.4(11) . . ?
C561 N56 P52 127.0(10) . . ?
N56 C561 C566 109.3(11) . . ?
N56 C561 C562 111.4(11) . . ?
C566 C561 C562 111.2(11) . . ?
C563 C562 C561 111.4(12) . . ?
C562 C563 C564 110.5(13) . . ?
C563 C564 C565 110.8(14) . . ?
C566 C565 C564 112.2(13) . . ?
C565 C566 C561 113.6(13) . . ?
C571 N57 P52 125.8(11) . . ?
N57 C571 C572 110.3(12) . . ?
N57 C571 C576 112.2(11) . . ?
C572 C571 C576 111.2(12) . . ?
C571 C572 C573 112.2(13) . . ?
C574 C573 C572 111.9(14) . . ?
C575 C574 C573 108.6(13) . . ?
C576 C575 C574 112.1(13) . . ?
C575 C576 C571 112.9(12) . . ?
N64 P61 N63 112.1(8) . . ?
N64 P61 N65 101.8(7) . . ?
N63 P61 N65 115.1(8) . . ?
N64 P61 N61 112.2(7) . . ?
N63 P61 N61 106.9(8) . . ?
N65 P61 N61 108.8(7) . . ?
N67 P62 N62 116.3(8) . . ?
N67 P62 N66 104.6(7) . . ?
N62 P62 N66 111.3(8) . . ?
N67 P62 N61 106.2(7) . . ?
N62 P62 N61 107.8(7) . . ?
N66 P62 N61 110.6(8) . . ?
N63 P63 N62 120.2(8) . . ?
N63 P63 Cl61 108.1(7) . . ?
N62 P63 Cl61 108.5(6) . . ?
N63 P63 Cl62 109.7(7) . . ?
N62 P63 Cl62 108.6(7) . . ?
Cl61 P63 Cl62 99.8(5) . . ?
C61 N61 P62 115.8(11) . . ?
C61 N61 P61 114.7(11) . . ?
P62 N61 P61 129.4(8) . . ?
P63 N62 P62 125.2(9) . . ?
P63 N63 P61 126.8(10) . . ?
C641 N64 P61 128.7(10) . . ?
N64 C641 C646 121.0(11) . . ?
N64 C641 C64B 120.8(12) . . ?
C646 C641 C64B 117.3(12) . . ?
N64 C641 C642 106.4(11) . . ?
C646 C641 C642 112.1(13) . . ?
C64B C641 C642 38.3(16) . . ?
N64 C641 C64F 106.2(11) . . ?
C646 C641 C64F 41.3(16) . . ?
C64B C641 C64F 110.1(14) . . ?
C642 C641 C64F 82.7(18) . . ?
C643 C642 C641 112.0(15) . . ?
C642 C643 C644 111.1(15) . . ?
C64E C644 C64C 114.5(15) . . ?
C64E C644 C643 116.4(14) . . ?
C64C C644 C643 37.0(15) . . ?
C64E C644 C645 45.0(18) . . ?
C64C C644 C645 83.1(18) . . ?
C643 C644 C645 109.0(13) . . ?
C646 C645 C644 112.3(15) . . ?
C641 C646 C645 109.7(14) . . ?
C64C C64B C641 111.7(16) . . ?
C64B C64C C644 113.6(16) . . ?
C644 C64E C64F 112.0(16) . . ?
C64E C64F C641 113.8(16) . . ?
C651 N65 C65A 22.3(14) . . ?
C651 N65 P61 130.3(16) . . ?
C65A N65 P61 116.9(13) . . ?
N65 C651 C652 111.8(17) . . ?
N65 C651 C656 111.6(17) . . ?
C652 C651 C656 112.2(18) . . ?
C653 C652 C651 110.4(17) . . ?
C652 C653 C654 110.8(19) . . ?
C655 C654 C653 110.2(18) . . ?
C654 C655 C656 111.7(18) . . ?
C655 C656 C651 109.9(16) . . ?
N65 C65A C65F 112.0(16) . . ?
N65 C65A C65B 113.2(16) . . ?
C65F C65A C65B 109.5(15) . . ?
C65C C65B C65A 109.6(15) . . ?
C65B C65C C65D 110.9(17) . . ?
C65E C65D C65C 110.7(17) . . ?
C65F C65E C65D 112.3(17) . . ?
C65E C65F C65A 112.6(16) . . ?
C661 N66 P62 129.0(10) . . ?
N66 C661 C662 109.6(11) . . ?
N66 C661 C666 111.2(11) . . ?
C662 C661 C666 111.5(11) . . ?
C661 C662 C663 112.5(12) . . ?
C664 C663 C662 113.3(12) . . ?
C665 C664 C663 111.0(12) . . ?
C664 C665 C666 112.9(13) . . ?
C665 C666 C661 111.2(11) . . ?
C671 N67 P62 127.1(11) . . ?
N67 C671 C672 111.2(11) . . ?
N67 C671 C676 110.3(11) . . ?
C672 C671 C676 111.3(12) . . ?
C673 C672 C671 110.7(12) . . ?
C672 C673 C674 110.8(13) . . ?
C675 C674 C673 111.0(13) . . ?
C676 C675 C674 112.5(13) . . ?
C675 C676 C671 112.7(12) . . ?
Cl1A C100 Cl1B 99.9(10) . . ?
Cl1A C100 Cl1C 96.5(10) . . ?
Cl1B C100 Cl1C 93.4(10) . . ?
Cl2A C200 Cl2C 108.4(8) . . ?
Cl2A C200 Cl2B 105.2(8) . . ?
Cl2C C200 Cl2B 105.4(8) . . ?
Cl3A C300 Cl3C 95.3(13) . . ?
Cl3A C300 Cl3B 98.7(12) . . ?
Cl3C C300 Cl3B 94.5(12) . . ?
Cl4B C400 Cl4C 94.5(12) . . ?
Cl4B C400 Cl4A 97.5(11) . . ?
Cl4C C400 Cl4A 99.7(12) . . ?
Cl5B C500 Cl5A 107.2(14) . . ?
Cl5B C500 Cl5C 93.5(13) . . ?
Cl5A C500 Cl5C 96.2(14) . . ?
Cl5C Cl5C C500 114(3) 2_676 . ?
Cl5X C50' Cl5Y 101.7(13) . . ?
Cl5X C50' Cl5Z 95.3(10) . . ?
Cl5Y C50' Cl5Z 94.7(12) . . ?
Cl6B C600 Cl6A 96.1(12) . . ?
Cl6B C600 Cl6C 96.4(13) . . ?
Cl6A C600 Cl6C 98.8(13) . . ?

_diffrn_measured_fraction_theta_max 0.958
_diffrn_reflns_theta_full        20.82
_diffrn_measured_fraction_theta_full 0.958
_refine_diff_density_max         1.276
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.105

#===END

data_5
_database_code_depnum_ccdc_archive 'CCDC 280846'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H78 Br2 N9 P3'
_chemical_formula_weight         961.86

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   49.929(6)
_cell_length_b                   15.2205(17)
_cell_length_c                   30.940(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 118.633(2)
_cell_angle_gamma                90.00
_cell_volume                     20637(4)
_cell_formula_units_Z            16
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8128
_exptl_absorpt_coefficient_mu    1.701
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34673
_diffrn_reflns_av_R_equivalents  0.0825
_diffrn_reflns_av_sigmaI/netI    0.1010
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         4.09
_diffrn_reflns_theta_max         20.82
_reflns_number_total             10705
_reflns_number_gt                6644
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
Restraints - 1666 SAME restraints applied to atom positions of all 4
cinnamyl groups and 12 iso-butyl groups, 669 SIMU restraints applied to
all non-H atoms.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1340P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10705
_refine_ls_number_parameters     1000
_refine_ls_number_restraints     2335
_refine_ls_R_factor_all          0.1579
_refine_ls_R_factor_gt           0.1063
_refine_ls_wR_factor_ref         0.3097
_refine_ls_wR_factor_gt          0.2849
_refine_ls_goodness_of_fit_ref   1.438
_refine_ls_restrained_S_all      1.409
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.86249(3) 0.28191(8) 0.51299(5) 0.0603(5) Uani 1 1 d . . .
Br2 Br 0.85438(4) 0.22589(9) 0.03332(5) 0.0776(6) Uani 1 1 d . . .
Br3 Br 0.85083(5) 0.24495(10) 0.26788(6) 0.0970(7) Uani 1 1 d . . .
Br4 Br 1.0000 -0.0128(2) 0.2500 0.1227(11) Uani 1 2 d S A 1
Br5 Br 0.99608(16) 0.5354(4) 0.5012(4) 0.163(3) Uani 0.50 1 d P B -2
P11 P 0.90972(8) 0.0357(3) 0.16593(13) 0.0633(11) Uani 1 1 d U . .
