Supplementary Material (ESI) for Dalton Transactions
This journal is © The Royal Society of Chemistry 2004

data_global

_publ_contact_author_email       HEY@RZ.UNI-LEIPZIG.DE

_publ_contact_author_name        'ProfD Evamarie Hey-Hawkins'
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_publ_contact_author_address     
;
Institut fur Anorganische Chemie
Fakultät fur Chemie und Mineralogie
Johannisallee 29
Leipzig
Sachsen
D-04103
GERMANY
;

_publ_section_title              
;
Self-assembly of novel macrocyclic aminomethylphosphines
with hydrophobic intramolecular cavities
;

loop_
_publ_author_name
'Evamarie Hey-Hawkins'
'Anna S. Balueva'
'Aidar T. Gubaydullin'
S.N.Ignat'eva
;
A.A.Karasik
;
'Roman M. Kuznetsov'
'Igor A. Litvinov'
'Peter Lonnecke'
'Oleg Sinyashin'

data_c771_fin
_database_code_depnum_ccdc_archive 'CCDC 218504'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C77 H97 N7 O3 P4 S2'
_chemical_formula_weight         1356.62

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Hexagonal
_symmetry_space_group_name_H-M   R-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   29.456(3)
_cell_length_b                   29.456(3)
_cell_length_c                   22.728(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     17078(4)
_cell_formula_units_Z            9
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    1200
_cell_measurement_theta_min      1.20
_cell_measurement_theta_max      26.37

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6516
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_type   SADABS
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      223(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  'CCD-Diffractometer (AXS Bruker)'
_diffrn_measurement_method       '\w Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33048
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.20
_diffrn_reflns_theta_max         26.37
_reflns_number_total             7756
_reflns_number_gt                5287
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (AXS-Bruker)'
_computing_cell_refinement       'SAINT (AXS-Bruker)'
_computing_data_reduction        'SAINT (AXS-Bruker)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (AXS-Bruker)'
_computing_publication_material  ?

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

_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^)+(0.1123P)^2^+14.0172P] 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    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7756
_refine_ls_number_parameters     436
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1819
_refine_ls_wR_factor_gt          0.1583
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.085
_refine_ls_shift/su_mean         0.007

