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


data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Dr D S Wright'
_publ_contact_author_address     
;
Department of Chemistry
University of Cambridge
Lensfield Road
Cambridge
Cambridgeshire
CB2 1EW
UNITED KINGDOM
;

_publ_contact_author_email       DSW1000@CAM.AC.UK

_publ_section_title              
;
Synthesis and Structure of the Calixarene-like
> Phosph(III)azane Macrocycle [{P(mu-NtBu)}2{1,5-(NH)2C10H6}]3
;
loop_
_publ_author_name
'D. S. Wright'
'Fay Dodds'
'Felipe Garcia'
'Richard A. Kowenicki'
'M. McPartlin'
;
A.Steiner
;

data_compound1
_database_code_depnum_ccdc_archive 'CCDC 268852'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H78 N12 P6, 3(C7 H8)'
_chemical_formula_sum            'C75 H102 N12 P6'
_chemical_formula_weight         1357.51

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

_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                   16.803(3)
_cell_length_b                   16.913(3)
_cell_length_c                   17.229(3)
_cell_angle_alpha                61.92(3)
_cell_angle_beta                 77.82(3)
_cell_angle_gamma                64.56(3)
_cell_volume                     3900.9(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    48534
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      27.48

_exptl_crystal_description       plates
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1452
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice \w and \f scans'
_diffrn_reflns_number            27209
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.63
_diffrn_reflns_theta_max         23.00
_reflns_number_total             10417
_reflns_number_gt                8221
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0822P)^2^+8.2767P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10417
_refine_ls_number_parameters     817
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0684
_refine_ls_wR_factor_ref         0.1872
_refine_ls_wR_factor_gt          0.1758
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.766
_refine_ls_shift/su_max          0.020
_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
P1 P 0.41625(12) 0.63344(12) -0.06868(12) 0.0328(5) Uani 1 1 d . . .
N1 N 0.3346(4) 0.7243(4) -0.1427(4) 0.0357(14) Uani 1 1 d . . .
C1 C 0.2758(6) 0.7110(6) -0.1852(6) 0.054(2) Uani 1 1 d . . .
C11 C 0.2135(8) 0.6679(10) -0.1172(8) 0.108(5) Uani 1 1 d . . .
H11A H 0.1803 0.7093 -0.0869 0.162 Uiso 1 1 calc R . .
H11B H 0.2479 0.6027 -0.0743 0.162 Uiso 1 1 calc R . .
H11C H 0.1725 0.6640 -0.1468 0.162 Uiso 1 1 calc R . .
C12 C 0.3329(8) 0.6444(8) -0.2282(8) 0.090(4) Uani 1 1 d . . .
H12A H 0.3646 0.5798 -0.1828 0.135 Uiso 1 1 calc R . .
H12B H 0.3753 0.6707 -0.2684 0.135 Uiso 1 1 calc R . .
H12C H 0.2956 0.6396 -0.2612 0.135 Uiso 1 1 calc R . .
C13 C 0.2239(7) 0.8104(7) -0.2558(7) 0.072(3) Uani 1 1 d . . .
H13A H 0.2649 0.8370 -0.2985 0.109 Uiso 1 1 calc R . .
H13B H 0.1881 0.8541 -0.2284 0.109 Uiso 1 1 calc R . .
H13C H 0.1854 0.8038 -0.2860 0.109 Uiso 1 1 calc R . .
P2 P 0.30198(13) 0.80663(13) -0.09839(12) 0.0404(5) Uani 1 1 d . . .
N2 N 0.4009(4) 0.7273(4) -0.0456(4) 0.0361(14) Uani 1 1 d . . .
C2 C 0.4295(5) 0.7181(5) 0.0353(5) 0.0423(18) Uani 1 1 d . . .
C21 C 0.5266(6) 0.6518(6) 0.0486(6) 0.060(2) Uani 1 1 d . . .
H21A H 0.5605 0.6792 -0.0034 0.090 Uiso 1 1 calc R . .
H21B H 0.5342 0.5875 0.0572 0.090 Uiso 1 1 calc R . .
H21C H 0.5478 0.6463 0.1005 0.090 Uiso 1 1 calc R . .
C22 C 0.3740(7) 0.6761(7) 0.1147(5) 0.066(3) Uani 1 1 d . . .
H22A H 0.3117 0.7192 0.1043 0.099 Uiso 1 1 calc R . .
H22B H 0.3933 0.6703 0.1676 0.099 Uiso 1 1 calc R . .
H22C H 0.3817 0.6118 0.1228 0.099 Uiso 1 1 calc R . .
C23 C 0.4170(7) 0.8190(6) 0.0206(6) 0.061(2) Uani 1 1 d . . .
H23A H 0.3544 0.8614 0.0110 0.092 Uiso 1 1 calc R . .
H23B H 0.4513 0.8458 -0.0312 0.092 Uiso 1 1 calc R . .
H23C H 0.4371 0.8145 0.0724 0.092 Uiso 1 1 calc R . .
N7 N 0.5116(4) 0.6121(5) -0.1268(4) 0.0352(15) Uani 1 1 d . . .
H7N H 0.543(6) 0.564(6) -0.101(6) 0.05(3) Uiso 1 1 d . . .
C70 C 0.5497(4) 0.6754(4) -0.1941(4) 0.0283(15) Uani 1 1 d . . .
C71 C 0.4999(5) 0.7543(5) -0.2639(4) 0.0319(16) Uani 1 1 d . . .
H71 H 0.4388 0.7689 -0.2651 0.038 Uiso 1 1 calc R . .
C72 C 0.5385(5) 0.8138(5) -0.3334(4) 0.0337(16) Uani 1 1 d . . .
H72 H 0.5031 0.8682 -0.3812 0.040 Uiso 1 1 calc R . .
C73 C 0.6256(5) 0.7949(5) -0.3335(4) 0.0347(17) Uani 1 1 d . . .
H73 H 0.6507 0.8351 -0.3820 0.042 Uiso 1 1 calc R . .
C74 C 0.6791(4) 0.7161(5) -0.2622(4) 0.0313(16) Uani 1 1 d . . .
C75 C 0.7704(5) 0.6972(5) -0.2598(5) 0.0382(17) Uani 1 1 d . . .
C76 C 0.8219(5) 0.6162(6) -0.1915(5) 0.052(2) Uani 1 1 d . . .
H76 H 0.8826 0.6029 -0.1898 0.063 Uiso 1 1 calc R . .
C77 C 0.7843(5) 0.5534(6) -0.1245(6) 0.055(2) Uani 1 1 d . . .
H77 H 0.8211 0.4963 -0.0794 0.066 Uiso 1 1 calc R . .
C78 C 0.6972(5) 0.5717(5) -0.1222(5) 0.0426(18) Uani 1 1 d . . .
H78 H 0.6733 0.5298 -0.0741 0.051 Uiso 1 1 calc R . .
C79 C 0.6417(5) 0.6533(5) -0.1914(4) 0.0312(16) Uani 1 1 d . . .
N8 N 0.8051(5) 0.7626(5) -0.3262(5) 0.0479(19) Uani 1 1 d . . .
H8N H 0.773(5) 0.811(6) -0.347(5) 0.03(2) Uiso 1 1 d . . .
P3 P 0.26605(12) 1.43591(12) -0.43630(12) 0.0315(5) Uani 1 1 d . . .
N3 N 0.3355(3) 1.4269(4) -0.5233(3) 0.0287(13) Uani 1 1 d . . .
C3 C 0.3106(5) 1.4804(5) -0.6174(4) 0.0353(17) Uani 1 1 d . . .
C31 C 0.2358(6) 1.4574(7) -0.6271(6) 0.058(2) Uani 1 1 d . . .
H31A H 0.1848 1.4796 -0.5919 0.087 Uiso 1 1 calc R . .
H31B H 0.2553 1.3872 -0.6065 0.087 Uiso 1 1 calc R . .
H31C H 0.2191 1.4906 -0.6891 0.087 Uiso 1 1 calc R . .
C32 C 0.3908(6) 1.4435(6) -0.6701(5) 0.048(2) Uani 1 1 d . . .
H32A H 0.4092 1.3734 -0.6488 0.072 Uiso 1 1 calc R . .
H32B H 0.4392 1.4571 -0.6627 0.072 Uiso 1 1 calc R . .
H32C H 0.3758 1.4763 -0.7324 0.072 Uiso 1 1 calc R . .
C33 C 0.2812(6) 1.5898(5) -0.6493(5) 0.048(2) Uani 1 1 d . . .
H33A H 0.3294 1.6036 -0.6418 0.072 Uiso 1 1 calc R . .
H33B H 0.2298 1.6126 -0.6148 0.072 Uiso 1 1 calc R . .
H33C H 0.2657 1.6234 -0.7116 0.072 Uiso 1 1 calc R . .