P12 P 0.84816(7) 0.0868(2) 0.15078(11) 0.0508(9) Uani 1 1 d U . .
P13 P 0.85175(7) -0.03387(19) 0.08586(11) 0.0408(8) Uani 1 1 d U . .
N11 N 0.88915(19) -0.0101(6) 0.1120(3) 0.045(2) Uani 1 1 d U . .
C111 C 0.9075(3) -0.0595(9) 0.0926(4) 0.063(4) Uani 1 1 d DU . .
H11A H 0.9291 -0.0606 0.1187 0.076 Uiso 1 1 calc R . .
H11B H 0.9002 -0.1210 0.0861 0.076 Uiso 1 1 calc R . .
C112 C 0.9062(3) -0.0230(9) 0.0473(5) 0.072(4) Uani 1 1 d DU . .
H112 H 0.9112 0.0373 0.0478 0.086 Uiso 1 1 calc R . .
C113 C 0.8988(3) -0.0656(9) 0.0070(5) 0.070(4) Uani 1 1 d DU . .
H113 H 0.8934 -0.1254 0.0071 0.084 Uiso 1 1 calc R . .
C114 C 0.8977(4) -0.0354(9) -0.0383(5) 0.090(5) Uani 1 1 d DU . .
C115 C 0.8843(4) -0.0864(10) -0.0803(5) 0.101(5) Uani 1 1 d DU . .
H115 H 0.8762 -0.1418 -0.0784 0.121 Uiso 1 1 calc R . .
C116 C 0.8820(6) -0.0624(13) -0.1242(6) 0.155(8) Uani 1 1 d DU . .
H116 H 0.8716 -0.0981 -0.1526 0.186 Uiso 1 1 calc R . .
C117 C 0.8952(7) 0.0158(15) -0.1256(8) 0.195(9) Uani 1 1 d DU . .
H117 H 0.8956 0.0325 -0.1549 0.234 Uiso 1 1 calc R . .
C118 C 0.9078(7) 0.0697(13) -0.0855(7) 0.188(9) Uani 1 1 d DU . .
H118 H 0.9154 0.1257 -0.0877 0.225 Uiso 1 1 calc R . .
C119 C 0.9092(5) 0.0437(10) -0.0430(6) 0.138(7) Uani 1 1 d DU . .
H119 H 0.9186 0.0814 -0.0152 0.166 Uiso 1 1 calc R . .
N12 N 0.8862(2) 0.0988(6) 0.1743(3) 0.058(3) Uani 1 1 d U . .
C121 C 0.9007(3) 0.1705(9) 0.2150(4) 0.076(4) Uani 1 1 d DU . .
H12A H 0.9092 0.2178 0.2033 0.091 Uiso 1 1 calc R . .
H12B H 0.8847 0.1965 0.2211 0.091 Uiso 1 1 calc R . .
C122 C 0.9253(5) 0.1349(11) 0.2619(5) 0.140(7) Uani 1 1 d DU . .
H122 H 0.9402 0.1049 0.2568 0.168 Uiso 1 1 calc R . .
C123 C 0.9317(5) 0.1333(14) 0.3047(6) 0.172(9) Uani 1 1 d DU . .
H123 H 0.9166 0.1627 0.3096 0.206 Uiso 1 1 calc R . .
C124 C 0.9555(5) 0.0998(13) 0.3506(5) 0.145(8) Uani 1 1 d DU . .
C125 C 0.9790(5) 0.0458(14) 0.3555(6) 0.154(8) Uani 1 1 d DU . .
H125 H 0.9807 0.0313 0.3271 0.185 Uiso 1 1 calc R . .
C126 C 0.9995(5) 0.0129(16) 0.3999(8) 0.162(8) Uani 1 1 d DU . .
H126 H 1.0135 -0.0312 0.4017 0.195 Uiso 1 1 calc R . .
C127 C 1.0003(6) 0.0432(18) 0.4422(8) 0.188(10) Uani 1 1 d DU . .
H127 H 1.0153 0.0225 0.4735 0.226 Uiso 1 1 calc R . .
C128 C 0.9790(6) 0.104(2) 0.4388(6) 0.206(11) Uani 1 1 d DU . .
H128 H 0.9804 0.1305 0.4676 0.247 Uiso 1 1 calc R . .
C129 C 0.9558(6) 0.1257(17) 0.3935(7) 0.186(9) Uani 1 1 d DU . .
H129 H 0.9393 0.1599 0.3914 0.224 Uiso 1 1 calc R . .
N13 N 0.8401(2) -0.0036(6) 0.1223(3) 0.043(2) Uani 1 1 d U . .
N14 N 0.9373(3) 0.0884(8) 0.1667(4) 0.091(4) Uani 1 1 d DU D .
H14 H 0.9560 0.0755 0.1894 0.109 Uiso 1 1 calc R . .
C141 C 0.9328(3) 0.1570(10) 0.1316(5) 0.106(6) Uani 1 1 d DU . .
H14A H 0.9282 0.2123 0.1436 0.127 Uiso 1 1 calc R C 1
H14B H 0.9147 0.1420 0.1000 0.127 Uiso 1 1 calc R C 1
C142 C 0.9586(5) 0.1732(17) 0.1220(8) 0.109(10) Uiso 0.58(2) 1 d PDU D 1
H142 H 0.9642 0.1167 0.1118 0.131 Uiso 0.58(2) 1 calc PR D 1
C143 C 0.9496(7) 0.240(2) 0.0808(10) 0.125(12) Uiso 0.58(2) 1 d PDU D 1
H14C H 0.9669 0.2501 0.0748 0.188 Uiso 0.58(2) 1 calc PR D 1
H14D H 0.9437 0.2949 0.0901 0.188 Uiso 0.58(2) 1 calc PR D 1
H14E H 0.9323 0.2168 0.0507 0.188 Uiso 0.58(2) 1 calc PR D 1
C144 C 0.9857(5) 0.205(2) 0.1696(9) 0.137(14) Uiso 0.58(2) 1 d PDU D 1
H14F H 1.0032 0.2142 0.1641 0.206 Uiso 0.58(2) 1 calc PR D 1
H14G H 0.9908 0.1601 0.1953 0.206 Uiso 0.58(2) 1 calc PR D 1
H14H H 0.9804 0.2598 0.1800 0.206 Uiso 0.58(2) 1 calc PR D 1
C14B C 0.9589(7) 0.2191(17) 0.1514(11) 0.108(12) Uiso 0.42(2) 1 d PDU D 2
H14I H 0.9781 0.1834 0.1675 0.130 Uiso 0.42(2) 1 calc PR D 2
C14C C 0.9588(11) 0.279(3) 0.1901(15) 0.17(2) Uiso 0.42(2) 1 d PDU D 2
H14J H 0.9762 0.3195 0.2018 0.253 Uiso 0.42(2) 1 calc PR D 2
H14K H 0.9604 0.2442 0.2178 0.253 Uiso 0.42(2) 1 calc PR D 2
H14L H 0.9398 0.3132 0.1759 0.253 Uiso 0.42(2) 1 calc PR D 2
C14D C 0.9602(11) 0.273(3) 0.1115(16) 0.143(19) Uiso 0.42(2) 1 d PDU D 2
H14M H 0.9780 0.3124 0.1263 0.214 Uiso 0.42(2) 1 calc PR D 2
H14N H 0.9416 0.3085 0.0945 0.214 Uiso 0.42(2) 1 calc PR D 2
H14O H 0.9620 0.2342 0.0878 0.214 Uiso 0.42(2) 1 calc PR D 2
N15 N 0.9267(3) -0.0395(7) 0.2100(4) 0.084(4) Uani 1 1 d DU . .
H15 H 0.9464 -0.0487 0.2221 0.101 Uiso 1 1 calc R . .
C151 C 0.9102(4) -0.0901(10) 0.2290(6) 0.109(6) Uani 1 1 d DU . .
H15A H 0.8887 -0.0930 0.2027 0.131 Uiso 1 1 calc R . .
H15B H 0.9103 -0.0558 0.2564 0.131 Uiso 1 1 calc R . .
C152 C 0.9195(5) -0.1790(12) 0.2469(9) 0.230(14) Uani 1 1 d DU . .
H152 H 0.9181 -0.2178 0.2198 0.276 Uiso 1 1 calc R . .
C153 C 0.8970(6) -0.211(2) 0.2655(12) 0.270(17) Uani 1 1 d DU . .
H15C H 0.9017 -0.2721 0.2766 0.405 Uiso 1 1 calc R . .
