# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

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

data_I
_database_code_depnum_ccdc_archive 'CCDC 1055582'
_audit_update_record             
;
2015-03-23 deposited with the CCDC.
2015-07-23 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C27 H29 Br N O6 P '
_chemical_formula_sum            'C27 H29 Br N O6 P '
_chemical_formula_iupac          ?
_chemical_formula_weight         574.38
_chemical_absolute_configuration ad

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   10.2391(6)
_cell_length_b                   11.4922(6)
_cell_length_c                   24.9637(12)
_cell_angle_alpha                91.3040(13)
_cell_angle_beta                 98.3180(17)
_cell_angle_gamma                114.9350(14)
_cell_volume                     2624.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9950
_cell_measurement_theta_min      2.2483
_cell_measurement_theta_max      28.6816
_cell_measurement_temperature    93.(2)

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1184

_exptl_absorpt_coefficient_mu    1.670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_T_max  0.875

_exptl_special_details           
;
;

_diffrn_ambient_temperature      93.(2)

_diffrn_source                   'sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            17679
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0812
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_full        24.96
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.950
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29

_refine_special_details          
;
;

_reflns_number_total             13136
_reflns_number_gt                12143
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1249
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.075
_refine_ls_number_reflns         13136
_refine_ls_number_parameters     1313
_refine_ls_number_restraints     1803
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0466P)²+1.8490P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.754
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
Flack x determined using 3874 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.065(6)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_computing_data_collection       'Bruker SMART APAXII ULTRA'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'XSHELL V6.3.1 (Bruker AXS)'
_computing_publication_material  'Generate Report (Bruker AXS)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br1 0.39587(7) 0.15080(5) 0.31739(3) 0.0214(2) Uani d U . . 1 . .
Br Br2 -0.19113(7) 0.25926(6) 0.37087(3) 0.0265(2) Uani d U . . 1 . .
Br Br3 0.40856(7) 0.14405(5) 0.82449(3) 0.0210(2) Uani d U . . 1 . .
Br Br4 -0.17601(8) 0.27718(6) 0.88387(4) 0.0320(2) Uani d U . . 1 . .
C C1 0.6884(7) 0.5676(6) 0.1493(3) 0.0148(9) Uani d U . . 1 . .
C C2 0.7249(7) 0.4644(6) 0.1797(3) 0.0158(9) Uani d U . . 1 . .
C C3 0.5937(7) 0.4021(6) 0.2074(3) 0.0158(9) Uani d U . . 1 . .
C C4 0.5648(7) 0.3088(6) 0.2442(3) 0.0147(10) Uani d U . . 1 . .
H H4 0.6319 0.2737 0.2561 0.018 Uiso calc U . R 1 . .
C C5 0.4320(7) 0.2698(6) 0.2628(3) 0.0153(10) Uani d U . . 1 . .
C C6 0.3321(8) 0.3161(6) 0.2462(3) 0.0185(10) Uani d U . . 1 . .
H H6 0.241 0.2824 0.2587 0.022 Uiso calc U . R 1 . .
C C7 0.3638(8) 0.4139(6) 0.2106(3) 0.0186(10) Uani d U . . 1 . .
H H7 0.2969 0.4497 0.1994 0.022 Uiso calc U . R 1 . .
C C8 0.4963(7) 0.4557(6) 0.1926(3) 0.0143(9) Uani d U . . 1 . .
C C9 0.5011(8) 0.6527(6) 0.1476(3) 0.0213(10) Uani d U . . 1 . .
H H9A 0.5767 0.7266 0.1336 0.026 Uiso calc U . R 1 . .
H H9B 0.4851 0.6842 0.1822 0.026 Uiso calc U . R 1 . .
C C10 0.3613(8) 0.6035(7) 0.1073(3) 0.0246(10) Uani d U . . 1 . .
C C11 0.2498(8) 0.6373(7) 0.1169(3) 0.0289(11) Uani d U . . 1 . .
H H11 0.2629 0.6896 0.1491 0.035 Uiso calc U . R 1 . .
C C12 0.1207(9) 0.5953(7) 0.0800(3) 0.0318(12) Uani d U . . 1 . .
H H12 0.045 0.6174 0.0873 0.038 Uiso calc U . R 1 . .
C C13 0.1018(10) 0.5216(8) 0.0329(3) 0.0365(12) Uani d U . . 1 . .
H H13 0.0132 0.4928 0.0076 0.044 Uiso calc U . R 1 . .
C C14 0.2111(9) 0.4894(8) 0.0223(3) 0.0352(12) Uani d U . . 1 . .
H H14 0.1982 0.4401 -0.0107 0.042 Uiso calc U . R 1 . .
C C15 0.3419(9) 0.5286(7) 0.0597(3) 0.0288(12) Uani d U . . 1 . .
H H15 0.4159 0.5042 0.0525 0.035 Uiso calc U . R 1 . .
C C16 0.7449(7) 0.3731(6) 0.1389(3) 0.0153(9) Uani d U . . 1 . .
H H16 0.8345 0.423 0.123 0.018 Uiso calc U . R 1 . .
C C17 0.6185(7) 0.3047(6) 0.0933(3) 0.0164(9) Uani d U . . 1 . .
C C18 0.4915(8) 0.2020(6) 0.1014(3) 0.0178(10) Uani d U . . 1 . .
H H18 0.4807 0.1763 0.137 0.021 Uiso calc U . R 1 . .
C C19 0.3798(8) 0.1360(6) 0.0581(3) 0.0191(11) Uani d U . . 1 . .
H H19 0.2918 0.0685 0.0649 0.023 Uiso calc U . R 1 . .
C C20 0.3940(8) 0.1664(6) 0.0053(3) 0.0189(10) Uani d U . . 1 . .
C C21 0.5205(8) 0.2724(6) -0.0030(3) 0.0204(11) Uani d U . . 1 . .
H H21 0.5307 0.2983 -0.0386 0.025 Uiso calc U . R 1 . .
C C22 0.6310(8) 0.3399(6) 0.0406(3) 0.0183(10) Uani d U . . 1 . .
H H22 0.7164 0.4113 0.0344 0.022 Uiso calc U . R 1 . .
C C23 0.2754(8) 0.0884(7) -0.0418(3) 0.0219(14) Uani d U . . 1 . .
H H23A 0.3016 0.0253 -0.0587 0.033 Uiso calc U . R 1 . .
H H23B 0.2647 0.1461 -0.0686 0.033 Uiso calc U . R 1 . .
H H23C 0.1828 0.0433 -0.0285 0.033 Uiso calc U . R 1 . .
C C24 0.7844(9) 0.0303(7) 0.2013(3) 0.0292(12) Uani d U . . 1 . .
H H24A 0.8195 -0.0324 0.2162 0.035 Uiso calc U . R 1 . .
H H24B 0.7612 0.0123 0.1612 0.035 Uiso calc U . R 1 . .
C C25 0.6467(9) 0.0116(7) 0.2227(3) 0.0320(16) Uani d U . . 1 . .
H H25A 0.6709 0.039 0.2617 0.048 Uiso calc U . R 1 . .
H H25B 0.5774 -0.0797 0.2166 0.048 Uiso calc U . R 1 . .
H H25C 0.6025 0.0632 0.2036 0.048 Uiso calc U . R 1 . .
C C26 1.0499(8) 0.2243(7) 0.1022(3) 0.0265(12) Uani d U . . 1 . .
H H26A 1.0932 0.1788 0.1268 0.032 Uiso calc U . R 1 . .
H H26B 1.1218 0.3155 0.1039 0.032 Uiso calc U . R 1 . .
C C27 1.0124(9) 0.1625(8) 0.0449(3) 0.0356(17) Uani d U . . 1 . .
H H27A 0.946 0.071 0.044 0.053 Uiso calc U . R 1 . .
H H27B 1.1019 0.1711 0.0322 0.053 Uiso calc U . R 1 . .