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 0.56952(10) 0.11928(10) 0.76445(13) 0.0436(6) Uani 1 1 d . . .
C2 C 0.60856(11) 0.15173(11) 0.80558(14) 0.0514(7) Uani 1 1 d . . .
C3 C 0.64795(12) 0.20110(12) 0.78784(18) 0.0644(9) Uani 1 1 d . . .
H3 H 0.6738 0.2224 0.8153 0.077 Uiso 1 1 calc R . .
C4 C 0.65068(13) 0.22009(13) 0.7320(2) 0.0735(11) Uani 1 1 d . . .
C5 C 0.61252(13) 0.18858(13) 0.69298(18) 0.0682(10) Uani 1 1 d . . .
H5 H 0.6137 0.2011 0.6546 0.082 Uiso 1 1 calc R . .
C6 C 0.57189(12) 0.13864(12) 0.70760(15) 0.0548(7) Uani 1 1 d . . .
C7 C 0.35500(11) -0.15825(11) 0.79675(15) 0.0508(7) Uani 1 1 d . . .
C8 C 0.33023(12) -0.17911(12) 0.74251(17) 0.0604(8) Uani 1 1 d . . .
C9 C 0.29589(14) -0.23274(14) 0.7372(2) 0.0800(12) Uani 1 1 d . . .
H9 H 0.2799 -0.2460 0.7006 0.096 Uiso 1 1 calc R . .
C10 C 0.28450(15) -0.26666(15) 0.7825(3) 0.0870(13) Uani 1 1 d . . .
C11 C 0.30747(14) -0.24706(15) 0.8358(2) 0.0804(12) Uani 1 1 d . . .
H11 H 0.2997 -0.2702 0.8676 0.097 Uiso 1 1 calc R . .
C12 C 0.34292(12) -0.19246(13) 0.84461(17) 0.0626(9) Uani 1 1 d . . .
C13 C 0.53527(9) -0.05135(10) 0.81131(11) 0.0366(6) Uani 1 1 d . . .
C14 C 0.58543(10) -0.01217(11) 0.82777(12) 0.0420(6) Uani 1 1 d . . .
H14 H 0.6016 0.0198 0.8071 0.050 Uiso 1 1 calc R . .
C15 C 0.61162(10) -0.01951(11) 0.87377(12) 0.0447(6) Uani 1 1 d . . .
H15 H 0.6455 0.0074 0.8837 0.054 Uiso 1 1 calc R . .
C16 C 0.58885(11) -0.06574(11) 0.90547(12) 0.0448(6) Uani 1 1 d . . .
C17 C 0.53941(11) -0.10520(11) 0.88942(13) 0.0483(7) Uani 1 1 d . . .
H17 H 0.5236 -0.1370 0.9103 0.058 Uiso 1 1 calc R . .
C18 C 0.51280(10) -0.09848(10) 0.84289(13) 0.0442(6) Uani 1 1 d . . .
H18 H 0.4793 -0.1259 0.8325 0.053 Uiso 1 1 calc R . .
C19 C 0.40770(10) 0.01984(10) 0.86183(12) 0.0397(6) Uani 1 1 d . . .
C20 C 0.44140(10) 0.07032(10) 0.88413(12) 0.0399(6) Uani 1 1 d . . .
H20 H 0.4706 0.0940 0.8618 0.048 Uiso 1 1 calc R . .
C21 C 0.43242(10) 0.08567(10) 0.93803(12) 0.0413(6) Uani 1 1 d . . .
H21 H 0.4554 0.1197 0.9517 0.050 Uiso 1 1 calc R . .
C22 C 0.39004(11) 0.05172(11) 0.97243(12) 0.0443(6) Uani 1 1 d . . .
C23 C 0.35780(11) 0.00108(12) 0.95214(13) 0.0501(7) Uani 1 1 d . . .
H23 H 0.3294 -0.0227 0.9754 0.060 Uiso 1 1 calc R . .
C24 C 0.36665(11) -0.01497(11) 0.89854(13) 0.0473(7) Uani 1 1 d . . .
H24 H 0.3448 -0.0498 0.8864 0.057 Uiso 1 1 calc R . .
C25 C 0.45609(10) 0.04430(11) 0.76794(12) 0.0420(6) Uani 1 1 d . . .
H25A H 0.4572 0.0781 0.7694 0.050 Uiso 1 1 calc R . .
H25B H 0.4495 0.0320 0.7271 0.050 Uiso 1 1 calc R . .
C26 C 0.38206(10) -0.04664(10) 0.78230(13) 0.0453(6) Uani 1 1 d . . .
H26A H 0.3836 -0.0460 0.7392 0.054 Uiso 1 1 calc R . .
H26B H 0.3454 -0.0610 0.7940 0.054 Uiso 1 1 calc R . .
C27 C 0.45491(10) -0.08283(11) 0.75206(12) 0.0422(6) Uani 1 1 d . . .
H27A H 0.4526 -0.1169 0.7464 0.051 Uiso 1 1 calc R . .
H27B H 0.4446 -0.0735 0.7151 0.051 Uiso 1 1 calc R . .
C28 C 0.52850(10) 0.00803(10) 0.74004(11) 0.0384(6) Uani 1 1 d . . .
H28A H 0.5094 0.0051 0.7037 0.046 Uiso 1 1 calc R . .
H28B H 0.5656 0.0230 0.7300 0.046 Uiso 1 1 calc R . .
C29 C 0.60950(13) 0.13427(14) 0.86777(15) 0.0661(9) Uani 1 1 d . . .