H15D H 0.8760 -0.2070 0.2386 0.405 Uiso 1 1 calc R . .
H15E H 0.8994 -0.1740 0.2930 0.405 Uiso 1 1 calc R . .
C154 C 0.9518(5) -0.1803(18) 0.2903(10) 0.229(14) Uani 1 1 d DU . .
H15F H 0.9579 -0.2411 0.3006 0.344 Uiso 1 1 calc R . .
H15G H 0.9523 -0.1469 0.3177 0.344 Uiso 1 1 calc R . .
H15H H 0.9659 -0.1536 0.2804 0.344 Uiso 1 1 calc R . .
N16 N 0.8341(2) 0.1783(6) 0.1215(4) 0.061(3) Uani 1 1 d DU F .
H16 H 0.8463 0.2213 0.1230 0.074 Uiso 1 1 calc R . .
C161 C 0.8006(3) 0.1883(10) 0.0923(6) 0.106(5) Uani 1 1 d DU . .
H16A H 0.7956 0.2069 0.0586 0.127 Uiso 1 1 calc R E 1
H16B H 0.7912 0.1300 0.0896 0.127 Uiso 1 1 calc R E 1
C162 C 0.7865(5) 0.2501(16) 0.1112(12) 0.138(12) Uiso 0.58(3) 1 d PDU F 1
H162 H 0.7894 0.2260 0.1432 0.165 Uiso 0.58(3) 1 calc PR F 1
C163 C 0.8023(7) 0.3389(16) 0.1222(14) 0.128(15) Uiso 0.58(3) 1 d PDU F 1
H16C H 0.7926 0.3786 0.1355 0.191 Uiso 0.58(3) 1 calc PR F 1
H16D H 0.8006 0.3638 0.0918 0.191 Uiso 0.58(3) 1 calc PR F 1
H16E H 0.8239 0.3317 0.1464 0.191 Uiso 0.58(3) 1 calc PR F 1
C164 C 0.7524(5) 0.259(2) 0.0776(15) 0.138(14) Uiso 0.58(3) 1 d PDU F 1
H16F H 0.7440 0.3013 0.0919 0.207 Uiso 0.58(3) 1 calc PR F 1
H16G H 0.7426 0.2021 0.0738 0.207 Uiso 0.58(3) 1 calc PR F 1
H16H H 0.7487 0.2806 0.0453 0.207 Uiso 0.58(3) 1 calc PR F 1
C16B C 0.7889(6) 0.2773(15) 0.0867(10) 0.100(12) Uiso 0.42(3) 1 d PDU F 2
H16I H 0.7988 0.3121 0.0709 0.120 Uiso 0.42(3) 1 calc PR F 2
C16C C 0.7546(7) 0.281(3) 0.0519(16) 0.15(2) Uiso 0.42(3) 1 d PDU F 2
H16J H 0.7477 0.3421 0.0481 0.218 Uiso 0.42(3) 1 calc PR F 2
H16K H 0.7440 0.2461 0.0656 0.218 Uiso 0.42(3) 1 calc PR F 2
H16L H 0.7502 0.2572 0.0198 0.218 Uiso 0.42(3) 1 calc PR F 2
C16D C 0.7970(8) 0.322(2) 0.1351(11) 0.082(14) Uiso 0.42(3) 1 d PDU F 2
H16M H 0.7895 0.3827 0.1289 0.124 Uiso 0.42(3) 1 calc PR F 2
H16N H 0.8192 0.3220 0.1561 0.124 Uiso 0.42(3) 1 calc PR F 2
H16O H 0.7874 0.2903 0.1518 0.124 Uiso 0.42(3) 1 calc PR F 2
N17 N 0.8366(2) 0.0821(7) 0.1912(4) 0.066(3) Uani 1 1 d DU . .
H17 H 0.8309 0.1320 0.1987 0.079 Uiso 1 1 calc R . .
C171 C 0.8345(3) 0.0044(9) 0.2163(5) 0.085(4) Uani 1 1 d DU . .
H17A H 0.8526 0.0017 0.2495 0.103 Uiso 1 1 calc R . .
H17B H 0.8349 -0.0483 0.1978 0.103 Uiso 1 1 calc R . .
C172 C 0.8065(4) 0.0027(12) 0.2213(6) 0.116(6) Uani 1 1 d DU . .
H172 H 0.8048 0.0601 0.2356 0.139 Uiso 1 1 calc R . .
C173 C 0.8087(6) -0.0693(17) 0.2563(9) 0.232(13) Uani 1 1 d DU . .
H17C H 0.7898 -0.0718 0.2583 0.348 Uiso 1 1 calc R . .
H17D H 0.8259 -0.0572 0.2890 0.348 Uiso 1 1 calc R . .
H17E H 0.8120 -0.1257 0.2443 0.348 Uiso 1 1 calc R . .
C174 C 0.7792(4) -0.0067(15) 0.1715(7) 0.161(9) Uani 1 1 d DU . .
H17F H 0.7606 -0.0089 0.1749 0.242 Uiso 1 1 calc R . .
H17G H 0.7809 -0.0610 0.1560 0.242 Uiso 1 1 calc R . .
H17H H 0.7781 0.0437 0.1510 0.242 Uiso 1 1 calc R . .
N18 N 0.83872(18) 0.0113(6) 0.0325(3) 0.040(2) Uani 1 1 d DU . .
H18 H 0.8510 0.0426 0.0256 0.048 Uiso 1 1 calc R . .
C181 C 0.8066(2) 0.0010(9) -0.0051(3) 0.057(3) Uani 1 1 d DU . .
H18A H 0.7966 0.0594 -0.0118 0.068 Uiso 1 1 calc R . .
H18B H 0.7963 -0.0367 0.0086 0.068 Uiso 1 1 calc R . .
C182 C 0.8015(3) -0.0376(9) -0.0525(4) 0.076(4) Uani 1 1 d DU . .
H182 H 0.8121 -0.0957 -0.0451 0.091 Uiso 1 1 calc R . .
C183 C 0.7678(3) -0.0538(11) -0.0869(5) 0.111(6) Uani 1 1 d DU . .
H18C H 0.7653 -0.0803 -0.1175 0.167 Uiso 1 1 calc R . .
H18D H 0.7568 0.0021 -0.0943 0.167 Uiso 1 1 calc R . .
H18E H 0.7597 -0.0936 -0.0711 0.167 Uiso 1 1 calc R . .
C184 C 0.8150(4) 0.0195(11) -0.0774(5) 0.104(6) Uani 1 1 d DU . .
H18F H 0.8117 -0.0087 -0.1081 0.156 Uiso 1 1 calc R . .
H18G H 0.8369 0.0269 -0.0555 0.156 Uiso 1 1 calc R . .
H18H H 0.8050 0.0771 -0.0849 0.156 Uiso 1 1 calc R . .
N19 N 0.8441(2) -0.1367(6) 0.0756(3) 0.048(2) Uani 1 1 d DU . .
H19 H 0.8417 -0.1580 0.0475 0.058 Uiso 1 1 calc R . .
C191 C 0.8409(3) -0.1976(8) 0.1094(4) 0.066(4) Uani 1 1 d DU . .
H19A H 0.8542 -0.1774 0.1436 0.079 Uiso 1 1 calc R . .
H19B H 0.8482 -0.2562 0.1059 0.079 Uiso 1 1 calc R . .
C192 C 0.8096(4) -0.2071(12) 0.1021(6) 0.111(6) Uani 1 1 d DU . .
H192 H 0.8035 -0.1473 0.1076 0.134 Uiso 1 1 calc R . .
C193 C 0.7858(4) -0.2338(13) 0.0520(6) 0.135(7) Uani 1 1 d DU . .
H19C H 0.7659 -0.2355 0.0508 0.202 Uiso 1 1 calc R . .
H19D H 0.7907 -0.2923 0.0443 0.202 Uiso 1 1 calc R . .
H19E H 0.7852 -0.1914 0.0277 0.202 Uiso 1 1 calc R . .
C194 C 0.8071(5) -0.2661(14) 0.1391(7) 0.159(9) Uani 1 1 d DU . .
H19F H 0.8221 -0.2481 0.1724 0.238 Uiso 1 1 calc R . .
H19G H 0.8110 -0.3270 0.1335 0.238 Uiso 1 1 calc R . .
H19H H 0.7865 -0.2617 0.1353 0.238 Uiso 1 1 calc R . .
P22 P 0.84926(8) 0.5312(2) 0.44755(12) 0.0492(9) Uani 1 1 d U G .
P23 P 0.84831(7) 0.4042(2) 0.38014(11) 0.0457(9) Uani 1 1 d U G .
N21 N 0.8862(2) 0.3972(6) 0.4151(3) 0.046(2) Uani 1 1 d U . .