P4 P 0.42901(12) 1.41379(12) -0.48350(12) 0.0296(5) Uani 1 1 d . . .
N4 N 0.3643(4) 1.3986(4) -0.3905(4) 0.0355(14) Uani 1 1 d . A .
C4 C 0.3839(5) 1.3813(5) -0.3034(5) 0.0422(18) Uani 1 1 d . . .
C41 C 0.4159(9) 1.2740(9) -0.2451(8) 0.068(3) Uiso 0.793(9) 1 d P A 1
H41A H 0.3728 1.2491 -0.2447 0.102 Uiso 0.793(9) 1 calc PR A 1
H41B H 0.4233 1.2621 -0.1851 0.102 Uiso 0.793(9) 1 calc PR A 1
H41C H 0.4726 1.2409 -0.2676 0.102 Uiso 0.793(9) 1 calc PR A 1
C42 C 0.4505(8) 1.4228(9) -0.3119(8) 0.066(3) Uiso 0.793(9) 1 d P A 1
H42A H 0.5064 1.3884 -0.3345 0.099 Uiso 0.793(9) 1 calc PR A 1
H42B H 0.4600 1.4151 -0.2541 0.099 Uiso 0.793(9) 1 calc PR A 1
H42C H 0.4286 1.4918 -0.3527 0.099 Uiso 0.793(9) 1 calc PR A 1
C43 C 0.2986(8) 1.4340(9) -0.2632(8) 0.070(3) Uiso 0.793(9) 1 d P A 1
H43A H 0.2771 1.5038 -0.3014 0.105 Uiso 0.793(9) 1 calc PR A 1
H43B H 0.3111 1.4223 -0.2048 0.105 Uiso 0.793(9) 1 calc PR A 1
H43C H 0.2537 1.4093 -0.2579 0.105 Uiso 0.793(9) 1 calc PR A 1
C41' C 0.491(3) 1.323(3) -0.291(3) 0.068(3) Uiso 0.207(9) 1 d P A 2
H41D H 0.5103 1.2645 -0.2999 0.102 Uiso 0.207(9) 1 calc PR A 2
H41E H 0.5068 1.3047 -0.2312 0.102 Uiso 0.207(9) 1 calc PR A 2
H41F H 0.5212 1.3652 -0.3338 0.102 Uiso 0.207(9) 1 calc PR A 2
C43' C 0.346(3) 1.316(4) -0.230(3) 0.070(3) Uiso 0.207(9) 1 d P A 2
H43D H 0.2816 1.3479 -0.2305 0.105 Uiso 0.207(9) 1 calc PR A 2
H43E H 0.3686 1.2988 -0.1743 0.105 Uiso 0.207(9) 1 calc PR A 2
H43F H 0.3626 1.2564 -0.2376 0.105 Uiso 0.207(9) 1 calc PR A 2
C42' C 0.364(3) 1.473(3) -0.305(3) 0.066(3) Uiso 0.207(9) 1 d P A 2
H42D H 0.3958 1.5082 -0.3536 0.099 Uiso 0.207(9) 1 calc PR A 2
H42E H 0.3820 1.4629 -0.2491 0.099 Uiso 0.207(9) 1 calc PR A 2
H42F H 0.3004 1.5112 -0.3122 0.099 Uiso 0.207(9) 1 calc PR A 2
N9 N 0.8687(4) 1.0115(5) -0.5087(4) 0.0369(16) Uani 1 1 d . . .
H9N H 0.889(4) 1.046(5) -0.528(4) 0.011(18) Uiso 1 1 d . . .
C80 C 0.7766(4) 1.0493(5) -0.4991(4) 0.0296(15) Uani 1 1 d . . .
C81 C 0.7292(5) 0.9980(5) -0.4943(5) 0.0356(17) Uani 1 1 d . . .
H81 H 0.7588 0.9379 -0.4983 0.043 Uiso 1 1 calc R . .
C82 C 0.6377(5) 1.0339(5) -0.4835(5) 0.0392(18) Uani 1 1 d . . .
H82 H 0.6060 0.9973 -0.4797 0.047 Uiso 1 1 calc R . .
C83 C 0.5928(5) 1.1204(5) -0.4783(5) 0.0365(17) Uani 1 1 d . . .
H83 H 0.5306 1.1427 -0.4699 0.044 Uiso 1 1 calc R . .
C84 C 0.6386(4) 1.1770(5) -0.4854(4) 0.0297(15) Uani 1 1 d . . .
C85 C 0.5925(4) 1.2681(5) -0.4800(4) 0.0329(16) Uani 1 1 d . . .
C86 C 0.6384(5) 1.3221(5) -0.4896(5) 0.0395(18) Uani 1 1 d . . .
H86 H 0.6082 1.3828 -0.4868 0.047 Uiso 1 1 calc R . .
C87 C 0.7297(5) 1.2886(5) -0.5036(5) 0.0447(19) Uani 1 1 d . . .
H87 H 0.7602 1.3281 -0.5118 0.054 Uiso 1 1 calc R . .
C88 C 0.7764(5) 1.2004(5) -0.5058(5) 0.0384(17) Uani 1 1 d . . .
H88 H 0.8385 1.1786 -0.5137 0.046 Uiso 1 1 calc R . .
C89 C 0.7318(4) 1.1420(5) -0.4962(4) 0.0300(15) Uani 1 1 d . . .
N10 N 0.5008(4) 1.2997(4) -0.4649(4) 0.0384(15) Uani 1 1 d . . .
H10N H 0.483(5) 1.256(6) -0.444(5) 0.04(2) Uiso 1 1 d . . .
P5 P 0.94747(12) 0.89980(13) -0.45712(13) 0.0342(5) Uani 1 1 d . . .
N5 N 0.9168(4) 0.8157(4) -0.4594(4) 0.0355(14) Uani 1 1 d . . .
C5 C 0.9466(5) 0.7750(6) -0.5255(6) 0.046(2) Uani 1 1 d . . .
C51 C 1.0458(6) 0.7228(7) -0.5254(8) 0.070(3) Uani 1 1 d . . .
H51A H 1.0651 0.6727 -0.4659 0.104 Uiso 1 1 calc R . .
H51B H 1.0738 0.7693 -0.5443 0.104 Uiso 1 1 calc R . .
H51C H 1.0627 0.6925 -0.5660 0.104 Uiso 1 1 calc R . .
C52 C 0.9153(7) 0.8583(7) -0.6149(6) 0.066(3) Uani 1 1 d . . .
H52A H 0.9444 0.9032 -0.6307 0.100 Uiso 1 1 calc R . .
H52B H 0.8513 0.8927 -0.6129 0.100 Uiso 1 1 calc R . .
H52C H 0.9298 0.8330 -0.6591 0.100 Uiso 1 1 calc R . .
C53 C 0.9016(7) 0.7047(7) -0.5024(7) 0.070(3) Uani 1 1 d . . .
H53A H 0.8375 0.7391 -0.5016 0.105 Uiso 1 1 calc R . .
H53B H 0.9208 0.6511 -0.4442 0.105 Uiso 1 1 calc R . .
H53C H 0.9176 0.6791 -0.5464 0.105 Uiso 1 1 calc R . .
P6 P 0.91239(13) 0.74890(14) -0.34694(14) 0.0422(5) Uani 1 1 d . . .
N6 N 0.9162(4) 0.8498(4) -0.3498(4) 0.0407(15) Uani 1 1 d . B .
C6 C 0.9175(6) 0.8696(6) -0.2758(5) 0.051(2) Uani 1 1 d . . .
C61 C 0.9520(15) 0.7815(14) -0.1939(14) 0.090(5) Uiso 0.600(12) 1 d P B 1
H61A H 0.9599 0.7992 -0.1504 0.135 Uiso 0.600(12) 1 calc PR B 1
H61B H 1.0088 0.7375 -0.2061 0.135 Uiso 0.600(12) 1 calc PR B 1
H61C H 0.9102 0.7491 -0.1709 0.135 Uiso 0.600(12) 1 calc PR B 1
C62 C 0.8154(11) 0.9255(13) -0.2582(12) 0.071(4) Uiso 0.600(12) 1 d P B 1
H62A H 0.7832 0.8836 -0.2432 0.106 Uiso 0.600(12) 1 calc PR B 1
H62B H 0.7904 0.9851 -0.3114 0.106 Uiso 0.600(12) 1 calc PR B 1
H62C H 0.8104 0.9420 -0.2095 0.106 Uiso 0.600(12) 1 calc PR B 1
C61' C 1.012(2) 0.780(2) -0.229(2) 0.090(5) Uiso 0.400(12) 1 d P B 2
H61D H 1.0192 0.7789 -0.1735 0.135 Uiso 0.400(12) 1 calc PR B 2
H61E H 1.0616 0.7906 -0.2687 0.135 Uiso 0.400(12) 1 calc PR B 2
H61F H 1.0114 0.7178 -0.2176 0.135 Uiso 0.400(12) 1 calc PR B 2
C62' C 0.8478(18) 0.854(2) -0.2126(17) 0.071(4) Uiso 0.400(12) 1 d P B 2
H62D H 0.7906 0.8963 -0.2415 0.106 Uiso 0.400(12) 1 calc PR B 2
H62E H 0.8509 0.8679 -0.1646 0.106 Uiso 0.400(12) 1 calc PR B 2
H62F H 0.8546 0.7858 -0.1887 0.106 Uiso 0.400(12) 1 calc PR B 2
C63 C 0.9512(9) 0.9461(9) -0.3023(7) 0.096(4) Uani 1 1 d . B .
