# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1420997'
_audit_update_record             
;
2015-08-28 deposited with the CCDC.
2016-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C87 H75 N7 O3'
_chemical_formula_weight         1266.54

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'

_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                   13.720(4)
_cell_length_b                   15.939(5)
_cell_length_c                   19.972(6)
_cell_angle_alpha                70.578(7)
_cell_angle_beta                 78.928(7)
_cell_angle_gamma                70.749(7)
_cell_volume                     3872(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.086
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1340
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9836
_exptl_absorpt_correction_T_max  0.9869
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 277 65 ' '
2 0.147 0.895 0.419 29 3 ' '
3 0.221 0.292 0.323 10 0 ' '
4 0.500 0.500 0.500 71 7 ' '
5 0.434 -0.021 0.705 18 1 ' '
6 0.472 0.220 0.219 8 0 ' '
7 0.528 0.780 0.781 8 0 ' '
8 0.565 0.021 0.295 18 1 ' '
9 0.779 0.708 0.677 10 0 ' '
10 0.853 0.105 0.581 29 3 ' '
_platon_squeeze_details          
;
;


_diffrn_ambient_temperature      296(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 APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21516
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_sigmaI/netI    0.1425
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.41
_diffrn_reflns_theta_max         25.02
_reflns_number_total             13404
_reflns_number_gt                5258
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0200P)²+2.2000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         13404
_refine_ls_number_parameters     851
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1900
_refine_ls_R_factor_gt           0.0829
_refine_ls_wR_factor_ref         0.1891
_refine_ls_wR_factor_gt          0.1656
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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
C81 C 0.6977(4) -0.1893(3) 0.1580(2) 0.119(2) Uani 1 1 d G . .
H81 H 0.6807 -0.2195 0.2053 0.143 Uiso 1 1 calc R . .
C76 C 0.6255(3) -0.1117(3) 0.1206(3) 0.0841(16) Uani 1 1 d G . .
C77 C 0.6509(4) -0.0666(3) 0.0499(2) 0.0967(18) Uani 1 1 d G . .
H77 H 0.6026 -0.0146 0.0249 0.116 Uiso 1 1 calc R . .
C78 C 0.7485(4) -0.0991(4) 0.0167(2) 0.138(3) Uani 1 1 d G . .
H78 H 0.7655 -0.0689 -0.0306 0.165 Uiso 1 1 calc R . .
C79 C 0.8207(3) -0.1767(4) 0.0541(4) 0.175(4) Uani 1 1 d G . .
H79 H 0.8860 -0.1985 0.0319 0.210 Uiso 1 1 calc R . .
C80 C 0.7953(3) -0.2218(3) 0.1248(4) 0.164(4) Uani 1 1 d G . .
H80 H 0.8436 -0.2738 0.1499 0.197 Uiso 1 1 calc R . .
C12 C 0.7667(4) 0.5896(3) 0.4144(2) 0.0789(15) Uani 1 1 d G . .
C13 C 0.8144(3) 0.6516(4) 0.3639(2) 0.144(3) Uani 1 1 d G . .
H13 H 0.8792 0.6295 0.3411 0.173 Uiso 1 1 calc R . .
C14 C 0.7654(6) 0.7465(4) 0.3475(3) 0.229(7) Uani 1 1 d G . .
H14 H 0.7973 0.7879 0.3138 0.275 Uiso 1 1 calc R . .
C15 C 0.6686(6) 0.7794(3) 0.3816(4) 0.243(8) Uani 1 1 d G . .
H15 H 0.6358 0.8429 0.3706 0.291 Uiso 1 1 calc R . .
C16 C 0.6209(4) 0.7174(4) 0.4320(3) 0.193(5) Uani 1 1 d G . .
H16 H 0.5561 0.7394 0.4548 0.232 Uiso 1 1 calc R . .
C17 C 0.6699(4) 0.6225(4) 0.4484(2) 0.138(3) Uani 1 1 d G . .
H17 H 0.6380 0.5810 0.4822 0.166 Uiso 1 1 calc R . .
O1 O 0.89728(18) 0.5885(2) 0.03276(13) 0.0567(8) Uani 1 1 d . . .
O2 O 0.79659(19) 0.3426(2) -0.03138(14) 0.0598(8) Uani 1 1 d . . .
O3 O 0.4474(2) 0.4222(2) -0.05220(16) 0.0725(9) Uani 1 1 d . . .
N1 N 0.7485(2) 0.5559(2) -0.15448(16) 0.0493(9) Uani 1 1 d . . .
N2 N 0.7603(2) 0.6007(2) -0.02161(16) 0.0510(9) Uani 1 1 d . . .
H90 H 0.7052 0.5839 -0.0168 0.061 Uiso 1 1 calc R . .
N3 N 0.7490(2) 0.5596(2) 0.10025(16) 0.0457(8) Uani 1 1 d . . .
H91 H 0.6863 0.5624 0.0972 0.055 Uiso 1 1 calc R . .
N4 N 0.9324(2) 0.3988(2) -0.08961(16) 0.0540(10) Uani 1 1 d . . .
H92 H 0.9885 0.4092 -0.0858 0.065 Uiso 1 1 calc R . .
N5 N 0.9106(2) 0.3513(2) 0.03431(17) 0.0510(9) Uani 1 1 d . . .
H93 H 0.9655 0.3668 0.0330 0.061 Uiso 1 1 calc R . .
N6 N 0.6007(2) 0.4569(3) -0.0801(2) 0.0682(11) Uani 1 1 d . . .
H94 H 0.6634 0.4396 -0.0692 0.082 Uiso 1 1 calc R . .
N7 N 0.5905(2) 0.3213(3) 0.0033(2) 0.0675(11) Uani 1 1 d . . .
H95 H 0.6511 0.3185 0.0112 0.081 Uiso 1 1 calc R . .
C1 C 0.7344(3) 0.6492(3) -0.1486(2) 0.0580(12) Uani 1 1 d . . .
H1A H 0.6616 0.6770 -0.1363 0.070 Uiso 1 1 calc R . .
H1B H 0.7548 0.6881 -0.1945 0.070 Uiso 1 1 calc R . .
C2 C 0.7984(3) 0.6466(3) -0.0920(2) 0.0605(12) Uani 1 1 d . . .
H2A H 0.8706 0.6139 -0.1016 0.073 Uiso 1 1 calc R . .
H2B H 0.7944 0.7095 -0.0946 0.073 Uiso 1 1 calc R . .
C3 C 0.8076(3) 0.5827(3) 0.0374(2) 0.0441(10) Uani 1 1 d . . .
C4 C 0.7796(3) 0.5317(3) 0.1699(2) 0.0410(10) Uani 1 1 d . . .
C5 C 0.8769(3) 0.4761(3) 0.1879(2) 0.0468(10) Uani 1 1 d . . .
H5 H 0.9278 0.4593 0.1527 0.056 Uiso 1 1 calc R . .
C6 C 0.8997(3) 0.4446(3) 0.2589(2) 0.0538(11) Uani 1 1 d . . .
H6 H 0.9651 0.4048 0.2703 0.065 Uiso 1 1 calc R . .
C7 C 0.8289(3) 0.4705(3) 0.3127(2) 0.0508(11) Uani 1 1 d . . .
C8 C 0.7305(3) 0.5289(3) 0.2934(2) 0.0560(12) Uani 1 1 d . . .
H8 H 0.6807 0.5482 0.3281 0.067 Uiso 1 1 calc R . .
C9 C 0.7063(3) 0.5582(3) 0.2235(2) 0.0538(11) Uani 1 1 d . . .
H9 H 0.6402 0.5962 0.2121 0.065 Uiso 1 1 calc R . .
C10 C 0.8539(3) 0.4349(3) 0.3886(2) 0.0524(11) Uani 1 1 d . . .
C11 C 0.8204(3) 0.4861(3) 0.4348(2) 0.0623(12) Uani 1 1 d . . .
C18 C 0.8322(3) 0.4445(4) 0.5135(2) 0.0689(14) Uani 1 1 d . . .
C19 C 0.8064(4) 0.3639(4) 0.5529(3) 0.0792(15) Uani 1 1 d . . .
H19 H 0.7813 0.3331 0.5310 0.095 Uiso 1 1 calc R . .
C20 C 0.8677(4) 0.4905(4) 0.5488(3) 0.0987(19) Uani 1 1 d . . .
H20 H 0.8822 0.5461 0.5230 0.118 Uiso 1 1 calc R . .
C21 C 0.8816(5) 0.4551(7) 0.6208(4) 0.126(3) Uani 1 1 d . . .
H21 H 0.9084 0.4847 0.6428 0.151 Uiso 1 1 calc R . .
C22 C 0.8553(5) 0.3763(7) 0.6585(4) 0.120(3) Uani 1 1 d . . .
H22 H 0.8622 0.3533 0.7072 0.144 Uiso 1 1 calc R . .
C23 C 0.8185(4) 0.3290(4) 0.6267(3) 0.099(2) Uani 1 1 d . . .
H23 H 0.8018 0.2747 0.6537 0.119 Uiso 1 1 calc R . .
C24 C 0.9247(3) 0.3372(3) 0.4092(2) 0.0546(11) Uani 1 1 d . . .
C25 C 1.0160(4) 0.3150(4) 0.4399(3) 0.0827(16) Uani 1 1 d . . .
H25 H 1.0324 0.3613 0.4501 0.099 Uiso 1 1 calc R . .
C26 C 0.9033(4) 0.2644(4) 0.3975(2) 0.0760(15) Uani 1 1 d . . .
H26 H 0.8426 0.2768 0.3772 0.091 Uiso 1 1 calc R . .
C27 C 0.9685(5) 0.1732(4) 0.4148(3) 0.0947(18) Uani 1 1 d . . .
H27 H 0.9507 0.1260 0.4068 0.114 Uiso 1 1 calc R . .
C28 C 1.0592(5) 0.1546(5) 0.4436(3) 0.111(2) Uani 1 1 d . . .
H28 H 1.1043 0.0947 0.4549 0.133 Uiso 1 1 calc R . .
C29 C 1.0828(5) 0.2265(6) 0.4558(3) 0.111(2) Uani 1 1 d . . .
H29 H 1.1444 0.2147 0.4749 0.133 Uiso 1 1 calc R . .
C30 C 0.8511(3) 0.5230(3) -0.1929(2) 0.0595(13) Uani 1 1 d . . .
H30A H 0.8963 0.5578 -0.1910 0.071 Uiso 1 1 calc R . .
H30B H 0.8424 0.5348 -0.2425 0.071 Uiso 1 1 calc R . .
C31 C 0.9020(3) 0.4187(3) -0.1602(2) 0.0575(12) Uani 1 1 d . . .
H31A H 0.8537 0.3846 -0.1573 0.069 Uiso 1 1 calc R . .
H31B H 0.9627 0.3978 -0.1910 0.069 Uiso 1 1 calc R . .
C32 C 0.8759(3) 0.3645(3) -0.0299(2) 0.0450(10) Uani 1 1 d . . .
C33 C 0.8625(3) 0.3142(3) 0.1023(2) 0.0450(10) Uani 1 1 d . . .
C34 C 0.9214(3) 0.2528(3) 0.1570(2) 0.0541(11) Uani 1 1 d . . .
H34 H 0.9934 0.2357 0.1490 0.065 Uiso 1 1 calc R . .
C35 C 0.7543(3) 0.3414(3) 0.1166(2) 0.0476(10) Uani 1 1 d . . .
H35 H 0.7133 0.3858 0.0816 0.057 Uiso 1 1 calc R . .
C36 C 0.7079(3) 0.3022(3) 0.1829(2) 0.0516(11) Uani 1 1 d . . .
H36 H 0.6360 0.3196 0.1908 0.062 Uiso 1 1 calc R . .
C37 C 0.7663(3) 0.2377(3) 0.2377(2) 0.0479(10) Uani 1 1 d . . .
C38 C 0.8744(3) 0.2164(3) 0.2238(2) 0.0538(11) Uani 1 1 d . . .
H38 H 0.9158 0.1769 0.2602 0.065 Uiso 1 1 calc R . .
C39 C 0.7132(3) 0.1962(3) 0.3081(2) 0.0531(11) Uani 1 1 d . . .
C40 C 0.6159(3) 0.2590(3) 0.3316(2) 0.0547(11) Uani 1 1 d . . .
C41 C 0.5235(4) 0.2357(4) 0.3514(2) 0.0742(14) Uani 1 1 d . . .
H41 H 0.5222 0.1773 0.3524 0.089 Uiso 1 1 calc R . .
C42 C 0.4317(4) 0.2989(5) 0.3701(2) 0.0866(18) Uani 1 1 d . . .
H42 H 0.3702 0.2825 0.3826 0.104 Uiso 1 1 calc R . .
C43 C 0.4324(5) 0.3846(5) 0.3701(3) 0.096(2) Uani 1 1 d . . .
H43 H 0.3716 0.4257 0.3834 0.116 Uiso 1 1 calc R . .
C44 C 0.5222(5) 0.4102(5) 0.3506(3) 0.104(2) Uani 1 1 d . . .
H44 H 0.5225 0.4684 0.3506 0.124 Uiso 1 1 calc R . .
C45 C 0.6116(4) 0.3492(4) 0.3310(2) 0.0756(14) Uani 1 1 d . . .
H45 H 0.6717 0.3679 0.3167 0.091 Uiso 1 1 calc R . .
C46 C 0.7039(3) 0.0703(3) 0.4230(3) 0.0677(13) Uani 1 1 d . . .
C47 C 0.6996(4) 0.1129(4) 0.4736(3) 0.0881(17) Uani 1 1 d . . .
H47 H 0.7222 0.1655 0.4613 0.106 Uiso 1 1 calc R . .
C48 C 0.6609(5) 0.0769(6) 0.5437(3) 0.120(3) Uani 1 1 d . . .
H48 H 0.6584 0.1059 0.5776 0.143 Uiso 1 1 calc R . .
C49 C 0.6261(6) -0.0014(7) 0.5639(4) 0.136(3) Uani 1 1 d . . .
H49 H 0.6001 -0.0242 0.6107 0.163 Uiso 1 1 calc R . .
C50 C 0.6306(5) -0.0441(5) 0.5143(4) 0.128(3) Uani 1 1 d . . .
H50 H 0.6073 -0.0964 0.5274 0.154 Uiso 1 1 calc R . .
C51 C 0.6698(4) -0.0105(4) 0.4438(3) 0.0938(17) Uani 1 1 d . . .
H51 H 0.6735 -0.0410 0.4106 0.113 Uiso 1 1 calc R . .
C52 C 0.7459(3) 0.1050(3) 0.3471(2) 0.0576(12) Uani 1 1 d . . .
C53 C 0.8252(4) 0.0325(3) 0.3190(3) 0.0668(13) Uani 1 1 d . . .
C54 C 0.8169(4) 0.0231(4) 0.2527(3) 0.0863(16) Uani 1 1 d . . .
H54 H 0.7636 0.0653 0.2256 0.104 Uiso 1 1 calc R . .
C55 C 0.8853(6) -0.0468(5) 0.2269(4) 0.120(2) Uani 1 1 d . . .
H55 H 0.8807 -0.0511 0.1824 0.144 Uiso 1 1 calc R . .
C56 C 0.9615(6) -0.1104(5) 0.2699(5) 0.135(3) Uani 1 1 d . . .
H56 H 1.0074 -0.1592 0.2540 0.162 Uiso 1 1 calc R . .
C57 C 0.9028(4) -0.0344(4) 0.3597(3) 0.0935(18) Uani 1 1 d . . .
H57 H 0.9078 -0.0314 0.4046 0.112 Uiso 1 1 calc R . .
C58 C 0.9718(5) -0.1040(5) 0.3352(4) 0.123(2) Uani 1 1 d . . .
H58 H 1.0250 -0.1467 0.3621 0.147 Uiso 1 1 calc R . .
C59 C 0.6608(3) 0.5550(3) -0.1879(2) 0.0621(12) Uani 1 1 d . . .
H59A H 0.6840 0.5047 -0.2096 0.075 Uiso 1 1 calc R . .
H59B H 0.6400 0.6128 -0.2254 0.075 Uiso 1 1 calc R . .
C60 C 0.5687(3) 0.5430(3) -0.1352(2) 0.0637(13) Uani 1 1 d . . .
H60A H 0.5425 0.5944 -0.1147 0.076 Uiso 1 1 calc R . .
H60B H 0.5138 0.5419 -0.1588 0.076 Uiso 1 1 calc R . .
C61 C 0.5412(3) 0.4013(3) -0.0441(2) 0.0542(11) Uani 1 1 d . . .
C62 C 0.5571(3) 0.2427(3) 0.0411(2) 0.0546(11) Uani 1 1 d . . .
C63 C 0.4689(3) 0.2266(3) 0.0289(2) 0.0589(12) Uani 1 1 d . . .
H63 H 0.4270 0.2708 -0.0057 0.071 Uiso 1 1 calc R . .
C64 C 0.4433(3) 0.1466(3) 0.0670(3) 0.0627(12) Uani 1 1 d . . .
H64 H 0.3836 0.1384 0.0579 0.075 Uiso 1 1 calc R . .
C65 C 0.5020(4) 0.0786(4) 0.1179(3) 0.0769(15) Uani 1 1 d . . .
C66 C 0.5902(4) 0.0935(4) 0.1310(3) 0.0909(18) Uani 1 1 d . . .
H66 H 0.6323 0.0479 0.1648 0.109 Uiso 1 1 calc R . .
C67 C 0.6162(4) 0.1738(3) 0.0953(3) 0.0725(14) Uani 1 1 d . . .
H67 H 0.6736 0.1831 0.1069 0.087 Uiso 1 1 calc R . .
C68 C 0.4594(4) -0.0106(5) 0.1612(3) 0.095(2) Uani 1 1 d . . .
C69 C 0.3531(4) 0.0137(3) 0.1996(3) 0.0735(14) Uani 1 1 d . . .
C70 C 0.3319(5) 0.0739(4) 0.2391(3) 0.107(2) Uani 1 1 d . . .
H70 H 0.3847 0.0959 0.2433 0.128 Uiso 1 1 calc R . .
C71 C 0.2312(8) 0.1046(7) 0.2741(4) 0.160(4) Uani 1 1 d . . .
H71 H 0.2158 0.1447 0.3019 0.192 Uiso 1 1 calc R . .
C72 C 0.1589(9) 0.0683(9) 0.2625(7) 0.216(7) Uani 1 1 d . . .
H72 H 0.0919 0.0876 0.2834 0.259 Uiso 1 1 calc R . .
C73 C 0.1741(6) 0.0096(9) 0.2254(6) 0.195(5) Uani 1 1 d . . .
H73 H 0.1222 -0.0148 0.2233 0.234 Uiso 1 1 calc R . .
C74 C 0.2716(5) -0.0136(5) 0.1898(4) 0.130(3) Uani 1 1 d . . .
H74 H 0.2831 -0.0485 0.1583 0.156 Uiso 1 1 calc R . .
C75 C 0.5174(5) -0.0857(5) 0.1585(4) 0.111(2) Uani 1 1 d . . .
C82 C 0.4722(5) -0.1723(4) 0.1994(4) 0.0996(19) Uani 1 1 d . . .
C83 C 0.4512(5) -0.2188(5) 0.1572(4) 0.123(2) Uani 1 1 d . . .
H83 H 0.4576 -0.1971 0.1077 0.148 Uiso 1 1 calc R . .
C84 C 0.4203(6) -0.2986(7) 0.1931(8) 0.166(5) Uani 1 1 d . . .
H84 H 0.4047 -0.3305 0.1671 0.199 Uiso 1 1 calc R . .
C85 C 0.4129(8) -0.3297(8) 0.2636(8) 0.172(7) Uani 1 1 d . . .
H85 H 0.3914 -0.3829 0.2853 0.206 Uiso 1 1 calc R . .
C86 C 0.4341(6) -0.2900(7) 0.3045(7) 0.157(4) Uani 1 1 d . . .
H86 H 0.4306 -0.3160 0.3537 0.188 Uiso 1 1 calc R . .
C87 C 0.4628(5) -0.2060(5) 0.2723(4) 0.117(2) Uani 1 1 d . . .
H87 H 0.4749 -0.1747 0.3003 0.141 Uiso 1 1 calc R . .