C211 C 0.9020(3) 0.3306(9) 0.3999(5) 0.065(4) Uani 1 1 d DU G .
H21A H 0.9178 0.3013 0.4299 0.078 Uiso 1 1 calc R . .
H21B H 0.8869 0.2854 0.3798 0.078 Uiso 1 1 calc R . .
C212 C 0.9169(3) 0.3636(10) 0.3715(6) 0.093(5) Uani 1 1 d DU . .
H212 H 0.9032 0.3830 0.3391 0.111 Uiso 1 1 calc R G .
C213 C 0.9451(4) 0.3702(13) 0.3835(7) 0.138(7) Uani 1 1 d DU G .
H213 H 0.9588 0.3549 0.4167 0.166 Uiso 1 1 calc R . .
C214 C 0.9597(4) 0.3973(15) 0.3545(7) 0.144(7) Uani 1 1 d DU . .
C215 C 0.9879(5) 0.4353(18) 0.3780(7) 0.187(9) Uani 1 1 d DU G .
H215 H 0.9975 0.4442 0.4126 0.225 Uiso 1 1 calc R . .
C216 C 1.0026(5) 0.460(2) 0.3529(9) 0.216(10) Uani 1 1 d DU . .
H216 H 1.0231 0.4800 0.3704 0.259 Uiso 1 1 calc R G .
C217 C 0.9881(6) 0.458(2) 0.3026(9) 0.204(10) Uani 1 1 d DU G .
H217 H 0.9976 0.4808 0.2848 0.245 Uiso 1 1 calc R . .
C218 C 0.9595(6) 0.421(2) 0.2784(8) 0.208(10) Uani 1 1 d DU . .
H218 H 0.9500 0.4115 0.2439 0.249 Uiso 1 1 calc R G .
C219 C 0.9450(5) 0.3987(19) 0.3046(7) 0.184(9) Uani 1 1 d DU G .
H219 H 0.9240 0.3836 0.2873 0.220 Uiso 1 1 calc R . .
N22 N 0.8869(2) 0.5101(6) 0.4794(3) 0.051(3) Uani 1 1 d U . .
C221 C 0.9042(3) 0.5607(10) 0.5289(4) 0.079(4) Uani 1 1 d DU G .
H22A H 0.9260 0.5647 0.5377 0.095 Uiso 1 1 calc R . .
H22B H 0.8960 0.6212 0.5243 0.095 Uiso 1 1 calc R . .
C222 C 0.9018(3) 0.5190(10) 0.5703(5) 0.083(4) Uani 1 1 d DU . .
H222 H 0.9051 0.4574 0.5749 0.099 Uiso 1 1 calc R G .
C223 C 0.8955(3) 0.5616(10) 0.6004(5) 0.085(4) Uani 1 1 d DU G .
H223 H 0.8919 0.6226 0.5936 0.102 Uiso 1 1 calc R . .
C224 C 0.8930(4) 0.5319(10) 0.6424(6) 0.096(5) Uani 1 1 d DU . .
C225 C 0.9010(5) 0.4470(12) 0.6603(7) 0.145(7) Uani 1 1 d DU G .
H225 H 0.9087 0.4082 0.6449 0.174 Uiso 1 1 calc R . .
C226 C 0.8980(6) 0.4182(13) 0.6992(8) 0.169(8) Uani 1 1 d DU . .
H226 H 0.9039 0.3599 0.7110 0.202 Uiso 1 1 calc R G .
C227 C 0.8867(6) 0.4729(14) 0.7216(8) 0.157(8) Uani 1 1 d DU G .
H227 H 0.8848 0.4527 0.7491 0.188 Uiso 1 1 calc R . .
C228 C 0.8780(5) 0.5564(13) 0.7045(7) 0.124(6) Uani 1 1 d DU . .
H228 H 0.8702 0.5951 0.7199 0.149 Uiso 1 1 calc R G .
C229 C 0.8807(4) 0.5823(10) 0.6651(6) 0.108(5) Uani 1 1 d DU G .
H229 H 0.8737 0.6393 0.6523 0.130 Uiso 1 1 calc R . .
N23 N 0.8377(2) 0.4909(6) 0.3944(3) 0.051(3) Uani 1 1 d U . .
P21 P 0.90968(17) 0.4431(6) 0.4690(3) 0.055(3) Uiso 0.503(11) 1 d PDU G 1
N24 N 0.9340(4) 0.4991(13) 0.4607(7) 0.070(6) Uiso 0.503(11) 1 d PDU G 1
H24 H 0.9536 0.4895 0.4796 0.084 Uiso 0.503(11) 1 calc PR G 1
C241 C 0.9242(6) 0.5658(15) 0.4221(9) 0.089(11) Uiso 0.503(11) 1 d PDU G 1
H24A H 0.9032 0.5844 0.4132 0.107 Uiso 0.503(11) 1 calc PR G 1
H24B H 0.9235 0.5390 0.3924 0.107 Uiso 0.503(11) 1 calc PR G 1
C242 C 0.9438(7) 0.6445(15) 0.4356(10) 0.135(13) Uiso 0.503(11) 1 d PDU G 1
H242 H 0.9653 0.6226 0.4509 0.161 Uiso 0.503(11) 1 calc PR G 1
C243 C 0.9418(8) 0.701(2) 0.4740(11) 0.127(13) Uiso 0.503(11) 1 d PDU G 1
H24C H 0.9559 0.7510 0.4822 0.190 Uiso 0.503(11) 1 calc PR G 1
H24D H 0.9473 0.6666 0.5037 0.190 Uiso 0.503(11) 1 calc PR G 1
H24E H 0.9209 0.7236 0.4610 0.190 Uiso 0.503(11) 1 calc PR G 1
C244 C 0.9390(7) 0.6997(18) 0.3916(9) 0.093(10) Uiso 0.503(11) 1 d PDU G 1
H24F H 0.9534 0.7491 0.4028 0.140 Uiso 0.503(11) 1 calc PR G 1
H24G H 0.9181 0.7222 0.3750 0.140 Uiso 0.503(11) 1 calc PR G 1
H24H H 0.9425 0.6635 0.3686 0.140 Uiso 0.503(11) 1 calc PR G 1
N25 N 0.9269(5) 0.3747(14) 0.5127(7) 0.072(7) Uiso 0.503(11) 1 d PDU G 1
H25 H 0.9168 0.3253 0.5086 0.086 Uiso 0.503(11) 1 calc PR G 1
C251 C 0.9555(7) 0.3770(19) 0.5576(10) 0.163(14) Uiso 0.503(11) 1 d PDU G 1
H25A H 0.9512 0.3967 0.5842 0.196 Uiso 0.503(11) 1 calc PR G 1
H25B H 0.9682 0.4228 0.5538 0.196 Uiso 0.503(11) 1 calc PR G 1
C252 C 0.9739(7) 0.297(2) 0.5747(12) 0.194(17) Uiso 0.503(11) 1 d PDU G 1
H252 H 0.9946 0.3138 0.6015 0.233 Uiso 0.503(11) 1 calc PR G 1
C253 C 0.9778(11) 0.253(3) 0.5342(16) 0.18(2) Uiso 0.503(11) 1 d PDU G 1
H25C H 0.9903 0.2000 0.5472 0.275 Uiso 0.503(11) 1 calc PR G 1
H25D H 0.9879 0.2937 0.5220 0.275 Uiso 0.503(11) 1 calc PR G 1
H25E H 0.9578 0.2369 0.5071 0.275 Uiso 0.503(11) 1 calc PR G 1
C254 C 0.9608(10) 0.229(3) 0.5954(15) 0.138(17) Uiso 0.503(11) 1 d PDU G 1
H25F H 0.9740 0.1767 0.6057 0.207 Uiso 0.503(11) 1 calc PR G 1
H25G H 0.9403 0.2124 0.5701 0.207 Uiso 0.503(11) 1 calc PR G 1
H25H H 0.9599 0.2536 0.6239 0.207 Uiso 0.503(11) 1 calc PR G 1
P21' P 0.90810(16) 0.4740(6) 0.4562(3) 0.052(3) Uiso 0.497(11) 1 d PDU G 2
N24' N 0.9220(4) 0.5499(12) 0.4358(8) 0.058(6) Uiso 0.497(11) 1 d PDU G 2
H24' H 0.9419 0.5523 0.4478 0.070 Uiso 0.497(11) 1 calc PR G 2
C24A C 0.9036(6) 0.6129(19) 0.3992(10) 0.106(11) Uiso 0.497(11) 1 d PDU G 2
H24I H 0.8944 0.6499 0.4150 0.127 Uiso 0.497(11) 1 calc PR G 2