H63A H 0.9134 1.0063 -0.3479 0.143 Uiso 1 1 calc R . .
H63B H 1.0114 0.9261 -0.3255 0.143 Uiso 1 1 calc R . .
H63C H 0.9513 0.9569 -0.2512 0.143 Uiso 1 1 calc R . .
N11 N 0.2346(4) 1.3404(4) -0.3930(4) 0.0335(14) Uani 1 1 d . . .
H11N H 0.184(5) 1.355(5) -0.373(4) 0.021(18) Uiso 1 1 d . . .
C90 C 0.2790(4) 1.2404(4) -0.3737(4) 0.0293(15) Uani 1 1 d . . .
C91 C 0.3366(4) 1.2126(5) -0.4330(4) 0.0317(16) Uani 1 1 d . . .
H91 H 0.3505 1.2598 -0.4856 0.038 Uiso 1 1 calc R . .
C92 C 0.3759(5) 1.1141(5) -0.4167(4) 0.0328(16) Uani 1 1 d . . .
H92 H 0.4153 1.0957 -0.4591 0.039 Uiso 1 1 calc R . .
C93 C 0.3582(4) 1.0451(5) -0.3415(4) 0.0308(16) Uani 1 1 d . . .
H93 H 0.3850 0.9792 -0.3322 0.037 Uiso 1 1 calc R . .
C94 C 0.3004(4) 1.0703(5) -0.2766(4) 0.0300(15) Uani 1 1 d . . .
C95 C 0.2819(5) 0.9996(5) -0.1962(5) 0.0386(18) Uani 1 1 d . . .
C96 C 0.2231(6) 1.0284(5) -0.1367(5) 0.057(2) Uani 1 1 d . . .
H96 H 0.2106 0.9812 -0.0831 0.068 Uiso 1 1 calc R . .
C97 C 0.1817(6) 1.1267(6) -0.1545(5) 0.060(3) Uani 1 1 d . . .
H97 H 0.1400 1.1453 -0.1134 0.072 Uiso 1 1 calc R . .
C98 C 0.1995(5) 1.1958(5) -0.2290(5) 0.045(2) Uani 1 1 d . . .
H98 H 0.1717 1.2618 -0.2386 0.054 Uiso 1 1 calc R . .
C99 C 0.2595(4) 1.1704(5) -0.2927(4) 0.0299(15) Uani 1 1 d . . .
N12 N 0.3259(5) 0.9011(4) -0.1785(4) 0.0451(17) Uani 1 1 d . . .
H12N H 0.373(5) 0.882(5) -0.199(5) 0.03(2) Uiso 1 1 d . . .
C1T C 0.5974(7) 0.9224(9) -0.1278(7) 0.130(6) Uani 1 1 d G . .
C2T C 0.6527(9) 0.8259(10) -0.1056(9) 0.112(5) Uani 1 1 d G . .
H2T H 0.6547 0.7959 -0.1411 0.135 Uiso 1 1 calc R . .
C3T C 0.7052(7) 0.7734(8) -0.0315(10) 0.148(7) Uani 1 1 d G . .
H3T H 0.7430 0.7074 -0.0163 0.178 Uiso 1 1 calc R . .
C4T C 0.7024(8) 0.8173(12) 0.0205(7) 0.148(7) Uani 1 1 d G . .
H4T H 0.7383 0.7813 0.0712 0.178 Uiso 1 1 calc R . .
C5T C 0.6471(10) 0.9137(12) -0.0017(8) 0.158(7) Uani 1 1 d G . .
H5T H 0.6451 0.9437 0.0338 0.189 Uiso 1 1 calc R . .
C6T C 0.5946(8) 0.9663(8) -0.0758(9) 0.130(6) Uani 1 1 d G . .
H6T H 0.5568 1.0322 -0.0910 0.156 Uiso 1 1 calc R . .
C7T C 0.5427(13) 0.9764(19) -0.2040(12) 0.208(12) Uani 1 1 d . . .
H7T1 H 0.5671 1.0219 -0.2511 0.312 Uiso 1 1 calc R . .
H7T2 H 0.4829 1.0126 -0.1891 0.312 Uiso 1 1 calc R . .
H7T3 H 0.5408 0.9317 -0.2239 0.312 Uiso 1 1 calc R . .
C1U C 0.785(3) 1.111(3) -0.193(2) 0.090(6) Uiso 0.440(11) 1 d P C 1
C2U C 0.8105(19) 1.028(2) -0.1158(17) 0.073(5) Uiso 0.440(11) 1 d P C 1
H2U H 0.7751 0.9908 -0.0878 0.088 Uiso 0.440(11) 1 calc PR C 1
C3U C 0.894(3) 1.001(3) -0.079(2) 0.101(6) Uiso 0.440(11) 1 d P C 1
H3U H 0.9071 0.9489 -0.0215 0.121 Uiso 0.440(11) 1 calc PR C 1
C4U C 0.953(3) 1.041(3) -0.117(3) 0.123(8) Uiso 0.440(11) 1 d P C 1
H4U H 1.0092 1.0163 -0.0934 0.147 Uiso 0.440(11) 1 calc PR C 1
C5U C 0.927(4) 1.111(3) -0.184(3) 0.115(8) Uiso 0.440(11) 1 d P C 1
H5U H 0.9639 1.1463 -0.2107 0.138 Uiso 0.440(11) 1 calc PR C 1
C6U C 0.841(2) 1.154(2) -0.235(2) 0.086(6) Uiso 0.440(11) 1 d P C 1
H6U H 0.8291 1.2070 -0.2920 0.103 Uiso 0.440(11) 1 calc PR C 1
C7U C 0.698(3) 1.133(3) -0.235(3) 0.128(9) Uiso 0.440(11) 1 d P C 1
H7U1 H 0.6850 1.1932 -0.2894 0.192 Uiso 0.440(11) 1 calc PR C 1
H7U2 H 0.6491 1.1401 -0.1932 0.192 Uiso 0.440(11) 1 calc PR C 1
H7U3 H 0.7071 1.0794 -0.2481 0.192 Uiso 0.440(11) 1 calc PR C 1
C1U' C 0.8346(19) 1.0897(18) -0.1701(17) 0.090(6) Uiso 0.560(11) 1 d P C 2
C2U' C 0.8583(17) 0.9967(15) -0.0961(14) 0.073(5) Uiso 0.560(11) 1 d P C 2
H2U' H 0.8145 0.9706 -0.0677 0.088 Uiso 0.560(11) 1 calc PR C 2
C3U' C 0.9376(18) 0.948(2) -0.0670(17) 0.101(6) Uiso 0.560(11) 1 d P C 2
H3U' H 0.9508 0.8836 -0.0218 0.121 Uiso 0.560(11) 1 calc PR C 2
C4U' C 1.003(2) 0.981(2) -0.0962(19) 0.123(8) Uiso 0.560(11) 1 d P C 2
H4U' H 1.0612 0.9430 -0.0729 0.147 Uiso 0.560(11) 1 calc PR C 2
C5U' C 0.980(2) 1.076(2) -0.164(2) 0.115(8) Uiso 0.560(11) 1 d P C 2
H5U' H 1.0221 1.1050 -0.1811 0.138 Uiso 0.560(11) 1 calc PR C 2
C6U' C 0.895(2) 1.135(2) -0.2110(19) 0.086(6) Uiso 0.560(11) 1 d P C 2
H6U' H 0.8829 1.1951 -0.2618 0.103 Uiso 0.560(11) 1 calc PR C 2
C7U' C 0.747(3) 1.141(3) -0.220(2) 0.128(9) Uiso 0.560(11) 1 d P C 2
H7U4 H 0.7470 1.2008 -0.2708 0.192 Uiso 0.560(11) 1 calc PR C 2
H7U5 H 0.6979 1.1565 -0.1803 0.192 Uiso 0.560(11) 1 calc PR C 2
H7U6 H 0.7414 1.0979 -0.2394 0.192 Uiso 0.560(11) 1 calc PR C 2
C1S C 1.0303(14) 0.6672(14) 0.1614(11) 0.171(12) Uiso 0.603(11) 1 d PGD D 1
C2S C 1.0334(12) 0.6343(14) 0.2518(11) 0.124(7) Uiso 0.603(11) 1 d PGD D 1
H2S H 1.0621 0.6564 0.2748 0.149 Uiso 0.603(11) 1 calc PR D 1
C3S C 0.9946(11) 0.5691(12) 0.3087(9) 0.127(7) Uiso 0.603(11) 1 d PG D 1
H3S H 0.9968 0.5466 0.3704 0.152 Uiso 0.603(11) 1 calc PR D 1
C4S C 0.9527(12) 0.5367(12) 0.2751(11) 0.101(6) Uiso 0.603(11) 1 d PG D 1