_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
C81 C76 1.3900 . ?
C81 C80 1.3900 . ?
C81 H81 0.9300 . ?
C76 C77 1.3900 . ?
C76 C75 1.522(7) . ?
C77 C78 1.3900 . ?
C77 H77 0.9300 . ?
C78 C79 1.3900 . ?
C78 H78 0.9300 . ?
C79 C80 1.3900 . ?
C79 H79 0.9300 . ?
C80 H80 0.9300 . ?
C12 C13 1.3900 . ?
C12 C17 1.3900 . ?
C12 C11 1.515(6) . ?
C13 C14 1.3900 . ?
C13 H13 0.9300 . ?
C14 C15 1.3900 . ?
C14 H14 0.9300 . ?
C15 C16 1.3900 . ?
C15 H15 0.9300 . ?
C16 C17 1.3900 . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
O1 C3 1.248(4) . ?
O2 C32 1.256(4) . ?
O3 C61 1.246(4) . ?
N1 C1 1.477(5) . ?
N1 C30 1.487(5) . ?
N1 C59 1.491(4) . ?
N2 C3 1.356(4) . ?
N2 C2 1.439(5) . ?
N2 H90 0.8600 . ?
N3 C3 1.364(5) . ?
N3 C4 1.414(4) . ?
N3 H91 0.8600 . ?
N4 C32 1.346(4) . ?
N4 C31 1.450(4) . ?
N4 H92 0.8600 . ?
N5 C32 1.379(4) . ?
N5 C33 1.418(5) . ?
N5 H93 0.8600 . ?
N6 C61 1.340(5) . ?
N6 C60 1.440(5) . ?
N6 H94 0.8600 . ?
N7 C61 1.362(5) . ?
N7 C62 1.402(5) . ?
N7 H95 0.8600 . ?
C1 C2 1.542(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C4 C5 1.375(5) . ?
C4 C9 1.394(5) . ?
C5 C6 1.398(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.377(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.403(5) . ?
C7 C10 1.496(5) . ?
C8 C9 1.386(5) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.349(5) . ?
C10 C24 1.506(6) . ?
C11 C18 1.507(6) . ?
C18 C19 1.383(7) . ?
C18 C20 1.408(7) . ?
C19 C23 1.413(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.385(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.357(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.386(9) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C26 1.385(6) . ?
C24 C25 1.387(6) . ?
C25 C29 1.375(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.400(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.374(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.393(8) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.538(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C33 C34 1.381(5) . ?
C33 C35 1.403(5) . ?
C34 C38 1.391(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.391(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.394(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.401(5) . ?
C37 C39 1.501(5) . ?
C38 H38 0.9300 . ?
C39 C52 1.368(5) . ?
C39 C40 1.482(6) . ?
C40 C41 1.387(6) . ?
C40 C45 1.415(6) . ?
C41 C42 1.404(7) . ?
C41 H41 0.9300 . ?
C42 C43 1.369(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.370(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.374(7) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 C47 1.376(6) . ?
C46 C51 1.421(7) . ?
C46 C52 1.501(6) . ?
C47 C48 1.396(7) . ?
C47 H47 0.9300 . ?
C48 C49 1.389(10) . ?
C48 H48 0.9300 . ?
C49 C50 1.358(10) . ?
C49 H49 0.9300 . ?
C50 C51 1.397(8) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 C53 1.484(6) . ?
C53 C57 1.393(6) . ?
C53 C54 1.411(6) . ?
C54 C55 1.375(7) . ?
C54 H54 0.9300 . ?
C55 C56 1.387(9) . ?
C55 H55 0.9300 . ?
C56 C58 1.378(9) . ?
C56 H56 0.9300 . ?
C57 C58 1.364(8) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C59 C60 1.502(5) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C62 C63 1.396(5) . ?
C62 C67 1.413(6) . ?
C63 C64 1.370(6) . ?
C63 H63 0.9300 . ?
C64 C65 1.365(6) . ?
C64 H64 0.9300 . ?
C65 C66 1.394(7) . ?
C65 C68 1.627(8) . ?
C66 C67 1.367(6) . ?
C66 H66 0.9300 . ?
C67 H67 0.9300 . ?
C68 C75 1.211(7) . ?
C68 C69 1.504(7) . ?
C69 C70 1.363(7) . ?
C69 C74 1.394(7) . ?
C70 C71 1.431(10) . ?
C70 H70 0.9300 . ?
C71 C72 1.388(14) . ?
C71 H71 0.9300 . ?
C72 C73 1.320(14) . ?
C72 H72 0.9300 . ?
C73 C74 1.384(10) . ?
C73 H73 0.9300 . ?
C74 H74 0.9300 . ?
C75 C82 1.605(9) . ?
C82 C87 1.369(8) . ?
C82 C83 1.411(8) . ?
C83 C84 1.394(11) . ?
C83 H83 0.9300 . ?
C84 C85 1.324(13) . ?
C84 H84 0.9300 . ?
C85 C86 1.307(13) . ?
C85 H85 0.9300 . ?
C86 C87 1.427(10) . ?
C86 H86 0.9300 . ?
C87 H87 0.9300 . ?

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
C76 C81 C80 120.0 . . ?
C76 C81 H81 120.0 . . ?
C80 C81 H81 120.0 . . ?
C81 C76 C77 120.0 . . ?
C81 C76 C75 116.8(5) . . ?
C77 C76 C75 123.0(4) . . ?
C78 C77 C76 120.0 . . ?
C78 C77 H77 120.0 . . ?
C76 C77 H77 120.0 . . ?
C77 C78 C79 120.0 . . ?
C77 C78 H78 120.0 . . ?
C79 C78 H78 120.0 . . ?
C80 C79 C78 120.0 . . ?
C80 C79 H79 120.0 . . ?
C78 C79 H79 120.0 . . ?
C79 C80 C81 120.0 . . ?
C79 C80 H80 120.0 . . ?
C81 C80 H80 120.0 . . ?
C13 C12 C17 120.0 . . ?
C13 C12 C11 120.8(4) . . ?
C17 C12 C11 119.1(4) . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C12 120.0 . . ?
C16 C17 H17 120.0 . . ?
C12 C17 H17 120.0 . . ?
C1 N1 C30 110.1(3) . . ?
C1 N1 C59 111.0(3) . . ?
C30 N1 C59 112.8(3) . . ?
C3 N2 C2 122.7(3) . . ?
C3 N2 H90 118.7 . . ?
C2 N2 H90 118.7 . . ?
C3 N3 C4 127.4(3) . . ?
C3 N3 H91 116.3 . . ?
C4 N3 H91 116.3 . . ?
C32 N4 C31 122.3(3) . . ?
C32 N4 H92 118.9 . . ?
C31 N4 H92 118.9 . . ?
C32 N5 C33 124.9(3) . . ?
C32 N5 H93 117.5 . . ?
C33 N5 H93 117.5 . . ?
C61 N6 C60 125.7(3) . . ?
C61 N6 H94 117.2 . . ?
C60 N6 H94 117.2 . . ?
C61 N7 C62 129.6(3) . . ?
C61 N7 H95 115.2 . . ?
C62 N7 H95 115.2 . . ?
N1 C1 C2 112.5(3) . . ?
N1 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
N2 C2 C1 110.7(3) . . ?
N2 C2 H2A 109.5 . . ?
C1 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
O1 C3 N2 121.4(4) . . ?
O1 C3 N3 124.0(3) . . ?
N2 C3 N3 114.6(3) . . ?
C5 C4 C9 118.5(3) . . ?
C5 C4 N3 123.0(3) . . ?
C9 C4 N3 118.5(3) . . ?
C4 C5 C6 120.2(4) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C7 C6 C5 122.4(4) . . ?
C7 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C6 C7 C8 116.9(4) . . ?
C6 C7 C10 121.7(4) . . ?
C8 C7 C10 121.4(4) . . ?
C9 C8 C7 121.2(4) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C4 120.9(4) . . ?
C8 C9 H9 119.6 . . ?
C4 C9 H9 119.6 . . ?
C11 C10 C7 123.8(4) . . ?
C11 C10 C24 121.8(4) . . ?
C7 C10 C24 114.4(4) . . ?
C10 C11 C18 122.5(4) . . ?
C10 C11 C12 124.6(4) . . ?
C18 C11 C12 112.9(4) . . ?
C19 C18 C20 118.6(5) . . ?
C19 C18 C11 122.3(5) . . ?
C20 C18 C11 119.0(5) . . ?
C18 C19 C23 119.5(5) . . ?
C18 C19 H19 120.3 . . ?
C23 C19 H19 120.3 . . ?
C21 C20 C18 121.8(6) . . ?
C21 C20 H20 119.1 . . ?
C18 C20 H20 119.1 . . ?
C22 C21 C20 118.5(7) . . ?
C22 C21 H21 120.7 . . ?
C20 C21 H21 120.7 . . ?
C21 C22 C23 122.0(7) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 H22 119.0 . . ?
C22 C23 C19 119.5(6) . . ?
C22 C23 H23 120.3 . . ?
C19 C23 H23 120.3 . . ?
C26 C24 C25 116.0(5) . . ?
C26 C24 C10 121.8(4) . . ?
C25 C24 C10 122.2(5) . . ?
C29 C25 C24 122.1(6) . . ?
C29 C25 H25 119.0 . . ?
C24 C25 H25 118.9 . . ?
C24 C26 C27 123.2(5) . . ?
C24 C26 H26 118.4 . . ?
C27 C26 H26 118.4 . . ?
C28 C27 C26 118.8(6) . . ?
C28 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
C27 C28 C29 119.1(6) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C25 C29 C28 120.6(6) . . ?
C25 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
N1 C30 C31 111.7(3) . . ?
N1 C30 H30A 109.3 . . ?
C31 C30 H30A 109.3 . . ?
N1 C30 H30B 109.3 . . ?
C31 C30 H30B 109.3 . . ?
H30A C30 H30B 107.9 . . ?
N4 C31 C30 111.9(3) . . ?
N4 C31 H31A 109.2 . . ?
C30 C31 H31A 109.2 . . ?
N4 C31 H31B 109.2 . . ?
C30 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
O2 C32 N4 122.4(3) . . ?
O2 C32 N5 120.5(4) . . ?
N4 C32 N5 117.1(3) . . ?
C34 C33 C35 118.4(4) . . ?
C34 C33 N5 120.7(3) . . ?
C35 C33 N5 120.9(3) . . ?
C33 C34 C38 120.8(4) . . ?
C33 C34 H34 119.6 . . ?
C38 C34 H34 119.6 . . ?
C36 C35 C33 120.3(3) . . ?
C36 C35 H35 119.8 . . ?
C33 C35 H35 119.8 . . ?
C35 C36 C37 121.8(4) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 H36 119.1 . . ?
C36 C37 C38 116.9(4) . . ?
C36 C37 C39 120.1(3) . . ?
C38 C37 C39 123.0(4) . . ?
C34 C38 C37 121.6(4) . . ?
C34 C38 H38 119.2 . . ?
C37 C38 H38 119.2 . . ?
C52 C39 C40 120.4(4) . . ?
C52 C39 C37 123.8(4) . . ?
C40 C39 C37 115.6(3) . . ?
C41 C40 C45 116.3(4) . . ?
C41 C40 C39 122.7(4) . . ?
C45 C40 C39 120.9(4) . . ?
C40 C41 C42 121.0(5) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
C43 C42 C41 120.4(5) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C44 120.3(6) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C43 C44 C45 119.5(6) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
C44 C45 C40 122.6(5) . . ?
C44 C45 H45 118.7 . . ?
C40 C45 H45 118.7 . . ?
C47 C46 C51 118.8(5) . . ?
C47 C46 C52 122.2(5) . . ?
C51 C46 C52 119.0(5) . . ?
C46 C47 C48 119.7(6) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
C49 C48 C47 121.6(8) . . ?
C49 C48 H48 119.2 . . ?
C47 C48 H48 119.2 . . ?
C50 C49 C48 119.0(8) . . ?
C50 C49 H49 120.5 . . ?
C48 C49 H49 120.5 . . ?
C49 C50 C51 120.9(8) . . ?
C49 C50 H50 119.5 . . ?
C51 C50 H50 119.5 . . ?
C50 C51 C46 119.9(6) . . ?
C50 C51 H51 120.0 . . ?
C46 C51 H51 120.0 . . ?
C39 C52 C53 123.6(4) . . ?
C39 C52 C46 122.0(4) . . ?
C53 C52 C46 114.3(4) . . ?
C57 C53 C54 117.6(5) . . ?
C57 C53 C52 121.8(5) . . ?
C54 C53 C52 120.2(4) . . ?
C55 C54 C53 121.9(5) . . ?
C55 C54 H54 119.1 . . ?
C53 C54 H54 119.1 . . ?
C54 C55 C56 117.5(6) . . ?
C54 C55 H55 121.3 . . ?
C56 C55 H55 121.3 . . ?
C58 C56 C55 122.4(7) . . ?
C58 C56 H56 118.8 . . ?
C55 C56 H56 118.8 . . ?
C58 C57 C53 121.4(6) . . ?
C58 C57 H57 119.3 . . ?
C53 C57 H57 119.3 . . ?
C57 C58 C56 119.1(6) . . ?
C57 C58 H58 120.4 . . ?
C56 C58 H58 120.4 . . ?
N1 C59 C60 112.5(3) . . ?
N1 C59 H59A 109.1 . . ?
C60 C59 H59A 109.1 . . ?
N1 C59 H59B 109.1 . . ?
C60 C59 H59B 109.1 . . ?
H59A C59 H59B 107.8 . . ?
N6 C60 C59 108.4(3) . . ?
N6 C60 H60A 110.0 . . ?
C59 C60 H60A 110.0 . . ?
N6 C60 H60B 110.0 . . ?
C59 C60 H60B 110.0 . . ?
H60A C60 H60B 108.4 . . ?
O3 C61 N6 122.6(4) . . ?
O3 C61 N7 122.6(4) . . ?
N6 C61 N7 114.8(3) . . ?
C63 C62 N7 124.7(4) . . ?
C63 C62 C67 116.7(4) . . ?
N7 C62 C67 118.6(4) . . ?
C64 C63 C62 120.9(4) . . ?
C64 C63 H63 119.5 . . ?
C62 C63 H63 119.5 . . ?
C65 C64 C63 122.5(4) . . ?
C65 C64 H64 118.8 . . ?
C63 C64 H64 118.8 . . ?
C64 C65 C66 117.4(5) . . ?
C64 C65 C68 117.0(4) . . ?
C66 C65 C68 125.5(5) . . ?
C67 C66 C65 121.5(5) . . ?
C67 C66 H66 119.3 . . ?
C65 C66 H66 119.3 . . ?
C66 C67 C62 120.9(4) . . ?
C66 C67 H67 119.5 . . ?
C62 C67 H67 119.5 . . ?
C75 C68 C69 129.9(7) . . ?
C75 C68 C65 116.2(6) . . ?
C69 C68 C65 113.9(5) . . ?
C70 C69 C74 118.1(6) . . ?
C70 C69 C68 118.8(5) . . ?
C74 C69 C68 122.7(6) . . ?
C69 C70 C71 122.3(7) . . ?
C69 C70 H70 118.9 . . ?
C71 C70 H70 118.9 . . ?
C72 C71 C70 113.3(9) . . ?
C72 C71 H71 123.3 . . ?
C70 C71 H71 123.3 . . ?
C73 C72 C71 127.6(12) . . ?
C73 C72 H72 116.2 . . ?
C71 C72 H72 116.2 . . ?
C72 C73 C74 116.3(11) . . ?
C72 C73 H73 121.9 . . ?
C74 C73 H73 121.9 . . ?
C73 C74 C69 122.0(8) . . ?
C73 C74 H74 119.0 . . ?
C69 C74 H74 119.0 . . ?
C68 C75 C76 130.6(7) . . ?
C68 C75 C82 115.2(6) . . ?
C76 C75 C82 114.2(5) . . ?
C87 C82 C83 120.3(6) . . ?
C87 C82 C75 122.2(7) . . ?
C83 C82 C75 117.2(6) . . ?
C84 C83 C82 117.0(8) . . ?
C84 C83 H83 121.5 . . ?
C82 C83 H83 121.5 . . ?
C85 C84 C83 121.1(12) . . ?
C85 C84 H84 119.5 . . ?
C83 C84 H84 119.5 . . ?
C86 C85 C84 123.8(14) . . ?
C86 C85 H85 118.1 . . ?
C84 C85 H85 118.1 . . ?
C85 C86 C87 118.8(13) . . ?
C85 C86 H86 120.6 . . ?
C87 C86 H86 120.6 . . ?
C82 C87 C86 118.9(8) . . ?
C82 C87 H87 120.6 . . ?
C86 C87 H87 120.6 . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.049
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1420998'
_audit_update_record             
;
2015-08-28 deposited with the CCDC.
2016-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C100 H105 Cl3 N8 O4'
_chemical_formula_weight         1589.27

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'
Cl Cl 0.1484 0.1585 '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)/n