H24J H 0.8866 0.5789 0.3733 0.127 Uiso 0.497(11) 1 calc PR G 2
C24B C 0.9132(7) 0.673(2) 0.3733(11) 0.168(17) Uiso 0.497(11) 1 d PDU G 2
H24K H 0.9221 0.7257 0.3952 0.202 Uiso 0.497(11) 1 calc PR G 2
C24C C 0.8875(7) 0.707(2) 0.3252(11) 0.137(15) Uiso 0.497(11) 1 d PDU G 2
H24L H 0.8956 0.7481 0.3101 0.205 Uiso 0.497(11) 1 calc PR G 2
H24M H 0.8724 0.7371 0.3316 0.205 Uiso 0.497(11) 1 calc PR G 2
H24N H 0.8778 0.6574 0.3029 0.205 Uiso 0.497(11) 1 calc PR G 2
C24D C 0.9381(8) 0.636(3) 0.3638(16) 0.19(2) Uiso 0.497(11) 1 d PDU G 2
H24O H 0.9444 0.6808 0.3476 0.290 Uiso 0.497(11) 1 calc PR G 2
H24P H 0.9303 0.5845 0.3424 0.290 Uiso 0.497(11) 1 calc PR G 2
H24Q H 0.9557 0.6193 0.3951 0.290 Uiso 0.497(11) 1 calc PR G 2
N25' N 0.9370(4) 0.4246(12) 0.4992(6) 0.055(6) Uiso 0.497(11) 1 d PDU G 2
H25' H 0.9553 0.4454 0.5076 0.066 Uiso 0.497(11) 1 calc PR G 2
C25A C 0.9349(6) 0.3479(19) 0.5252(10) 0.090(10) Uiso 0.497(11) 1 d PDU G 2
H25I H 0.9223 0.3040 0.5000 0.108 Uiso 0.497(11) 1 calc PR G 2
H25J H 0.9233 0.3656 0.5424 0.108 Uiso 0.497(11) 1 calc PR G 2
C25B C 0.9623(8) 0.303(2) 0.5613(12) 0.180(15) Uiso 0.497(11) 1 d PDU G 2
H25K H 0.9663 0.2515 0.5449 0.216 Uiso 0.497(11) 1 calc PR G 2
C25C C 0.9904(8) 0.361(4) 0.5837(19) 0.28(3) Uiso 0.497(11) 1 d PDU G 2
H25L H 1.0081 0.3264 0.6066 0.415 Uiso 0.497(11) 1 calc PR G 2
H25M H 0.9871 0.4095 0.6014 0.415 Uiso 0.497(11) 1 calc PR G 2
H25N H 0.9940 0.3845 0.5574 0.415 Uiso 0.497(11) 1 calc PR G 2
C25D C 0.9571(8) 0.268(3) 0.6033(11) 0.105(12) Uiso 0.497(11) 1 d PDU G 2
H25O H 0.9748 0.2340 0.6263 0.157 Uiso 0.497(11) 1 calc PR G 2
H25P H 0.9388 0.2313 0.5897 0.157 Uiso 0.497(11) 1 calc PR G 2
H25Q H 0.9543 0.3183 0.6208 0.157 Uiso 0.497(11) 1 calc PR G 2
N26 N 0.8404(2) 0.6326(6) 0.4411(4) 0.069(3) Uani 1 1 d DU . .
H26 H 0.8368 0.6559 0.4639 0.082 Uiso 1 1 calc R G .
C261 C 0.8374(3) 0.6917(8) 0.4018(5) 0.085(4) Uani 1 1 d DU G .
H26A H 0.8408 0.6575 0.3777 0.102 Uiso 1 1 calc R . .
H26B H 0.8536 0.7367 0.4162 0.102 Uiso 1 1 calc R . .
C262 C 0.8078(4) 0.7365(11) 0.3753(6) 0.113(6) Uani 1 1 d DU . .
H262 H 0.8043 0.7693 0.4002 0.136 Uiso 1 1 calc R G .
C263 C 0.7817(4) 0.6718(14) 0.3496(8) 0.169(9) Uani 1 1 d DU G .
H26C H 0.7625 0.7040 0.3321 0.253 Uiso 1 1 calc R . .
H26D H 0.7809 0.6327 0.3740 0.253 Uiso 1 1 calc R . .
H26E H 0.7851 0.6369 0.3259 0.253 Uiso 1 1 calc R . .
C264 C 0.8068(5) 0.8020(11) 0.3381(7) 0.171(10) Uani 1 1 d DU G .
H26F H 0.7866 0.8293 0.3215 0.256 Uiso 1 1 calc R . .
H26G H 0.8108 0.7719 0.3138 0.256 Uiso 1 1 calc R . .
H26H H 0.8223 0.8473 0.3549 0.256 Uiso 1 1 calc R . .
N27 N 0.8363(2) 0.4942(7) 0.4825(4) 0.064(3) Uani 1 1 d DU . .
H27 H 0.8485 0.4635 0.5087 0.076 Uiso 1 1 calc R G .
C271 C 0.8049(3) 0.5095(12) 0.4722(6) 0.113(6) Uani 1 1 d DU G .
H27A H 0.8020 0.5736 0.4738 0.135 Uiso 1 1 calc R . .
H27B H 0.7910 0.4904 0.4381 0.135 Uiso 1 1 calc R . .
C272 C 0.7955(4) 0.4664(16) 0.5045(7) 0.177(9) Uani 1 1 d DU . .
H272 H 0.7963 0.4015 0.5000 0.212 Uiso 1 1 calc R G .
C273 C 0.8170(4) 0.4872(16) 0.5579(6) 0.151(8) Uani 1 1 d DU G .
H27C H 0.8103 0.4561 0.5789 0.226 Uiso 1 1 calc R . .
H27D H 0.8169 0.5507 0.5633 0.226 Uiso 1 1 calc R . .
H27E H 0.8377 0.4684 0.5663 0.226 Uiso 1 1 calc R . .
C274 C 0.7626(4) 0.4906(17) 0.4903(8) 0.179(10) Uani 1 1 d DU G .
H27F H 0.7564 0.4597 0.5119 0.268 Uiso 1 1 calc R . .
H27G H 0.7491 0.4736 0.4560 0.268 Uiso 1 1 calc R . .
H27H H 0.7611 0.5542 0.4939 0.268 Uiso 1 1 calc R . .
N28 N 0.8371(2) 0.4059(6) 0.3225(3) 0.050(3) Uani 1 1 d DU . .
H28 H 0.8325 0.3553 0.3068 0.060 Uiso 1 1 calc R G .
C281 C 0.8340(3) 0.4843(8) 0.2938(4) 0.068(4) Uani 1 1 d DU G .
H28A H 0.8534 0.4943 0.2932 0.081 Uiso 1 1 calc R . .
H28B H 0.8307 0.5353 0.3106 0.081 Uiso 1 1 calc R . .
C282 C 0.8091(3) 0.4812(10) 0.2430(5) 0.101(5) Uani 1 1 d DU . .
H282 H 0.8136 0.4317 0.2263 0.121 Uiso 1 1 calc R G .
C283 C 0.8088(4) 0.5645(12) 0.2162(6) 0.142(8) Uani 1 1 d DU G .
H28C H 0.7925 0.5610 0.1820 0.213 Uiso 1 1 calc R . .
H28D H 0.8285 0.5715 0.2169 0.213 Uiso 1 1 calc R . .
H28E H 0.8051 0.6149 0.2324 0.213 Uiso 1 1 calc R . .
C284 C 0.7784(3) 0.4635(15) 0.2388(6) 0.157(9) Uani 1 1 d DU G .
H28F H 0.7631 0.4597 0.2039 0.235 Uiso 1 1 calc R . .
H28G H 0.7730 0.5114 0.2544 0.235 Uiso 1 1 calc R . .
H28H H 0.7790 0.4079 0.2552 0.235 Uiso 1 1 calc R . .
N29 N 0.8375(2) 0.3095(6) 0.3890(3) 0.052(3) Uani 1 1 d DU . .
H29 H 0.8496 0.2835 0.4171 0.062 Uiso 1 1 calc R G .
C291 C 0.8100(3) 0.2620(11) 0.3558(5) 0.107(6) Uani 1 1 d DU G .
H29A H 0.8096 0.2554 0.3237 0.129 Uiso 1 1 calc R . .
H29B H 0.8111 0.2024 0.3693 0.129 Uiso 1 1 calc R . .
C292 C 0.7817(3) 0.3026(12) 0.3475(5) 0.115(6) Uani 1 1 d DU . .
H292 H 0.7816 0.3649 0.3372 0.138 Uiso 1 1 calc R G .