H4S H 0.9261 0.4922 0.3139 0.121 Uiso 0.603(11) 1 calc PR D 1
C5S C 0.9495(13) 0.5696(14) 0.1847(12) 0.157(10) Uiso 0.603(11) 1 d PG D 1
H5S H 0.9208 0.5475 0.1617 0.189 Uiso 0.603(11) 1 calc PR D 1
C6S C 0.9883(14) 0.6349(15) 0.1278(9) 0.131(8) Uiso 0.603(11) 1 d PGD D 1
H6S H 0.9861 0.6573 0.0661 0.157 Uiso 0.603(11) 1 calc PR D 1
C7S C 1.084(3) 0.715(3) 0.1073(18) 0.250(18) Uiso 0.603(11) 1 d PD D 1
H7S1 H 1.0748 0.7323 0.0460 0.375 Uiso 0.603(11) 1 calc PR D 1
H7S2 H 1.1453 0.6730 0.1230 0.375 Uiso 0.603(11) 1 calc PR D 1
H7S3 H 1.0685 0.7743 0.1142 0.375 Uiso 0.603(11) 1 calc PR D 1
C1S' C 0.929(2) 0.567(2) 0.1343(19) 0.171(12) Uiso 0.397(11) 1 d PG D 2
C2S' C 0.945(2) 0.537(2) 0.2216(16) 0.124(7) Uiso 0.397(11) 1 d PGD D 2
H2S' H 0.9229 0.4918 0.2675 0.149 Uiso 0.397(11) 1 calc PR D 2
C3S' C 0.9926(19) 0.575(2) 0.2419(14) 0.127(7) Uiso 0.397(11) 1 d PG D 2
H3S' H 1.0034 0.5548 0.3015 0.152 Uiso 0.397(11) 1 calc PR D 2
C4S' C 1.0246(18) 0.642(2) 0.1748(18) 0.101(6) Uiso 0.397(11) 1 d PG D 2
H4S' H 1.0573 0.6673 0.1886 0.121 Uiso 0.397(11) 1 calc PR D 2
C5S' C 1.009(2) 0.671(2) 0.0875(16) 0.157(10) Uiso 0.397(11) 1 d PG D 2
H5S' H 1.0307 0.7167 0.0417 0.189 Uiso 0.397(11) 1 calc PR D 2
C6S' C 0.961(2) 0.634(2) 0.0672(15) 0.131(8) Uiso 0.397(11) 1 d PGD D 2
H6S' H 0.9502 0.6536 0.0076 0.157 Uiso 0.397(11) 1 calc PR D 2
C7S' C 0.896(4) 0.518(4) 0.114(3) 0.250(18) Uiso 0.397(11) 1 d PD D 2
H7S4 H 0.8905 0.5462 0.0503 0.375 Uiso 0.397(11) 1 calc PR D 2
H7S5 H 0.8380 0.5230 0.1422 0.375 Uiso 0.397(11) 1 calc PR D 2
H7S6 H 0.9360 0.4496 0.1359 0.375 Uiso 0.397(11) 1 calc PR D 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
P1 0.0341(11) 0.0247(9) 0.0318(10) -0.0040(8) -0.0002(8) -0.0137(8)
N1 0.031(3) 0.029(3) 0.038(3) -0.006(3) -0.003(3) -0.012(3)
C1 0.048(5) 0.050(5) 0.052(5) 0.000(4) -0.016(4) -0.025(4)
C11 0.090(9) 0.122(10) 0.091(8) 0.017(7) -0.028(7) -0.082(8)
C12 0.099(9) 0.073(7) 0.116(10) -0.045(7) -0.044(7) -0.025(6)
C13 0.066(6) 0.061(6) 0.067(6) -0.007(5) -0.031(5) -0.014(5)
P2 0.0392(11) 0.0278(10) 0.0335(10) -0.0031(8) 0.0068(8) -0.0096(8)
N2 0.041(4) 0.028(3) 0.032(3) -0.009(3) 0.002(3) -0.012(3)
C2 0.052(5) 0.037(4) 0.034(4) -0.014(3) 0.002(4) -0.017(4)
C21 0.067(6) 0.060(5) 0.051(5) -0.024(4) -0.014(4) -0.016(5)
C22 0.096(8) 0.073(6) 0.033(5) -0.014(4) 0.010(5) -0.050(6)
C23 0.080(7) 0.053(5) 0.058(6) -0.028(5) 0.003(5) -0.029(5)
N7 0.035(4) 0.022(3) 0.039(4) -0.007(3) -0.002(3) -0.010(3)
C70 0.035(4) 0.025(3) 0.026(4) -0.012(3) 0.002(3) -0.012(3)
C71 0.032(4) 0.031(4) 0.029(4) -0.011(3) 0.001(3) -0.011(3)
C72 0.036(4) 0.028(4) 0.027(4) -0.005(3) -0.004(3) -0.009(3)
C73 0.040(5) 0.030(4) 0.029(4) -0.009(3) 0.003(3) -0.014(3)
C74 0.033(4) 0.027(4) 0.032(4) -0.011(3) 0.002(3) -0.013(3)
C75 0.036(4) 0.030(4) 0.043(4) -0.011(3) -0.001(3) -0.013(3)
C76 0.035(4) 0.046(5) 0.054(5) -0.002(4) -0.006(4) -0.017(4)
C77 0.041(5) 0.041(5) 0.054(5) 0.002(4) -0.014(4) -0.010(4)
C78 0.041(5) 0.032(4) 0.040(4) -0.003(3) -0.004(3) -0.014(3)
C79 0.038(4) 0.025(3) 0.030(4) -0.012(3) 0.001(3) -0.013(3)
N8 0.034(4) 0.028(4) 0.058(5) -0.001(3) -0.003(3) -0.010(3)
P3 0.0313(10) 0.0227(9) 0.0364(10) -0.0121(8) 0.0033(8) -0.0093(8)
N3 0.028(3) 0.023(3) 0.032(3) -0.010(2) 0.003(2) -0.010(2)
C3 0.044(4) 0.026(4) 0.032(4) -0.009(3) -0.002(3) -0.013(3)
C31 0.064(6) 0.060(5) 0.051(5) -0.013(4) -0.012(4) -0.032(5)
C32 0.065(6) 0.043(4) 0.034(4) -0.017(4) 0.003(4) -0.019(4)
C33 0.060(5) 0.031(4) 0.038(4) -0.007(3) -0.001(4) -0.012(4)
P4 0.0303(10) 0.0243(9) 0.0349(10) -0.0140(8) 0.0017(8) -0.0104(8)
N4 0.036(3) 0.038(3) 0.034(3) -0.017(3) 0.004(3) -0.016(3)
C4 0.052(5) 0.047(4) 0.036(4) -0.020(4) 0.002(4) -0.024(4)
N9 0.031(4) 0.028(3) 0.050(4) -0.014(3) 0.009(3) -0.017(3)
C80 0.026(4) 0.026(3) 0.031(4) -0.011(3) 0.000(3) -0.007(3)
C81 0.035(4) 0.025(4) 0.047(4) -0.017(3) -0.004(3) -0.009(3)
C82 0.036(4) 0.028(4) 0.059(5) -0.019(4) -0.008(4) -0.012(3)
C83 0.027(4) 0.032(4) 0.052(5) -0.019(4) -0.001(3) -0.012(3)
C84 0.029(4) 0.028(3) 0.031(4) -0.011(3) -0.001(3) -0.013(3)
C85 0.031(4) 0.026(4) 0.035(4) -0.010(3) -0.001(3) -0.008(3)
C86 0.032(4) 0.032(4) 0.060(5) -0.022(4) 0.000(4) -0.013(3)
C87 0.038(5) 0.037(4) 0.068(5) -0.026(4) 0.002(4) -0.020(4)
C88 0.025(4) 0.037(4) 0.053(5) -0.020(4) 0.003(3) -0.012(3)
C89 0.031(4) 0.029(4) 0.030(4) -0.012(3) 0.000(3) -0.014(3)
N10 0.028(3) 0.026(3) 0.060(4) -0.017(3) 0.004(3) -0.011(3)
P5 0.0249(10) 0.0324(10) 0.0439(11) -0.0173(9) 0.0042(8) -0.0110(8)
N5 0.027(3) 0.031(3) 0.047(4) -0.017(3) 0.002(3) -0.011(3)
C5 0.029(4) 0.048(5) 0.073(6) -0.038(4) 0.007(4) -0.015(4)
C51 0.040(5) 0.075(6) 0.117(9) -0.069(7) 0.010(5) -0.016(5)