H H27C 0.9647 0.2052 0.0212 0.053 Uiso calc U . R 1 . .
C C28 0.4112(7) 0.6759(6) 0.3049(3) 0.0150(9) Uani d U . . 1 . .
C C29 0.2499(7) 0.6554(6) 0.2979(3) 0.0160(9) Uani d U . . 1 . .
C C30 0.1816(7) 0.5350(6) 0.3265(3) 0.0159(9) Uani d U . . 1 . .
C C31 0.0381(7) 0.4640(6) 0.3318(3) 0.0149(10) Uani d U . . 1 . .
H H31 -0.0363 0.4882 0.3165 0.018 Uiso calc U . R 1 . .
C C32 0.0059(7) 0.3554(6) 0.3603(3) 0.0170(10) Uani d U . . 1 . .
C C33 0.1110(8) 0.3149(6) 0.3803(3) 0.0187(10) Uani d U . . 1 . .
H H33 0.0849 0.2382 0.3982 0.022 Uiso calc U . R 1 . .
C C34 0.2559(8) 0.3870(6) 0.3742(3) 0.0178(10) Uani d U . . 1 . .
H H34 0.3299 0.3613 0.3883 0.021 Uiso calc U . R 1 . .
C C35 0.2891(8) 0.4960(6) 0.3473(3) 0.0158(9) Uani d U . . 1 . .
C C36 0.5600(7) 0.5645(6) 0.3444(3) 0.0142(10) Uani d U . . 1 . .
H H36A 0.6237 0.6133 0.3187 0.017 Uiso calc U . R 1 . .
H H36B 0.5345 0.4721 0.3359 0.017 Uiso calc U . R 1 . .
C C37 0.6456(8) 0.6059(6) 0.4010(3) 0.0172(9) Uani d U . . 1 . .
C C38 0.5948(8) 0.6430(6) 0.4439(3) 0.0198(11) Uani d U . . 1 . .
H H38 0.5019 0.6448 0.438 0.024 Uiso calc U . R 1 . .
C C39 0.6800(8) 0.6774(7) 0.4953(3) 0.0229(11) Uani d U . . 1 . .
H H39 0.6431 0.7007 0.5245 0.028 Uiso calc U . R 1 . .
C C40 0.8165(8) 0.6787(6) 0.5052(3) 0.0239(11) Uani d U . . 1 . .
H H40 0.8737 0.7025 0.5406 0.029 Uiso calc U . R 1 . .
C C41 0.8678(8) 0.6445(7) 0.4621(3) 0.0269(11) Uani d U . . 1 . .
H H41 0.9636 0.6488 0.4677 0.032 Uiso calc U . R 1 . .
C C42 0.7826(8) 0.6041(7) 0.4111(3) 0.0224(11) Uani d U . . 1 . .
H H42 0.8173 0.5749 0.3828 0.027 Uiso calc U . R 1 . .
C C43 0.2446(7) 0.7735(6) 0.3256(3) 0.0155(9) Uani d U . . 1 . .
H H43 0.2864 0.8475 0.3032 0.019 Uiso calc U . R 1 . .
C C44 0.3245(7) 0.8156(6) 0.3834(3) 0.0130(9) Uani d U . . 1 . .
C C45 0.2603(8) 0.7505(6) 0.4269(3) 0.0200(10) Uani d U . . 1 . .
H H45 0.1655 0.6809 0.4199 0.024 Uiso calc U . R 1 . .
C C46 0.3354(8) 0.7880(6) 0.4797(3) 0.0203(11) Uani d U . . 1 . .
H H46 0.2911 0.7428 0.5084 0.024 Uiso calc U . R 1 . .
C C47 0.4732(8) 0.8896(6) 0.4919(3) 0.0207(10) Uani d U . . 1 . .
C C48 0.5359(8) 0.9547(6) 0.4482(3) 0.0189(10) Uani d U . . 1 . .
H H48 0.6293 1.0262 0.4554 0.023 Uiso calc U . R 1 . .
C C49 0.4635(7) 0.9163(6) 0.3950(3) 0.0161(10) Uani d U . . 1 . .
H H49 0.5095 0.9593 0.3662 0.019 Uiso calc U . R 1 . .
C C50 0.5533(8) 0.9313(7) 0.5492(3) 0.0227(14) Uani d U . . 1 . .
H H50A 0.4856 0.8917 0.5745 0.034 Uiso calc U . R 1 . .
H H50B 0.594 1.0254 0.5556 0.034 Uiso calc U . R 1 . .
H H50C 0.6328 0.9043 0.5549 0.034 Uiso calc U . R 1 . .
C C51 -0.1062(8) 0.9521(7) 0.3453(3) 0.0240(12) Uani d U . . 1 . .
H H51A -0.0744 1.0385 0.3318 0.029 Uiso calc U . R 1 . .
H H51B -0.1969 0.8922 0.3212 0.029 Uiso calc U . R 1 . .
C C52 -0.1337(9) 0.9581(7) 0.4012(3) 0.0330(16) Uani d U . . 1 . .
H H52A -0.1641 0.8725 0.4144 0.049 Uiso calc U . R 1 . .
H H52B -0.2113 0.9866 0.4018 0.049 Uiso calc U . R 1 . .
H H52C -0.0442 1.0193 0.4246 0.049 Uiso calc U . R 1 . .
C C53 0.0664(8) 0.8529(7) 0.1990(3) 0.0227(12) Uani d U . . 1 . .
H H53A -0.0232 0.8526 0.1777 0.027 Uiso calc U . R 1 . .
H H53B 0.0574 0.7636 0.1971 0.027 Uiso calc U . R 1 . .
C C54 0.1972(9) 0.9390(8) 0.1763(3) 0.0354(17) Uani d U . . 1 . .
H H54A 0.2051 1.0271 0.1782 0.053 Uiso calc U . R 1 . .
H H54B 0.1873 0.9084 0.1383 0.053 Uiso calc U . R 1 . .
H H54C 0.2852 0.9382 0.1974 0.053 Uiso calc U . R 1 . .
C C55 0.6858(7) 0.5569(6) 0.6531(3) 0.0149(9) Uani d U . . 1 . .
C C56 0.7276(7) 0.4578(6) 0.6848(3) 0.0162(9) Uani d U . . 1 . .
C C57 0.5971(7) 0.3932(6) 0.7129(3) 0.0160(9) Uani d U . . 1 . .
C C58 0.5736(7) 0.3042(6) 0.7503(3) 0.0155(10) Uani d U . . 1 . .
H H58 0.6444 0.2736 0.763 0.019 Uiso calc U . R 1 . .
C C59 0.4391(7) 0.2605(6) 0.7691(3) 0.0158(10) Uani d U . . 1 . .
C C60 0.3347(7) 0.3008(6) 0.7510(3) 0.0166(10) Uani d U . . 1 . .
H H60 0.2433 0.2652 0.7632 0.02 Uiso calc U . R 1 . .
C C61 0.3627(8) 0.3944(6) 0.7144(3) 0.0177(10) Uani d U . . 1 . .
H H61 0.2919 0.425 0.702 0.021 Uiso calc U . R 1 . .
C C62 0.4953(7) 0.4417(6) 0.6966(3) 0.0143(9) Uani d U . . 1 . .
C C63 0.4853(8) 0.6277(6) 0.6465(3) 0.0199(10) Uani d U . . 1 . .
H H63A 0.558 0.704 0.6327 0.024 Uiso calc U . R 1 . .
H H63B 0.4599 0.6576 0.6793 0.024 Uiso calc U . R 1 . .
C C64 0.3497(8) 0.5664(7) 0.6036(3) 0.0219(10) Uani d U . . 1 . .
C C65 0.2282(8) 0.5909(7) 0.6080(3) 0.0252(11) Uani d U . . 1 . .
H H65 0.2299 0.642 0.6388 0.03 Uiso calc U . R 1 . .