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

_cell_length_a                   23.826(5)
_cell_length_b                   14.975(3)
_cell_length_c                   26.604(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.883(2)
_cell_angle_gamma                90.00
_cell_volume                     8809(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3376
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9459
_exptl_absorpt_correction_T_max  0.9564
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean none
_diffrn_reflns_number            56116
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         25.27
_reflns_number_total             15622
_reflns_number_gt                10627
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1093P)²+16.1593P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15622
_refine_ls_number_parameters     1042
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1295
_refine_ls_R_factor_gt           0.0875
_refine_ls_wR_factor_ref         0.2614
_refine_ls_wR_factor_gt          0.2269
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_restrained_S_all      1.183
_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
C1 C 1.0073(2) 0.1688(4) 0.4018(2) 0.0425(12) Uani 1 1 d . . .
H1A H 0.9888 0.2153 0.3741 0.051 Uiso 1 1 calc R . .
H1B H 1.0455 0.1503 0.3981 0.051 Uiso 1 1 calc R . .
C2 C 1.02251(19) 0.2096(3) 0.4553(2) 0.0380(11) Uani 1 1 d . . .
H2A H 1.0470 0.1669 0.4833 0.046 Uiso 1 1 calc R . .
H2B H 1.0476 0.2633 0.4576 0.046 Uiso 1 1 calc R . .
C3 C 0.95481(17) 0.3205(3) 0.47369(16) 0.0256(9) Uani 1 1 d . . .
C4 C 0.87838(17) 0.3990(3) 0.50171(15) 0.0216(8) Uani 1 1 d . . .
C5 C 0.90852(17) 0.4793(3) 0.51921(15) 0.0216(8) Uani 1 1 d . . .
H5 H 0.9466 0.4895 0.5164 0.026 Uiso 1 1 calc R . .
C6 C 0.88283(17) 0.5446(3) 0.54082(15) 0.0222(8) Uani 1 1 d . . .
H6 H 0.9035 0.5998 0.5516 0.027 Uiso 1 1 calc R . .
C7 C 0.82785(17) 0.5325(3) 0.54733(15) 0.0228(8) Uani 1 1 d . . .
C8 C 0.79707(18) 0.4527(3) 0.52779(17) 0.0292(9) Uani 1 1 d . . .
H8 H 0.7585 0.4432 0.5298 0.035 Uiso 1 1 calc R . .
C9 C 0.82182(18) 0.3872(3) 0.50547(17) 0.0294(9) Uani 1 1 d . . .
H9 H 0.8000 0.3335 0.4925 0.035 Uiso 1 1 calc R . .
C10 C 0.80340(17) 0.6016(3) 0.57451(15) 0.0229(8) Uani 1 1 d . . .
C11 C 0.78428(17) 0.5812(3) 0.61503(16) 0.0251(9) Uani 1 1 d . . .
C12 C 0.80300(17) 0.6953(3) 0.55451(16) 0.0253(9) Uani 1 1 d . . .
C13 C 0.7868(2) 0.7106(3) 0.49861(18) 0.0386(11) Uani 1 1 d . . .
H12 H 0.7744 0.6619 0.4741 0.046 Uiso 1 1 calc R . .
C14 C 0.7885(3) 0.7952(4) 0.4789(2) 0.0511(14) Uani 1 1 d . . .
H13 H 0.7769 0.8038 0.4410 0.061 Uiso 1 1 calc R . .
C15 C 0.8067(2) 0.8675(3) 0.5132(2) 0.0422(12) Uani 1 1 d . . .
H14 H 0.8081 0.9254 0.4993 0.051 Uiso 1 1 calc R . .
C16 C 0.8229(2) 0.8544(3) 0.56816(19) 0.0348(10) Uani 1 1 d . . .
H15 H 0.8352 0.9039 0.5922 0.042 Uiso 1 1 calc R . .
C17 C 0.82120(17) 0.7697(3) 0.58867(16) 0.0265(9) Uani 1 1 d . . .
H16 H 0.8326 0.7621 0.6266 0.032 Uiso 1 1 calc R . .
C18 C 0.75626(19) 0.6486(3) 0.64013(16) 0.0275(9) Uani 1 1 d . . .
C19 C 0.7001(2) 0.6845(3) 0.61215(19) 0.0389(11) Uani 1 1 d . . .
H23 H 0.6779 0.6665 0.5759 0.047 Uiso 1 1 calc R . .
C20 C 0.6756(2) 0.7480(4) 0.6372(2) 0.0475(13) Uani 1 1 d . . .
H22 H 0.6365 0.7722 0.6180 0.057 Uiso 1 1 calc R . .
C21 C 0.7082(3) 0.7749(3) 0.6894(2) 0.0482(13) Uani 1 1 d . . .
H21 H 0.6920 0.8188 0.7060 0.058 Uiso 1 1 calc R . .
C22 C 0.7635(2) 0.7389(3) 0.7174(2) 0.0396(11) Uani 1 1 d . . .
H20 H 0.7857 0.7578 0.7535 0.047 Uiso 1 1 calc R . .
C23 C 0.7878(2) 0.6751(3) 0.69376(17) 0.0315(10) Uani 1 1 d . . .
H19 H 0.8260 0.6493 0.7140 0.038 Uiso 1 1 calc R . .
C24 C 0.78787(18) 0.4897(3) 0.63822(16) 0.0263(9) Uani 1 1 d . . .
C25 C 0.7362(2) 0.4534(3) 0.64321(18) 0.0334(10) Uani 1 1 d . . .
H25 H 0.7003 0.4880 0.6336 0.040 Uiso 1 1 calc R . .
C26 C 0.7373(2) 0.3665(3) 0.6623(2) 0.0427(12) Uani 1 1 d . . .
H26 H 0.7015 0.3415 0.6644 0.051 Uiso 1 1 calc R . .
C27 C 0.7893(3) 0.3167(3) 0.6781(2) 0.0451(13) Uani 1 1 d . . .
H27 H 0.7894 0.2570 0.6903 0.054 Uiso 1 1 calc R . .
C28 C 0.8414(2) 0.3538(3) 0.6762(2) 0.0446(12) Uani 1 1 d . . .
H28 H 0.8780 0.3206 0.6888 0.054 Uiso 1 1 calc R . .
C29 C 0.8409(2) 0.4388(3) 0.65620(19) 0.0381(11) Uani 1 1 d . . .
H29 H 0.8770 0.4632 0.6546 0.046 Uiso 1 1 calc R . .
C30 C 1.0001(2) 0.0121(3) 0.4178(2) 0.0387(11) Uani 1 1 d . . .
H30A H 1.0190 0.0258 0.4569 0.046 Uiso 1 1 calc R . .
H30B H 1.0330 -0.0015 0.4047 0.046 Uiso 1 1 calc R . .
C31 C 0.96055(17) -0.0700(3) 0.41035(18) 0.0297(9) Uani 1 1 d . . .
H31A H 0.9504 -0.0938 0.3733 0.036 Uiso 1 1 calc R . .
H31B H 0.9831 -0.1167 0.4364 0.036 Uiso 1 1 calc R . .
C32 C 0.85005(18) -0.0802(3) 0.38378(16) 0.0245(9) Uani 1 1 d . . .
C33 C 0.74158(17) -0.0548(3) 0.37190(15) 0.0222(8) Uani 1 1 d . . .
C34 C 0.70687(17) 0.0010(3) 0.39126(15) 0.0229(8) Uani 1 1 d . . .
H34 H 0.7251 0.0519 0.4123 0.027 Uiso 1 1 calc R . .
C35 C 0.64734(17) -0.0169(3) 0.38032(15) 0.0251(9) Uani 1 1 d . . .
H35 H 0.6250 0.0213 0.3945 0.030 Uiso 1 1 calc R . .
C36 C 0.61854(17) -0.0902(3) 0.34879(15) 0.0229(8) Uani 1 1 d . . .
C37 C 0.65246(17) -0.1431(3) 0.32704(15) 0.0242(8) Uani 1 1 d . . .
H37 H 0.6334 -0.1919 0.3043 0.029 Uiso 1 1 calc R . .
C38 C 0.71348(17) -0.1261(3) 0.33788(15) 0.0230(8) Uani 1 1 d . . .
H38 H 0.7356 -0.1624 0.3224 0.028 Uiso 1 1 calc R . .
C39 C 0.55384(17) -0.1104(3) 0.33800(16) 0.0246(9) Uani 1 1 d . . .
C40 C 0.52975(17) -0.1068(3) 0.37672(16) 0.0266(9) Uani 1 1 d . . .
C41 C 0.56811(17) -0.0985(3) 0.43563(16) 0.0262(9) Uani 1 1 d . . .
C42 C 0.55392(19) -0.0350(3) 0.46773(18) 0.0350(10) Uani 1 1 d . . .
H46 H 0.5186 0.0006 0.4524 0.042 Uiso 1 1 calc R . .
C43 C 0.5912(2) -0.0237(3) 0.52197(19) 0.0406(12) Uani 1 1 d . . .
H45 H 0.5819 0.0210 0.5430 0.049 Uiso 1 1 calc R . .
C44 C 0.6409(2) -0.0762(4) 0.54491(18) 0.0408(12) Uani 1 1 d . . .
H44 H 0.6659 -0.0684 0.5820 0.049 Uiso 1 1 calc R . .
C45 C 0.6552(2) -0.1411(3) 0.51439(18) 0.0370(11) Uani 1 1 d . . .
H43 H 0.6897 -0.1780 0.5305 0.044 Uiso 1 1 calc R . .
C46 C 0.61873(19) -0.1519(3) 0.46018(17) 0.0304(9) Uani 1 1 d . . .
H42 H 0.6286 -0.1965 0.4395 0.036 Uiso 1 1 calc R . .
C47 C 0.46290(18) -0.1081(3) 0.36300(17) 0.0316(10) Uani 1 1 d . . .
C48 C 0.4369(2) -0.1654(4) 0.38916(19) 0.0415(12) Uani 1 1 d . . .
H48 H 0.4613 -0.2071 0.4150 0.050 Uiso 1 1 calc R . .
C49 C 0.3746(2) -0.1617(5) 0.3774(2) 0.0562(16) Uani 1 1 d . . .
H49 H 0.3571 -0.2015 0.3953 0.067 Uiso 1 1 calc R . .
C50 C 0.3384(2) -0.1019(5) 0.3407(2) 0.0589(18) Uani 1 1 d . . .
H50 H 0.2962 -0.1000 0.3331 0.071 Uiso 1 1 calc R . .
C51 C 0.3637(2) -0.0453(4) 0.3151(2) 0.0548(15) Uani 1 1 d . . .
H51 H 0.3387 -0.0036 0.2897 0.066 Uiso 1 1 calc R . .
C52 C 0.4254(2) -0.0471(4) 0.32559(19) 0.0406(11) Uani 1 1 d . . .
H52 H 0.4421 -0.0070 0.3073 0.049 Uiso 1 1 calc R . .
C53 C 0.51667(16) -0.1310(3) 0.28026(15) 0.0240(9) Uani 1 1 d . . .
C54 C 0.48634(18) -0.2112(3) 0.26479(16) 0.0277(9) Uani 1 1 d . . .
H54 H 0.4879 -0.2546 0.2913 0.033 Uiso 1 1 calc R . .
C55 C 0.4538(2) -0.2280(3) 0.21053(17) 0.0320(10) Uani 1 1 d . . .
H55 H 0.4333 -0.2835 0.2001 0.038 Uiso 1 1 calc R . .
C56 C 0.45046(18) -0.1660(3) 0.17148(16) 0.0295(9) Uani 1 1 d . . .
H56 H 0.4276 -0.1782 0.1344 0.035 Uiso 1 1 calc R . .
C57 C 0.48061(19) -0.0858(3) 0.18666(17) 0.0340(10) Uani 1 1 d . . .
H57 H 0.4782 -0.0421 0.1601 0.041 Uiso 1 1 calc R . .
C58 C 0.51414(19) -0.0693(3) 0.24052(17) 0.0353(10) Uani 1 1 d . . .
H58 H 0.5359 -0.0148 0.2506 0.042 Uiso 1 1 calc R . .
C59 C 0.9367(2) 0.0764(4) 0.33115(19) 0.0455(12) Uani 1 1 d . . .
H59A H 0.9166 0.0174 0.3257 0.055 Uiso 1 1 calc R . .
H59B H 0.9676 0.0741 0.3145 0.055 Uiso 1 1 calc R . .
C60 C 0.8903(2) 0.1464(4) 0.30215(17) 0.0374(11) Uani 1 1 d . . .
H60A H 0.9111 0.2023 0.2992 0.045 Uiso 1 1 calc R . .
H60B H 0.8661 0.1255 0.2650 0.045 Uiso 1 1 calc R . .
C61 C 0.79853(17) 0.2128(3) 0.30678(16) 0.0260(9) Uani 1 1 d . . .
C62 C 0.71396(17) 0.2802(3) 0.32773(15) 0.0243(9) Uani 1 1 d . . .
C63 C 0.68263(18) 0.3209(3) 0.27772(16) 0.0274(9) Uani 1 1 d . . .
H63 H 0.6988 0.3200 0.2501 0.033 Uiso 1 1 calc R . .
C64 C 0.62761(18) 0.3627(3) 0.26881(17) 0.0279(9) Uani 1 1 d . . .
H64 H 0.6064 0.3890 0.2344 0.033 Uiso 1 1 calc R . .
C65 C 0.60244(18) 0.3674(3) 0.30810(17) 0.0280(9) Uani 1 1 d . . .
C66 C 0.63521(19) 0.3293(3) 0.35819(17) 0.0331(10) Uani 1 1 d . . .
H66 H 0.6200 0.3332 0.3864 0.040 Uiso 1 1 calc R . .
C67 C 0.68924(19) 0.2860(3) 0.36773(16) 0.0321(10) Uani 1 1 d . . .
H67 H 0.7101 0.2596 0.4021 0.039 Uiso 1 1 calc R . .
C68 C 0.54235(19) 0.4106(3) 0.29890(17) 0.0296(9) Uani 1 1 d . . .
C69 C 0.48996(18) 0.3883(3) 0.25800(17) 0.0274(9) Uani 1 1 d . . .
C70 C 0.48449(18) 0.3171(3) 0.21730(16) 0.0271(9) Uani 1 1 d . . .
C71 C 0.51208(18) 0.2338(3) 0.23056(18) 0.0307(10) Uani 1 1 d . . .
H71 H 0.5357 0.2200 0.2672 0.037 Uiso 1 1 calc R . .
C72 C 0.5051(2) 0.1710(3) 0.1904(2) 0.0381(11) Uani 1 1 d . . .
H72 H 0.5243 0.1145 0.2000 0.046 Uiso 1 1 calc R . .
C73 C 0.4711(2) 0.1886(4) 0.13708(19) 0.0413(12) Uani 1 1 d . . .
H73 H 0.4673 0.1452 0.1100 0.050 Uiso 1 1 calc R . .
C74 C 0.4426(2) 0.2701(4) 0.12333(18) 0.0385(11) Uani 1 1 d . . .
H74 H 0.4186 0.2828 0.0866 0.046 Uiso 1 1 calc R . .
C75 C 0.44856(19) 0.3328(3) 0.16254(17) 0.0325(10) Uani 1 1 d . . .
H75 H 0.4280 0.3881 0.1525 0.039 Uiso 1 1 calc R . .
C76 C 0.43195(18) 0.4355(3) 0.25075(17) 0.0285(9) Uani 1 1 d . . .
C77 C 0.38478(19) 0.3887(3) 0.25759(19) 0.0344(10) Uani 1 1 d . . .
H77 H 0.3891 0.3266 0.2655 0.041 Uiso 1 1 calc R . .
C78 C 0.3318(2) 0.4319(3) 0.2530(2) 0.0397(11) Uani 1 1 d . . .
H78 H 0.3005 0.3997 0.2592 0.048 Uiso 1 1 calc R . .
C79 C 0.3239(2) 0.5210(3) 0.2396(2) 0.0439(12) Uani 1 1 d . . .
H79 H 0.2870 0.5501 0.2358 0.053 Uiso 1 1 calc R . .
C80 C 0.3698(2) 0.5679(3) 0.2318(2) 0.0510(14) Uani 1 1 d . . .
H80 H 0.3646 0.6296 0.2229 0.061 Uiso 1 1 calc R . .
C81 C 0.4233(2) 0.5255(3) 0.2371(2) 0.0435(12) Uani 1 1 d . . .
H81 H 0.4545 0.5583 0.2313 0.052 Uiso 1 1 calc R . .
C82 C 0.5443(2) 0.4830(3) 0.3382(2) 0.0378(11) Uani 1 1 d . . .
C83 C 0.5069(3) 0.4833(4) 0.3681(2) 0.0533(14) Uani 1 1 d . . .
H83 H 0.4802 0.4348 0.3651 0.064 Uiso 1 1 calc R . .
C84 C 0.5090(3) 0.5549(5) 0.4024(3) 0.0721(19) Uani 1 1 d . . .
H84 H 0.4829 0.5557 0.4221 0.087 Uiso 1 1 calc R . .
C85 C 0.5493(3) 0.6251(5) 0.4078(3) 0.079(2) Uani 1 1 d . . .
H85 H 0.5517 0.6728 0.4321 0.095 Uiso 1 1 calc R . .
C86 C 0.5854(3) 0.6255(4) 0.3782(3) 0.0720(19) Uani 1 1 d . . .
H86 H 0.6121 0.6741 0.3816 0.086 Uiso 1 1 calc R . .
C87 C 0.5833(2) 0.5557(4) 0.3434(2) 0.0515(14) Uani 1 1 d . . .
H87 H 0.6084 0.5571 0.3228 0.062 Uiso 1 1 calc R . .
C88 C 0.7015(2) 0.0217(4) 0.12464(19) 0.0454(13) Uani 1 1 d . . .
H90A H 0.7129 -0.0413 0.1346 0.055 Uiso 1 1 calc R . .
H90B H 0.6765 0.0232 0.0854 0.055 Uiso 1 1 calc R . .
C89 C 0.7580(2) 0.0743(6) 0.1341(2) 0.084(3) Uani 1 1 d . . .
H91A H 0.7477 0.1373 0.1259 0.126 Uiso 1 1 calc R . .
H91B H 0.7781 0.0516 0.1106 0.126 Uiso 1 1 calc R . .
H91C H 0.7852 0.0682 0.1721 0.126 Uiso 1 1 calc R . .
C90 C 0.6432(2) 0.1502(3) 0.14215(17) 0.0348(10) Uani 1 1 d . . .
H94A H 0.6175 0.1676 0.1624 0.042 Uiso 1 1 calc R . .
H94B H 0.6796 0.1887 0.1549 0.042 Uiso 1 1 calc R . .
C91 C 0.6089(2) 0.1684(3) 0.08274(18) 0.0455(12) Uani 1 1 d . . .
H95A H 0.6343 0.1532 0.0623 0.068 Uiso 1 1 calc R . .
H95B H 0.5980 0.2318 0.0776 0.068 Uiso 1 1 calc R . .
H95C H 0.5720 0.1321 0.0698 0.068 Uiso 1 1 calc R . .
C92 C 0.6073(2) -0.0049(3) 0.14022(19) 0.0344(10) Uani 1 1 d . . .
H92A H 0.5869 -0.0038 0.1003 0.041 Uiso 1 1 calc R . .
H92B H 0.5792 0.0216 0.1556 0.041 Uiso 1 1 calc R . .
C93 C 0.6182(3) -0.1013(3) 0.1582(2) 0.0516(13) Uani 1 1 d . . .
H93A H 0.6419 -0.1308 0.1398 0.077 Uiso 1 1 calc R . .
H93B H 0.5793 -0.1319 0.1491 0.077 Uiso 1 1 calc R . .
H93C H 0.6404 -0.1037 0.1975 0.077 Uiso 1 1 calc R . .
C94 C 0.7007(2) 0.0490(3) 0.21619(16) 0.0380(11) Uani 1 1 d . . .
H89A H 0.7181 -0.0117 0.2248 0.046 Uiso 1 1 calc R . .
H89B H 0.7348 0.0916 0.2245 0.046 Uiso 1 1 calc R . .
C95 C 0.6666(2) 0.0695(4) 0.25272(18) 0.0444(12) Uani 1 1 d . . .
H88A H 0.6469 0.1279 0.2431 0.067 Uiso 1 1 calc R . .
H88B H 0.6949 0.0705 0.2905 0.067 Uiso 1 1 calc R . .
H88C H 0.6359 0.0235 0.2482 0.067 Uiso 1 1 calc R . .
C96 C 0.5022(3) 0.1914(4) 0.3873(2) 0.0524(13) Uani 1 1 d . . .
H96A H 0.4903 0.2370 0.3589 0.079 Uiso 1 1 calc R . .
H96B H 0.4708 0.1453 0.3786 0.079 Uiso 1 1 calc R . .
H96C H 0.5405 0.1643 0.3897 0.079 Uiso 1 1 calc R . .
C97 C 0.5097(4) 0.2330(8) 0.4397(5) 0.128(4) Uani 1 1 d . . .
H97A H 0.4725 0.2652 0.4375 0.153 Uiso 1 1 calc R . .
H97B H 0.5196 0.1877 0.4688 0.153 Uiso 1 1 calc R . .
C98 C 0.5643(9) 0.3454(11) 0.4935(4) 0.232(11) Uani 1 1 d . . .
H98A H 0.5645 0.3080 0.5242 0.278 Uiso 1 1 calc R . .
H98B H 0.5319 0.3908 0.4850 0.278 Uiso 1 1 calc R . .
C99 C 0.6325(4) 0.3910(8) 0.5043(3) 0.124(5) Uani 1 1 d . . .
H99A H 0.6471 0.3702 0.4764 0.186 Uiso 1 1 calc R . .
H99B H 0.6612 0.3731 0.5400 0.186 Uiso 1 1 calc R . .
H99C H 0.6289 0.4562 0.5027 0.186 Uiso 1 1 calc R . .
C100 C 0.2573(3) 0.9075(5) 0.4692(3) 0.080(2) Uani 1 1 d . . .
H10A H 0.2786 0.9656 0.4779 0.096 Uiso 1 1 calc R . .
H10B H 0.2279 0.9061 0.4873 0.096 Uiso 1 1 calc R . .
Cl1 Cl 0.84823(5) 0.13159(7) 0.46609(4) 0.0331(3) Uani 1 1 d . . .
Cl2 Cl 0.30959(11) 0.82437(17) 0.49650(9) 0.1047(8) Uani 1 1 d . . .
Cl3 Cl 0.21678(8) 0.90299(16) 0.39862(7) 0.0851(6) Uani 1 1 d . . .
N1 N 0.96687(14) 0.0920(2) 0.38894(13) 0.0231(7) Uani 1 1 d . . .
N2 N 0.96980(15) 0.2348(2) 0.46668(15) 0.0308(8) Uani 1 1 d . . .
H2 H 0.9458 0.1918 0.4693 0.037 Uiso 1 1 calc R . .
N3 N 0.90117(14) 0.3265(2) 0.48172(14) 0.0264(8) Uani 1 1 d . . .
H3 H 0.8781 0.2786 0.4732 0.032 Uiso 1 1 calc R . .
N4 N 0.90478(14) -0.0491(2) 0.41882(13) 0.0276(8) Uani 1 1 d . . .
N5 N 0.80299(14) -0.0329(2) 0.38862(13) 0.0253(7) Uani 1 1 d . . .
H5A H 0.8130 0.0192 0.4048 0.030 Uiso 1 1 calc R . .
N6 N 0.85036(15) 0.1640(2) 0.33114(14) 0.0295(8) Uani 1 1 d . . .
N7 N 0.76890(15) 0.2338(2) 0.34079(13) 0.0288(8) Uani 1 1 d . . .
H7 H 0.7863 0.2161 0.3746 0.035 Uiso 1 1 calc R . .
N8 N 0.66287(15) 0.0537(2) 0.15571(13) 0.0287(8) Uani 1 1 d . . .
O1 O 0.78082(13) 0.2344(2) 0.25911(11) 0.0351(7) Uani 1 1 d . . .
O2 O 0.84434(13) -0.1425(2) 0.35272(12) 0.0342(7) Uani 1 1 d . . .
O3 O 0.98607(13) 0.3851(2) 0.47198(13) 0.0350(7) Uani 1 1 d . . .
O4 O 0.5603(3) 0.2953(4) 0.4490(2) 0.0976(17) Uani 1 1 d . . .