C293 C 0.7546(4) 0.2535(13) 0.3051(6) 0.144(8) Uani 1 1 d DU G .
H29C H 0.7354 0.2824 0.2982 0.216 Uiso 1 1 calc R . .
H29D H 0.7542 0.1924 0.3148 0.216 Uiso 1 1 calc R . .
H29E H 0.7570 0.2548 0.2754 0.216 Uiso 1 1 calc R . .
C294 C 0.7795(4) 0.3028(16) 0.3954(6) 0.154(9) Uani 1 1 d DU G .
H29F H 0.7607 0.3324 0.3897 0.231 Uiso 1 1 calc R . .
H29G H 0.7971 0.3341 0.4211 0.231 Uiso 1 1 calc R . .
H29H H 0.7794 0.2422 0.4060 0.231 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.0867(10) 0.0403(8) 0.0649(9) 0.0089(7) 0.0450(8) -0.0034(7)
Br2 0.1271(14) 0.0366(8) 0.0739(10) 0.0122(7) 0.0521(10) -0.0040(9)
Br3 0.1666(18) 0.0682(11) 0.0736(11) -0.0188(9) 0.0714(12) 0.0047(11)
Br4 0.0648(16) 0.161(3) 0.110(2) 0.000 0.0161(14) 0.000
Br5 0.077(4) 0.212(9) 0.195(4) 0.060(8) 0.061(3) -0.030(6)
P11 0.054(2) 0.073(3) 0.056(2) -0.004(2) 0.0204(19) -0.006(2)
P12 0.061(2) 0.048(2) 0.0450(19) -0.0122(17) 0.0268(17) -0.0025(19)
P13 0.048(2) 0.0362(19) 0.0420(19) -0.0039(15) 0.0247(16) -0.0016(16)
N11 0.045(6) 0.052(6) 0.039(5) -0.003(5) 0.020(5) -0.003(5)
C111 0.059(8) 0.070(9) 0.074(9) 0.012(8) 0.041(7) 0.016(7)
C112 0.079(9) 0.061(10) 0.091(11) 0.002(9) 0.053(9) -0.001(8)
C113 0.087(10) 0.058(9) 0.086(10) -0.011(8) 0.058(9) -0.007(8)
C114 0.153(13) 0.062(10) 0.084(10) -0.018(8) 0.080(10) -0.035(9)
C115 0.176(15) 0.067(10) 0.075(10) 0.001(9) 0.072(11) 0.005(11)
C116 0.27(2) 0.111(15) 0.107(13) -0.012(13) 0.107(14) 0.012(16)
C117 0.36(3) 0.130(18) 0.132(16) -0.018(15) 0.146(17) -0.057(19)
C118 0.37(2) 0.110(15) 0.124(15) -0.015(13) 0.151(17) -0.078(17)
C119 0.263(19) 0.094(13) 0.121(13) -0.030(11) 0.144(14) -0.066(13)
N12 0.069(7) 0.035(6) 0.052(6) -0.022(5) 0.015(5) -0.017(5)
C121 0.086(10) 0.065(9) 0.053(8) -0.022(8) 0.015(8) -0.026(8)
C122 0.242(19) 0.073(11) 0.071(11) -0.023(11) 0.047(14) -0.033(13)
C123 0.24(2) 0.103(14) 0.100(14) -0.013(14) 0.026(16) 0.022(15)
C124 0.193(17) 0.106(14) 0.061(11) 0.024(11) 0.001(12) 0.044(13)
C125 0.21(2) 0.136(17) 0.085(13) 0.042(12) 0.046(13) 0.066(15)
C126 0.178(18) 0.19(2) 0.109(15) 0.028(16) 0.058(15) 0.039(16)
C127 0.22(2) 0.21(2) 0.110(16) 0.037(17) 0.055(17) 0.043(18)
C128 0.28(3) 0.25(3) 0.073(13) 0.038(16) 0.065(16) 0.08(2)
C129 0.24(2) 0.19(2) 0.121(16) 0.011(16) 0.081(17) 0.058(18)
N13 0.061(6) 0.038(5) 0.038(5) -0.010(5) 0.030(5) -0.003(5)
N14 0.072(8) 0.089(9) 0.090(9) 0.001(8) 0.023(7) -0.032(7)
C141 0.099(11) 0.103(12) 0.078(10) 0.010(9) 0.012(9) -0.046(10)
N15 0.078(8) 0.079(8) 0.062(7) 0.021(7) 0.005(6) 0.006(7)
C151 0.126(13) 0.096(12) 0.101(12) 0.028(10) 0.051(10) -0.033(11)
C152 0.21(2) 0.145(19) 0.22(2) 0.108(18) 0.006(19) -0.054(18)
C153 0.26(3) 0.26(3) 0.33(4) 0.17(3) 0.17(3) 0.03(3)
C154 0.18(2) 0.20(3) 0.29(3) 0.15(3) 0.09(2) 0.04(2)
N16 0.075(7) 0.041(6) 0.072(7) -0.011(6) 0.039(6) 0.006(6)
C161 0.110(12) 0.105(12) 0.113(11) 0.028(10) 0.061(10) 0.041(10)
N17 0.090(8) 0.059(7) 0.068(7) -0.020(6) 0.055(6) -0.006(6)
C171 0.115(12) 0.109(12) 0.058(9) -0.012(9) 0.062(9) 0.002(10)
C172 0.171(17) 0.123(14) 0.092(12) 0.000(11) 0.093(12) -0.036(13)
C173 0.26(3) 0.23(3) 0.24(3) -0.01(3) 0.15(3) -0.07(3)
C174 0.18(2) 0.17(2) 0.20(2) -0.024(19) 0.15(2) -0.068(18)
N18 0.045(6) 0.036(5) 0.041(5) 0.005(5) 0.021(5) 0.003(5)
C181 0.066(9) 0.060(8) 0.043(7) 0.005(7) 0.026(7) 0.001(7)
C182 0.086(10) 0.055(9) 0.062(9) 0.000(8) 0.016(8) 0.014(8)
C183 0.081(11) 0.118(15) 0.068(10) -0.035(10) -0.019(9) 0.008(10)
C184 0.145(15) 0.092(13) 0.075(11) 0.008(10) 0.053(11) 0.019(12)
N19 0.075(7) 0.033(5) 0.051(6) -0.006(5) 0.043(5) -0.001(5)
C191 0.094(10) 0.039(8) 0.069(9) -0.008(7) 0.043(8) -0.011(8)
C192 0.144(15) 0.106(13) 0.097(12) 0.002(11) 0.068(12) -0.039(12)
C193 0.112(15) 0.119(16) 0.18(2) 0.018(15) 0.075(15) -0.031(13)
C194 0.19(2) 0.16(2) 0.143(18) 0.011(16) 0.092(16) -0.064(17)
P22 0.069(2) 0.038(2) 0.049(2) -0.0065(16) 0.0348(18) -0.0012(18)
P23 0.062(2) 0.0382(19) 0.0405(19) -0.0087(15) 0.0280(17) -0.0046(17)
N21 0.055(6) 0.040(6) 0.054(6) -0.002(5) 0.035(5) 0.003(5)
C211 0.066(9) 0.063(9) 0.079(9) 0.002(8) 0.045(8) 0.012(8)
C212 0.085(11) 0.074(10) 0.138(13) 0.001(10) 0.069(11) 0.033(10)
C213 0.155(16) 0.122(15) 0.169(16) 0.008(13) 0.101(14) 0.026(14)
C214 0.137(14) 0.200(18) 0.173(16) 0.014(15) 0.137(13) 0.018(14)
C215 0.163(17) 0.28(2) 0.198(19) -0.001(18) 0.149(16) -0.042(17)
C216 0.18(2) 0.33(3) 0.19(2) 0.00(2) 0.133(18) -0.031(19)
C217 0.18(2) 0.31(3) 0.18(2) 0.04(2) 0.136(19) 0.00(2)
C218 0.19(2) 0.30(3) 0.17(2) 0.00(2) 0.121(18) 0.00(2)
C219 0.193(19) 0.27(2) 0.139(17) 0.010(18) 0.122(15) 0.001(18)
N22 0.062(6) 0.053(6) 0.045(6) -0.016(5) 0.030(5) -0.019(5)
C221 0.087(10) 0.081(10) 0.057(9) -0.025(8) 0.025(8) -0.025(9)
C222 0.113(11) 0.074(10) 0.061(9) -0.013(8) 0.042(9) -0.011(9)
C223 0.113(12) 0.072(10) 0.075(10) -0.017(9) 0.049(9) -0.019(9)
C224 0.134(12) 0.069(11) 0.097(11) 0.001(9) 0.066(10) 0.018(10)
C225 0.221(18) 0.129(16) 0.139(15) 0.014(13) 0.129(14) 0.031(15)
C226 0.29(2) 0.150(18) 0.136(15) 0.040(14) 0.156(15) 0.059(17)