C C66 0.1049(9) 0.5406(7) 0.5672(3) 0.0303(12) Uani d U . . 1 . .
H H66 0.0227 0.5572 0.5701 0.036 Uiso calc U . R 1 . .
C C67 0.1036(9) 0.4672(8) 0.5230(3) 0.0359(12) Uani d U . . 1 . .
H H67 0.0198 0.4332 0.4952 0.043 Uiso calc U . R 1 . .
C C68 0.2212(9) 0.4420(7) 0.5181(3) 0.0332(12) Uani d U . . 1 . .
H H68 0.2178 0.3902 0.4873 0.04 Uiso calc U . R 1 . .
C C69 0.3461(9) 0.4924(7) 0.5585(3) 0.0260(11) Uani d U . . 1 . .
H H69 0.428 0.4759 0.5549 0.031 Uiso calc U . R 1 . .
C C70 0.7466(7) 0.3658(6) 0.6442(3) 0.0154(9) Uani d U . . 1 . .
H H70 0.8388 0.4141 0.6296 0.018 Uiso calc U . R 1 . .
C C71 0.6229(7) 0.3011(6) 0.5971(3) 0.0167(9) Uani d U . . 1 . .
C C72 0.4908(7) 0.2014(6) 0.6038(3) 0.0162(10) Uani d U . . 1 . .
H H72 0.4752 0.1749 0.639 0.019 Uiso calc U . R 1 . .
C C73 0.3817(8) 0.1407(6) 0.5590(3) 0.0177(10) Uani d U . . 1 . .
H H73 0.2917 0.0736 0.5643 0.021 Uiso calc U . R 1 . .
C C74 0.4006(8) 0.1754(6) 0.5070(3) 0.0170(10) Uani d U . . 1 . .
C C75 0.5313(8) 0.2780(6) 0.5006(3) 0.0199(11) Uani d U . . 1 . .
H H75 0.5453 0.3062 0.4655 0.024 Uiso calc U . R 1 . .
C C76 0.6410(8) 0.3391(6) 0.5450(3) 0.0182(10) Uani d U . . 1 . .
H H76 0.7299 0.408 0.5399 0.022 Uiso calc U . R 1 . .
C C77 0.2818(8) 0.1042(7) 0.4588(3) 0.0224(14) Uani d U . . 1 . .
H H77A 0.3038 0.0391 0.4412 0.034 Uiso calc U . R 1 . .
H H77B 0.2771 0.1655 0.4328 0.034 Uiso calc U . R 1 . .
H H77C 0.1876 0.0621 0.4712 0.034 Uiso calc U . R 1 . .
C C78 0.7542(9) 0.0073(7) 0.7027(3) 0.0309(13) Uani d U . . 1 . .
H H78A 0.7822 -0.0605 0.7164 0.037 Uiso calc U . R 1 . .
H H78B 0.7298 -0.0078 0.6626 0.037 Uiso calc U . R 1 . .
C C79 0.6213(9) -0.0020(8) 0.7252(4) 0.0367(17) Uani d U . . 1 . .
H H79A 0.6462 0.0163 0.7649 0.055 Uiso calc U . R 1 . .
H H79B 0.5427 -0.0892 0.7159 0.055 Uiso calc U . R 1 . .
H H79C 0.5889 0.0607 0.7096 0.055 Uiso calc U . R 1 . .
C C80 1.0330(9) 0.1938(7) 0.6064(3) 0.0296(12) Uani d U . . 1 . .
H H80A 1.0734 0.149 0.6326 0.035 Uiso calc U . R 1 . .
H H80B 1.1088 0.2826 0.6058 0.035 Uiso calc U . R 1 . .
C C81 0.9870(10) 0.1225(8) 0.5505(4) 0.0417(18) Uani d U . . 1 . .
H H81A 0.9202 0.0322 0.5526 0.063 Uiso calc U . R 1 . .
H H81B 1.0735 0.1266 0.5367 0.063 Uiso calc U . R 1 . .
H H81C 0.9373 0.1622 0.526 0.063 Uiso calc U . R 1 . .
C C82 0.4247(8) 0.6527(6) 0.8036(3) 0.0187(10) Uani d U . . 1 . .
C C83 0.2657(8) 0.6378(6) 0.7967(3) 0.0181(9) Uani d U . . 1 . .
C C84 0.1944(8) 0.5249(6) 0.8286(3) 0.0180(9) Uani d U . . 1 . .
C C85 0.0520(8) 0.4614(6) 0.8358(3) 0.0165(10) Uani d U . . 1 . .
H H85 -0.0214 0.4847 0.8186 0.02 Uiso calc U . R 1 . .
C C86 0.0193(8) 0.3614(6) 0.8694(3) 0.0190(10) Uani d U . . 1 . .
C C87 0.1239(8) 0.3241(6) 0.8932(3) 0.0219(11) Uani d U . . 1 . .
H H87 0.097 0.2545 0.9154 0.026 Uiso calc U . R 1 . .
C C88 0.2682(8) 0.3867(6) 0.8852(3) 0.0209(11) Uani d U . . 1 . .
H H88 0.3404 0.3606 0.9011 0.025 Uiso calc U . R 1 . .
C C89 0.3020(8) 0.4881(6) 0.8531(3) 0.0189(9) Uani d U . . 1 . .
C C90 0.5726(8) 0.5527(6) 0.8508(3) 0.0196(10) Uani d U . . 1 . .
H H90A 0.6312 0.5887 0.8219 0.024 Uiso calc U . R 1 . .
H H90B 0.5477 0.4594 0.8492 0.024 Uiso calc U . R 1 . .
C C91 0.6661(8) 0.6150(7) 0.9048(3) 0.0202(10) Uani d U . . 1 . .
C C92 0.6111(8) 0.6450(7) 0.9478(3) 0.0234(11) Uani d U . . 1 . .
H H92 0.5113 0.6299 0.9429 0.028 Uiso calc U . R 1 . .
C C93 0.6997(8) 0.6969(7) 0.9979(3) 0.0251(11) Uani d U . . 1 . .
H H93 0.6594 0.7152 1.0272 0.03 Uiso calc U . R 1 . .
C C94 0.8464(9) 0.7223(7) 1.0057(3) 0.0292(12) Uani d U . . 1 . .
H H94 0.9067 0.7561 1.0402 0.035 Uiso calc U . R 1 . .
C C95 0.9025(9) 0.6972(7) 0.9620(3) 0.0277(11) Uani d U . . 1 . .
H H95 1.0043 0.7201 0.9658 0.033 Uiso calc U . R 1 . .
C C96 0.8125(8) 0.6389(7) 0.9127(3) 0.0258(11) Uani d U . . 1 . .
H H96 0.8513 0.6151 0.8842 0.031 Uiso calc U . R 1 . .
C C97 0.2663(7) 0.7627(6) 0.8211(3) 0.0165(9) Uani d U . . 1 . .
H H97 0.309 0.8326 0.797 0.02 Uiso calc U . R 1 . .
C C98 0.3458(7) 0.8103(6) 0.8787(3) 0.0166(9) Uani d U . . 1 . .
C C99 0.4876(8) 0.9066(6) 0.8878(3) 0.0197(11) Uani d U . . 1 . .
H H99 0.5322 0.9431 0.8577 0.024 Uiso calc U . R 1 . .
C C100 0.5658(8) 0.9508(6) 0.9403(3) 0.0224(11) Uani d U . . 1 . .
H H100 0.6635 1.0157 0.9455 0.027 Uiso calc U . R 1 . .
C C101 0.5009(8) 0.8999(6) 0.9856(3) 0.0211(10) Uani d U . . 1 . .
C C102 0.3595(8) 0.8028(6) 0.9759(3) 0.0196(11) Uani d U . . 1 . .
H H102 0.3139 0.7665 1.0059 0.023 Uiso calc U . R 1 . .
C C103 0.2830(8) 0.7574(6) 0.9236(3) 0.0202(11) Uani d U . . 1 . .