_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
C1 N1 1.456(6) . ?
C1 C2 1.465(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.448(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 O3 1.232(5) . ?
C3 N2 1.364(5) . ?
C3 N3 1.375(5) . ?
C4 C5 1.389(6) . ?
C4 C9 1.399(5) . ?
C4 N3 1.404(5) . ?
C5 C6 1.387(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.396(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.397(6) . ?
C7 C10 1.498(5) . ?
C8 C9 1.387(6) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.353(6) . ?
C10 C12 1.499(6) . ?
C11 C24 1.491(6) . ?
C11 C18 1.498(6) . ?
C12 C17 1.401(6) . ?
C12 C13 1.409(6) . ?
C13 C14 1.376(7) . ?
C13 H12 0.9500 . ?
C14 C15 1.378(8) . ?
C14 H13 0.9500 . ?
C15 C16 1.379(7) . ?
C15 H14 0.9500 . ?
C16 C17 1.387(6) . ?
C16 H15 0.9500 . ?
C17 H16 0.9500 . ?
C18 C19 1.375(6) . ?
C18 C23 1.400(6) . ?
C19 C20 1.407(7) . ?
C19 H23 0.9500 . ?
C20 C21 1.376(8) . ?
C20 H22 0.9500 . ?
C21 C22 1.361(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.383(6) . ?
C22 H20 0.9500 . ?
C23 H19 0.9500 . ?
C24 C25 1.397(6) . ?
C24 C29 1.398(6) . ?
C25 C26 1.394(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.372(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.379(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(7) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 N1 1.482(6) . ?
C30 C31 1.516(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 N4 1.462(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 O2 1.220(5) . ?
C32 N4 1.371(5) . ?
C32 N5 1.372(5) . ?
C33 C38 1.399(6) . ?
C33 N5 1.400(5) . ?
C33 C34 1.401(5) . ?
C34 C35 1.364(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.402(6) . ?
C36 C39 1.490(5) . ?
C37 C38 1.396(5) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.354(6) . ?
C39 C53 1.491(5) . ?
C40 C47 1.496(5) . ?
C40 C41 1.496(6) . ?
C41 C46 1.390(6) . ?
C41 C42 1.402(6) . ?
C42 C43 1.395(6) . ?
C42 H46 0.9500 . ?
C43 C44 1.361(7) . ?
C43 H45 0.9500 . ?
C44 C45 1.388(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.388(6) . ?
C45 H43 0.9500 . ?
C46 H42 0.9500 . ?
C47 C48 1.389(7) . ?
C47 C52 1.399(7) . ?
C48 C49 1.399(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.369(9) . ?
C49 H49 0.9500 . ?
C50 C51 1.360(9) . ?
C50 H50 0.9500 . ?
C51 C52 1.391(7) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.383(6) . ?
C53 C58 1.388(6) . ?
C54 C55 1.384(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.374(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.380(6) . ?
C56 H56 0.9500 . ?
C57 C58 1.378(6) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 N1 1.453(6) . ?
C59 C60 1.510(7) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 N6 1.454(5) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 O1 1.222(5) . ?
C61 N6 1.372(5) . ?
C61 N7 1.375(5) . ?
C62 C67 1.398(6) . ?
C62 C63 1.400(6) . ?
C62 N7 1.407(5) . ?
C63 C64 1.391(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.387(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.391(6) . ?
C65 C68 1.506(6) . ?
C66 C67 1.378(6) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C68 C69 1.357(6) . ?
C68 C82 1.496(6) . ?
C69 C70 1.490(6) . ?
C69 C76 1.500(6) . ?
C70 C71 1.393(6) . ?
C70 C75 1.407(6) . ?
C71 C72 1.387(6) . ?
C71 H71 0.9500 . ?
C72 C73 1.371(7) . ?
C72 H72 0.9500 . ?
C73 C74 1.378(7) . ?
C73 H73 0.9500 . ?
C74 C75 1.371(7) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C76 C81 1.391(6) . ?
C76 C77 1.393(6) . ?
C77 C78 1.383(6) . ?
C77 H77 0.9500 . ?
C78 C79 1.377(7) . ?
C78 H78 0.9500 . ?
C79 C80 1.379(7) . ?
C79 H79 0.9500 . ?
C80 C81 1.385(6) . ?
C80 H80 0.9500 . ?
C81 H81 0.9500 . ?
C82 C83 1.397(7) . ?
C82 C87 1.404(7) . ?
C83 C84 1.397(8) . ?
C83 H83 0.9500 . ?
C84 C85 1.396(10) . ?
C84 H84 0.9500 . ?
C85 C86 1.364(10) . ?
C85 H85 0.9500 . ?
C86 C87 1.385(8) . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
C88 C89 1.497(8) . ?
C88 N8 1.526(6) . ?
C88 H90A 0.9900 . ?
C88 H90B 0.9900 . ?
C89 H91A 0.9800 . ?
C89 H91B 0.9800 . ?
C89 H91C 0.9800 . ?
C90 C91 1.509(6) . ?
C90 N8 1.521(6) . ?
C90 H94A 0.9900 . ?
C90 H94B 0.9900 . ?
C91 H95A 0.9800 . ?
C91 H95B 0.9800 . ?
C91 H95C 0.9800 . ?
C92 N8 1.511(5) . ?
C92 C93 1.513(7) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 C95 1.513(7) . ?
C94 N8 1.525(5) . ?
C94 H89A 0.9900 . ?
C94 H89B 0.9900 . ?
C95 H88A 0.9800 . ?
C95 H88B 0.9800 . ?
C95 H88C 0.9800 . ?
C96 C97 1.475(11) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 O4 1.472(10) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 O4 1.375(12) . ?
C98 C99 1.69(2) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 Cl2 1.719(8) . ?
C100 Cl3 1.763(8) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
N2 H2 0.8800 . ?
N3 H3 0.8800 . ?
N5 H5A 0.8800 . ?
N7 H7 0.8800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 117.3(4) . . ?
N1 C1 H1A 108.0 . . ?
C2 C1 H1A 108.0 . . ?
N1 C1 H1B 108.0 . . ?
C2 C1 H1B 108.0 . . ?
H1A C1 H1B 107.2 . . ?
N2 C2 C1 113.1(4) . . ?
N2 C2 H2A 109.0 . . ?
C1 C2 H2A 109.0 . . ?
N2 C2 H2B 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
O3 C3 N2 122.8(4) . . ?
O3 C3 N3 124.3(4) . . ?
N2 C3 N3 112.9(3) . . ?
C5 C4 C9 118.5(4) . . ?
C5 C4 N3 124.9(3) . . ?
C9 C4 N3 116.6(3) . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 122.7(4) . . ?
C5 C6 H6 118.7 . . ?
C7 C6 H6 118.7 . . ?
C6 C7 C8 116.8(4) . . ?
C6 C7 C10 121.5(4) . . ?
C8 C7 C10 121.7(3) . . ?
C9 C8 C7 121.1(4) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C4 121.0(4) . . ?
C8 C9 H9 119.5 . . ?
C4 C9 H9 119.5 . . ?
C11 C10 C7 122.4(4) . . ?
C11 C10 C12 122.3(4) . . ?
C7 C10 C12 115.3(3) . . ?
C10 C11 C24 123.6(4) . . ?
C10 C11 C18 122.8(4) . . ?
C24 C11 C18 113.6(3) . . ?
C17 C12 C13 116.8(4) . . ?
C17 C12 C10 123.7(4) . . ?
C13 C12 C10 119.4(4) . . ?
C14 C13 C12 121.1(5) . . ?
C14 C13 H12 119.5 . . ?
C12 C13 H12 119.5 . . ?
C13 C14 C15 121.2(4) . . ?
C13 C14 H13 119.4 . . ?
C15 C14 H13 119.4 . . ?
C14 C15 C16 119.0(4) . . ?
C14 C15 H14 120.5 . . ?
C16 C15 H14 120.5 . . ?
C15 C16 C17 120.6(4) . . ?
C15 C16 H15 119.7 . . ?
C17 C16 H15 119.7 . . ?
C16 C17 C12 121.3(4) . . ?
C16 C17 H16 119.3 . . ?
C12 C17 H16 119.3 . . ?
C19 C18 C23 119.0(4) . . ?
C19 C18 C11 121.8(4) . . ?
C23 C18 C11 119.1(4) . . ?
C18 C19 C20 120.0(5) . . ?
C18 C19 H23 120.0 . . ?
C20 C19 H23 120.0 . . ?
C21 C20 C19 119.9(5) . . ?
C21 C20 H22 120.1 . . ?
C19 C20 H22 120.1 . . ?
C22 C21 C20 120.3(5) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 120.5(5) . . ?
C21 C22 H20 119.7 . . ?
C23 C22 H20 119.7 . . ?
C22 C23 C18 120.2(4) . . ?
C22 C23 H19 119.9 . . ?
C18 C23 H19 119.9 . . ?
C25 C24 C29 118.1(4) . . ?
C25 C24 C11 118.7(4) . . ?
C29 C24 C11 123.2(4) . . ?
C26 C25 C24 120.1(4) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 C25 120.7(4) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 119.5(5) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C29 C28 C27 120.5(5) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C24 120.9(4) . . ?
C28 C29 H29 119.6 . . ?
C24 C29 H29 119.6 . . ?
N1 C30 C31 113.6(3) . . ?
N1 C30 H30A 108.8 . . ?
C31 C30 H30A 108.8 . . ?
N1 C30 H30B 108.8 . . ?
C31 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
N4 C31 C30 111.3(4) . . ?
N4 C31 H31A 109.4 . . ?
C30 C31 H31A 109.4 . . ?
N4 C31 H31B 109.4 . . ?
C30 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
O2 C32 N4 123.9(4) . . ?
O2 C32 N5 124.7(4) . . ?
N4 C32 N5 111.4(3) . . ?
C38 C33 N5 125.1(3) . . ?
C38 C33 C34 119.2(3) . . ?
N5 C33 C34 115.7(3) . . ?
C35 C34 C33 120.9(4) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 121.5(4) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C35 C36 C37 117.5(3) . . ?
C35 C36 C39 121.1(3) . . ?
C37 C36 C39 121.3(4) . . ?
C38 C37 C36 121.9(4) . . ?
C38 C37 H37 119.1 . . ?
C36 C37 H37 119.1 . . ?
C37 C38 C33 118.9(4) . . ?
C37 C38 H38 120.6 . . ?
C33 C38 H38 120.6 . . ?
C40 C39 C36 123.1(4) . . ?
C40 C39 C53 122.3(3) . . ?
C36 C39 C53 114.5(3) . . ?
C39 C40 C47 121.9(4) . . ?
C39 C40 C41 122.2(3) . . ?
C47 C40 C41 115.8(3) . . ?
C46 C41 C42 117.9(4) . . ?
C46 C41 C40 121.9(4) . . ?
C42 C41 C40 120.2(4) . . ?
C43 C42 C41 120.5(4) . . ?
C43 C42 H46 119.7 . . ?
C41 C42 H46 119.7 . . ?
C44 C43 C42 120.4(4) . . ?
C44 C43 H45 119.8 . . ?
C42 C43 H45 119.8 . . ?
C43 C44 C45 120.3(4) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C46 C45 C44 119.6(4) . . ?
C46 C45 H43 120.2 . . ?
C44 C45 H43 120.2 . . ?
C45 C46 C41 121.3(4) . . ?
C45 C46 H42 119.4 . . ?
C41 C46 H42 119.4 . . ?
C48 C47 C52 118.3(4) . . ?
C48 C47 C40 121.3(4) . . ?
C52 C47 C40 120.3(4) . . ?
C47 C48 C49 119.9(5) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C50 C49 C48 121.2(5) . . ?
C50 C49 H49 119.4 . . ?
C48 C49 H49 119.4 . . ?
C51 C50 C49 119.2(5) . . ?
C51 C50 H50 120.4 . . ?
C49 C50 H50 120.4 . . ?
C50 C51 C52 121.3(6) . . ?
C50 C51 H51 119.4 . . ?
C52 C51 H51 119.4 . . ?
C51 C52 C47 120.2(5) . . ?
C51 C52 H52 119.9 . . ?
C47 C52 H52 119.9 . . ?
C54 C53 C58 118.8(4) . . ?
C54 C53 C39 122.0(4) . . ?
C58 C53 C39 119.2(4) . . ?
C53 C54 C55 119.8(4) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C56 C55 C54 121.1(4) . . ?
C56 C55 H55 119.4 . . ?
C54 C55 H55 119.4 . . ?
C55 C56 C57 119.4(4) . . ?
C55 C56 H56 120.3 . . ?
C57 C56 H56 120.3 . . ?
C58 C57 C56 119.8(4) . . ?
C58 C57 H57 120.1 . . ?
C56 C57 H57 120.1 . . ?
C57 C58 C53 121.1(4) . . ?
C57 C58 H58 119.5 . . ?
C53 C58 H58 119.5 . . ?
N1 C59 C60 114.1(4) . . ?
N1 C59 H59A 108.7 . . ?
C60 C59 H59A 108.7 . . ?
N1 C59 H59B 108.7 . . ?
C60 C59 H59B 108.7 . . ?
H59A C59 H59B 107.6 . . ?
N6 C60 C59 110.7(4) . . ?
N6 C60 H60A 109.5 . . ?
C59 C60 H60A 109.5 . . ?
N6 C60 H60B 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 108.1 . . ?
O1 C61 N6 122.2(4) . . ?
O1 C61 N7 124.0(4) . . ?
N6 C61 N7 113.8(3) . . ?
C67 C62 C63 118.0(4) . . ?
C67 C62 N7 117.4(4) . . ?
C63 C62 N7 124.6(4) . . ?
C64 C63 C62 119.5(4) . . ?
C64 C63 H63 120.2 . . ?
C62 C63 H63 120.2 . . ?
C65 C64 C63 122.6(4) . . ?
C65 C64 H64 118.7 . . ?
C63 C64 H64 118.7 . . ?
C64 C65 C66 117.0(4) . . ?
C64 C65 C68 123.5(4) . . ?
C66 C65 C68 119.5(4) . . ?
C67 C66 C65 121.4(4) . . ?
C67 C66 H66 119.3 . . ?
C65 C66 H66 119.3 . . ?
C66 C67 C62 121.3(4) . . ?
C66 C67 H67 119.4 . . ?
C62 C67 H67 119.4 . . ?
C69 C68 C82 121.3(4) . . ?
C69 C68 C65 124.0(4) . . ?
C82 C68 C65 114.7(4) . . ?
C68 C69 C70 124.3(4) . . ?
C68 C69 C76 121.0(4) . . ?
C70 C69 C76 114.6(3) . . ?
C71 C70 C75 117.3(4) . . ?
C71 C70 C69 123.5(4) . . ?
C75 C70 C69 119.2(4) . . ?
C72 C71 C70 120.2(4) . . ?
C72 C71 H71 119.9 . . ?
C70 C71 H71 119.9 . . ?
C73 C72 C71 121.4(4) . . ?
C73 C72 H72 119.3 . . ?
C71 C72 H72 119.3 . . ?
C72 C73 C74 119.2(4) . . ?
C72 C73 H73 120.4 . . ?
C74 C73 H73 120.4 . . ?
C75 C74 C73 120.2(4) . . ?
C75 C74 H74 119.9 . . ?
C73 C74 H74 119.9 . . ?