C227 0.220(19) 0.157(19) 0.123(15) 0.013(15) 0.105(14) 0.038(17)
C228 0.170(16) 0.113(15) 0.106(13) 0.019(12) 0.078(12) 0.027(13)
C229 0.156(14) 0.083(12) 0.096(12) 0.003(10) 0.070(11) 0.018(11)
N23 0.059(6) 0.037(6) 0.062(6) -0.001(5) 0.032(5) -0.007(5)
N26 0.113(9) 0.040(6) 0.067(7) -0.003(6) 0.055(7) 0.004(6)
C261 0.143(13) 0.041(8) 0.082(10) 0.003(8) 0.062(10) 0.016(9)
C262 0.171(17) 0.088(13) 0.084(12) 0.030(10) 0.063(12) 0.049(13)
C263 0.16(2) 0.16(2) 0.135(18) 0.036(17) 0.029(16) 0.033(18)
C264 0.30(3) 0.099(16) 0.117(16) 0.012(13) 0.099(18) 0.046(18)
N27 0.077(7) 0.065(7) 0.073(7) 0.001(6) 0.056(6) 0.008(6)
C271 0.157(14) 0.102(12) 0.153(14) 0.019(11) 0.133(12) 0.025(11)
C272 0.132(17) 0.22(2) 0.19(2) 0.018(19) 0.080(16) 0.024(17)
C273 0.17(2) 0.18(2) 0.128(17) -0.004(16) 0.093(16) -0.012(17)
C274 0.105(15) 0.25(3) 0.24(2) 0.01(2) 0.129(17) 0.037(17)
N28 0.089(7) 0.024(5) 0.044(6) -0.004(5) 0.036(5) -0.003(5)
C281 0.086(10) 0.070(10) 0.059(8) -0.016(8) 0.045(8) -0.002(8)
C282 0.110(13) 0.088(12) 0.100(13) 0.021(10) 0.048(11) -0.009(11)
C283 0.135(16) 0.144(18) 0.106(14) 0.067(14) 0.024(12) -0.003(14)
C284 0.110(16) 0.19(2) 0.097(14) 0.045(14) -0.012(12) -0.022(15)
N29 0.061(7) 0.041(6) 0.046(6) -0.019(5) 0.019(5) -0.021(5)
C291 0.096(12) 0.115(14) 0.108(12) 0.043(11) 0.046(11) 0.000(11)
C292 0.096(13) 0.125(15) 0.112(14) 0.025(12) 0.039(11) 0.000(12)
C293 0.130(16) 0.139(18) 0.090(13) -0.008(12) -0.006(12) -0.043(14)
C294 0.125(16) 0.24(3) 0.134(17) 0.009(17) 0.095(14) 0.002(16)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P11 N14 1.582(11) . ?
P11 N12 1.631(11) . ?
P11 N11 1.638(9) . ?
P11 N15 1.668(11) . ?
P12 N13 1.578(9) . ?
P12 N17 1.611(10) . ?
P12 N16 1.626(10) . ?
P12 N12 1.686(10) . ?
P13 N13 1.567(9) . ?
P13 N19 1.606(9) . ?
P13 N18 1.611(8) . ?
P13 N11 1.681(9) . ?
N11 C111 1.514(14) . ?
C111 C112 1.481(13) . ?
C112 C113 1.291(13) . ?
C113 C114 1.453(14) . ?
C114 C119 1.372(13) . ?
C114 C115 1.380(12) . ?
C115 C116 1.355(14) . ?
C116 C117 1.373(15) . ?
C117 C118 1.365(14) . ?
C118 C119 1.341(14) . ?
N12 C121 1.559(14) . ?
C121 C122 1.482(15) . ?
C122 C123 1.205(15) . ?
C123 C124 1.440(15) . ?
C124 C129 1.377(14) . ?
C124 C125 1.377(14) . ?
C125 C126 1.356(15) . ?
C126 C127 1.373(15) . ?
C127 C128 1.373(15) . ?
C128 C129 1.363(15) . ?
N14 C141 1.444(12) . ?
C141 C142 1.474(14) . ?
C141 C14B 1.485(15) . ?
C142 C143 1.518(14) . ?
C142 C144 1.521(14) . ?
C14B C14C 1.510(15) . ?
C14B C14D 1.513(15) . ?
N15 C151 1.446(12) . ?
C151 C152 1.452(14) . ?
C152 C154 1.524(14) . ?
C152 C153 1.565(14) . ?
N16 C161 1.481(11) . ?
C161 C16B 1.451(15) . ?
C161 C162 1.454(15) . ?
C162 C164 1.518(14) . ?
C162 C163 1.519(15) . ?
C16B C16D 1.515(15) . ?
C16B C16C 1.524(15) . ?
N17 C171 1.446(12) . ?
C171 C172 1.483(13) . ?
C172 C174 1.497(13) . ?
C172 C173 1.505(13) . ?
N18 C181 1.472(10) . ?
C181 C182 1.482(11) . ?
C182 C183 1.517(12) . ?
C182 C184 1.518(12) . ?
N19 C191 1.464(11) . ?
C191 C192 1.474(13) . ?
C192 C193 1.488(13) . ?
C192 C194 1.507(13) . ?
P22 N23 1.582(10) . ?
P22 N26 1.591(10) . ?
P22 N27 1.606(10) . ?
P22 N22 1.681(10) . ?
P23 N23 1.563(10) . ?
P23 N28 1.594(9) . ?
P23 N29 1.608(10) . ?
P23 N21 1.675(9) . ?
N21 C211 1.493(14) . ?
N21 P21 1.663(12) . ?
N21 P21' 1.686(12) . ?
C211 C212 1.482(14) . ?
C212 C213 1.276(14) . ?
C213 C214 1.461(16) . ?
C214 C219 1.357(14) . ?
C214 C215 1.367(14) . ?
C215 C216 1.353(15) . ?
C216 C217 1.366(15) . ?
C217 C218 1.372(15) . ?
C218 C219 1.362(15) . ?
N22 C221 1.553(14) . ?
N22 P21' 1.635(12) . ?
N22 P21 1.672(12) . ?
C221 C222 1.486(14) . ?
C222 C223 1.291(13) . ?
C223 C224 1.438(14) . ?
C224 C229 1.365(13) . ?
C224 C225 1.386(13) . ?
C225 C226 1.354(14) . ?
C226 C227 1.368(14) . ?
C227 C228 1.365(14) . ?
C228 C229 1.350(14) . ?
P21 N25 1.592(16) . ?
P21 N24 1.603(14) . ?
N24 C241 1.462(14) . ?
C241 C242 1.477(15) . ?
C242 C243 1.511(15) . ?
C242 C244 1.518(14) . ?
N25 C251 1.437(15) . ?
C251 C252 1.464(15) . ?
C252 C253 1.516(15) . ?
C252 C254 1.519(15) . ?
P21' N25' 1.606(14) . ?
P21' N24' 1.623(15) . ?
N24' C24A 1.431(14) . ?
C24A C24B 1.445(15) . ?
C24B C24C 1.514(15) . ?
C24B C24D 1.519(15) . ?
N25' C25A 1.449(14) . ?
C25A C25B 1.460(15) . ?
C25B C25C 1.515(15) . ?
C25B C25D 1.535(15) . ?
N26 C261 1.461(11) . ?
C261 C262 1.467(13) . ?
C262 C264 1.504(13) . ?
C262 C263 1.520(13) . ?
N27 C271 1.460(12) . ?
C271 C272 1.448(14) . ?
C272 C273 1.510(14) . ?
C272 C274 1.529(13) . ?
N28 C281 1.450(11) . ?
C281 C282 1.465(12) . ?
C282 C284 1.499(13) . ?
C282 C283 1.510(12) . ?
N29 C291 1.453(12) . ?
C291 C292 1.448(13) . ?
C292 C294 1.536(13) . ?
C292 C293 1.554(13) . ?

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
N14 P11 N12 112.7(6) . . ?
N14 P11 N11 110.3(6) . . ?
N12 P11 N11 105.3(5) . . ?
N14 P11 N15 103.7(6) . . ?
N12 P11 N15 113.5(6) . . ?
N11 P11 N15 111.5(5) . . ?
N13 P12 N17 107.6(5) . . ?
N13 P12 N16 120.6(5) . . ?
N17 P12 N16 104.6(5) . . ?
N13 P12 N12 105.6(5) . . ?
N17 P12 N12 114.8(5) . . ?
N16 P12 N12 104.0(5) . . ?