H H103 0.187 0.6898 0.9183 0.024 Uiso calc U . R 1 . .
C C104 0.5817(8) 0.9500(7) 1.0424(3) 0.0254(15) Uani d U . . 1 . .
H H10A 0.5168 0.9088 1.0684 0.038 Uiso calc U . R 1 . .
H H10B 0.6143 1.0435 1.0472 0.038 Uiso calc U . R 1 . .
H H10C 0.6667 0.9305 1.0487 0.038 Uiso calc U . R 1 . .
C C105 -0.0023(9) 1.0065(7) 0.8331(3) 0.0331(13) Uani d U . . 1 . .
H H10D 0.0687 1.0938 0.8493 0.04 Uiso calc U . R 1 . .
H H10E -0.0314 1.011 0.7939 0.04 Uiso calc U . R 1 . .
C C106 -0.1283(10) 0.9620(8) 0.8593(4) 0.0457(19) Uani d U . . 1 . .
H H10F -0.1976 0.8753 0.8432 0.068 Uiso calc U . R 1 . .
H H10G -0.1751 1.0208 0.8545 0.068 Uiso calc U . R 1 . .
H H10H -0.0982 0.9595 0.8982 0.068 Uiso calc U . R 1 . .
C C107 0.0779(9) 0.8344(7) 0.6924(3) 0.0261(12) Uani d U . . 1 . .
H H10I -0.0176 0.8303 0.6752 0.031 Uiso calc U . R 1 . .
H H10J 0.0712 0.7459 0.6912 0.031 Uiso calc U . R 1 . .
C C108 0.1952(10) 0.9176(8) 0.6632(3) 0.0394(18) Uani d U . . 1 . .
H H10K 0.2014 1.0051 0.665 0.059 Uiso calc U . R 1 . .
H H10L 0.1728 0.8827 0.6251 0.059 Uiso calc U . R 1 . .
H H10M 0.2888 0.9199 0.6803 0.059 Uiso calc U . R 1 . .
N N1 0.5549(6) 0.5545(5) 0.1584(2) 0.0157(8) Uani d U . . 1 . .
N N2 0.4255(6) 0.5825(5) 0.3347(2) 0.0152(8) Uani d U . . 1 . .
N N3 0.5510(6) 0.5391(5) 0.6616(2) 0.0164(8) Uani d U . . 1 . .
N N4 0.4387(6) 0.5676(5) 0.8387(2) 0.0188(9) Uani d U . . 1 . .
O O1 0.7706(5) 0.6472(4) 0.12418(19) 0.0205(10) Uani d U . . 1 . .
O O2 0.8590(5) 0.5233(4) 0.21600(18) 0.0156(9) Uani d U . . 1 . .
H H2 0.8588 0.5831 0.2359 0.023 Uiso calc U . R 1 . .
O O3 0.7690(5) 0.2784(4) 0.17082(18) 0.0152(8) Uani d U . . 1 . .
O O4 1.0514(5) 0.3878(4) 0.1987(2) 0.0211(10) Uani d U . . 1 . .
O O5 0.9004(5) 0.1600(4) 0.2153(2) 0.0234(9) Uani d U . . 1 . .
O O6 0.9171(5) 0.2169(4) 0.11851(19) 0.0205(8) Uani d U . . 1 . .
O O7 0.5075(5) 0.7590(4) 0.28559(19) 0.0186(10) Uani d U . . 1 . .
O O8 0.1910(5) 0.6440(4) 0.24249(17) 0.0150(9) Uani d U . . 1 . .
H H8 0.1352 0.5664 0.2322 0.022 Uiso calc U . R 1 . .
O O9 0.0905(5) 0.7411(4) 0.32316(18) 0.0168(8) Uani d U . . 1 . .
O O10 -0.1500(5) 0.7175(4) 0.27393(19) 0.0186(10) Uani d U . . 1 . .
O O11 0.0090(5) 0.9067(4) 0.3450(2) 0.0215(9) Uani d U . . 1 . .
O O12 0.0848(5) 0.9021(4) 0.25631(18) 0.0184(8) Uani d U . . 1 . .
O O13 0.7640(5) 0.6371(4) 0.62698(19) 0.0187(10) Uani d U . . 1 . .
O O14 0.8620(5) 0.5187(4) 0.71991(19) 0.0158(9) Uani d U . . 1 . .
H H14A 0.8652 0.5836 0.7372 0.024 Uiso calc U . R 1 . .
O O15 0.7631(5) 0.2668(4) 0.67616(18) 0.0165(8) Uani d U . . 1 . .
O O16 1.0438(5) 0.3592(5) 0.7046(2) 0.0250(11) Uani d U . . 1 . .
O O17 0.8770(6) 0.1327(5) 0.7181(2) 0.0266(9) Uani d U . . 1 . .
O O18 0.9024(5) 0.1967(5) 0.6222(2) 0.0229(9) Uani d U . . 1 . .
O O19 0.5207(5) 0.7287(4) 0.78143(19) 0.0228(11) Uani d U . . 1 . .
O O20 0.2031(5) 0.6211(4) 0.74080(18) 0.0194(10) Uani d U . . 1 . .
H H20 0.1432 0.5437 0.7323 0.029 Uiso calc U . R 1 . .
O O21 0.1115(5) 0.7324(4) 0.81848(18) 0.0171(8) Uani d U . . 1 . .
O O22 -0.1240(5) 0.7279(4) 0.77407(19) 0.0222(10) Uani d U . . 1 . .
O O23 0.0639(6) 0.9166(4) 0.8402(2) 0.0257(9) Uani d U . . 1 . .
O O24 0.1154(5) 0.8913(4) 0.74877(19) 0.0234(9) Uani d U . . 1 . .
P P1 0.9203(2) 0.27078(16) 0.17742(7) 0.0174(4) Uani d U . . 1 . .
P P2 -0.00063(19) 0.81193(15) 0.29742(7) 0.0155(4) Uani d U . . 1 . .
P P3 0.9080(2) 0.24843(17) 0.68188(7) 0.0194(4) Uani d U . . 1 . .
P P4 0.0308(2) 0.81286(16) 0.79353(7) 0.0180(4) Uani d U . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br1 C5 . 1.914(6) ?
Br2 C32 . 1.910(7) ?
Br3 C59 . 1.912(6) ?
Br4 C86 . 1.913(7) ?
C1 O1 . 1.212(8) ?
C1 N1 . 1.364(9) ?
C1 C2 . 1.566(9) ?
C2 O2 . 1.412(8) ?
C2 C3 . 1.510(9) ?
C2 C16 . 1.539(9) ?
C3 C8 . 1.390(9) ?
C3 C4 . 1.392(9) ?
C4 C5 . 1.394(9) ?
C4 H4 . 0.95 ?
C5 C6 . 1.359(10) ?
C6 C7 . 1.408(9) ?
C6 H6 . 0.95 ?
C7 C8 . 1.382(9) ?
C7 H7 . 0.95 ?
C8 N1 . 1.412(8) ?
C9 N1 . 1.464(8) ?
C9 C10 . 1.502(11) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 C15 . 1.391(11) ?
C10 C11 . 1.400(11) ?
C11 C12 . 1.385(11) ?
C11 H11 . 0.95 ?
C12 C13 . 1.375(12) ?
C12 H12 . 0.95 ?
C13 C14 . 1.374(12) ?
C13 H13 . 0.95 ?
C14 C15 . 1.407(12) ?
C14 H14 . 0.95 ?
C15 H15 . 0.95 ?
C16 O3 . 1.445(8) ?
C16 C17 . 1.505(9) ?
C16 H16 . 1.0 ?
C17 C18 . 1.384(9) ?
C17 C22 . 1.393(9) ?
C18 C19 . 1.386(10) ?
C18 H18 . 0.95 ?
C19 C20 . 1.384(9) ?