C74 C75 C70 121.6(4) . . ?
C74 C75 H75 119.2 . . ?
C70 C75 H75 119.2 . . ?
C81 C76 C77 118.3(4) . . ?
C81 C76 C69 122.0(4) . . ?
C77 C76 C69 119.7(4) . . ?
C78 C77 C76 120.6(4) . . ?
C78 C77 H77 119.7 . . ?
C76 C77 H77 119.7 . . ?
C79 C78 C77 120.5(4) . . ?
C79 C78 H78 119.7 . . ?
C77 C78 H78 119.7 . . ?
C78 C79 C80 119.6(4) . . ?
C78 C79 H79 120.2 . . ?
C80 C79 H79 120.2 . . ?
C79 C80 C81 120.3(5) . . ?
C79 C80 H80 119.9 . . ?
C81 C80 H80 119.9 . . ?
C80 C81 C76 120.7(4) . . ?
C80 C81 H81 119.6 . . ?
C76 C81 H81 119.6 . . ?
C83 C82 C87 118.7(5) . . ?
C83 C82 C68 122.7(4) . . ?
C87 C82 C68 118.5(4) . . ?
C84 C83 C82 120.0(5) . . ?
C84 C83 H83 120.0 . . ?
C82 C83 H83 120.0 . . ?
C85 C84 C83 120.0(6) . . ?
C85 C84 H84 120.0 . . ?
C83 C84 H84 120.0 . . ?
C86 C85 C84 120.1(6) . . ?
C86 C85 H85 120.0 . . ?
C84 C85 H85 120.0 . . ?
C85 C86 C87 120.7(6) . . ?
C85 C86 H86 119.7 . . ?
C87 C86 H86 119.7 . . ?
C86 C87 C82 120.5(5) . . ?
C86 C87 H87 119.7 . . ?
C82 C87 H87 119.7 . . ?
C89 C88 N8 115.5(5) . . ?
C89 C88 H90A 108.4 . . ?
N8 C88 H90A 108.4 . . ?
C89 C88 H90B 108.4 . . ?
N8 C88 H90B 108.4 . . ?
H90A C88 H90B 107.5 . . ?
C88 C89 H91A 109.5 . . ?
C88 C89 H91B 109.5 . . ?
H91A C89 H91B 109.5 . . ?
C88 C89 H91C 109.5 . . ?
H91A C89 H91C 109.5 . . ?
H91B C89 H91C 109.5 . . ?
C91 C90 N8 114.8(4) . . ?
C91 C90 H94A 108.6 . . ?
N8 C90 H94A 108.6 . . ?
C91 C90 H94B 108.6 . . ?
N8 C90 H94B 108.6 . . ?
H94A C90 H94B 107.6 . . ?
C90 C91 H95A 109.5 . . ?
C90 C91 H95B 109.5 . . ?
H95A C91 H95B 109.5 . . ?
C90 C91 H95C 109.5 . . ?
H95A C91 H95C 109.5 . . ?
H95B C91 H95C 109.5 . . ?
N8 C92 C93 116.0(4) . . ?
N8 C92 H92A 108.3 . . ?
C93 C92 H92A 108.3 . . ?
N8 C92 H92B 108.3 . . ?
C93 C92 H92B 108.3 . . ?
H92A C92 H92B 107.4 . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C95 C94 N8 114.9(4) . . ?
C95 C94 H89A 108.5 . . ?
N8 C94 H89A 108.5 . . ?
C95 C94 H89B 108.5 . . ?
N8 C94 H89B 108.5 . . ?
H89A C94 H89B 107.5 . . ?
C94 C95 H88A 109.5 . . ?
C94 C95 H88B 109.5 . . ?
H88A C95 H88B 109.5 . . ?
C94 C95 H88C 109.5 . . ?
H88A C95 H88C 109.5 . . ?
H88B C95 H88C 109.5 . . ?
C97 C96 H96A 109.5 . . ?
C97 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C97 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O4 C97 C96 103.2(7) . . ?
O4 C97 H97A 111.1 . . ?
C96 C97 H97A 111.1 . . ?
O4 C97 H97B 111.1 . . ?
C96 C97 H97B 111.1 . . ?
H97A C97 H97B 109.1 . . ?
O4 C98 C99 96.9(9) . . ?
O4 C98 H98A 112.4 . . ?
C99 C98 H98A 112.4 . . ?
O4 C98 H98B 112.4 . . ?
C99 C98 H98B 112.4 . . ?
H98A C98 H98B 109.9 . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
Cl2 C100 Cl3 116.5(4) . . ?
Cl2 C100 H10A 108.2 . . ?
Cl3 C100 H10A 108.2 . . ?
Cl2 C100 H10B 108.2 . . ?
Cl3 C100 H10B 108.2 . . ?
H10A C100 H10B 107.3 . . ?
C59 N1 C1 113.4(4) . . ?
C59 N1 C30 112.1(4) . . ?
C1 N1 C30 109.7(3) . . ?
C3 N2 C2 124.5(4) . . ?
C3 N2 H2 117.8 . . ?
C2 N2 H2 117.8 . . ?
C3 N3 C4 128.5(3) . . ?
C3 N3 H3 115.8 . . ?
C4 N3 H3 115.8 . . ?
C32 N4 C31 120.7(3) . . ?
C32 N5 C33 130.0(3) . . ?
C32 N5 H5A 115.0 . . ?
C33 N5 H5A 115.0 . . ?
C61 N6 C60 119.8(3) . . ?
C61 N7 C62 127.5(3) . . ?
C61 N7 H7 116.3 . . ?
C62 N7 H7 116.3 . . ?
C92 N8 C90 109.0(3) . . ?
C92 N8 C94 112.0(3) . . ?
C90 N8 C94 107.6(3) . . ?
C92 N8 C88 108.3(3) . . ?
C90 N8 C88 111.4(4) . . ?
C94 N8 C88 108.6(3) . . ?
C98 O4 C97 106.2(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 N2 -54.4(6) . . . . ?
C9 C4 C5 C6 1.3(6) . . . . ?
N3 C4 C5 C6 -176.7(4) . . . . ?
C4 C5 C6 C7 1.8(6) . . . . ?
C5 C6 C7 C8 -4.0(6) . . . . ?
C5 C6 C7 C10 175.4(3) . . . . ?
C6 C7 C8 C9 3.1(6) . . . . ?
C10 C7 C8 C9 -176.3(4) . . . . ?
C7 C8 C9 C4 -0.1(7) . . . . ?
C5 C4 C9 C8 -2.1(6) . . . . ?
N3 C4 C9 C8 176.0(4) . . . . ?
C6 C7 C10 C11 -129.6(4) . . . . ?
C8 C7 C10 C11 49.8(6) . . . . ?
C6 C7 C10 C12 49.0(5) . . . . ?
C8 C7 C10 C12 -131.6(4) . . . . ?
C7 C10 C11 C24 2.7(6) . . . . ?
C12 C10 C11 C24 -175.9(4) . . . . ?
C7 C10 C11 C18 -176.1(4) . . . . ?
C12 C10 C11 C18 5.4(6) . . . . ?
C11 C10 C12 C17 42.4(6) . . . . ?
C7 C10 C12 C17 -136.2(4) . . . . ?
C11 C10 C12 C13 -141.2(4) . . . . ?
C7 C10 C12 C13 40.1(5) . . . . ?
C17 C12 C13 C14 -0.4(7) . . . . ?
C10 C12 C13 C14 -177.0(4) . . . . ?
C12 C13 C14 C15 0.7(8) . . . . ?
C13 C14 C15 C16 -0.7(8) . . . . ?
C14 C15 C16 C17 0.5(7) . . . . ?
C15 C16 C17 C12 -0.2(6) . . . . ?
C13 C12 C17 C16 0.2(6) . . . . ?
C10 C12 C17 C16 176.7(4) . . . . ?
C10 C11 C18 C19 68.9(6) . . . . ?
C24 C11 C18 C19 -110.0(5) . . . . ?
C10 C11 C18 C23 -111.8(5) . . . . ?
C24 C11 C18 C23 69.3(5) . . . . ?
C23 C18 C19 C20 1.0(7) . . . . ?
C11 C18 C19 C20 -179.7(4) . . . . ?
C18 C19 C20 C21 0.9(8) . . . . ?
C19 C20 C21 C22 -1.5(8) . . . . ?
C20 C21 C22 C23 0.2(7) . . . . ?
C21 C22 C23 C18 1.7(7) . . . . ?
C19 C18 C23 C22 -2.3(6) . . . . ?
C11 C18 C23 C22 178.4(4) . . . . ?
C10 C11 C24 C25 -129.9(4) . . . . ?
C18 C11 C24 C25 49.0(5) . . . . ?
C10 C11 C24 C29 51.2(6) . . . . ?
C18 C11 C24 C29 -129.9(4) . . . . ?
C29 C24 C25 C26 -4.2(6) . . . . ?
C11 C24 C25 C26 176.9(4) . . . . ?
C24 C25 C26 C27 2.2(7) . . . . ?
C25 C26 C27 C28 1.5(7) . . . . ?
C26 C27 C28 C29 -3.1(8) . . . . ?
C27 C28 C29 C24 1.0(8) . . . . ?
C25 C24 C29 C28 2.6(7) . . . . ?
C11 C24 C29 C28 -178.5(4) . . . . ?
N1 C30 C31 N4 -47.3(5) . . . . ?
C38 C33 C34 C35 4.4(6) . . . . ?
N5 C33 C34 C35 -176.0(4) . . . . ?
C33 C34 C35 C36 -1.1(6) . . . . ?
C34 C35 C36 C37 -2.3(6) . . . . ?
C34 C35 C36 C39 178.7(4) . . . . ?
C35 C36 C37 C38 2.5(6) . . . . ?
C39 C36 C37 C38 -178.4(4) . . . . ?
C36 C37 C38 C33 0.7(6) . . . . ?
N5 C33 C38 C37 176.4(4) . . . . ?
C34 C33 C38 C37 -4.1(6) . . . . ?
C35 C36 C39 C40 -43.7(6) . . . . ?
C37 C36 C39 C40 137.3(4) . . . . ?
C35 C36 C39 C53 133.5(4) . . . . ?
C37 C36 C39 C53 -45.5(5) . . . . ?
C36 C39 C40 C47 166.7(4) . . . . ?
C53 C39 C40 C47 -10.4(6) . . . . ?
C36 C39 C40 C41 -11.5(6) . . . . ?
C53 C39 C40 C41 171.5(4) . . . . ?
C39 C40 C41 C46 -47.3(6) . . . . ?
C47 C40 C41 C46 134.5(4) . . . . ?
C39 C40 C41 C42 132.0(4) . . . . ?
C47 C40 C41 C42 -46.2(6) . . . . ?
C46 C41 C42 C43 2.7(6) . . . . ?
C40 C41 C42 C43 -176.6(4) . . . . ?
C41 C42 C43 C44 -2.1(7) . . . . ?
C42 C43 C44 C45 0.5(7) . . . . ?
C43 C44 C45 C46 0.4(7) . . . . ?
C44 C45 C46 C41 0.3(7) . . . . ?
C42 C41 C46 C45 -1.8(6) . . . . ?
C40 C41 C46 C45 177.5(4) . . . . ?
C39 C40 C47 C48 131.1(5) . . . . ?
C41 C40 C47 C48 -50.7(6) . . . . ?
C39 C40 C47 C52 -52.9(6) . . . . ?
C41 C40 C47 C52 125.4(4) . . . . ?
C52 C47 C48 C49 0.6(7) . . . . ?
C40 C47 C48 C49 176.7(4) . . . . ?
C47 C48 C49 C50 -0.5(7) . . . . ?
C48 C49 C50 C51 0.1(8) . . . . ?
C49 C50 C51 C52 0.1(8) . . . . ?
C50 C51 C52 C47 0.0(8) . . . . ?
C48 C47 C52 C51 -0.3(7) . . . . ?
C40 C47 C52 C51 -176.5(4) . . . . ?
C40 C39 C53 C54 -61.3(6) . . . . ?
C36 C39 C53 C54 121.4(4) . . . . ?
C40 C39 C53 C58 121.1(5) . . . . ?
C36 C39 C53 C58 -56.1(5) . . . . ?
C58 C53 C54 C55 -0.7(6) . . . . ?
C39 C53 C54 C55 -178.3(4) . . . . ?
C53 C54 C55 C56 -0.6(6) . . . . ?
C54 C55 C56 C57 0.6(6) . . . . ?
C55 C56 C57 C58 0.8(7) . . . . ?
C56 C57 C58 C53 -2.1(7) . . . . ?
C54 C53 C58 C57 2.0(6) . . . . ?
C39 C53 C58 C57 179.7(4) . . . . ?
N1 C59 C60 N6 -48.0(6) . . . . ?
C67 C62 C63 C64 -2.2(6) . . . . ?
N7 C62 C63 C64 178.0(4) . . . . ?
C62 C63 C64 C65 1.2(6) . . . . ?
C63 C64 C65 C66 1.0(6) . . . . ?
C63 C64 C65 C68 -178.7(4) . . . . ?
C64 C65 C66 C67 -2.2(7) . . . . ?
C68 C65 C66 C67 177.4(4) . . . . ?
C65 C66 C67 C62 1.3(7) . . . . ?
C63 C62 C67 C66 0.9(6) . . . . ?
N7 C62 C67 C66 -179.2(4) . . . . ?
C64 C65 C68 C69 54.8(6) . . . . ?
C66 C65 C68 C69 -124.8(5) . . . . ?
C64 C65 C68 C82 -124.1(5) . . . . ?
C66 C65 C68 C82 56.3(6) . . . . ?
C82 C68 C69 C70 179.9(4) . . . . ?
C65 C68 C69 C70 1.2(7) . . . . ?
C82 C68 C69 C76 0.0(6) . . . . ?
C65 C68 C69 C76 -178.8(4) . . . . ?
C68 C69 C70 C71 43.5(6) . . . . ?
C76 C69 C70 C71 -136.5(4) . . . . ?
C68 C69 C70 C75 -138.1(4) . . . . ?
C76 C69 C70 C75 41.9(5) . . . . ?
C75 C70 C71 C72 1.9(6) . . . . ?
C69 C70 C71 C72 -179.7(4) . . . . ?
C70 C71 C72 C73 -0.3(7) . . . . ?
C71 C72 C73 C74 -0.9(7) . . . . ?
C72 C73 C74 C75 0.5(7) . . . . ?
C73 C74 C75 C70 1.2(7) . . . . ?
C71 C70 C75 C74 -2.3(6) . . . . ?
C69 C70 C75 C74 179.2(4) . . . . ?
C68 C69 C76 C81 65.6(6) . . . . ?
C70 C69 C76 C81 -114.3(5) . . . . ?
C68 C69 C76 C77 -114.6(5) . . . . ?
C70 C69 C76 C77 65.4(5) . . . . ?
C81 C76 C77 C78 -2.6(7) . . . . ?
C69 C76 C77 C78 177.6(4) . . . . ?
C76 C77 C78 C79 2.5(7) . . . . ?
C77 C78 C79 C80 -1.4(8) . . . . ?
C78 C79 C80 C81 0.5(9) . . . . ?
C79 C80 C81 C76 -0.6(9) . . . . ?
C77 C76 C81 C80 1.7(7) . . . . ?
C69 C76 C81 C80 -178.5(5) . . . . ?
C69 C68 C82 C83 54.9(7) . . . . ?
C65 C68 C82 C83 -126.2(5) . . . . ?
C69 C68 C82 C87 -122.0(5) . . . . ?
C65 C68 C82 C87 56.8(6) . . . . ?
C87 C82 C83 C84 -0.2(8) . . . . ?
C68 C82 C83 C84 -177.1(5) . . . . ?
C82 C83 C84 C85 -1.5(10) . . . . ?
C83 C84 C85 C86 2.2(12) . . . . ?
C84 C85 C86 C87 -1.2(12) . . . . ?
C85 C86 C87 C82 -0.5(10) . . . . ?
C83 C82 C87 C86 1.2(8) . . . . ?
C68 C82 C87 C86 178.2(5) . . . . ?
C60 C59 N1 C1 -69.3(5) . . . . ?
C60 C59 N1 C30 165.7(4) . . . . ?
C2 C1 N1 C59 158.5(4) . . . . ?
C2 C1 N1 C30 -75.3(5) . . . . ?
C31 C30 N1 C59 -57.4(5) . . . . ?
C31 C30 N1 C1 175.7(4) . . . . ?
O3 C3 N2 C2 -1.5(6) . . . . ?
N3 C3 N2 C2 177.3(4) . . . . ?
C1 C2 N2 C3 -115.0(5) . . . . ?
O3 C3 N3 C4 -16.4(7) . . . . ?
N2 C3 N3 C4 164.7(4) . . . . ?
C5 C4 N3 C3 -2.4(6) . . . . ?
C9 C4 N3 C3 179.6(4) . . . . ?
O2 C32 N4 C31 18.8(6) . . . . ?
N5 C32 N4 C31 -161.7(3) . . . . ?
C30 C31 N4 C32 135.0(4) . . . . ?
O2 C32 N5 C33 17.6(7) . . . . ?
N4 C32 N5 C33 -161.8(4) . . . . ?
C38 C33 N5 C32 -11.2(6) . . . . ?
C34 C33 N5 C32 169.2(4) . . . . ?
O1 C61 N6 C60 8.1(6) . . . . ?
N7 C61 N6 C60 -172.5(4) . . . . ?
C59 C60 N6 C61 -168.1(4) . . . . ?
O1 C61 N7 C62 1.7(7) . . . . ?
N6 C61 N7 C62 -177.7(4) . . . . ?
C67 C62 N7 C61 173.7(4) . . . . ?
C63 C62 N7 C61 -6.5(7) . . . . ?
C93 C92 N8 C90 -171.6(4) . . . . ?
C93 C92 N8 C94 -52.6(5) . . . . ?
C93 C92 N8 C88 67.1(5) . . . . ?
C91 C90 N8 C92 -62.6(5) . . . . ?
C91 C90 N8 C94 175.8(4) . . . . ?
C91 C90 N8 C88 56.9(5) . . . . ?
C95 C94 N8 C92 -54.4(5) . . . . ?
C95 C94 N8 C90 65.4(5) . . . . ?
C95 C94 N8 C88 -173.9(4) . . . . ?
C89 C88 N8 C92 178.5(5) . . . . ?
C89 C88 N8 C90 58.6(6) . . . . ?
C89 C88 N8 C94 -59.8(6) . . . . ?
C99 C98 O4 C97 167.3(8) . . . . ?
C96 C97 O4 C98 171.8(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        25.27
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         2.399
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.089
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1420999'
_audit_update_record             
;
2015-08-28 deposited with the CCDC.
2016-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C110 H132 N10 O9 P'
_chemical_formula_weight         1769.23