C52 0.073(7) 0.078(7) 0.056(6) -0.040(5) 0.008(5) -0.028(5)
C53 0.069(6) 0.073(6) 0.106(8) -0.059(6) 0.007(6) -0.040(5)
P6 0.0306(11) 0.0326(10) 0.0530(13) -0.0099(9) -0.0023(9) -0.0120(8)
N6 0.037(4) 0.042(3) 0.044(4) -0.016(3) 0.003(3) -0.021(3)
C6 0.051(5) 0.070(6) 0.042(5) -0.023(4) 0.005(4) -0.035(5)
C63 0.158(12) 0.121(10) 0.070(7) -0.061(7) 0.036(7) -0.100(9)
N11 0.024(3) 0.030(3) 0.044(4) -0.016(3) 0.007(3) -0.011(3)
C90 0.028(4) 0.024(3) 0.033(4) -0.010(3) -0.002(3) -0.010(3)
C91 0.037(4) 0.027(4) 0.032(4) -0.009(3) 0.003(3) -0.019(3)
C92 0.037(4) 0.031(4) 0.033(4) -0.017(3) 0.006(3) -0.015(3)
C93 0.035(4) 0.022(3) 0.031(4) -0.011(3) 0.001(3) -0.009(3)
C94 0.028(4) 0.025(3) 0.030(4) -0.009(3) -0.002(3) -0.007(3)
C95 0.041(4) 0.027(4) 0.034(4) -0.008(3) 0.004(3) -0.009(3)
C96 0.067(6) 0.031(4) 0.040(5) -0.007(4) 0.018(4) -0.009(4)
C97 0.069(6) 0.039(5) 0.045(5) -0.017(4) 0.026(4) -0.011(4)
C98 0.051(5) 0.026(4) 0.041(4) -0.013(3) 0.010(4) -0.008(3)
C99 0.029(4) 0.026(3) 0.030(4) -0.009(3) -0.001(3) -0.009(3)
N12 0.043(4) 0.028(3) 0.041(4) -0.009(3) 0.015(3) -0.007(3)
C1T 0.121(13) 0.198(18) 0.135(14) -0.096(14) 0.051(11) -0.113(14)
C2T 0.126(13) 0.128(12) 0.136(13) -0.091(11) 0.068(11) -0.087(11)
C3T 0.155(17) 0.166(17) 0.139(16) -0.064(16) 0.049(14) -0.100(15)
C4T 0.166(19) 0.20(2) 0.101(12) -0.050(14) 0.016(12) -0.118(18)
C5T 0.19(2) 0.141(16) 0.156(19) -0.072(15) 0.017(15) -0.077(15)
C6T 0.176(16) 0.141(13) 0.147(14) -0.107(13) 0.018(12) -0.081(12)
C7T 0.172(19) 0.38(3) 0.129(15) -0.070(18) -0.023(13) -0.19(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 N7 1.694(7) . ?
P1 N2 1.716(6) . ?
P1 N1 1.719(6) . ?
P1 P2 2.588(3) . ?
N1 C1 1.488(10) . ?
N1 P2 1.729(6) . ?
C1 C12 1.515(14) . ?
C1 C11 1.526(13) . ?
C1 C13 1.527(11) . ?
P2 N12 1.691(7) . ?
P2 N2 1.721(6) . ?
N2 C2 1.486(9) . ?
C2 C21 1.522(12) . ?
C2 C23 1.526(11) . ?
C2 C22 1.537(11) . ?
N7 C70 1.416(9) . ?
C70 C71 1.371(9) . ?
C70 C79 1.433(10) . ?
C71 C72 1.402(10) . ?
C72 C73 1.357(10) . ?
C73 C74 1.411(10) . ?
C74 C79 1.428(9) . ?
C74 C75 1.432(10) . ?
C75 C76 1.379(10) . ?
C75 N8 1.398(10) . ?
C76 C77 1.405(11) . ?
C77 C78 1.356(11) . ?
C78 C79 1.417(10) . ?
N8 P6 1.696(7) . ?
P3 N11 1.697(6) . ?
P3 N4 1.712(6) . ?
P3 N3 1.719(6) . ?
P3 P4 2.601(3) . ?
N3 C3 1.485(9) . ?
N3 P4 1.732(6) . ?
C3 C32 1.525(10) . ?
C3 C31 1.526(11) . ?
C3 C33 1.531(10) . ?
P4 N10 1.692(6) . ?
P4 N4 1.713(6) . ?
N4 C4 1.470(9) . ?
C4 C42' 1.43(4) . ?
C4 C43' 1.48(5) . ?
C4 C41 1.505(14) . ?
C4 C42 1.509(14) . ?
C4 C43 1.546(14) . ?
C4 C41' 1.65(5) . ?
N9 C80 1.405(9) . ?
N9 P5 1.696(6) . ?
C80 C81 1.375(10) . ?
C80 C89 1.439(9) . ?
C81 C82 1.396(10) . ?
C82 C83 1.367(10) . ?
C83 C84 1.416(9) . ?
C84 C89 1.422(9) . ?
C84 C85 1.436(9) . ?
C85 C86 1.367(10) . ?
C85 N10 1.407(9) . ?
C86 C87 1.399(10) . ?
C87 C88 1.370(10) . ?
C88 C89 1.413(10) . ?
P5 N6 1.707(6) . ?
P5 N5 1.727(6) . ?
P5 P6 2.593(3) . ?
N5 C5 1.490(10) . ?
N5 P6 1.728(6) . ?
C5 C51 1.515(11) . ?
C5 C52 1.515(12) . ?
C5 C53 1.531(11) . ?
P6 N6 1.712(6) . ?
N6 C6 1.470(10) . ?
C6 C62' 1.45(3) . ?
C6 C63 1.472(13) . ?
C6 C61 1.47(2) . ?
C6 C62 1.608(19) . ?
C6 C61' 1.67(3) . ?
N11 C90 1.420(8) . ?
C90 C91 1.358(9) . ?
C90 C99 1.429(9) . ?
C91 C92 1.409(9) . ?
C92 C93 1.357(9) . ?
C93 C94 1.417(9) . ?
C94 C95 1.423(10) . ?
C94 C99 1.434(9) . ?
C95 C96 1.376(10) . ?
C95 N12 1.405(9) . ?
C96 C97 1.400(11) . ?
C97 C98 1.352(11) . ?
C98 C99 1.418(10) . ?
C1T C2T 1.3900 . ?
C1T C6T 1.3900 . ?
C1T C7T 1.437(19) . ?
C2T C3T 1.3900 . ?
C3T C4T 1.3900 . ?
C4T C5T 1.3900 . ?
C5T C6T 1.3900 . ?
C1U C6U 1.31(4) . ?
C1U C2U 1.38(4) . ?
C1U C7U 1.59(5) . ?
C2U C3U 1.46(5) . ?
C3U C4U 1.33(5) . ?
C4U C5U 1.19(5) . ?
C5U C6U 1.56(5) . ?
C1U' C6U' 1.40(4) . ?
C1U' C2U' 1.43(3) . ?
C1U' C7U' 1.54(4) . ?
C2U' C3U' 1.29(3) . ?
C3U' C4U' 1.35(4) . ?
C4U' C5U' 1.41(4) . ?
C5U' C6U' 1.48(4) . ?
C1S C7S 1.374(16) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C2S C3S 1.3900 . ?
C3S C4S 1.3900 . ?
C4S C5S 1.3900 . ?
C5S C6S 1.3900 . ?
C1S' C7S' 1.36(2) . ?
C1S' C2S' 1.3900 . ?
C1S' C6S' 1.3900 . ?
C2S' C3S' 1.3900 . ?
C3S' C4S' 1.3900 . ?
C4S' C5S' 1.3900 . ?
C5S' C6S' 1.3900 . ?

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
N7 P1 N2 107.6(3) . . ?
N7 P1 N1 107.1(3) . . ?
N2 P1 N1 80.8(3) . . ?
N7 P1 P2 122.7(2) . . ?
N2 P1 P2 41.2(2) . . ?
N1 P1 P2 41.5(2) . . ?
C1 N1 P1 126.1(5) . . ?
C1 N1 P2 125.8(5) . . ?
P1 N1 P2 97.3(3) . . ?
N1 C1 C12 108.3(7) . . ?
N1 C1 C11 110.5(8) . . ?
C12 C1 C11 110.5(9) . . ?
N1 C1 C13 107.5(7) . . ?
C12 C1 C13 109.3(8) . . ?
C11 C1 C13 110.7(8) . . ?
N12 P2 N2 103.4(3) . . ?
N12 P2 N1 104.0(3) . . ?
N2 P2 N1 80.4(3) . . ?
N12 P2 P1 117.6(3) . . ?