C19 H19 . 0.95 ?
C20 C21 . 1.401(9) ?
C20 C23 . 1.510(10) ?
C21 C22 . 1.390(10) ?
C21 H21 . 0.95 ?
C22 H22 . 0.95 ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 O5 . 1.455(9) ?
C24 C25 . 1.513(11) ?
C24 H24A . 0.99 ?
C24 H24B . 0.99 ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
C26 O6 . 1.444(8) ?
C26 C27 . 1.503(11) ?
C26 H26A . 0.99 ?
C26 H26B . 0.99 ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 O7 . 1.217(8) ?
C28 N2 . 1.367(8) ?
C28 C29 . 1.549(9) ?
C29 O8 . 1.406(8) ?
C29 C30 . 1.513(9) ?
C29 C43 . 1.535(9) ?
C30 C31 . 1.375(9) ?
C30 C35 . 1.393(10) ?
C31 C32 . 1.391(9) ?
C31 H31 . 0.95 ?
C32 C33 . 1.379(10) ?
C33 C34 . 1.395(10) ?
C33 H33 . 0.95 ?
C34 C35 . 1.371(9) ?
C34 H34 . 0.95 ?
C35 N2 . 1.416(8) ?
C36 N2 . 1.464(8) ?
C36 C37 . 1.501(10) ?
C36 H36A . 0.99 ?
C36 H36B . 0.99 ?
C37 C38 . 1.387(10) ?
C37 C42 . 1.398(10) ?
C38 C39 . 1.390(10) ?
C38 H38 . 0.95 ?
C39 C40 . 1.377(10) ?
C39 H39 . 0.95 ?
C40 C41 . 1.381(10) ?
C40 H40 . 0.95 ?
C41 C42 . 1.381(10) ?
C41 H41 . 0.95 ?
C42 H42 . 0.95 ?
C43 O9 . 1.453(8) ?
C43 C44 . 1.510(9) ?
C43 H43 . 1.0 ?
C44 C49 . 1.388(9) ?
C44 C45 . 1.414(9) ?
C45 C46 . 1.385(10) ?
C45 H45 . 0.95 ?
C46 C47 . 1.384(10) ?
C46 H46 . 0.95 ?
C47 C48 . 1.414(9) ?
C47 C50 . 1.499(10) ?
C48 C49 . 1.385(10) ?
C48 H48 . 0.95 ?
C49 H49 . 0.95 ?
C50 H50A . 0.98 ?
C50 H50B . 0.98 ?
C50 H50C . 0.98 ?
C51 C52 . 1.468(10) ?
C51 O11 . 1.478(8) ?
C51 H51A . 0.99 ?
C51 H51B . 0.99 ?
C52 H52A . 0.98 ?
C52 H52B . 0.98 ?
C52 H52C . 0.98 ?
C53 O12 . 1.483(8) ?
C53 C54 . 1.490(10) ?
C53 H53A . 0.99 ?
C53 H53B . 0.99 ?
C54 H54A . 0.98 ?
C54 H54B . 0.98 ?
C54 H54C . 0.98 ?
C55 O13 . 1.213(8) ?
C55 N3 . 1.356(9) ?
C55 C56 . 1.568(9) ?
C56 O14 . 1.401(8) ?
C56 C57 . 1.513(9) ?
C56 C70 . 1.538(9) ?
C57 C58 . 1.371(9) ?
C57 C62 . 1.393(9) ?
C58 C59 . 1.408(9) ?
C58 H58 . 0.95 ?
C59 C60 . 1.360(10) ?
C60 C61 . 1.390(9) ?
C60 H60 . 0.95 ?
C61 C62 . 1.378(9) ?
C61 H61 . 0.95 ?
C62 N3 . 1.410(8) ?
C63 N3 . 1.468(9) ?
C63 C64 . 1.510(10) ?
C63 H63A . 0.99 ?
C63 H63B . 0.99 ?
C64 C69 . 1.382(10) ?
C64 C65 . 1.404(10) ?
C65 C66 . 1.398(11) ?
C65 H65 . 0.95 ?
C66 C67 . 1.368(11) ?
C66 H66 . 0.95 ?
C67 C68 . 1.373(12) ?
C67 H67 . 0.95 ?
C68 C69 . 1.402(11) ?
C68 H68 . 0.95 ?
C69 H69 . 0.95 ?
C70 O15 . 1.458(8) ?
C70 C71 . 1.507(10) ?
C70 H70 . 1.0 ?
C71 C72 . 1.392(9) ?
C71 C76 . 1.394(9) ?
C72 C73 . 1.388(10) ?
C72 H72 . 0.95 ?
C73 C74 . 1.383(9) ?
C73 H73 . 0.95 ?
C74 C75 . 1.395(9) ?
C74 C77 . 1.514(10) ?
C75 C76 . 1.387(10) ?
C75 H75 . 0.95 ?
C76 H76 . 0.95 ?
C77 H77A . 0.98 ?
C77 H77B . 0.98 ?
C77 H77C . 0.98 ?
C78 O17 . 1.453(9) ?
C78 C79 . 1.509(12) ?
C78 H78A . 0.99 ?
C78 H78B . 0.99 ?
C79 H79A . 0.98 ?
C79 H79B . 0.98 ?
C79 H79C . 0.98 ?
C80 O18 . 1.461(9) ?
C80 C81 . 1.508(11) ?
C80 H80A . 0.99 ?
C80 H80B . 0.99 ?
C81 H81A . 0.98 ?
C81 H81B . 0.98 ?
C81 H81C . 0.98 ?
C82 O19 . 1.221(8) ?
C82 N4 . 1.366(9) ?
C82 C83 . 1.547(10) ?
C83 O20 . 1.421(8) ?
C83 C84 . 1.507(9) ?
C83 C97 . 1.544(9) ?
C84 C85 . 1.370(10) ?
C84 C89 . 1.406(10) ?
C85 C86 . 1.392(9) ?
C85 H85 . 0.95 ?
C86 C87 . 1.377(10) ?
C87 C88 . 1.392(10) ?
C87 H87 . 0.95 ?
C88 C89 . 1.378(10) ?
C88 H88 . 0.95 ?
C89 N4 . 1.416(9) ?
C90 N4 . 1.443(9) ?
C90 C91 . 1.501(10) ?
C90 H90A . 0.99 ?
C90 H90B . 0.99 ?
C91 C92 . 1.380(10) ?
C91 C96 . 1.389(11) ?
C92 C93 . 1.388(11) ?
C92 H92 . 0.95 ?
C93 C94 . 1.386(11) ?
C93 H93 . 0.95 ?
C94 C95 . 1.382(10) ?
C94 H94 . 0.95 ?
C95 C96 . 1.388(11) ?
C95 H95 . 0.95 ?
C96 H96 . 0.95 ?
C97 O21 . 1.464(8) ?
C97 C98 . 1.509(9) ?
C97 H97 . 1.0 ?
C98 C99 . 1.386(10) ?
C98 C103 . 1.397(9) ?
C99 C100 . 1.392(10) ?
C99 H99 . 0.95 ?
C100 C101 . 1.408(10) ?
C100 H100 . 0.95 ?
C101 C102 . 1.387(10) ?
C101 C104 . 1.499(10) ?
C102 C103 . 1.385(10) ?
C102 H102 . 0.95 ?
C103 H103 . 0.95 ?
C104 H10A . 0.98 ?
C104 H10B . 0.98 ?
C104 H10C . 0.98 ?
C105 C106 . 1.435(11) ?
C105 O23 . 1.457(8) ?
C105 H10D . 0.99 ?
C105 H10E . 0.99 ?
C106 H10F . 0.98 ?
C106 H10G . 0.98 ?
C106 H10H . 0.98 ?
C107 O24 . 1.465(8) ?
C107 C108 . 1.485(10) ?
C107 H10I . 0.99 ?
C107 H10J . 0.99 ?
C108 H10K . 0.98 ?