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'

_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                   17.001(3)
_cell_length_b                   17.176(3)
_cell_length_c                   18.944(4)
_cell_angle_alpha                82.554(3)
_cell_angle_beta                 84.382(3)
_cell_angle_gamma                84.457(3)
_cell_volume                     5439.0(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7051
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      22.51

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_density_method    none
_exptl_crystal_F_000             1898
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9717
_exptl_absorpt_correction_T_max  0.9772
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;
# SQUEEZE RESULTS (APPEND TO CIF) 
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 -0.014 0.500 676.6 156.9
2 0.003 0.165 0.073 12.1 0.6
3 -0.003 0.835 0.927 12.0 -0.1
4 0.469 0.726 -0.004 8.2 2.2
5 0.531 0.274 0.004 8.1 2.4
_platon_squeeze_details          
; 
;
_diffrn_ambient_temperature      100(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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean none
_diffrn_reflns_number            33817
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0992
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         25.00
_reflns_number_total             18331
_reflns_number_gt                9801
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0100P)²+16.5370P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         18331
_refine_ls_number_parameters     1176
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1874
_refine_ls_R_factor_gt           0.1249
_refine_ls_wR_factor_ref         0.2721
_refine_ls_wR_factor_gt          0.2484
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_restrained_S_all      1.142
_refine_ls_shift/su_max          0.004
_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
C1 C 0.2271(4) 0.6167(3) 0.3277(4) 0.0576(16) Uani 1 1 d . . .
H1A H 0.2183 0.5783 0.2951 0.069 Uiso 1 1 calc R . .
H1B H 0.1930 0.6051 0.3726 0.069 Uiso 1 1 calc R . .
C2 C 0.3121(4) 0.6075(3) 0.3436(4) 0.0608(17) Uani 1 1 d . . .
H2A H 0.3279 0.5508 0.3563 0.073 Uiso 1 1 calc R . .
H2B H 0.3450 0.6260 0.2997 0.073 Uiso 1 1 calc R . .
C3 C 0.3206(3) 0.6186(3) 0.4707(3) 0.0506(14) Uani 1 1 d . . .
C4 C 0.3283(3) 0.6566(3) 0.5935(3) 0.0497(14) Uani 1 1 d . . .
C5 C 0.3097(4) 0.5862(3) 0.6361(4) 0.0636(18) Uani 1 1 d . . .
H5 H 0.3001 0.5414 0.6147 0.076 Uiso 1 1 calc R . .
C6 C 0.3058(4) 0.5835(4) 0.7091(4) 0.0664(19) Uani 1 1 d . . .
H6 H 0.2918 0.5359 0.7368 0.080 Uiso 1 1 calc R . .
C7 C 0.3204(4) 0.6445(4) 0.7452(4) 0.0625(18) Uani 1 1 d . . .
C8 C 0.3379(4) 0.7128(3) 0.7007(3) 0.0590(16) Uani 1 1 d . . .
H8 H 0.3466 0.7579 0.7222 0.071 Uiso 1 1 calc R . .
C9 C 0.3157(4) 0.6451(4) 0.8291(4) 0.072(2) Uani 1 1 d . . .
C10 C 0.3493(4) 0.5845(4) 0.8692(4) 0.0722(19) Uani 1 1 d . . .
C11 C 0.3958(4) 0.5199(3) 0.8361(3) 0.0505(14) Uani 1 1 d . . .
C12 C 0.4611(4) 0.5251(3) 0.7871(3) 0.0525(15) Uani 1 1 d . . .
H12 H 0.4750 0.5762 0.7676 0.063 Uiso 1 1 calc R . .
C13 C 0.5058(4) 0.4636(4) 0.7654(4) 0.079(2) Uani 1 1 d . . .
H13 H 0.5507 0.4718 0.7323 0.095 Uiso 1 1 calc R . .
C14 C 0.4888(5) 0.3924(5) 0.7891(5) 0.086(2) Uani 1 1 d . . .
H14 H 0.5172 0.3495 0.7682 0.104 Uiso 1 1 calc R . .
C15 C 0.4324(6) 0.3777(4) 0.8419(5) 0.096(3) Uani 1 1 d . . .
H15 H 0.4256 0.3249 0.8620 0.116 Uiso 1 1 calc R . .
C16 C 0.3816(4) 0.4415(5) 0.8687(4) 0.084(2) Uani 1 1 d . . .
H16 H 0.3408 0.4323 0.9060 0.101 Uiso 1 1 calc R . .
C17 C 0.3450(4) 0.5838(5) 0.9485(4) 0.073(2) Uani 1 1 d . . .
C18 C 0.4155(5) 0.5707(7) 0.9837(5) 0.122(4) Uani 1 1 d . . .
H18 H 0.4651 0.5627 0.9567 0.146 Uiso 1 1 calc R . .
C19 C 0.4129(7) 0.5694(8) 1.0570(5) 0.145(5) Uani 1 1 d . . .
H19 H 0.4608 0.5613 1.0799 0.175 Uiso 1 1 calc R . .
C20 C 0.3459(7) 0.5791(6) 1.0949(5) 0.112(4) Uani 1 1 d . . .
H20 H 0.3449 0.5798 1.1450 0.135 Uiso 1 1 calc R . .
C21 C 0.2789(5) 0.5881(4) 1.0639(4) 0.079(2) Uani 1 1 d . . .
H21 H 0.2302 0.5921 1.0930 0.095 Uiso 1 1 calc R . .
C22 C 0.2766(4) 0.5919(4) 0.9911(3) 0.0675(18) Uani 1 1 d . . .
H22 H 0.2271 0.6001 0.9708 0.081 Uiso 1 1 calc R . .
C23 C 0.2709(4) 0.7201(3) 0.8547(3) 0.0564(16) Uani 1 1 d . . .
C24 C 0.3038(6) 0.7568(5) 0.9057(4) 0.099(3) Uani 1 1 d . . .
H24 H 0.3536 0.7343 0.9207 0.119 Uiso 1 1 calc R . .
C25 C 0.2721(6) 0.8196(5) 0.9346(5) 0.099(3) Uani 1 1 d . . .
H25 H 0.2955 0.8409 0.9706 0.119 Uiso 1 1 calc R . .
C26 C 0.1996(6) 0.8525(5) 0.9072(7) 0.107(3) Uani 1 1 d . . .
H26 H 0.1755 0.8997 0.9239 0.128 Uiso 1 1 calc R . .
C27 C 0.1630(7) 0.8213(7) 0.8591(6) 0.119(3) Uani 1 1 d . . .
H27 H 0.1137 0.8448 0.8436 0.143 Uiso 1 1 calc R . .
C28 C 0.2025(5) 0.7479(5) 0.8308(5) 0.095(3) Uani 1 1 d . . .
H28 H 0.1790 0.7229 0.7972 0.114 Uiso 1 1 calc R . .
C29 C 0.1266(3) 0.7299(3) 0.3224(3) 0.0525(15) Uani 1 1 d . . .
H29A H 0.0899 0.6876 0.3315 0.063 Uiso 1 1 calc R . .
H29B H 0.1047 0.7713 0.2865 0.063 Uiso 1 1 calc R . .
C30 C 0.1324(4) 0.7642(3) 0.3906(3) 0.0586(16) Uani 1 1 d . . .
H30B H 0.0783 0.7798 0.4113 0.070 Uiso 1 1 calc R . .
H30A H 0.1572 0.7233 0.4253 0.070 Uiso 1 1 calc R . .
C31 C 0.1447(3) 0.9026(3) 0.3525(3) 0.0474(14) Uani 1 1 d . . .
C32 C 0.1775(3) 1.0409(3) 0.3174(3) 0.0434(13) Uani 1 1 d . . .
C33 C 0.1075(4) 1.0701(3) 0.2869(3) 0.0550(15) Uani 1 1 d . . .
H33 H 0.0700 1.0353 0.2790 0.066 Uiso 1 1 calc R . .
C34 C 0.0936(4) 1.1500(4) 0.2684(3) 0.0642(18) Uani 1 1 d . . .
H34 H 0.0463 1.1691 0.2467 0.077 Uiso 1 1 calc R . .
C35 C 0.1443(5) 1.2035(3) 0.2797(3) 0.0613(18) Uani 1 1 d . . .
C36 C 0.2140(4) 1.1737(3) 0.3062(3) 0.0591(17) Uani 1 1 d . . .
H36 H 0.2527 1.2087 0.3109 0.071 Uiso 1 1 calc R . .
C37 C 0.2305(3) 1.0934(3) 0.3267(3) 0.0458(13) Uani 1 1 d . . .
H37 H 0.2787 1.0749 0.3472 0.055 Uiso 1 1 calc R . .
C38 C 0.1112(7) 1.2938(6) 0.2679(4) 0.107(3) Uani 1 1 d . . .
C39 C 0.1462(6) 1.3453(5) 0.2312(5) 0.094(3) Uani 1 1 d . . .
C40 C 0.2235(4) 1.3261(4) 0.1913(4) 0.0685(19) Uani 1 1 d . . .
C41 C 0.2397(6) 1.2715(5) 0.1439(4) 0.100(3) Uani 1 1 d . . .
H41 H 0.2004 1.2351 0.1474 0.120 Uiso 1 1 calc R . .
C42 C 0.2969(7) 1.2589(7) 0.0954(5) 0.113(3) Uani 1 1 d . . .
H42 H 0.2984 1.2205 0.0632 0.135 Uiso 1 1 calc R . .
C43 C 0.3511(6) 1.3050(6) 0.0967(5) 0.094(3) Uani 1 1 d . . .
H43 H 0.3971 1.2939 0.0657 0.113 Uiso 1 1 calc R . .
C44 C 0.3564(4) 1.3675(5) 0.1340(5) 0.097(3) Uani 1 1 d . . .
H44 H 0.3990 1.4005 0.1266 0.116 Uiso 1 1 calc R . .
C45 C 0.2816(5) 1.3776(5) 0.1916(7) 0.132(4) Uani 1 1 d . . .
H45 H 0.2774 1.4162 0.2237 0.158 Uiso 1 1 calc R . .
C46 C 0.0276(3) 1.3068(4) 0.3126(3) 0.0537(15) Uani 1 1 d G . .
C47 C 0.0271(5) 1.2812(7) 0.3844(4) 0.118(4) Uani 1 1 d G . .
H47 H 0.0701 1.2513 0.4063 0.141 Uiso 1 1 calc R . .
C48 C -0.0480(10) 1.3057(11) 0.4230(7) 0.203(7) Uani 1 1 d . . .
H48 H -0.0539 1.2954 0.4737 0.244 Uiso 1 1 calc R . .
C49 C -0.1123(7) 1.3446(12) 0.3861(12) 0.273(14) Uani 1 1 d . . .
H49 H -0.1613 1.3567 0.4126 0.328 Uiso 1 1 calc R . .
C50 C -0.1065(7) 1.3643(7) 0.3174(8) 0.142(4) Uani 1 1 d . . .
H50 H -0.1471 1.3958 0.2934 0.170 Uiso 1 1 calc R . .
C51 C -0.0406(4) 1.3375(6) 0.2836(5) 0.105(3) Uani 1 1 d . . .
H51 H -0.0402 1.3397 0.2332 0.126 Uiso 1 1 calc R . .
C52 C 0.1068(5) 1.4288(4) 0.2290(4) 0.081(2) Uani 1 1 d . . .
C53 C 0.0819(7) 1.4685(4) 0.2852(5) 0.124(4) Uani 1 1 d . . .
H53 H 0.0876 1.4421 0.3320 0.149 Uiso 1 1 calc R . .
C54 C 0.0491(6) 1.5443(6) 0.2786(8) 0.115(3) Uani 1 1 d . . .
H54 H 0.0334 1.5694 0.3202 0.138 Uiso 1 1 calc R . .
C55 C 0.0396(5) 1.5808(6) 0.2191(8) 0.097(3) Uani 1 1 d . . .
H55 H 0.0111 1.6313 0.2166 0.117 Uiso 1 1 calc R . .
C56 C 0.0683(5) 1.5520(6) 0.1563(6) 0.098(3) Uani 1 1 d . . .
H56 H 0.0646 1.5830 0.1112 0.117 Uiso 1 1 calc R . .
C57 C 0.1059(4) 1.4686(6) 0.1629(5) 0.098(3) Uani 1 1 d . . .
H57 H 0.1281 1.4450 0.1220 0.118 Uiso 1 1 calc R . .
C58 C 0.2172(4) 0.7075(4) 0.2178(3) 0.0548(15) Uani 1 1 d . . .
H58A H 0.1694 0.6942 0.1975 0.066 Uiso 1 1 calc R . .
H58B H 0.2621 0.6702 0.2031 0.066 Uiso 1 1 calc R . .
C59 C 0.2353(3) 0.7913(4) 0.1872(3) 0.0549(15) Uani 1 1 d . . .
H59A H 0.2407 0.7959 0.1343 0.066 Uiso 1 1 calc R . .
H59B H 0.1909 0.8291 0.2020 0.066 Uiso 1 1 calc R . .
C60 C 0.3759(3) 0.8139(3) 0.1709(3) 0.0405(12) Uani 1 1 d . . .
C61 C 0.5197(3) 0.8276(3) 0.1789(3) 0.0362(12) Uani 1 1 d . . .
C62 C 0.5450(3) 0.8274(3) 0.1063(3) 0.0421(13) Uani 1 1 d . . .
H62 H 0.5084 0.8207 0.0732 0.051 Uiso 1 1 calc R . .
C63 C 0.6237(3) 0.8370(3) 0.0832(3) 0.0437(13) Uani 1 1 d . . .
H63 H 0.6400 0.8367 0.0338 0.052 Uiso 1 1 calc R . .
C64 C 0.6798(3) 0.8470(3) 0.1291(3) 0.0390(12) Uani 1 1 d . . .
C65 C 0.6520(3) 0.8491(3) 0.2011(3) 0.0391(12) Uani 1 1 d . . .
H65 H 0.6882 0.8571 0.2341 0.047 Uiso 1 1 calc R . .
C66 C 0.5747(3) 0.8399(3) 0.2251(3) 0.0360(11) Uani 1 1 d . . .
H66 H 0.5582 0.8420 0.2742 0.043 Uiso 1 1 calc R . .
C67 C 0.7640(3) 0.8537(3) 0.1024(3) 0.0397(12) Uani 1 1 d . . .
C68 C 0.8263(3) 0.8203(3) 0.1365(3) 0.0405(12) Uani 1 1 d . . .
C69 C 0.8203(3) 0.7566(3) 0.1989(3) 0.0452(13) Uani 1 1 d . . .
C70 C 0.7708(4) 0.6967(3) 0.2004(3) 0.0603(16) Uani 1 1 d . . .
H70 H 0.7381 0.6964 0.1625 0.072 Uiso 1 1 calc R . .
C71 C 0.7692(5) 0.6364(4) 0.2580(4) 0.080(2) Uani 1 1 d . . .
H71 H 0.7351 0.5954 0.2594 0.096 Uiso 1 1 calc R . .
C72 C 0.8167(5) 0.6368(4) 0.3123(4) 0.081(2) Uani 1 1 d . . .
H72 H 0.8158 0.5953 0.3507 0.097 Uiso 1 1 calc R . .
C73 C 0.8647(4) 0.6947(4) 0.3125(4) 0.070(2) Uani 1 1 d . . .
H73 H 0.8966 0.6949 0.3509 0.084 Uiso 1 1 calc R . .
C74 C 0.8667(4) 0.7551(4) 0.2543(3) 0.0579(16) Uani 1 1 d . . .
H74 H 0.9011 0.7956 0.2536 0.069 Uiso 1 1 calc R . .
C75 C 0.7754(3) 0.9028(3) 0.0298(3) 0.0415(12) Uani 1 1 d . . .
C76 C 0.7319(3) 0.9739(3) 0.0152(3) 0.0466(13) Uani 1 1 d . . .
H76 H 0.6969 0.9943 0.0520 0.056 Uiso 1 1 calc R . .
C77 C 0.7384(4) 1.0169(3) -0.0534(3) 0.0545(16) Uani 1 1 d . . .
H77 H 0.7078 1.0657 -0.0631 0.065 Uiso 1 1 calc R . .
C78 C 0.7902(4) 0.9867(4) -0.1066(3) 0.0583(16) Uani 1 1 d . . .
H78 H 0.7949 1.0150 -0.1531 0.070 Uiso 1 1 calc R . .
C79 C 0.8347(4) 0.9164(4) -0.0925(3) 0.0575(16) Uani 1 1 d . . .
H79 H 0.8704 0.8964 -0.1290 0.069 Uiso 1 1 calc R . .
C80 C 0.8271(3) 0.8742(3) -0.0244(3) 0.0513(14) Uani 1 1 d . . .
H80 H 0.8577 0.8253 -0.0148 0.062 Uiso 1 1 calc R . .
C81 C 0.9092(3) 0.8411(3) 0.1139(3) 0.0446(13) Uani 1 1 d . . .
C82 C 0.9277(4) 0.9196(4) 0.1072(3) 0.0564(15) Uani 1 1 d . . .
H82 H 0.8873 0.9602 0.1163 0.068 Uiso 1 1 calc R . .
C83 C 1.0042(4) 0.9378(4) 0.0874(4) 0.0704(19) Uani 1 1 d . . .
H83 H 1.0161 0.9913 0.0829 0.084 Uiso 1 1 calc R . .
C84 C 1.0638(4) 0.8807(5) 0.0741(4) 0.072(2) Uani 1 1 d . . .
H84 H 1.1165 0.8943 0.0605 0.087 Uiso 1 1 calc R . .
C85 C 1.0465(4) 0.8032(5) 0.0806(4) 0.072(2) Uani 1 1 d . . .
H85 H 1.0874 0.7631 0.0713 0.086 Uiso 1 1 calc R . .
C86 C 0.9702(3) 0.7836(4) 0.1003(3) 0.0555(15) Uani 1 1 d . . .
H86 H 0.9590 0.7300 0.1047 0.067 Uiso 1 1 calc R . .
C87 C 0.3433(4) 0.7186(3) 0.6275(3) 0.0524(15) Uani 1 1 d . . .
H87 H 0.3577 0.7662 0.6001 0.063 Uiso 1 1 calc R . .
C88 C 0.6161(4) 0.7677(3) 0.4594(3) 0.0534(15) Uani 1 1 d . . .
H88A H 0.5625 0.7848 0.4441 0.064 Uiso 1 1 calc R . .
H88B H 0.6240 0.7974 0.4992 0.064 Uiso 1 1 calc R . .
C89 C 0.6765(4) 0.7897(4) 0.3979(4) 0.0664(18) Uani 1 1 d . . .
H89B H 0.7294 0.7677 0.4102 0.100 Uiso 1 1 calc R . .
H89C H 0.6756 0.8472 0.3882 0.100 Uiso 1 1 calc R . .
H89A H 0.6636 0.7684 0.3552 0.100 Uiso 1 1 calc R . .
C90 C 0.6983(4) 0.6516(4) 0.5174(3) 0.0567(16) Uani 1 1 d . . .
H90A H 0.6986 0.5942 0.5328 0.068 Uiso 1 1 calc R . .
H90B H 0.7409 0.6594 0.4784 0.068 Uiso 1 1 calc R . .
C91 C 0.7173(5) 0.6910(5) 0.5789(4) 0.096(3) Uani 1 1 d . . .
H91B H 0.7049 0.7480 0.5687 0.144 Uiso 1 1 calc R . .
H91C H 0.7739 0.6799 0.5858 0.144 Uiso 1 1 calc R . .
H91A H 0.6857 0.6709 0.6223 0.144 Uiso 1 1 calc R . .
C92 C 0.5500(4) 0.6725(3) 0.5444(3) 0.0581(16) Uani 1 1 d . . .
H92B H 0.5004 0.6932 0.5227 0.070 Uiso 1 1 calc R . .
H92A H 0.5571 0.7055 0.5821 0.070 Uiso 1 1 calc R . .
C93 C 0.5413(5) 0.5881(4) 0.5790(5) 0.099(3) Uani 1 1 d . . .
H93A H 0.5390 0.5539 0.5418 0.149 Uiso 1 1 calc R . .
H93B H 0.4924 0.5865 0.6110 0.149 Uiso 1 1 calc R . .
H93C H 0.5869 0.5696 0.6065 0.149 Uiso 1 1 calc R . .
C94 C 0.6119(4) 0.6318(3) 0.4297(3) 0.0524(14) Uani 1 1 d . . .
H94A H 0.6169 0.5755 0.4496 0.063 Uiso 1 1 calc R . .
H94B H 0.6568 0.6405 0.3929 0.063 Uiso 1 1 calc R . .
C95 C 0.5355(5) 0.6487(5) 0.3941(4) 0.085(2) Uani 1 1 d . . .
H95B H 0.4906 0.6403 0.4300 0.127 Uiso 1 1 calc R . .
H95A H 0.5350 0.6134 0.3576 0.127 Uiso 1 1 calc R . .
H95C H 0.5313 0.7036 0.3718 0.127 Uiso 1 1 calc R . .
C96 C 0.5137(4) 0.1829(4) 0.1935(4) 0.072(2) Uani 1 1 d . . .
H96A H 0.5716 0.1876 0.1868 0.087 Uiso 1 1 calc R . .
H96B H 0.4909 0.2096 0.1496 0.087 Uiso 1 1 calc R . .
C98 C 0.5363(4) 0.0502(3) 0.2663(3) 0.0545(15) Uani 1 1 d . . .
H98B H 0.5092 0.0724 0.3089 0.065 Uiso 1 1 calc R . .
H98A H 0.5245 -0.0055 0.2703 0.065 Uiso 1 1 calc R . .
C99 C 0.6237(4) 0.0520(4) 0.2690(4) 0.080(2) Uani 1 1 d . . .
H99A H 0.6520 0.0245 0.2306 0.119 Uiso 1 1 calc R . .
H99C H 0.6392 0.0259 0.3153 0.119 Uiso 1 1 calc R . .
H99B H 0.6371 0.1068 0.2628 0.119 Uiso 1 1 calc R . .
C100 C 0.5377(4) 0.0569(4) 0.1361(3) 0.0636(17) Uani 1 1 d . . .
H10Q H 0.5945 0.0669 0.1295 0.076 Uiso 1 1 calc R . .
H10R H 0.5349 -0.0008 0.1466 0.076 Uiso 1 1 calc R . .
C101 C 0.5017(6) 0.0843(6) 0.0676(4) 0.103(3) Uani 1 1 d . . .
H10S H 0.4438 0.0866 0.0760 0.155 Uiso 1 1 calc R . .
H10T H 0.5199 0.0475 0.0328 0.155 Uiso 1 1 calc R . .
H10U H 0.5178 0.1368 0.0490 0.155 Uiso 1 1 calc R . .
C102 C 0.4117(3) 0.0883(3) 0.2086(3) 0.0531(15) Uani 1 1 d . . .
H10W H 0.3901 0.1102 0.2530 0.064 Uiso 1 1 calc R . .
H10V H 0.3879 0.1219 0.1683 0.064 Uiso 1 1 calc R . .
C103 C 0.3855(4) 0.0069(4) 0.2117(3) 0.0608(16) Uani 1 1 d . . .
H10Y H 0.4053 -0.0153 0.1676 0.091 Uiso 1 1 calc R . .
H10X H 0.3274 0.0094 0.2169 0.091 Uiso 1 1 calc R . .
H10Z H 0.4066 -0.0266 0.2526 0.091 Uiso 1 1 calc R . .
C104 C 0.8156(5) 0.6222(5) 0.0220(5) 0.102(3) Uani 1 1 d . . .
H10I H 0.8599 0.6405 -0.0110 0.153 Uiso 1 1 calc R . .
H10H H 0.7869 0.6671 0.0430 0.153 Uiso 1 1 calc R . .
H10G H 0.7796 0.5976 -0.0040 0.153 Uiso 1 1 calc R . .
C105 C 0.8473(5) 0.5623(5) 0.0811(5) 0.089(2) Uani 1 1 d . . .
H10K H 0.8853 0.5859 0.1067 0.107 Uiso 1 1 calc R . .
H10J H 0.8033 0.5448 0.1158 0.107 Uiso 1 1 calc R . .
C106 C 0.9131(5) 0.4344(6) 0.0967(5) 0.099(3) Uani 1 1 d . . .
H10L H 0.8675 0.4147 0.1282 0.119 Uiso 1 1 calc R . .
H10M H 0.9497 0.4535 0.1270 0.119 Uiso 1 1 calc R . .
C107 C 0.9555(5) 0.3682(6) 0.0588(5) 0.111(3) Uani 1 1 d . . .
H10N H 0.9187 0.3481 0.0303 0.166 Uiso 1 1 calc R . .
H10O H 0.9748 0.3257 0.0942 0.166 Uiso 1 1 calc R . .
H10P H 1.0004 0.3878 0.0275 0.166 Uiso 1 1 calc R . .
C108 C 0.3979(7) 0.1449(6) 0.3871(6) 0.128(4) Uani 1 1 d . . .
C109 C 0.3363(5) 0.0527(5) 0.4875(5) 0.101(3) Uani 1 1 d . . .
C110 C 0.47899(19) 0.04943(18) 0.46117(17) 0.0043(5) Uiso 1 1 d . . .
N1 N 0.2043(3) 0.6977(3) 0.2943(2) 0.0493(11) Uani 1 1 d . . .
N2 N 0.3288(3) 0.6501(3) 0.4009(3) 0.0570(13) Uani 1 1 d . . .
H2 H 0.3447 0.6978 0.3903 0.068 Uiso 1 1 calc R . .
N3 N 0.3352(3) 0.6679(3) 0.5173(3) 0.0540(13) Uani 1 1 d . . .
H3 H 0.3513 0.7136 0.4976 0.065 Uiso 1 1 calc R . .
N4 N 0.1783(3) 0.8320(3) 0.3797(3) 0.0549(13) Uani 1 1 d . . .
H4 H 0.2278 0.8272 0.3906 0.066 Uiso 1 1 calc R . .
N5 N 0.1968(3) 0.9606(3) 0.3395(3) 0.0510(12) Uani 1 1 d . . .
H5A H 0.2469 0.9460 0.3457 0.061 Uiso 1 1 calc R . .
N6 N 0.3079(3) 0.8105(3) 0.2124(2) 0.0508(12) Uani 1 1 d . . .
H6A H 0.3072 0.8203 0.2569 0.061 Uiso 1 1 calc R . .
N7 N 0.4414(2) 0.8165(2) 0.2073(2) 0.0377(10) Uani 1 1 d . . .
H7 H 0.4334 0.8105 0.2542 0.045 Uiso 1 1 calc R . .
N8 N 0.6189(3) 0.6802(2) 0.4876(2) 0.0437(11) Uani 1 1 d . . .
N9 N 0.5000(3) 0.0946(3) 0.1998(2) 0.0491(12) Uani 1 1 d . . .
N10 N 0.4030(5) 0.0682(4) 0.4165(4) 0.109(2) Uani 1 1 d . . .
O1 O 0.3026(3) 0.5508(2) 0.4888(2) 0.0628(11) Uani 1 1 d . . .
O2 O 0.0741(2) 0.9132(2) 0.3423(2) 0.0629(12) Uani 1 1 d . . .
O3 O 0.3795(2) 0.8140(2) 0.1049(2) 0.0513(10) Uani 1 1 d . . .
O4 O 0.3619(2) 0.8097(2) 0.35233(19) 0.0488(9) Uani 1 1 d . . .
O5 O 0.4026(2) 0.8116(2) 0.47593(18) 0.0478(9) Uani 1 1 d . . .
O6 O 0.3347(2) 0.9334(2) 0.4106(2) 0.0612(11) Uani 1 1 d . . .
O7 O 0.4731(2) 0.8849(2) 0.36883(18) 0.0493(9) Uani 1 1 d . . .
H7A H 0.4890 0.9173 0.3928 0.074 Uiso 1 1 calc R . .
O8 O 0.8864(3) 0.4965(4) 0.0476(3) 0.0924(16) Uani 1 1 d . . .
O9 O 0.4631(3) 0.0300(2) 0.5525(2) 0.0043(5) Uiso 0.50 1 d P . .
O9' O 0.5354(4) 0.1259(4) 0.4254(3) 0.0361(15) Uiso 0.50 1 d P . .
P1 P 0.38909(9) 0.85922(8) 0.40365(7) 0.0420(3) Uani 1 1 d . . .
C97 C 0.4806(6) 0.2267(4) 0.2540(5) 0.106(3) Uani 1 1 d . . .
H97A H 0.4230 0.2234 0.2613 0.159 Uiso 1 1 calc R . .
H97B H 0.4919 0.2821 0.2431 0.159 Uiso 1 1 calc R . .
H97C H 0.5049 0.2035 0.2976 0.159 Uiso 1 1 calc R . .