N13 P13 N19 107.1(5) . . ?
N13 P13 N18 120.4(5) . . ?
N19 P13 N18 105.8(5) . . ?
N13 P13 N11 107.6(5) . . ?
N19 P13 N11 114.1(5) . . ?
N18 P13 N11 102.2(4) . . ?
C111 N11 P11 114.3(7) . . ?
C111 N11 P13 116.6(8) . . ?
P11 N11 P13 126.2(5) . . ?
C112 C111 N11 115.3(10) . . ?
C113 C112 C111 126.0(13) . . ?
C112 C113 C114 129.3(12) . . ?
C119 C114 C115 115.8(12) . . ?
C119 C114 C113 123.8(11) . . ?
C115 C114 C113 120.5(11) . . ?
C116 C115 C114 124.0(13) . . ?
C115 C116 C117 117.1(15) . . ?
C118 C117 C116 120.6(17) . . ?
C119 C118 C117 120.0(15) . . ?
C118 C119 C114 122.2(14) . . ?
C121 N12 P11 116.6(8) . . ?
C121 N12 P12 114.6(8) . . ?
P11 N12 P12 128.0(6) . . ?
C122 C121 N12 112.5(11) . . ?
C123 C122 C121 138(2) . . ?
C122 C123 C124 138(2) . . ?
C129 C124 C125 116.7(14) . . ?
C129 C124 C123 118.0(15) . . ?
C125 C124 C123 125.2(15) . . ?
C126 C125 C124 121.5(15) . . ?
C125 C126 C127 120.2(17) . . ?
C128 C127 C126 119.1(18) . . ?
C129 C128 C127 119.2(17) . . ?
C128 C129 C124 122.1(16) . . ?
P13 N13 P12 125.0(6) . . ?
C141 N14 P11 122.4(10) . . ?
N14 C141 C142 116.0(13) . . ?
N14 C141 C14B 111.2(13) . . ?
C142 C141 C14B 45.3(14) . . ?
C141 C142 C143 110.2(16) . . ?
C141 C142 C144 108.3(16) . . ?
C143 C142 C144 111.8(18) . . ?
C141 C14B C14C 112(2) . . ?
C141 C14B C14D 113(2) . . ?
C14C C14B C14D 110(2) . . ?
C151 N15 P11 122.1(10) . . ?
N15 C151 C152 120.6(14) . . ?
C151 C152 C154 111.0(15) . . ?
C151 C152 C153 105.9(16) . . ?
C154 C152 C153 108.3(17) . . ?
C161 N16 P12 119.2(9) . . ?
C16B C161 C162 36.9(16) . . ?
C16B C161 N16 116.2(14) . . ?
C162 C161 N16 116.4(13) . . ?
C161 C162 C164 112.5(18) . . ?
C161 C162 C163 111.5(18) . . ?
C164 C162 C163 111.2(19) . . ?
C161 C16B C16D 113.6(19) . . ?
C161 C16B C16C 111.8(19) . . ?
C16D C16B C16C 110.9(19) . . ?
C171 N17 P12 126.7(8) . . ?
N17 C171 C172 112.6(11) . . ?
C171 C172 C174 109.5(12) . . ?
C171 C172 C173 109.8(14) . . ?
C174 C172 C173 112.8(15) . . ?
C181 N18 P13 121.1(7) . . ?
N18 C181 C182 115.4(9) . . ?
C181 C182 C183 111.5(10) . . ?
C181 C182 C184 111.6(10) . . ?
C183 C182 C184 110.3(11) . . ?
C191 N19 P13 124.9(7) . . ?
N19 C191 C192 115.1(10) . . ?
C191 C192 C193 116.4(12) . . ?
C191 C192 C194 114.1(13) . . ?
C193 C192 C194 108.2(13) . . ?
N23 P22 N26 107.8(5) . . ?
N23 P22 N27 119.9(5) . . ?
N26 P22 N27 104.3(6) . . ?
N23 P22 N22 106.5(5) . . ?
N26 P22 N22 115.1(5) . . ?
N27 P22 N22 103.6(5) . . ?
N23 P23 N28 108.6(5) . . ?
N23 P23 N29 121.5(5) . . ?
N28 P23 N29 103.9(5) . . ?
N23 P23 N21 107.6(5) . . ?
N28 P23 N21 113.9(5) . . ?
N29 P23 N21 101.6(5) . . ?
C211 N21 P21 112.2(8) . . ?
C211 N21 P23 116.3(8) . . ?
P21 N21 P23 131.0(6) . . ?
C211 N21 P21' 117.4(8) . . ?
P21 N21 P21' 20.5(3) . . ?
P23 N21 P21' 124.5(6) . . ?
C212 C211 N21 116.6(11) . . ?
C213 C212 C211 130.5(15) . . ?
C212 C213 C214 130.4(17) . . ?
C219 C214 C215 117.1(15) . . ?
C219 C214 C213 123.3(15) . . ?
C215 C214 C213 118.9(14) . . ?
C216 C215 C214 121.1(16) . . ?
C215 C216 C217 120.7(18) . . ?
C216 C217 C218 118.5(18) . . ?
C219 C218 C217 119.1(17) . . ?
C214 C219 C218 122.0(16) . . ?
C221 N22 P21' 115.2(8) . . ?
C221 N22 P21 112.5(8) . . ?
P21' N22 P21 20.8(3) . . ?
C221 N22 P22 115.0(8) . . ?
P21' N22 P22 125.7(6) . . ?
P21 N22 P22 132.5(6) . . ?
C222 C221 N22 113.6(11) . . ?
C223 C222 C221 123.8(14) . . ?
C222 C223 C224 130.6(14) . . ?
C229 C224 C225 115.6(13) . . ?
C229 C224 C223 122.9(13) . . ?
C225 C224 C223 121.4(12) . . ?
C226 C225 C224 121.5(14) . . ?
C225 C226 C227 120.1(16) . . ?
C228 C227 C226 120.1(16) . . ?
C229 C228 C227 118.1(15) . . ?
C228 C229 C224 124.4(14) . . ?
P23 N23 P22 128.1(6) . . ?
N25 P21 N24 110.0(11) . . ?
N25 P21 N21 114.3(10) . . ?
N24 P21 N21 106.5(9) . . ?
N25 P21 N22 112.0(11) . . ?
N24 P21 N22 110.2(10) . . ?
N21 P21 N22 103.4(6) . . ?
C241 N24 P21 121.2(16) . . ?
N24 C241 C242 114.5(17) . . ?
C241 C242 C243 113.7(19) . . ?
C241 C242 C244 113.3(18) . . ?
C243 C242 C244 110.3(18) . . ?
C251 N25 P21 133.4(19) . . ?
N25 C251 C252 119(2) . . ?
C251 C252 C253 112.1(19) . . ?
C251 C252 C254 113(2) . . ?
C253 C252 C254 107(2) . . ?
N25' P21' N24' 105.9(10) . . ?
N25' P21' N22 107.9(9) . . ?
N24' P21' N22 114.9(10) . . ?
N25' P21' N21 107.4(9) . . ?
N24' P21' N21 116.3(9) . . ?
N22 P21' N21 104.0(6) . . ?
C24A N24' P21' 123.5(16) . . ?
N24' C24A C24B 127.5(19) . . ?
C24A C24B C24C 114(2) . . ?
C24A C24B C24D 113(2) . . ?
C24C C24B C24D 109(2) . . ?
C25A N25' P21' 124.3(16) . . ?
N25' C25A C25B 120.9(18) . . ?
C25A C25B C25C 113(2) . . ?
C25A C25B C25D 109.2(19) . . ?
C25C C25B C25D 108(2) . . ?
C261 N26 P22 127.8(9) . . ?
N26 C261 C262 115.2(11) . . ?
C261 C262 C264 113.1(14) . . ?
C261 C262 C263 111.8(13) . . ?
C264 C262 C263 108.8(13) . . ?
C271 N27 P22 122.4(9) . . ?
C272 C271 N27 116.5(12) . . ?
C271 C272 C273 111.4(15) . . ?
C271 C272 C274 110.5(14) . . ?
C273 C272 C274 111.5(16) . . ?
C281 N28 P23 125.1(7) . . ?
N28 C281 C282 114.5(10) . . ?
C281 C282 C284 114.0(12) . . ?
C281 C282 C283 110.0(12) . . ?
C284 C282 C283 111.1(13) . . ?
C291 N29 P23 127.3(9) . . ?
C292 C291 N29 115.2(12) . . ?
C291 C292 C294 110.1(12) . . ?
C291 C292 C293 109.1(13) . . ?
C294 C292 C293 112.4(13) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        20.82
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         2.080
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.118

#===END