N2 P2 P1 41.1(2) . . ?
N1 P2 P1 41.19(19) . . ?
C2 N2 P1 126.1(4) . . ?
C2 N2 P2 126.5(5) . . ?
P1 N2 P2 97.7(3) . . ?
N2 C2 C21 107.8(6) . . ?
N2 C2 C23 107.9(6) . . ?
C21 C2 C23 110.0(7) . . ?
N2 C2 C22 110.0(7) . . ?
C21 C2 C22 110.9(7) . . ?
C23 C2 C22 110.2(7) . . ?
C70 N7 P1 132.0(5) . . ?
C71 C70 N7 120.3(6) . . ?
C71 C70 C79 120.1(6) . . ?
N7 C70 C79 119.5(6) . . ?
C70 C71 C72 120.5(6) . . ?
C73 C72 C71 121.1(6) . . ?
C72 C73 C74 120.6(6) . . ?
C73 C74 C79 119.3(6) . . ?
C73 C74 C75 121.3(6) . . ?
C79 C74 C75 119.3(6) . . ?
C76 C75 N8 121.3(7) . . ?
C76 C75 C74 119.6(7) . . ?
N8 C75 C74 119.0(6) . . ?
C75 C76 C77 119.9(7) . . ?
C78 C77 C76 122.1(7) . . ?
C77 C78 C79 120.1(7) . . ?
C78 C79 C74 118.8(7) . . ?
C78 C79 C70 122.9(6) . . ?
C74 C79 C70 118.3(6) . . ?
C75 N8 P6 128.1(6) . . ?
N11 P3 N4 108.4(3) . . ?
N11 P3 N3 106.5(3) . . ?
N4 P3 N3 80.7(3) . . ?
N11 P3 P4 120.7(2) . . ?
N4 P3 P4 40.60(19) . . ?
N3 P3 P4 41.27(19) . . ?
C3 N3 P3 125.9(4) . . ?
C3 N3 P4 124.5(4) . . ?
P3 N3 P4 97.8(3) . . ?
N3 C3 C32 107.6(6) . . ?
N3 C3 C31 107.9(6) . . ?
C32 C3 C31 109.6(6) . . ?
N3 C3 C33 111.1(6) . . ?
C32 C3 C33 110.3(6) . . ?
C31 C3 C33 110.3(7) . . ?
N10 P4 N4 103.9(3) . . ?
N10 P4 N3 104.9(3) . . ?
N4 P4 N3 80.3(3) . . ?
N10 P4 P3 116.5(2) . . ?
N4 P4 P3 40.6(2) . . ?
N3 P4 P3 40.90(18) . . ?
C4 N4 P3 130.7(5) . . ?
C4 N4 P4 129.1(5) . . ?
P3 N4 P4 98.8(3) . . ?
C42' C4 N4 108.2(19) . . ?
C42' C4 C43' 117(3) . . ?
N4 C4 C43' 113(2) . . ?
C42' C4 C41 143(2) . . ?
N4 C4 C41 108.7(7) . . ?
C43' C4 C41 44(2) . . ?
C42' C4 C42 54(2) . . ?
N4 C4 C42 110.1(7) . . ?
C43' C4 C42 136(2) . . ?
C41 C4 C42 112.0(9) . . ?
C42' C4 C43 57(2) . . ?
N4 C4 C43 109.0(7) . . ?
C43' C4 C43 66(2) . . ?
C41 C4 C43 109.2(9) . . ?
C42 C4 C43 107.7(8) . . ?
C42' C4 C41' 106(3) . . ?
N4 C4 C41' 106.9(17) . . ?
C43' C4 C41' 105(3) . . ?
C41 C4 C41' 63.7(18) . . ?
C42 C4 C41' 52.8(17) . . ?
C43 C4 C41' 143.6(18) . . ?
C80 N9 P5 132.7(6) . . ?
C81 C80 N9 119.5(6) . . ?
C81 C80 C89 120.1(6) . . ?
N9 C80 C89 120.3(6) . . ?
C80 C81 C82 120.3(6) . . ?
C83 C82 C81 121.5(6) . . ?
C82 C83 C84 120.1(7) . . ?
C83 C84 C89 119.4(6) . . ?
C83 C84 C85 120.9(6) . . ?
C89 C84 C85 119.7(6) . . ?
C86 C85 N10 121.5(6) . . ?
C86 C85 C84 119.4(6) . . ?
N10 C85 C84 119.1(6) . . ?
C85 C86 C87 120.4(6) . . ?
C88 C87 C86 121.8(7) . . ?
C87 C88 C89 119.9(7) . . ?
C88 C89 C84 118.8(6) . . ?
C88 C89 C80 122.7(6) . . ?
C84 C89 C80 118.5(6) . . ?
C85 N10 P4 127.4(5) . . ?
N9 P5 N6 108.3(3) . . ?
N9 P5 N5 108.1(3) . . ?
N6 P5 N5 80.4(3) . . ?
N9 P5 P6 123.3(3) . . ?
N6 P5 P6 40.8(2) . . ?
N5 P5 P6 41.4(2) . . ?
C5 N5 P5 125.8(5) . . ?
C5 N5 P6 125.3(5) . . ?
P5 N5 P6 97.3(3) . . ?
N5 C5 C51 111.6(7) . . ?
N5 C5 C52 107.7(6) . . ?
C51 C5 C52 110.8(8) . . ?
N5 C5 C53 107.4(7) . . ?
C51 C5 C53 110.2(7) . . ?
C52 C5 C53 108.9(7) . . ?
N8 P6 N6 104.9(3) . . ?
N8 P6 N5 104.0(3) . . ?
N6 P6 N5 80.2(3) . . ?
N8 P6 P5 118.2(3) . . ?
N6 P6 P5 40.6(2) . . ?
N5 P6 P5 41.35(19) . . ?
C6 N6 P5 130.5(5) . . ?
C6 N6 P6 128.6(5) . . ?
P5 N6 P6 98.7(3) . . ?
C62' C6 N6 112.1(12) . . ?
C62' C6 C63 126.5(13) . . ?
N6 C6 C63 112.1(7) . . ?
C62' C6 C61 68.4(14) . . ?
N6 C6 C61 113.7(10) . . ?
C63 C6 C61 117.3(11) . . ?
C62' C6 C62 39.8(11) . . ?
N6 C6 C62 104.2(8) . . ?
C63 C6 C62 100.4(10) . . ?
C61 C6 C62 107.2(12) . . ?
C62' C6 C61' 107.1(17) . . ?
N6 C6 C61' 99.8(12) . . ?
C63 C6 C61' 93.6(13) . . ?
C61 C6 C61' 38.8(12) . . ?
C62 C6 C61' 145.0(14) . . ?
C90 N11 P3 134.4(5) . . ?
C91 C90 N11 120.2(6) . . ?
C91 C90 C99 120.9(6) . . ?
N11 C90 C99 118.8(6) . . ?
C90 C91 C92 120.2(6) . . ?
C93 C92 C91 121.1(6) . . ?
C92 C93 C94 120.8(6) . . ?
C93 C94 C95 122.3(6) . . ?
C93 C94 C99 118.7(6) . . ?
C95 C94 C99 119.1(6) . . ?
C96 C95 N12 121.3(7) . . ?
C96 C95 C94 119.8(6) . . ?
N12 C95 C94 118.9(6) . . ?
C95 C96 C97 120.4(7) . . ?
C98 C97 C96 121.5(7) . . ?
C97 C98 C99 120.5(7) . . ?
C98 C99 C90 123.1(6) . . ?
C98 C99 C94 118.6(6) . . ?
C90 C99 C94 118.3(6) . . ?
C95 N12 P2 127.4(6) . . ?
C2T C1T C6T 120.0 . . ?
C2T C1T C7T 119.9(14) . . ?
C6T C1T C7T 120.1(14) . . ?
C1T C2T C3T 120.0 . . ?
C4T C3T C2T 120.0 . . ?
C3T C4T C5T 120.0 . . ?
C4T C5T C6T 120.0 . . ?
C5T C6T C1T 120.0 . . ?
C6U C1U C2U 119(4) . . ?
C6U C1U C7U 124(4) . . ?
C2U C1U C7U 115(3) . . ?
C1U C2U C3U 117(3) . . ?
C4U C3U C2U 127(4) . . ?
C5U C4U C3U 112(5) . . ?
C4U C5U C6U 130(5) . . ?
C1U C6U C5U 114(3) . . ?
C6U' C1U' C2U' 122(3) . . ?
C6U' C1U' C7U' 114(3) . . ?
C2U' C1U' C7U' 123(3) . . ?
C3U' C2U' C1U' 122(3) . . ?
C2U' C3U' C4U' 125(3) . . ?
C3U' C4U' C5U' 115(3) . . ?
C4U' C5U' C6U' 126(3) . . ?
C1U' C6U' C5U' 111(2) . . ?