_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
C1 N1 1.485(7) . ?
C1 C2 1.494(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.450(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 O1 1.231(7) . ?
C3 N3 1.354(7) . ?
C3 N2 1.361(8) . ?
C4 C87 1.370(8) . ?
C4 C5 1.409(8) . ?
C4 N3 1.427(7) . ?
C5 C6 1.372(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.378(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(8) . ?
C7 C9 1.586(10) . ?
C8 C87 1.371(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.323(8) . ?
C9 C23 1.541(9) . ?
C10 C11 1.471(8) . ?
C10 C17 1.496(10) . ?
C11 C12 1.376(8) . ?
C11 C16 1.438(9) . ?
C12 C13 1.326(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.297(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.333(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.443(10) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.355(9) . ?
C17 C18 1.412(11) . ?
C18 C19 1.384(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.294(13) . ?
C19 H19 0.9500 . ?
C20 C21 1.319(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.375(9) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.314(10) . ?
C23 C24 1.406(10) . ?
C24 C25 1.318(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.422(13) . ?
C25 H25 0.9500 . ?
C26 C27 1.343(14) . ?
C26 H26 0.9500 . ?
C27 C28 1.507(12) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 N1 1.460(7) . ?
C29 C30 1.503(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 N4 1.445(7) . ?
C30 H30B 0.9900 . ?
C30 H30A 0.9900 . ?
C31 O2 1.227(6) . ?
C31 N4 1.351(7) . ?
C31 N5 1.378(7) . ?
C32 C37 1.373(8) . ?
C32 C33 1.395(8) . ?
C32 N5 1.404(7) . ?
C33 C34 1.376(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.369(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.362(9) . ?
C35 C38 1.592(11) . ?
C36 C37 1.392(8) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.218(11) . ?
C38 C46 1.593(12) . ?
C39 C40 1.481(11) . ?
C39 C52 1.520(11) . ?
C40 C41 1.372(10) . ?
C40 C45 1.390(10) . ?
C41 C42 1.293(12) . ?
C41 H41 0.9500 . ?
C42 C43 1.277(13) . ?
C42 H42 0.9500 . ?
C43 C44 1.374(13) . ?
C43 H43 0.9500 . ?
C44 C45 1.604(14) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C51 1.362(8) . ?
C46 C47 1.374(10) . ?
C47 C48 1.460(15) . ?
C47 H47 0.9500 . ?
C48 C49 1.421(19) . ?
C48 H48 0.9500 . ?
C49 C50 1.30(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.310(12) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C57 1.347(11) . ?
C52 C53 1.350(10) . ?
C53 C54 1.362(12) . ?
C53 H53 0.9500 . ?
C54 C55 1.233(14) . ?
C54 H54 0.9500 . ?
C55 C56 1.375(13) . ?
C55 H55 0.9500 . ?
C56 C57 1.506(13) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 N1 1.435(7) . ?
C58 C59 1.530(8) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 N6 1.447(7) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 O3 1.245(6) . ?
C60 N6 1.334(7) . ?
C60 N7 1.373(6) . ?
C61 C66 1.390(7) . ?
C61 C62 1.400(7) . ?
C61 N7 1.408(6) . ?
C62 C63 1.385(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.390(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.402(7) . ?
C64 C67 1.481(7) . ?
C65 C66 1.366(7) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.339(7) . ?
C67 C75 1.522(7) . ?
C68 C81 1.494(7) . ?
C68 C69 1.504(7) . ?
C69 C74 1.370(8) . ?
C69 C70 1.387(8) . ?
C70 C71 1.405(9) . ?
C70 H70 0.9500 . ?
C71 C72 1.370(11) . ?
C71 H71 0.9500 . ?
C72 C73 1.346(11) . ?
C72 H72 0.9500 . ?
C73 C74 1.412(8) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 C76 1.376(7) . ?
C75 C80 1.391(8) . ?
C76 C77 1.409(8) . ?
C76 H76 0.9500 . ?
C77 C78 1.391(9) . ?
C77 H77 0.9500 . ?
C78 C79 1.372(9) . ?
C78 H78 0.9500 . ?
C79 C80 1.397(8) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C81 C86 1.390(8) . ?
C81 C82 1.403(8) . ?
C82 C83 1.371(9) . ?
C82 H82 0.9500 . ?
C83 C84 1.371(10) . ?
C83 H83 0.9500 . ?
C84 C85 1.379(10) . ?
C84 H84 0.9500 . ?
C85 C86 1.376(9) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
C88 C89 1.511(8) . ?
C88 N8 1.526(7) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C89 H89A 0.9800 . ?
C90 C91 1.497(9) . ?
C90 N8 1.526(7) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C91 H91A 0.9800 . ?
C92 N8 1.515(7) . ?
C92 C93 1.526(9) . ?
C92 H92B 0.9900 . ?
C92 H92A 0.9900 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 N8 1.479(7) . ?
C94 C95 1.507(9) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 H95B 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95C 0.9800 . ?
C96 C97 1.488(11) . ?
C96 N9 1.545(8) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C98 C99 1.494(9) . ?
C98 N9 1.538(7) . ?
C98 H98B 0.9900 . ?
C98 H98A 0.9900 . ?
C99 H99A 0.9800 . ?
C99 H99C 0.9800 . ?
C99 H99B 0.9800 . ?
C100 C101 1.489(9) . ?
C100 N9 1.503(7) . ?
C100 H10Q 0.9900 . ?
C100 H10R 0.9900 . ?
C101 H10S 0.9800 . ?
C101 H10T 0.9800 . ?
C101 H10U 0.9800 . ?
C102 C103 1.501(8) . ?
C102 N9 1.506(7) . ?
C102 H10W 0.9900 . ?
C102 H10V 0.9900 . ?
C103 H10Y 0.9800 . ?
C103 H10X 0.9800 . ?
C103 H10Z 0.9800 . ?
C104 C105 1.520(10) . ?
C104 H10I 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10G 0.9800 . ?
C105 O8 1.442(9) . ?
C105 H10K 0.9900 . ?
C105 H10J 0.9900 . ?
C106 O8 1.394(9) . ?
C106 C107 1.510(13) . ?
C106 H10L 0.9900 . ?
C106 H10M 0.9900 . ?
C107 H10N 0.9800 . ?
C107 H10O 0.9800 . ?
C107 H10P 0.9800 . ?
C108 N10 1.362(12) . ?
C109 N10 1.683(12) . ?
C110 N10 1.596(8) . ?
C110 O9 1.637(5) 2_656 ?
C110 O9 1.719(5) . ?
C110 O9' 1.729(7) . ?
N2 H2 0.8800 . ?
N3 H3 0.8800 . ?
N4 H4 0.8800 . ?
N5 H5A 0.8800 . ?
N6 H6A 0.8800 . ?
N7 H7 0.8800 . ?
O4 P1 1.504(4) . ?
O5 P1 1.527(4) . ?
O6 P1 1.512(4) . ?
O7 P1 1.591(4) . ?
O7 H7A 0.8400 . ?
O9 C110 1.637(5) 2_656 ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 111.2(5) . . ?
N1 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
N2 C2 C1 114.2(5) . . ?
N2 C2 H2A 108.7 . . ?
C1 C2 H2A 108.7 . . ?
N2 C2 H2B 108.7 . . ?
C1 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
O1 C3 N3 123.8(6) . . ?
O1 C3 N2 122.1(6) . . ?
N3 C3 N2 114.1(5) . . ?
C87 C4 C5 117.8(6) . . ?
C87 C4 N3 117.0(5) . . ?
C5 C4 N3 125.1(6) . . ?
C6 C5 C4 118.8(6) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C5 C6 C7 125.0(6) . . ?
C5 C6 H6 117.5 . . ?
C7 C6 H6 117.5 . . ?
C6 C7 C8 113.8(6) . . ?
C6 C7 C9 127.1(5) . . ?
C8 C7 C9 119.0(6) . . ?
C87 C8 C7 123.6(6) . . ?
C87 C8 H8 118.2 . . ?
C7 C8 H8 118.2 . . ?
C10 C9 C23 127.0(7) . . ?
C10 C9 C7 119.4(7) . . ?
C23 C9 C7 113.5(5) . . ?
C9 C10 C11 120.5(7) . . ?
C9 C10 C17 120.1(7) . . ?
C11 C10 C17 119.2(6) . . ?
C12 C11 C16 115.4(5) . . ?
C12 C11 C10 127.5(5) . . ?
C16 C11 C10 115.8(6) . . ?
C13 C12 C11 124.4(6) . . ?
C13 C12 H12 117.8 . . ?
C11 C12 H12 117.8 . . ?
C14 C13 C12 120.7(8) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 121.8(8) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C14 C15 C16 120.3(7) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 116.7(6) . . ?
C11 C16 H16 121.7 . . ?
C15 C16 H16 121.7 . . ?
C22 C17 C18 116.0(7) . . ?
C22 C17 C10 124.4(7) . . ?
C18 C17 C10 119.5(6) . . ?
C19 C18 C17 120.5(8) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C18 120.7(9) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 120.0(9) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C22 122.7(8) . . ?
C20 C21 H21 118.7 . . ?
C22 C21 H21 118.7 . . ?
C17 C22 C21 119.9(7) . . ?
C17 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C28 C23 C24 120.7(8) . . ?
C28 C23 C9 120.8(7) . . ?
C24 C23 C9 118.5(7) . . ?
C25 C24 C23 126.1(10) . . ?
C25 C24 H24 116.9 . . ?
C23 C24 H24 116.9 . . ?
C24 C25 C26 114.0(10) . . ?
C24 C25 H25 123.0 . . ?
C26 C25 H25 123.0 . . ?
C27 C26 C25 124.3(9) . . ?
C27 C26 H26 117.8 . . ?
C25 C26 H26 117.8 . . ?
C26 C27 C28 117.8(10) . . ?
C26 C27 H27 121.1 . . ?
C28 C27 H27 121.1 . . ?
C23 C28 C27 116.9(9) . . ?
C23 C28 H28 121.5 . . ?
C27 C28 H28 121.5 . . ?
N1 C29 C30 110.9(5) . . ?
N1 C29 H29A 109.5 . . ?
C30 C29 H29A 109.5 . . ?
N1 C29 H29B 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 108.0 . . ?
N4 C30 C29 112.4(5) . . ?
N4 C30 H30B 109.1 . . ?
C29 C30 H30B 109.1 . . ?
N4 C30 H30A 109.1 . . ?
C29 C30 H30A 109.1 . . ?
H30B C30 H30A 107.9 . . ?
O2 C31 N4 122.2(5) . . ?
O2 C31 N5 124.2(5) . . ?
N4 C31 N5 113.6(5) . . ?
C37 C32 C33 118.3(5) . . ?
C37 C32 N5 118.1(5) . . ?
C33 C32 N5 123.6(5) . . ?
C34 C33 C32 119.0(6) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C35 C34 C33 123.5(6) . . ?
C35 C34 H34 118.3 . . ?
C33 C34 H34 118.3 . . ?
C36 C35 C34 116.5(5) . . ?
C36 C35 C38 127.1(6) . . ?
C34 C35 C38 116.1(6) . . ?
C35 C36 C37 122.0(6) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 H36 119.0 . . ?
C32 C37 C36 120.4(6) . . ?
C32 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C39 C38 C35 124.3(11) . . ?
C39 C38 C46 125.4(10) . . ?
C35 C38 C46 110.3(6) . . ?
C38 C39 C40 120.6(10) . . ?
C38 C39 C52 116.8(10) . . ?
C40 C39 C52 122.6(8) . . ?
C41 C40 C45 115.5(8) . . ?
C41 C40 C39 126.8(7) . . ?
C45 C40 C39 116.6(7) . . ?
C42 C41 C40 133.8(11) . . ?
C42 C41 H41 113.1 . . ?
C40 C41 H41 113.1 . . ?
C43 C42 C41 110.6(11) . . ?
C43 C42 H42 124.7 . . ?
C41 C42 H42 124.7 . . ?
C42 C43 C44 132.9(11) . . ?
C42 C43 H43 113.5 . . ?
C44 C43 H43 113.5 . . ?
C43 C44 C45 111.3(8) . . ?
C43 C44 H44 124.3 . . ?
C45 C44 H44 124.3 . . ?
C40 C45 C44 115.5(9) . . ?
C40 C45 H45 122.3 . . ?
C44 C45 H45 122.3 . . ?
C51 C46 C47 120.5(7) . . ?
C51 C46 C38 124.3(6) . . ?
C47 C46 C38 115.2(6) . . ?
C46 C47 C48 111.6(9) . . ?
C46 C47 H47 124.2 . . ?
C48 C47 H47 124.2 . . ?
C49 C48 C47 121.1(12) . . ?
C49 C48 H48 119.4 . . ?
C47 C48 H48 119.4 . . ?
C50 C49 C48 122.4(14) . . ?
C50 C49 H49 118.8 . . ?
C48 C49 H49 118.8 . . ?
C49 C50 C51 115.1(12) . . ?
C49 C50 H50 122.4 . . ?
C51 C50 H50 122.4 . . ?
C50 C51 C46 127.3(10) . . ?
C50 C51 H51 116.4 . . ?
C46 C51 H51 116.4 . . ?
C57 C52 C53 118.1(7) . . ?
C57 C52 C39 114.4(7) . . ?
C53 C52 C39 127.1(7) . . ?
C52 C53 C54 123.5(10) . . ?
C52 C53 H53 118.2 . . ?
C54 C53 H53 118.2 . . ?
C55 C54 C53 120.7(11) . . ?
C55 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
C54 C55 C56 123.2(10) . . ?
C54 C55 H55 118.4 . . ?
C56 C55 H55 118.4 . . ?
C55 C56 C57 116.3(8) . . ?
C55 C56 H56 121.9 . . ?
C57 C56 H56 121.9 . . ?
C52 C57 C56 117.5(8) . . ?
C52 C57 H57 121.2 . . ?
C56 C57 H57 121.2 . . ?
N1 C58 C59 112.6(5) . . ?
N1 C58 H58A 109.1 . . ?
C59 C58 H58A 109.1 . . ?
N1 C58 H58B 109.1 . . ?
C59 C58 H58B 109.1 . . ?
H58A C58 H58B 107.8 . . ?
N6 C59 C58 110.3(5) . . ?
N6 C59 H59A 109.6 . . ?
C58 C59 H59A 109.6 . . ?
N6 C59 H59B 109.6 . . ?
C58 C59 H59B 109.6 . . ?
H59A C59 H59B 108.1 . . ?
O3 C60 N6 122.8(5) . . ?
O3 C60 N7 123.1(5) . . ?
N6 C60 N7 114.2(5) . . ?
C66 C61 C62 118.3(5) . . ?
C66 C61 N7 118.4(4) . . ?
C62 C61 N7 123.3(5) . . ?
C63 C62 C61 119.5(5) . . ?
C63 C62 H62 120.2 . . ?
C61 C62 H62 120.2 . . ?
C62 C63 C64 122.8(5) . . ?
C62 C63 H63 118.6 . . ?
C64 C63 H63 118.6 . . ?
C63 C64 C65 116.1(5) . . ?
C63 C64 C67 120.9(5) . . ?
C65 C64 C67 123.0(5) . . ?
C66 C65 C64 122.1(5) . . ?
C66 C65 H65 119.0 . . ?
C64 C65 H65 119.0 . . ?
C65 C66 C61 121.1(5) . . ?
C65 C66 H66 119.4 . . ?
C61 C66 H66 119.4 . . ?
C68 C67 C64 125.1(5) . . ?
C68 C67 C75 121.0(5) . . ?
C64 C67 C75 113.9(4) . . ?
C67 C68 C81 122.5(5) . . ?
C67 C68 C69 123.6(5) . . ?
C81 C68 C69 113.9(4) . . ?
C74 C69 C70 118.5(5) . . ?
C74 C69 C68 120.1(5) . . ?
C70 C69 C68 121.4(5) . . ?
C69 C70 C71 119.8(7) . . ?
C69 C70 H70 120.1 . . ?
C71 C70 H70 120.1 . . ?
C72 C71 C70 119.9(7) . . ?
C72 C71 H71 120.1 . . ?
C70 C71 H71 120.1 . . ?
C73 C72 C71 121.4(6) . . ?
C73 C72 H72 119.3 . . ?
C71 C72 H72 119.3 . . ?
C72 C73 C74 118.7(7) . . ?
C72 C73 H73 120.7 . . ?
C74 C73 H73 120.7 . . ?
C69 C74 C73 121.7(7) . . ?
C69 C74 H74 119.2 . . ?
C73 C74 H74 119.2 . . ?
C76 C75 C80 118.8(5) . . ?
C76 C75 C67 120.8(5) . . ?
C80 C75 C67 120.3(5) . . ?
C75 C76 C77 121.0(5) . . ?
C75 C76 H76 119.5 . . ?
C77 C76 H76 119.5 . . ?
C78 C77 C76 119.0(5) . . ?
C78 C77 H77 120.5 . . ?
C76 C77 H77 120.5 . . ?
C79 C78 C77 120.6(5) . . ?
C79 C78 H78 119.7 . . ?
C77 C78 H78 119.7 . . ?
C78 C79 C80 119.6(6) . . ?
C78 C79 H79 120.2 . . ?
C80 C79 H79 120.2 . . ?
C75 C80 C79 121.0(5) . . ?
C75 C80 H80 119.5 . . ?
C79 C80 H80 119.5 . . ?
C86 C81 C82 118.0(5) . . ?
C86 C81 C68 121.4(5) . . ?
C82 C81 C68 120.5(5) . . ?
C83 C82 C81 120.0(6) . . ?
C83 C82 H82 120.0 . . ?
C81 C82 H82 120.0 . . ?
C84 C83 C82 121.5(6) . . ?
C84 C83 H83 119.3 . . ?
C82 C83 H83 119.3 . . ?