C108 H10L . 0.98 ?
C108 H10M . 0.98 ?
O2 H2 . 0.84 ?
O3 P1 . 1.573(5) ?
O4 P1 . 1.460(5) ?
O5 P1 . 1.565(5) ?
O6 P1 . 1.573(5) ?
O8 H8 . 0.84 ?
O9 P2 . 1.561(5) ?
O10 P2 . 1.474(5) ?
O11 P2 . 1.556(5) ?
O12 P2 . 1.561(5) ?
O14 H14A . 0.84 ?
O15 P3 . 1.572(5) ?
O16 P3 . 1.456(5) ?
O17 P3 . 1.571(5) ?
O18 P3 . 1.576(5) ?
O20 H20 . 0.84 ?
O21 P4 . 1.564(5) ?
O22 P4 . 1.468(5) ?
O23 P4 . 1.541(5) ?
O24 P4 . 1.574(5) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 C1 N1 . . 127.6(6) ?
O1 C1 C2 . . 124.0(6) ?
N1 C1 C2 . . 108.4(5) ?
O2 C2 C3 . . 113.8(5) ?
O2 C2 C16 . . 105.8(5) ?
C3 C2 C16 . . 114.9(5) ?
O2 C2 C1 . . 110.9(5) ?
C3 C2 C1 . . 101.0(5) ?
C16 C2 C1 . . 110.4(5) ?
C8 C3 C4 . . 120.6(6) ?
C8 C3 C2 . . 109.6(5) ?
C4 C3 C2 . . 129.8(6) ?
C3 C4 C5 . . 116.4(6) ?
C3 C4 H4 . . 121.8 ?
C5 C4 H4 . . 121.8 ?
C6 C5 C4 . . 123.6(6) ?
C6 C5 Br1 . . 119.2(5) ?
C4 C5 Br1 . . 117.1(5) ?
C5 C6 C7 . . 120.0(6) ?
C5 C6 H6 . . 120.0 ?
C7 C6 H6 . . 120.0 ?
C8 C7 C6 . . 117.1(6) ?
C8 C7 H7 . . 121.4 ?
C6 C7 H7 . . 121.4 ?
C7 C8 C3 . . 122.2(6) ?
C7 C8 N1 . . 127.9(6) ?
C3 C8 N1 . . 109.9(6) ?
N1 C9 C10 . . 113.0(6) ?
N1 C9 H9A . . 109.0 ?
C10 C9 H9A . . 109.0 ?
N1 C9 H9B . . 109.0 ?
C10 C9 H9B . . 109.0 ?
H9A C9 H9B . . 107.8 ?
C15 C10 C11 . . 119.1(7) ?
C15 C10 C9 . . 121.4(7) ?
C11 C10 C9 . . 119.4(7) ?
C12 C11 C10 . . 120.7(8) ?
C12 C11 H11 . . 119.7 ?
C10 C11 H11 . . 119.7 ?
C13 C12 C11 . . 120.1(8) ?
C13 C12 H12 . . 119.9 ?
C11 C12 H12 . . 119.9 ?
C14 C13 C12 . . 120.0(8) ?
C14 C13 H13 . . 120.0 ?
C12 C13 H13 . . 120.0 ?
C13 C14 C15 . . 120.9(8) ?
C13 C14 H14 . . 119.6 ?
C15 C14 H14 . . 119.6 ?
C10 C15 C14 . . 119.1(8) ?
C10 C15 H15 . . 120.4 ?
C14 C15 H15 . . 120.4 ?
O3 C16 C17 . . 109.0(5) ?
O3 C16 C2 . . 105.5(5) ?
C17 C16 C2 . . 115.8(6) ?
O3 C16 H16 . . 108.8 ?
C17 C16 H16 . . 108.8 ?
C2 C16 H16 . . 108.8 ?
C18 C17 C22 . . 118.2(7) ?
C18 C17 C16 . . 122.0(6) ?
C22 C17 C16 . . 119.7(6) ?
C17 C18 C19 . . 120.9(6) ?
C17 C18 H18 . . 119.5 ?
C19 C18 H18 . . 119.5 ?
C20 C19 C18 . . 121.3(6) ?
C20 C19 H19 . . 119.3 ?
C18 C19 H19 . . 119.3 ?
C19 C20 C21 . . 118.0(7) ?
C19 C20 C23 . . 120.8(6) ?
C21 C20 C23 . . 121.2(6) ?
C22 C21 C20 . . 120.3(6) ?
C22 C21 H21 . . 119.8 ?
C20 C21 H21 . . 119.8 ?
C21 C22 C17 . . 121.1(6) ?
C21 C22 H22 . . 119.5 ?
C17 C22 H22 . . 119.5 ?
C20 C23 H23A . . 109.5 ?
C20 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C20 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
O5 C24 C25 . . 112.7(6) ?
O5 C24 H24A . . 109.0 ?
C25 C24 H24A . . 109.0 ?
O5 C24 H24B . . 109.0 ?
C25 C24 H24B . . 109.0 ?
H24A C24 H24B . . 107.8 ?
C24 C25 H25A . . 109.5 ?
C24 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C24 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
O6 C26 C27 . . 108.2(6) ?
O6 C26 H26A . . 110.1 ?
C27 C26 H26A . . 110.1 ?
O6 C26 H26B . . 110.1 ?
C27 C26 H26B . . 110.1 ?
H26A C26 H26B . . 108.4 ?
C26 C27 H27A . . 109.5 ?
C26 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C26 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
O7 C28 N2 . . 126.0(6) ?
O7 C28 C29 . . 125.5(6) ?
N2 C28 C29 . . 108.4(5) ?
O8 C29 C30 . . 114.9(5) ?
O8 C29 C43 . . 107.9(5) ?
C30 C29 C43 . . 112.9(5) ?
O8 C29 C28 . . 110.5(5) ?
C30 C29 C28 . . 101.7(5) ?
C43 C29 C28 . . 108.7(5) ?
C31 C30 C35 . . 120.9(6) ?
C31 C30 C29 . . 129.9(6) ?
C35 C30 C29 . . 109.2(6) ?
C30 C31 C32 . . 117.5(6) ?
C30 C31 H31 . . 121.3 ?
C32 C31 H31 . . 121.3 ?
C33 C32 C31 . . 122.1(6) ?
C33 C32 Br2 . . 119.6(5) ?
C31 C32 Br2 . . 118.3(5) ?
C32 C33 C34 . . 119.7(6) ?
C32 C33 H33 . . 120.1 ?
C34 C33 H33 . . 120.1 ?
C35 C34 C33 . . 118.5(6) ?
C35 C34 H34 . . 120.8 ?
C33 C34 H34 . . 120.8 ?
C34 C35 C30 . . 121.3(6) ?
C34 C35 N2 . . 129.1(6) ?
C30 C35 N2 . . 109.6(5) ?
N2 C36 C37 . . 115.4(5) ?
N2 C36 H36A . . 108.4 ?
C37 C36 H36A . . 108.4 ?
N2 C36 H36B . . 108.4 ?
C37 C36 H36B . . 108.4 ?
H36A C36 H36B . . 107.5 ?
C38 C37 C42 . . 118.5(7) ?
C38 C37 C36 . . 123.6(6) ?
C42 C37 C36 . . 117.9(6) ?
C37 C38 C39 . . 119.8(7) ?
C37 C38 H38 . . 120.1 ?
C39 C38 H38 . . 120.1 ?
C40 C39 C38 . . 121.9(7) ?
C40 C39 H39 . . 119.1 ?
C38 C39 H39 . . 119.1 ?
C39 C40 C41 . . 118.0(7) ?
C39 C40 H40 . . 121.0 ?
C41 C40 H40 . . 121.0 ?
C40 C41 C42 . . 121.3(7) ?
C40 C41 H41 . . 119.4 ?
C42 C41 H41 . . 119.4 ?
C41 C42 C37 . . 120.4(7) ?