C7S C1S C2S 119.1(8) . . ?
C7S C1S C6S 119.5(8) . . ?
C2S C1S C6S 120.0 . . ?
C3S C2S C1S 120.0 . . ?
C2S C3S C4S 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C7S' C1S' C2S' 119.5(8) . . ?
C7S' C1S' C6S' 119.5(8) . . ?
C2S' C1S' C6S' 120.0 . . ?
C3S' C2S' C1S' 120.0 . . ?
C2S' C3S' C4S' 120.0 . . ?
C5S' C4S' C3S' 120.0 . . ?
C4S' C5S' C6S' 120.0 . . ?
C5S' C6S' C1S' 120.0 . . ?

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
N7 P1 N1 C1 94.3(7) . . . . ?
N2 P1 N1 C1 -160.0(7) . . . . ?
P2 P1 N1 C1 -145.4(8) . . . . ?
N7 P1 N1 P2 -120.4(3) . . . . ?
N2 P1 N1 P2 -14.6(3) . . . . ?
P1 N1 C1 C12 -53.5(9) . . . . ?
P2 N1 C1 C12 170.5(6) . . . . ?
P1 N1 C1 C11 67.7(10) . . . . ?
P2 N1 C1 C11 -68.3(9) . . . . ?
P1 N1 C1 C13 -171.4(6) . . . . ?
P2 N1 C1 C13 52.6(9) . . . . ?
C1 N1 P2 N12 -98.3(6) . . . . ?
P1 N1 P2 N12 116.2(3) . . . . ?
C1 N1 P2 N2 160.2(6) . . . . ?
P1 N1 P2 N2 14.6(3) . . . . ?
C1 N1 P2 P1 145.5(7) . . . . ?
N7 P1 P2 N12 -0.9(4) . . . . ?
N2 P1 P2 N12 78.3(4) . . . . ?
N1 P1 P2 N12 -79.4(4) . . . . ?
N7 P1 P2 N2 -79.2(4) . . . . ?
N1 P1 P2 N2 -157.7(4) . . . . ?
N7 P1 P2 N1 78.5(4) . . . . ?
N2 P1 P2 N1 157.7(4) . . . . ?
N7 P1 N2 C2 -92.8(6) . . . . ?
N1 P1 N2 C2 162.1(6) . . . . ?
P2 P1 N2 C2 147.3(7) . . . . ?
N7 P1 N2 P2 119.8(3) . . . . ?
N1 P1 N2 P2 14.7(3) . . . . ?
N12 P2 N2 C2 95.9(6) . . . . ?
N1 P2 N2 C2 -161.8(6) . . . . ?
P1 P2 N2 C2 -147.2(7) . . . . ?
N12 P2 N2 P1 -116.9(3) . . . . ?
N1 P2 N2 P1 -14.7(3) . . . . ?
P1 N2 C2 C21 51.3(8) . . . . ?
P2 N2 C2 C21 -170.3(5) . . . . ?
P1 N2 C2 C23 170.1(6) . . . . ?
P2 N2 C2 C23 -51.6(8) . . . . ?
P1 N2 C2 C22 -69.7(8) . . . . ?
P2 N2 C2 C22 68.7(8) . . . . ?
N2 P1 N7 C70 -39.4(7) . . . . ?
N1 P1 N7 C70 46.2(7) . . . . ?
P2 P1 N7 C70 3.4(8) . . . . ?
P1 N7 C70 C71 -47.6(9) . . . . ?
P1 N7 C70 C79 136.0(6) . . . . ?
N7 C70 C71 C72 -176.0(6) . . . . ?
C79 C70 C71 C72 0.4(9) . . . . ?
C70 C71 C72 C73 0.0(10) . . . . ?
C71 C72 C73 C74 -1.7(10) . . . . ?
C72 C73 C74 C79 2.9(10) . . . . ?
C72 C73 C74 C75 -177.7(6) . . . . ?
C73 C74 C75 C76 -176.2(7) . . . . ?
C79 C74 C75 C76 3.1(10) . . . . ?
C73 C74 C75 N8 5.0(10) . . . . ?
C79 C74 C75 N8 -175.7(6) . . . . ?
N8 C75 C76 C77 178.2(8) . . . . ?
C74 C75 C76 C77 -0.6(12) . . . . ?
C75 C76 C77 C78 -2.9(14) . . . . ?
C76 C77 C78 C79 3.7(13) . . . . ?
C77 C78 C79 C74 -1.0(11) . . . . ?
C77 C78 C79 C70 178.4(7) . . . . ?
C73 C74 C79 C78 177.0(6) . . . . ?
C75 C74 C79 C78 -2.4(9) . . . . ?
C73 C74 C79 C70 -2.4(9) . . . . ?
C75 C74 C79 C70 178.2(6) . . . . ?
C71 C70 C79 C78 -178.6(6) . . . . ?
N7 C70 C79 C78 -2.1(10) . . . . ?
C71 C70 C79 C74 0.8(9) . . . . ?
N7 C70 C79 C74 177.3(6) . . . . ?
C76 C75 N8 P6 11.2(12) . . . . ?
C74 C75 N8 P6 -170.0(6) . . . . ?
N11 P3 N3 C3 98.2(5) . . . . ?
N4 P3 N3 C3 -155.2(5) . . . . ?
P4 P3 N3 C3 -143.7(6) . . . . ?
N11 P3 N3 P4 -118.1(3) . . . . ?
N4 P3 N3 P4 -11.6(3) . . . . ?
P3 N3 C3 C32 -175.3(5) . . . . ?
P4 N3 C3 C32 50.2(7) . . . . ?
P3 N3 C3 C31 -57.0(7) . . . . ?
P4 N3 C3 C31 168.4(5) . . . . ?
P3 N3 C3 C33 63.9(8) . . . . ?
P4 N3 C3 C33 -70.6(7) . . . . ?
C3 N3 P4 N10 -102.2(5) . . . . ?
P3 N3 P4 N10 113.5(3) . . . . ?
C3 N3 P4 N4 155.9(5) . . . . ?
P3 N3 P4 N4 11.6(3) . . . . ?
C3 N3 P4 P3 144.4(6) . . . . ?
N11 P3 P4 N10 -2.3(4) . . . . ?
N4 P3 P4 N10 80.2(4) . . . . ?
N3 P3 P4 N10 -82.1(4) . . . . ?
N11 P3 P4 N4 -82.5(4) . . . . ?
N3 P3 P4 N4 -162.3(4) . . . . ?
N11 P3 P4 N3 79.8(4) . . . . ?
N4 P3 P4 N3 162.3(4) . . . . ?
N11 P3 N4 C4 -76.8(7) . . . . ?
N3 P3 N4 C4 178.8(6) . . . . ?
P4 P3 N4 C4 167.1(8) . . . . ?
N11 P3 N4 P4 116.1(3) . . . . ?
N3 P3 N4 P4 11.7(3) . . . . ?
N10 P4 N4 C4 77.9(6) . . . . ?
N3 P4 N4 C4 -179.0(6) . . . . ?
P3 P4 N4 C4 -167.4(8) . . . . ?
N10 P4 N4 P3 -114.7(3) . . . . ?
N3 P4 N4 P3 -11.7(3) . . . . ?
P3 N4 C4 C42' -79(2) . . . . ?
P4 N4 C4 C42' 84(2) . . . . ?
P3 N4 C4 C43' 52(2) . . . . ?
P4 N4 C4 C43' -144(2) . . . . ?
P3 N4 C4 C41 100.0(8) . . . . ?
P4 N4 C4 C41 -96.6(8) . . . . ?
P3 N4 C4 C42 -137.0(7) . . . . ?
P4 N4 C4 C42 26.5(10) . . . . ?
P3 N4 C4 C43 -19.0(10) . . . . ?
P4 N4 C4 C43 144.4(7) . . . . ?
P3 N4 C4 C41' 167.3(18) . . . . ?
P4 N4 C4 C41' -29.3(19) . . . . ?
P5 N9 C80 C81 -46.5(10) . . . . ?
P5 N9 C80 C89 134.8(6) . . . . ?
N9 C80 C81 C82 179.1(7) . . . . ?
C89 C80 C81 C82 -2.2(10) . . . . ?
C80 C81 C82 C83 0.6(11) . . . . ?
C81 C82 C83 C84 1.2(11) . . . . ?
C82 C83 C84 C89 -1.2(10) . . . . ?
C82 C83 C84 C85 180.0(7) . . . . ?
C83 C84 C85 C86 -178.2(7) . . . . ?
C89 C84 C85 C86 3.1(10) . . . . ?
C83 C84 C85 N10 1.9(10) . . . . ?
C89 C84 C85 N10 -176.9(6) . . . . ?
N10 C85 C86 C87 179.3(7) . . . . ?
C84 C85 C86 C87 -0.7(11) . . . . ?
C85 C86 C87 C88 -1.8(12) . . . . ?