C83 C84 C85 119.2(6) . . ?
C83 C84 H84 120.4 . . ?
C85 C84 H84 120.4 . . ?
C86 C85 C84 120.3(7) . . ?
C86 C85 H85 119.9 . . ?
C84 C85 H85 119.9 . . ?
C85 C86 C81 121.0(6) . . ?
C85 C86 H86 119.5 . . ?
C81 C86 H86 119.5 . . ?
C4 C87 C8 120.8(6) . . ?
C4 C87 H87 119.6 . . ?
C8 C87 H87 119.6 . . ?
C89 C88 N8 115.3(5) . . ?
C89 C88 H88A 108.4 . . ?
N8 C88 H88A 108.4 . . ?
C89 C88 H88B 108.4 . . ?
N8 C88 H88B 108.4 . . ?
H88A C88 H88B 107.5 . . ?
C88 C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C88 C89 H89A 109.5 . . ?
H89B C89 H89A 109.5 . . ?
H89C C89 H89A 109.5 . . ?
C91 C90 N8 115.5(5) . . ?
C91 C90 H90A 108.4 . . ?
N8 C90 H90A 108.4 . . ?
C91 C90 H90B 108.4 . . ?
N8 C90 H90B 108.4 . . ?
H90A C90 H90B 107.5 . . ?
C90 C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C91 H91A 109.5 . . ?
H91B C91 H91A 109.5 . . ?
H91C C91 H91A 109.5 . . ?
N8 C92 C93 113.8(5) . . ?
N8 C92 H92B 108.8 . . ?
C93 C92 H92B 108.8 . . ?
N8 C92 H92A 108.8 . . ?
C93 C92 H92A 108.8 . . ?
H92B C92 H92A 107.7 . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
N8 C94 C95 114.7(5) . . ?
N8 C94 H94A 108.6 . . ?
C95 C94 H94A 108.6 . . ?
N8 C94 H94B 108.6 . . ?
C95 C94 H94B 108.6 . . ?
H94A C94 H94B 107.6 . . ?
C94 C95 H95B 109.5 . . ?
C94 C95 H95A 109.5 . . ?
H95B C95 H95A 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
C97 C96 N9 117.3(6) . . ?
C97 C96 H96A 108.0 . . ?
N9 C96 H96A 108.0 . . ?
C97 C96 H96B 108.0 . . ?
N9 C96 H96B 108.0 . . ?
H96A C96 H96B 107.2 . . ?
C99 C98 N9 116.8(5) . . ?
C99 C98 H98B 108.1 . . ?
N9 C98 H98B 108.1 . . ?
C99 C98 H98A 108.1 . . ?
N9 C98 H98A 108.1 . . ?
H98B C98 H98A 107.3 . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
C98 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99C C99 H99B 109.5 . . ?
C101 C100 N9 115.4(5) . . ?
C101 C100 H10Q 108.4 . . ?
N9 C100 H10Q 108.4 . . ?
C101 C100 H10R 108.4 . . ?
N9 C100 H10R 108.4 . . ?
H10Q C100 H10R 107.5 . . ?
C100 C101 H10S 109.5 . . ?
C100 C101 H10T 109.5 . . ?
H10S C101 H10T 109.5 . . ?
C100 C101 H10U 109.5 . . ?
H10S C101 H10U 109.5 . . ?
H10T C101 H10U 109.5 . . ?
C103 C102 N9 116.0(5) . . ?
C103 C102 H10W 108.3 . . ?
N9 C102 H10W 108.3 . . ?
C103 C102 H10V 108.3 . . ?
N9 C102 H10V 108.3 . . ?
H10W C102 H10V 107.4 . . ?
C102 C103 H10Y 109.5 . . ?
C102 C103 H10X 109.5 . . ?
H10Y C103 H10X 109.5 . . ?
C102 C103 H10Z 109.5 . . ?
H10Y C103 H10Z 109.5 . . ?
H10X C103 H10Z 109.5 . . ?
C105 C104 H10I 109.5 . . ?
C105 C104 H10H 109.5 . . ?
H10I C104 H10H 109.5 . . ?
C105 C104 H10G 109.5 . . ?
H10I C104 H10G 109.5 . . ?
H10H C104 H10G 109.5 . . ?
O8 C105 C104 107.1(7) . . ?
O8 C105 H10K 110.3 . . ?
C104 C105 H10K 110.3 . . ?
O8 C105 H10J 110.3 . . ?
C104 C105 H10J 110.3 . . ?
H10K C105 H10J 108.5 . . ?
O8 C106 C107 110.7(8) . . ?
O8 C106 H10L 109.5 . . ?
C107 C106 H10L 109.5 . . ?
O8 C106 H10M 109.5 . . ?
C107 C106 H10M 109.5 . . ?
H10L C106 H10M 108.1 . . ?
C106 C107 H10N 109.5 . . ?
C106 C107 H10O 109.5 . . ?
H10N C107 H10O 109.5 . . ?
C106 C107 H10P 109.5 . . ?
H10N C107 H10P 109.5 . . ?
H10O C107 H10P 109.5 . . ?
N10 C110 O9 117.3(4) . 2_656 ?
N10 C110 O9 117.7(4) . . ?
O9 C110 O9 97.7(2) 2_656 . ?
N10 C110 O9' 101.4(4) . . ?
O9 C110 O9' 104.1(3) 2_656 . ?
O9 C110 O9' 118.7(3) . . ?
C58 N1 C29 114.6(5) . . ?
C58 N1 C1 113.6(5) . . ?
C29 N1 C1 113.3(5) . . ?
C3 N2 C2 122.0(5) . . ?
C3 N2 H2 119.0 . . ?
C2 N2 H2 119.0 . . ?
C3 N3 C4 129.4(5) . . ?
C3 N3 H3 115.3 . . ?
C4 N3 H3 115.3 . . ?
C31 N4 C30 119.6(5) . . ?
C31 N4 H4 120.2 . . ?
C30 N4 H4 120.2 . . ?
C31 N5 C32 126.4(5) . . ?
C31 N5 H5A 116.8 . . ?
C32 N5 H5A 116.8 . . ?
C60 N6 C59 122.7(5) . . ?
C60 N6 H6A 118.7 . . ?
C59 N6 H6A 118.7 . . ?
C60 N7 C61 128.1(4) . . ?
C60 N7 H7 116.0 . . ?
C61 N7 H7 116.0 . . ?
C94 N8 C92 111.5(5) . . ?
C94 N8 C90 105.9(4) . . ?
C92 N8 C90 112.1(4) . . ?
C94 N8 C88 111.2(4) . . ?
C92 N8 C88 105.3(4) . . ?
C90 N8 C88 111.0(5) . . ?
C100 N9 C102 111.1(5) . . ?
C100 N9 C98 107.6(4) . . ?
C102 N9 C98 108.7(4) . . ?
C100 N9 C96 112.1(5) . . ?
C102 N9 C96 107.5(4) . . ?
C98 N9 C96 109.9(4) . . ?
C108 N10 C110 110.2(7) . . ?
C108 N10 C109 111.6(8) . . ?
C110 N10 C109 95.3(5) . . ?
P1 O7 H7A 109.5 . . ?
C106 O8 C105 112.9(7) . . ?
C110 O9 C110 82.3(2) 2_656 . ?
O4 P1 O6 112.1(2) . . ?
O4 P1 O5 111.9(2) . . ?
O6 P1 O5 112.4(2) . . ?
O4 P1 O7 105.1(2) . . ?
O6 P1 O7 107.7(2) . . ?
O5 P1 O7 107.1(2) . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 N2 69.9(7) . . . . ?
C87 C4 C5 C6 1.5(9) . . . . ?
N3 C4 C5 C6 179.4(6) . . . . ?
C4 C5 C6 C7 -1.6(10) . . . . ?
C5 C6 C7 C8 2.0(10) . . . . ?
C5 C6 C7 C9 179.2(6) . . . . ?
C6 C7 C8 C87 -2.5(10) . . . . ?
C9 C7 C8 C87 -179.9(6) . . . . ?
C6 C7 C9 C10 46.7(10) . . . . ?
C8 C7 C9 C10 -136.2(7) . . . . ?
C6 C7 C9 C23 -133.8(7) . . . . ?
C8 C7 C9 C23 43.2(8) . . . . ?
C23 C9 C10 C11 -174.9(6) . . . . ?
C7 C9 C10 C11 4.5(9) . . . . ?
C23 C9 C10 C17 1.0(11) . . . . ?
C7 C9 C10 C17 -179.6(6) . . . . ?
C9 C10 C11 C12 57.5(10) . . . . ?
C17 C10 C11 C12 -118.4(8) . . . . ?
C9 C10 C11 C16 -135.9(7) . . . . ?
C17 C10 C11 C16 48.2(9) . . . . ?
C16 C11 C12 C13 5.3(10) . . . . ?
C10 C11 C12 C13 171.9(7) . . . . ?
C11 C12 C13 C14 1.5(12) . . . . ?
C12 C13 C14 C15 -8.3(13) . . . . ?
C13 C14 C15 C16 7.7(14) . . . . ?
C12 C11 C16 C15 -5.5(10) . . . . ?
C10 C11 C16 C15 -173.7(7) . . . . ?
C14 C15 C16 C11 -0.5(12) . . . . ?
C9 C10 C17 C22 55.9(11) . . . . ?
C11 C10 C17 C22 -128.2(8) . . . . ?
C9 C10 C17 C18 -126.9(9) . . . . ?
C11 C10 C17 C18 49.0(11) . . . . ?
C22 C17 C18 C19 -2.3(15) . . . . ?
C10 C17 C18 C19 -179.7(10) . . . . ?
C17 C18 C19 C20 1(2) . . . . ?
C18 C19 C20 C21 2(2) . . . . ?
C19 C20 C21 C22 -3.6(16) . . . . ?
C18 C17 C22 C21 0.8(12) . . . . ?
C10 C17 C22 C21 178.1(7) . . . . ?
C20 C21 C22 C17 2.1(12) . . . . ?
C10 C9 C23 C28 -134.2(8) . . . . ?
C7 C9 C23 C28 46.4(8) . . . . ?
C10 C9 C23 C24 44.0(9) . . . . ?
C7 C9 C23 C24 -135.4(6) . . . . ?
C28 C23 C24 C25 0.5(11) . . . . ?
C9 C23 C24 C25 -177.8(7) . . . . ?
C23 C24 C25 C26 -3.0(12) . . . . ?
C24 C25 C26 C27 3.7(14) . . . . ?
C25 C26 C27 C28 -1.9(16) . . . . ?
C24 C23 C28 C27 1.5(10) . . . . ?
C9 C23 C28 C27 179.7(6) . . . . ?
C26 C27 C28 C23 -0.8(13) . . . . ?
N1 C29 C30 N4 65.3(6) . . . . ?
C37 C32 C33 C34 -1.1(9) . . . . ?
N5 C32 C33 C34 178.7(5) . . . . ?
C32 C33 C34 C35 -1.4(10) . . . . ?
C33 C34 C35 C36 4.6(10) . . . . ?
C33 C34 C35 C38 -169.4(6) . . . . ?
C34 C35 C36 C37 -5.4(9) . . . . ?
C38 C35 C36 C37 167.8(7) . . . . ?
C33 C32 C37 C36 0.3(8) . . . . ?
N5 C32 C37 C36 -179.5(5) . . . . ?
C35 C36 C37 C32 3.1(9) . . . . ?
C36 C35 C38 C39 57.2(11) . . . . ?
C34 C35 C38 C39 -129.6(9) . . . . ?
C36 C35 C38 C46 -121.1(8) . . . . ?
C34 C35 C38 C46 52.1(7) . . . . ?
C35 C38 C39 C40 2.7(12) . . . . ?
C46 C38 C39 C40 -179.4(6) . . . . ?
C35 C38 C39 C52 -177.3(6) . . . . ?
C46 C38 C39 C52 0.6(12) . . . . ?
C38 C39 C40 C41 54.2(12) . . . . ?
C52 C39 C40 C41 -125.8(8) . . . . ?
C38 C39 C40 C45 -138.3(9) . . . . ?
C52 C39 C40 C45 41.7(11) . . . . ?
C45 C40 C41 C42 -4.0(14) . . . . ?
C39 C40 C41 C42 163.6(10) . . . . ?
C40 C41 C42 C43 5.3(15) . . . . ?
C41 C42 C43 C44 -6.7(15) . . . . ?
C42 C43 C44 C45 6.2(14) . . . . ?
C41 C40 C45 C44 2.7(10) . . . . ?
C39 C40 C45 C44 -166.2(7) . . . . ?
C43 C44 C45 C40 -3.6(10) . . . . ?
C39 C38 C46 C51 59.5(12) . . . . ?
C35 C38 C46 C51 -122.3(8) . . . . ?
C39 C38 C46 C47 -123.3(10) . . . . ?
C35 C38 C46 C47 54.9(9) . . . . ?
C51 C46 C47 C48 -11.2(15) . . . . ?
C38 C46 C47 C48 171.5(10) . . . . ?
C46 C47 C48 C49 5(2) . . . . ?
C47 C48 C49 C50 -4(3) . . . . ?
C48 C49 C50 C51 8(3) . . . . ?
C49 C50 C51 C46 -15(2) . . . . ?
C47 C46 C51 C50 17.8(17) . . . . ?
C38 C46 C51 C50 -165.2(11) . . . . ?
C38 C39 C52 C57 -133.7(9) . . . . ?
C40 C39 C52 C57 46.3(11) . . . . ?
C38 C39 C52 C53 54.4(13) . . . . ?
C40 C39 C52 C53 -125.6(11) . . . . ?
C57 C52 C53 C54 6.4(16) . . . . ?
C39 C52 C53 C54 178.0(10) . . . . ?
C52 C53 C54 C55 0.8(17) . . . . ?
C53 C54 C55 C56 -7.2(17) . . . . ?
C54 C55 C56 C57 5.9(14) . . . . ?
C53 C52 C57 C56 -6.9(13) . . . . ?
C39 C52 C57 C56 -179.6(7) . . . . ?
C55 C56 C57 C52 1.4(11) . . . . ?
N1 C58 C59 N6 62.5(6) . . . . ?
C66 C61 C62 C63 1.9(7) . . . . ?
N7 C61 C62 C63 -178.5(4) . . . . ?
C61 C62 C63 C64 0.0(8) . . . . ?
C62 C63 C64 C65 -1.6(7) . . . . ?
C62 C63 C64 C67 177.4(5) . . . . ?
C63 C64 C65 C66 1.4(7) . . . . ?
C67 C64 C65 C66 -177.6(4) . . . . ?
C64 C65 C66 C61 0.4(7) . . . . ?
C62 C61 C66 C65 -2.1(7) . . . . ?
N7 C61 C66 C65 178.3(4) . . . . ?
C63 C64 C67 C68 -139.3(6) . . . . ?
C65 C64 C67 C68 39.7(8) . . . . ?
C63 C64 C67 C75 40.0(7) . . . . ?
C65 C64 C67 C75 -141.0(5) . . . . ?
C64 C67 C68 C81 -168.3(5) . . . . ?
C75 C67 C68 C81 12.4(8) . . . . ?
C64 C67 C68 C69 14.1(8) . . . . ?
C75 C67 C68 C69 -165.2(5) . . . . ?
C67 C68 C69 C74 -142.8(6) . . . . ?
C81 C68 C69 C74 39.3(7) . . . . ?
C67 C68 C69 C70 40.0(8) . . . . ?
C81 C68 C69 C70 -137.8(6) . . . . ?
C74 C69 C70 C71 0.1(9) . . . . ?
C68 C69 C70 C71 177.3(5) . . . . ?
C69 C70 C71 C72 -0.3(10) . . . . ?
C70 C71 C72 C73 1.0(11) . . . . ?
C71 C72 C73 C74 -1.3(10) . . . . ?
C70 C69 C74 C73 -0.5(9) . . . . ?
C68 C69 C74 C73 -177.7(5) . . . . ?
C72 C73 C74 C69 1.1(9) . . . . ?
C68 C67 C75 C76 -135.4(6) . . . . ?
C64 C67 C75 C76 45.2(7) . . . . ?
C68 C67 C75 C80 48.2(7) . . . . ?
C64 C67 C75 C80 -131.1(5) . . . . ?
C80 C75 C76 C77 0.8(8) . . . . ?
C67 C75 C76 C77 -175.6(5) . . . . ?
C75 C76 C77 C78 -0.5(8) . . . . ?
C76 C77 C78 C79 -0.3(9) . . . . ?
C77 C78 C79 C80 0.8(9) . . . . ?
C76 C75 C80 C79 -0.3(8) . . . . ?
C67 C75 C80 C79 176.1(5) . . . . ?
C78 C79 C80 C75 -0.5(9) . . . . ?
C67 C68 C81 C86 -126.5(6) . . . . ?
C69 C68 C81 C86 51.4(7) . . . . ?
C67 C68 C81 C82 54.8(8) . . . . ?
C69 C68 C81 C82 -127.4(5) . . . . ?
C86 C81 C82 C83 0.2(9) . . . . ?
C68 C81 C82 C83 179.0(6) . . . . ?
C81 C82 C83 C84 -0.2(10) . . . . ?
C82 C83 C84 C85 0.1(11) . . . . ?
C83 C84 C85 C86 -0.1(10) . . . . ?
C84 C85 C86 C81 0.2(10) . . . . ?
C82 C81 C86 C85 -0.2(9) . . . . ?
C68 C81 C86 C85 -179.0(5) . . . . ?
C5 C4 C87 C8 -2.0(9) . . . . ?
N3 C4 C87 C8 179.9(5) . . . . ?
C7 C8 C87 C4 2.7(10) . . . . ?
C59 C58 N1 C29 77.1(6) . . . . ?
C59 C58 N1 C1 -150.5(5) . . . . ?
C30 C29 N1 C58 -144.2(5) . . . . ?
C30 C29 N1 C1 83.1(6) . . . . ?
C2 C1 N1 C58 89.2(6) . . . . ?
C2 C1 N1 C29 -137.7(5) . . . . ?
O1 C3 N2 C2 3.9(8) . . . . ?
N3 C3 N2 C2 -177.1(5) . . . . ?
C1 C2 N2 C3 86.4(7) . . . . ?
O1 C3 N3 C4 -4.8(9) . . . . ?
N2 C3 N3 C4 176.2(5) . . . . ?
C87 C4 N3 C3 -176.8(5) . . . . ?
C5 C4 N3 C3 5.2(9) . . . . ?
O2 C31 N4 C30 6.4(9) . . . . ?
N5 C31 N4 C30 -175.1(5) . . . . ?
C29 C30 N4 C31 78.7(7) . . . . ?
O2 C31 N5 C32 4.4(9) . . . . ?
N4 C31 N5 C32 -174.0(5) . . . . ?
C37 C32 N5 C31 161.6(5) . . . . ?
C33 C32 N5 C31 -18.2(9) . . . . ?
O3 C60 N6 C59 12.4(8) . . . . ?
N7 C60 N6 C59 -167.1(5) . . . . ?
C58 C59 N6 C60 105.7(6) . . . . ?
O3 C60 N7 C61 7.0(8) . . . . ?
N6 C60 N7 C61 -173.6(4) . . . . ?
C66 C61 N7 C60 170.6(4) . . . . ?
C62 C61 N7 C60 -9.0(7) . . . . ?
C95 C94 N8 C92 55.9(7) . . . . ?
C95 C94 N8 C90 178.0(6) . . . . ?
C95 C94 N8 C88 -61.3(7) . . . . ?
C93 C92 N8 C94 58.3(7) . . . . ?
C93 C92 N8 C90 -60.1(7) . . . . ?
C93 C92 N8 C88 179.1(6) . . . . ?
C91 C90 N8 C94 -178.3(6) . . . . ?
C91 C90 N8 C92 -56.5(7) . . . . ?
C91 C90 N8 C88 60.9(7) . . . . ?
C89 C88 N8 C94 -55.1(7) . . . . ?
C89 C88 N8 C92 -176.0(5) . . . . ?
C89 C88 N8 C90 62.5(6) . . . . ?
C101 C100 N9 C102 52.7(8) . . . . ?
C101 C100 N9 C98 171.5(6) . . . . ?
C101 C100 N9 C96 -67.6(8) . . . . ?
C103 C102 N9 C100 53.8(6) . . . . ?
C103 C102 N9 C98 -64.3(6) . . . . ?
C103 C102 N9 C96 176.8(5) . . . . ?
C99 C98 N9 C100 61.7(7) . . . . ?
C99 C98 N9 C102 -177.9(5) . . . . ?
C99 C98 N9 C96 -60.6(7) . . . . ?
C97 C96 N9 C100 -178.8(6) . . . . ?
C97 C96 N9 C102 58.8(7) . . . . ?
C97 C96 N9 C98 -59.3(7) . . . . ?
O9 C110 N10 C108 -132.1(7) 2_656 . . . ?
O9 C110 N10 C108 111.6(7) . . . . ?
O9' C110 N10 C108 -19.6(8) . . . . ?
O9 C110 N10 C109 112.5(5) 2_656 . . . ?
O9 C110 N10 C109 -3.8(6) . . . . ?
O9' C110 N10 C109 -135.0(5) . . . . ?
C107 C106 O8 C105 -178.4(7) . . . . ?
C104 C105 O8 C106 -175.5(7) . . . . ?
N10 C110 O9 C110 126.5(4) . . . 2_656 ?
O9 C110 O9 C110 0.001(1) 2_656 . . 2_656 ?
O9' C110 O9 C110 -110.7(4) . . . 2_656 ?

_diffrn_measured_fraction_theta_max 0.956
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.956
_refine_diff_density_max         1.536
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.077

######END