C41 C42 H42 . . 119.8 ?
C37 C42 H42 . . 119.8 ?
O9 C43 C44 . . 110.2(5) ?
O9 C43 C29 . . 105.6(5) ?
C44 C43 C29 . . 116.4(5) ?
O9 C43 H43 . . 108.1 ?
C44 C43 H43 . . 108.1 ?
C29 C43 H43 . . 108.1 ?
C49 C44 C45 . . 118.5(6) ?
C49 C44 C43 . . 121.0(6) ?
C45 C44 C43 . . 120.5(6) ?
C46 C45 C44 . . 120.1(6) ?
C46 C45 H45 . . 119.9 ?
C44 C45 H45 . . 119.9 ?
C47 C46 C45 . . 121.9(6) ?
C47 C46 H46 . . 119.1 ?
C45 C46 H46 . . 119.1 ?
C46 C47 C48 . . 117.6(7) ?
C46 C47 C50 . . 121.8(6) ?
C48 C47 C50 . . 120.6(6) ?
C49 C48 C47 . . 121.2(6) ?
C49 C48 H48 . . 119.4 ?
C47 C48 H48 . . 119.4 ?
C48 C49 C44 . . 120.7(6) ?
C48 C49 H49 . . 119.6 ?
C44 C49 H49 . . 119.6 ?
C47 C50 H50A . . 109.5 ?
C47 C50 H50B . . 109.5 ?
H50A C50 H50B . . 109.5 ?
C47 C50 H50C . . 109.5 ?
H50A C50 H50C . . 109.5 ?
H50B C50 H50C . . 109.5 ?
C52 C51 O11 . . 108.8(6) ?
C52 C51 H51A . . 109.9 ?
O11 C51 H51A . . 109.9 ?
C52 C51 H51B . . 109.9 ?
O11 C51 H51B . . 109.9 ?
H51A C51 H51B . . 108.3 ?
C51 C52 H52A . . 109.5 ?
C51 C52 H52B . . 109.5 ?
H52A C52 H52B . . 109.5 ?
C51 C52 H52C . . 109.5 ?
H52A C52 H52C . . 109.5 ?
H52B C52 H52C . . 109.5 ?
O12 C53 C54 . . 108.0(6) ?
O12 C53 H53A . . 110.1 ?
C54 C53 H53A . . 110.1 ?
O12 C53 H53B . . 110.1 ?
C54 C53 H53B . . 110.1 ?
H53A C53 H53B . . 108.4 ?
C53 C54 H54A . . 109.5 ?
C53 C54 H54B . . 109.5 ?
H54A C54 H54B . . 109.5 ?
C53 C54 H54C . . 109.5 ?
H54A C54 H54C . . 109.5 ?
H54B C54 H54C . . 109.5 ?
O13 C55 N3 . . 127.0(6) ?
O13 C55 C56 . . 124.9(6) ?
N3 C55 C56 . . 108.1(5) ?
O14 C56 C57 . . 114.7(5) ?
O14 C56 C70 . . 105.9(5) ?
C57 C56 C70 . . 113.8(5) ?
O14 C56 C55 . . 111.9(5) ?
C57 C56 C55 . . 101.2(5) ?
C70 C56 C55 . . 109.4(5) ?
C58 C57 C62 . . 121.2(6) ?
C58 C57 C56 . . 129.6(6) ?
C62 C57 C56 . . 109.2(5) ?
C57 C58 C59 . . 116.5(6) ?
C57 C58 H58 . . 121.7 ?
C59 C58 H58 . . 121.7 ?
C60 C59 C58 . . 123.0(6) ?
C60 C59 Br3 . . 119.7(5) ?
C58 C59 Br3 . . 117.3(5) ?
C59 C60 C61 . . 119.5(6) ?
C59 C60 H60 . . 120.2 ?
C61 C60 H60 . . 120.2 ?
C62 C61 C60 . . 118.7(6) ?
C62 C61 H61 . . 120.7 ?
C60 C61 H61 . . 120.7 ?
C61 C62 C57 . . 120.9(6) ?
C61 C62 N3 . . 129.3(6) ?
C57 C62 N3 . . 109.8(6) ?
N3 C63 C64 . . 112.7(5) ?
N3 C63 H63A . . 109.0 ?
C64 C63 H63A . . 109.0 ?
N3 C63 H63B . . 109.0 ?
C64 C63 H63B . . 109.0 ?
H63A C63 H63B . . 107.8 ?
C69 C64 C65 . . 119.4(7) ?
C69 C64 C63 . . 121.0(7) ?
C65 C64 C63 . . 119.5(6) ?
C66 C65 C64 . . 120.2(7) ?
C66 C65 H65 . . 119.9 ?
C64 C65 H65 . . 119.9 ?
C67 C66 C65 . . 119.4(8) ?
C67 C66 H66 . . 120.3 ?
C65 C66 H66 . . 120.3 ?
C66 C67 C68 . . 121.1(8) ?
C66 C67 H67 . . 119.4 ?
C68 C67 H67 . . 119.4 ?
C67 C68 C69 . . 120.2(8) ?
C67 C68 H68 . . 119.9 ?
C69 C68 H68 . . 119.9 ?
C64 C69 C68 . . 119.7(7) ?
C64 C69 H69 . . 120.2 ?
C68 C69 H69 . . 120.2 ?
O15 C70 C71 . . 108.6(5) ?
O15 C70 C56 . . 105.3(5) ?
C71 C70 C56 . . 116.4(6) ?
O15 C70 H70 . . 108.8 ?
C71 C70 H70 . . 108.8 ?
C56 C70 H70 . . 108.8 ?
C72 C71 C76 . . 118.4(6) ?
C72 C71 C70 . . 121.9(6) ?
C76 C71 C70 . . 119.7(6) ?
C73 C72 C71 . . 120.1(6) ?
C73 C72 H72 . . 119.9 ?
C71 C72 H72 . . 119.9 ?
C74 C73 C72 . . 121.8(6) ?
C74 C73 H73 . . 119.1 ?
C72 C73 H73 . . 119.1 ?
C73 C74 C75 . . 118.1(7) ?
C73 C74 C77 . . 120.5(6) ?
C75 C74 C77 . . 121.4(6) ?
C76 C75 C74 . . 120.5(6) ?
C76 C75 H75 . . 119.8 ?
C74 C75 H75 . . 119.8 ?
C75 C76 C71 . . 121.1(6) ?
C75 C76 H76 . . 119.5 ?
C71 C76 H76 . . 119.5 ?
C74 C77 H77A . . 109.5 ?
C74 C77 H77B . . 109.5 ?
H77A C77 H77B . . 109.5 ?
C74 C77 H77C . . 109.5 ?
H77A C77 H77C . . 109.5 ?
H77B C77 H77C . . 109.5 ?
O17 C78 C79 . . 111.7(6) ?
O17 C78 H78A . . 109.3 ?
C79 C78 H78A . . 109.3 ?
O17 C78 H78B . . 109.3 ?
C79 C78 H78B . . 109.3 ?
H78A C78 H78B . . 107.9 ?
C78 C79 H79A . . 109.5 ?
C78 C79 H79B . . 109.5 ?
H79A C79 H79B . . 109.5 ?
C78 C79 H79C . . 109.5 ?
H79A C79 H79C . . 109.5 ?
H79B C79 H79C . . 109.5 ?
O18 C80 C81 . . 106.8(6) ?
O18 C80 H80A . . 110.4 ?
C81 C80 H80A . . 110.4 ?
O18 C80 H80B . . 110.4 ?
C81 C80 H80B . . 110.4 ?
H80A C80 H80B . . 108.6 ?
C80 C81 H81A . . 109.5 ?
C80 C81 H81B . . 109.5 ?
H81A C81 H81B . . 109.5 ?
C80 C81 H81C . . 109.5 ?
H81A C81 H81C . . 109.5 ?
H81B C81 H81C . . 109.5 ?