C86 C87 C88 C89 1.8(12) . . . . ?
C87 C88 C89 C84 0.7(10) . . . . ?
C87 C88 C89 C80 179.1(7) . . . . ?
C83 C84 C89 C88 178.2(6) . . . . ?
C85 C84 C89 C88 -3.0(10) . . . . ?
C83 C84 C89 C80 -0.4(9) . . . . ?
C85 C84 C89 C80 178.4(6) . . . . ?
C81 C80 C89 C88 -176.4(7) . . . . ?
N9 C80 C89 C88 2.3(10) . . . . ?
C81 C80 C89 C84 2.1(10) . . . . ?
N9 C80 C89 C84 -179.2(6) . . . . ?
C86 C85 N10 P4 18.4(10) . . . . ?
C84 C85 N10 P4 -161.6(5) . . . . ?
N4 P4 N10 C85 -135.1(6) . . . . ?
N3 P4 N10 C85 141.5(6) . . . . ?
P3 P4 N10 C85 -176.4(5) . . . . ?
C80 N9 P5 N6 -34.8(8) . . . . ?
C80 N9 P5 N5 50.9(7) . . . . ?
C80 N9 P5 P6 7.7(8) . . . . ?
N9 P5 N5 C5 95.7(6) . . . . ?
N6 P5 N5 C5 -158.1(6) . . . . ?
P6 P5 N5 C5 -144.1(7) . . . . ?
N9 P5 N5 P6 -120.2(3) . . . . ?
N6 P5 N5 P6 -13.9(3) . . . . ?
P5 N5 C5 C51 60.0(9) . . . . ?
P6 N5 C5 C51 -74.6(8) . . . . ?
P5 N5 C5 C52 -61.9(8) . . . . ?
P6 N5 C5 C52 163.5(6) . . . . ?
P5 N5 C5 C53 -179.1(6) . . . . ?
P6 N5 C5 C53 46.3(8) . . . . ?
C75 N8 P6 N6 -126.9(7) . . . . ?
C75 N8 P6 N5 149.7(7) . . . . ?
C75 N8 P6 P5 -168.4(6) . . . . ?
C5 N5 P6 N8 -98.6(6) . . . . ?
P5 N5 P6 N8 116.9(3) . . . . ?
C5 N5 P6 N6 158.3(6) . . . . ?
P5 N5 P6 N6 13.9(3) . . . . ?
C5 N5 P6 P5 144.4(7) . . . . ?
N9 P5 P6 N8 0.6(4) . . . . ?
N6 P5 P6 N8 79.8(4) . . . . ?
N5 P5 P6 N8 -78.9(4) . . . . ?
N9 P5 P6 N6 -79.2(4) . . . . ?
N5 P5 P6 N6 -158.7(4) . . . . ?
N9 P5 P6 N5 79.5(4) . . . . ?
N6 P5 P6 N5 158.7(4) . . . . ?
N9 P5 N6 C6 -75.8(7) . . . . ?
N5 P5 N6 C6 178.1(7) . . . . ?
P6 P5 N6 C6 164.0(9) . . . . ?
N9 P5 N6 P6 120.2(3) . . . . ?
N5 P5 N6 P6 14.1(3) . . . . ?
N8 P6 N6 C6 79.4(7) . . . . ?
N5 P6 N6 C6 -178.6(7) . . . . ?
P5 P6 N6 C6 -164.5(8) . . . . ?
N8 P6 N6 P5 -116.2(4) . . . . ?
N5 P6 N6 P5 -14.1(3) . . . . ?
P5 N6 C6 C62' 149.5(13) . . . . ?
P6 N6 C6 C62' -50.9(15) . . . . ?
P5 N6 C6 C63 0.6(12) . . . . ?
P6 N6 C6 C63 160.2(8) . . . . ?
P5 N6 C6 C61 -135.4(12) . . . . ?
P6 N6 C6 C61 24.2(14) . . . . ?
P5 N6 C6 C62 108.3(9) . . . . ?
P6 N6 C6 C62 -92.1(10) . . . . ?
P5 N6 C6 C61' -97.4(14) . . . . ?
P6 N6 C6 C61' 62.2(14) . . . . ?
N4 P3 N11 C90 -42.9(7) . . . . ?
N3 P3 N11 C90 42.5(7) . . . . ?
P4 P3 N11 C90 -0.1(8) . . . . ?
P3 N11 C90 C91 -44.7(10) . . . . ?
P3 N11 C90 C99 137.7(6) . . . . ?
N11 C90 C91 C92 -175.4(6) . . . . ?
C99 C90 C91 C92 2.2(10) . . . . ?
C90 C91 C92 C93 -1.0(11) . . . . ?
C91 C92 C93 C94 -0.7(10) . . . . ?
C92 C93 C94 C95 -178.7(7) . . . . ?
C92 C93 C94 C99 1.2(10) . . . . ?
C93 C94 C95 C96 -178.0(8) . . . . ?
C99 C94 C95 C96 2.2(11) . . . . ?
C93 C94 C95 N12 3.3(11) . . . . ?
C99 C94 C95 N12 -176.5(7) . . . . ?
N12 C95 C96 C97 178.4(9) . . . . ?
C94 C95 C96 C97 -0.3(14) . . . . ?
C95 C96 C97 C98 -1.8(16) . . . . ?
C96 C97 C98 C99 1.8(14) . . . . ?
C97 C98 C99 C90 178.2(8) . . . . ?
C97 C98 C99 C94 0.1(12) . . . . ?
C91 C90 C99 C98 -179.6(7) . . . . ?
N11 C90 C99 C98 -2.0(10) . . . . ?
C91 C90 C99 C94 -1.6(10) . . . . ?
N11 C90 C99 C94 176.0(6) . . . . ?
C93 C94 C99 C98 178.1(7) . . . . ?
C95 C94 C99 C98 -2.1(10) . . . . ?
C93 C94 C99 C90 0.0(10) . . . . ?
C95 C94 C99 C90 179.8(6) . . . . ?
C96 C95 N12 P2 13.7(12) . . . . ?
C94 C95 N12 P2 -167.6(6) . . . . ?
N2 P2 N12 C95 -127.1(7) . . . . ?
N1 P2 N12 C95 149.6(7) . . . . ?
P1 P2 N12 C95 -168.5(6) . . . . ?
C6T C1T C2T C3T 0.0 . . . . ?
C7T C1T C2T C3T -179.6(12) . . . . ?
C1T C2T C3T C4T 0.0 . . . . ?
C2T C3T C4T C5T 0.0 . . . . ?
C3T C4T C5T C6T 0.0 . . . . ?
C4T C5T C6T C1T 0.0 . . . . ?
C2T C1T C6T C5T 0.0 . . . . ?
C7T C1T C6T C5T 179.6(12) . . . . ?
C6U C1U C2U C3U 8(4) . . . . ?
C7U C1U C2U C3U 175(3) . . . . ?
C1U C2U C3U C4U -8(5) . . . . ?
C2U C3U C4U C5U 7(6) . . . . ?
C3U C4U C5U C6U -7(6) . . . . ?
C2U C1U C6U C5U -7(4) . . . . ?
C7U C1U C6U C5U -173(3) . . . . ?
C4U C5U C6U C1U 7(6) . . . . ?
C6U' C1U' C2U' C3U' -4(4) . . . . ?
C7U' C1U' C2U' C3U' 166(3) . . . . ?
C1U' C2U' C3U' C4U' 7(4) . . . . ?
C2U' C3U' C4U' C5U' -1(4) . . . . ?
C3U' C4U' C5U' C6U' -8(4) . . . . ?
C2U' C1U' C6U' C5U' -3(3) . . . . ?
C7U' C1U' C6U' C5U' -174(2) . . . . ?
C4U' C5U' C6U' C1U' 9(4) . . . . ?
C7S C1S C2S C3S -167(3) . . . . ?
C6S C1S C2S C3S 0.0 . . . . ?
C1S C2S C3S C4S 0.0 . . . . ?
C2S C3S C4S C5S 0.0 . . . . ?
C3S C4S C5S C6S 0.0 . . . . ?
C4S C5S C6S C1S 0.0 . . . . ?
C7S C1S C6S C5S 167(3) . . . . ?
C2S C1S C6S C5S 0.0 . . . . ?
C7S' C1S' C2S' C3S' 168(5) . . . . ?
C6S' C1S' C2S' C3S' 0.0 . . . . ?
C1S' C2S' C3S' C4S' 0.0 . . . . ?
C2S' C3S' C4S' C5S' 0.0 . . . . ?
C3S' C4S' C5S' C6S' 0.0 . . . . ?
C4S' C5S' C6S' C1S' 0.0 . . . . ?
C7S' C1S' C6S' C5S' -168(5) . . . . ?
C2S' C1S' C6S' C5S' 0.0 . . . . ?

_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        23.00
_diffrn_measured_fraction_theta_full 0.960
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.074