O19 C82 N4 . . 126.4(7) ?
O19 C82 C83 . . 125.2(6) ?
N4 C82 C83 . . 108.4(5) ?
O20 C83 C84 . . 115.4(6) ?
O20 C83 C97 . . 106.8(5) ?
C84 C83 C97 . . 112.2(5) ?
O20 C83 C82 . . 111.1(5) ?
C84 C83 C82 . . 102.3(5) ?
C97 C83 C82 . . 108.9(5) ?
C85 C84 C89 . . 121.2(6) ?
C85 C84 C83 . . 130.4(6) ?
C89 C84 C83 . . 108.4(6) ?
C84 C85 C86 . . 117.2(6) ?
C84 C85 H85 . . 121.4 ?
C86 C85 H85 . . 121.4 ?
C87 C86 C85 . . 121.9(7) ?
C87 C86 Br4 . . 119.7(5) ?
C85 C86 Br4 . . 118.4(5) ?
C86 C87 C88 . . 121.1(6) ?
C86 C87 H87 . . 119.4 ?
C88 C87 H87 . . 119.4 ?
C89 C88 C87 . . 117.2(7) ?
C89 C88 H88 . . 121.4 ?
C87 C88 H88 . . 121.4 ?
C88 C89 C84 . . 121.3(7) ?
C88 C89 N4 . . 128.7(7) ?
C84 C89 N4 . . 109.9(6) ?
N4 C90 C91 . . 115.8(6) ?
N4 C90 H90A . . 108.3 ?
C91 C90 H90A . . 108.3 ?
N4 C90 H90B . . 108.3 ?
C91 C90 H90B . . 108.3 ?
H90A C90 H90B . . 107.4 ?
C92 C91 C96 . . 118.6(7) ?
C92 C91 C90 . . 122.6(7) ?
C96 C91 C90 . . 118.7(6) ?
C91 C92 C93 . . 120.8(7) ?
C91 C92 H92 . . 119.6 ?
C93 C92 H92 . . 119.6 ?
C94 C93 C92 . . 120.7(7) ?
C94 C93 H93 . . 119.7 ?
C92 C93 H93 . . 119.7 ?
C95 C94 C93 . . 118.3(7) ?
C95 C94 H94 . . 120.8 ?
C93 C94 H94 . . 120.8 ?
C94 C95 C96 . . 121.0(7) ?
C94 C95 H95 . . 119.5 ?
C96 C95 H95 . . 119.5 ?
C95 C96 C91 . . 120.3(7) ?
C95 C96 H96 . . 119.9 ?
C91 C96 H96 . . 119.9 ?
O21 C97 C98 . . 109.6(5) ?
O21 C97 C83 . . 104.3(5) ?
C98 C97 C83 . . 116.7(5) ?
O21 C97 H97 . . 108.7 ?
C98 C97 H97 . . 108.7 ?
C83 C97 H97 . . 108.7 ?
C99 C98 C103 . . 118.3(7) ?
C99 C98 C97 . . 119.6(6) ?
C103 C98 C97 . . 122.1(6) ?
C98 C99 C100 . . 121.3(6) ?
C98 C99 H99 . . 119.4 ?
C100 C99 H99 . . 119.4 ?
C99 C100 C101 . . 120.4(7) ?
C99 C100 H100 . . 119.8 ?
C101 C100 H100 . . 119.8 ?
C102 C101 C100 . . 117.8(7) ?
C102 C101 C104 . . 121.2(6) ?
C100 C101 C104 . . 121.0(6) ?
C103 C102 C101 . . 121.6(6) ?
C103 C102 H102 . . 119.2 ?
C101 C102 H102 . . 119.2 ?
C102 C103 C98 . . 120.6(7) ?
C102 C103 H103 . . 119.7 ?
C98 C103 H103 . . 119.7 ?
C101 C104 H10A . . 109.5 ?
C101 C104 H10B . . 109.5 ?
H10A C104 H10B . . 109.5 ?
C101 C104 H10C . . 109.5 ?
H10A C104 H10C . . 109.5 ?
H10B C104 H10C . . 109.5 ?
C106 C105 O23 . . 108.3(6) ?
C106 C105 H10D . . 110.0 ?
O23 C105 H10D . . 110.0 ?
C106 C105 H10E . . 110.0 ?
O23 C105 H10E . . 110.0 ?
H10D C105 H10E . . 108.4 ?
C105 C106 H10F . . 109.5 ?
C105 C106 H10G . . 109.5 ?
H10F C106 H10G . . 109.5 ?
C105 C106 H10H . . 109.5 ?
H10F C106 H10H . . 109.5 ?
H10G C106 H10H . . 109.5 ?
O24 C107 C108 . . 107.3(6) ?
O24 C107 H10I . . 110.2 ?
C108 C107 H10I . . 110.2 ?
O24 C107 H10J . . 110.2 ?
C108 C107 H10J . . 110.2 ?
H10I C107 H10J . . 108.5 ?
C107 C108 H10K . . 109.5 ?
C107 C108 H10L . . 109.5 ?
H10K C108 H10L . . 109.5 ?
C107 C108 H10M . . 109.5 ?
H10K C108 H10M . . 109.5 ?
H10L C108 H10M . . 109.5 ?
C1 N1 C8 . . 111.0(5) ?
C1 N1 C9 . . 123.3(5) ?
C8 N1 C9 . . 123.6(5) ?
C28 N2 C35 . . 111.0(5) ?
C28 N2 C36 . . 123.2(5) ?
C35 N2 C36 . . 125.2(5) ?
C55 N3 C62 . . 111.6(5) ?
C55 N3 C63 . . 124.0(5) ?
C62 N3 C63 . . 123.2(5) ?
C82 N4 C89 . . 110.7(6) ?
C82 N4 C90 . . 121.6(6) ?
C89 N4 C90 . . 127.0(5) ?
C2 O2 H2 . . 109.5 ?
C16 O3 P1 . . 120.4(4) ?
C24 O5 P1 . . 122.3(5) ?
C26 O6 P1 . . 120.2(5) ?
C29 O8 H8 . . 109.5 ?
C43 O9 P2 . . 129.6(4) ?
C51 O11 P2 . . 120.6(4) ?
C53 O12 P2 . . 120.7(4) ?
C56 O14 H14A . . 109.5 ?
C70 O15 P3 . . 120.5(4) ?
C78 O17 P3 . . 122.8(5) ?
C80 O18 P3 . . 119.7(5) ?
C83 O20 H20 . . 109.5 ?
C97 O21 P4 . . 126.8(4) ?
C105 O23 P4 . . 119.0(5) ?
C107 O24 P4 . . 120.2(4) ?
O4 P1 O5 . . 111.3(3) ?
O4 P1 O6 . . 114.4(3) ?
O5 P1 O6 . . 107.4(3) ?
O4 P1 O3 . . 117.6(3) ?
O5 P1 O3 . . 103.5(3) ?
O6 P1 O3 . . 101.5(3) ?
O10 P2 O11 . . 114.9(3) ?
O10 P2 O9 . . 110.1(3) ?
O11 P2 O9 . . 104.0(3) ?
O10 P2 O12 . . 114.6(3) ?
O11 P2 O12 . . 103.9(2) ?
O9 P2 O12 . . 108.5(2) ?
O16 P3 O17 . . 111.5(3) ?
O16 P3 O15 . . 117.3(3) ?
O17 P3 O15 . . 103.2(3) ?
O16 P3 O18 . . 114.4(3) ?
O17 P3 O18 . . 107.5(3) ?
O15 P3 O18 . . 101.9(3) ?
O22 P4 O23 . . 116.2(3) ?
O22 P4 O21 . . 109.9(3) ?
O23 P4 O21 . . 103.0(3) ?
O22 P4 O24 . . 114.6(3) ?
O23 P4 O24 . . 103.9(3) ?
O21 P4 O24 . . 108.3(3) ?