H29A H 0.5799 0.0993 0.8738 0.099 Uiso 1 1 calc R . .
H29B H 0.6074 0.1584 0.8952 0.099 Uiso 1 1 calc R . .
H29C H 0.6418 0.1338 0.8743 0.099 Uiso 1 1 calc R . .
C30 C 0.69482(17) 0.27414(16) 0.7137(3) 0.1117(18) Uani 1 1 d . . .
H30A H 0.7180 0.2908 0.7469 0.168 Uiso 1 1 calc R . .
H30B H 0.6801 0.2955 0.7010 0.168 Uiso 1 1 calc R . .
H30C H 0.7144 0.2705 0.6816 0.168 Uiso 1 1 calc R . .
C31 C 0.53260(16) 0.10799(15) 0.65994(15) 0.0780(11) Uani 1 1 d . . .
H31A H 0.5418 0.1288 0.6243 0.117 Uiso 1 1 calc R . .
H31B H 0.4979 0.0997 0.6727 0.117 Uiso 1 1 calc R . .
H31C H 0.5329 0.0758 0.6523 0.117 Uiso 1 1 calc R . .
C32 C 0.33846(15) -0.14588(15) 0.68862(16) 0.0776(11) Uani 1 1 d . . .
H32A H 0.3632 -0.1095 0.6977 0.116 Uiso 1 1 calc R . .
H32B H 0.3053 -0.1493 0.6767 0.116 Uiso 1 1 calc R . .
H32C H 0.3522 -0.1575 0.6569 0.116 Uiso 1 1 calc R . .
C33 C 0.2474(2) -0.32555(16) 0.7764(3) 0.145(3) Uani 1 1 d . . .
H33A H 0.2343 -0.3335 0.7364 0.218 Uiso 1 1 calc R . .
H33B H 0.2183 -0.3366 0.8035 0.218 Uiso 1 1 calc R . .
H33C H 0.2661 -0.3440 0.7855 0.218 Uiso 1 1 calc R . .
C34 C 0.36639(16) -0.17429(18) 0.90417(19) 0.0925(14) Uani 1 1 d . . .
H34A H 0.3530 -0.2040 0.9307 0.139 Uiso 1 1 calc R . .
H34B H 0.3573 -0.1490 0.9190 0.139 Uiso 1 1 calc R . .
H34C H 0.4042 -0.1580 0.9015 0.139 Uiso 1 1 calc R . .
C35 C 0.13212(18) 0.75653(17) 0.7539(2) 0.0832(12) Uani 1 1 d . . .
H35 H 0.1078 0.7254 0.7729 0.100 Uiso 1 1 calc R . .
C36 C 0.21456(17) 0.83522(17) 0.7543(2) 0.0882(12) Uani 1 1 d . . .
H36A H 0.2449 0.8541 0.7796 0.132 Uiso 1 1 calc R . .
H36B H 0.1989 0.8568 0.7466 0.132 Uiso 1 1 calc R . .
H36C H 0.2253 0.8268 0.7175 0.132 Uiso 1 1 calc R . .
C37 C 0.1905(2) 0.7751(2) 0.83802(19) 0.0968(14) Uani 1 1 d . . .
H37A H 0.2245 0.8029 0.8508 0.145 Uiso 1 1 calc R . .
H37B H 0.1914 0.7428 0.8341 0.145 Uiso 1 1 calc R . .
H37C H 0.1642 0.7704 0.8668 0.145 Uiso 1 1 calc R . .
C38 C 0.5683(5) 0.0486(5) 0.9736(5) 0.263(16) Uani 0.50 1 d PD A -1
H38 H 0.5750 0.0378 0.9373 0.316 Uiso 0.50 1 calc PR A -1
C39 C 0.5035(9) 0.0231(10) 1.0552(7) 0.255(8) Uani 0.50 1 d PD A -1
H39A H 0.4661 -0.0010 1.0585 0.382 Uiso 0.50 1 calc PR A -1
H39B H 0.5107 0.0587 1.0610 0.382 Uiso 0.50 1 calc PR A -1
H39C H 0.5218 0.0147 1.0850 0.382 Uiso 0.50 1 calc PR A -1
C40 C 0.4867(7) -0.0266(8) 0.9651(8) 0.255(8) Uani 0.50 1 d PD A -1
H40A H 0.4530 -0.0456 0.9846 0.382 Uiso 0.50 1 calc PR A -1
H40B H 0.5018 -0.0491 0.9613 0.382 Uiso 0.50 1 calc PR A -1
H40C H 0.4821 -0.0157 0.9264 0.382 Uiso 0.50 1 calc PR A -1
N1 N 0.50910(8) -0.04398(8) 0.76457(10) 0.0384(5) Uani 1 1 d . . .
N2 N 0.41330(8) 0.00667(8) 0.80499(10) 0.0423(5) Uani 1 1 d . . .
N3 N 0.17775(12) 0.78874(12) 0.78221(13) 0.0652(8) Uani 1 1 d . . .
N4 N 0.5209(3) 0.0185(3) 0.9990(4) 0.088(3) Uani 0.50 1 d PD A -1
O1 O 0.12091(13) 0.76569(12) 0.70546(13) 0.0970(9) Uani 1 1 d . . .
O2 O 0.6037(5) 0.0900(4) 0.9958(4) 0.221(7) Uani 0.50 1 d PD A -1
P1 P 0.52105(3) 0.05349(3) 0.79220(3) 0.03766(19) Uani 1 1 d . . .
P2 P 0.40703(3) -0.08960(3) 0.81116(3) 0.0412(2) Uani 1 1 d . . .
S1 S 0.62531(3) -0.07492(4) 0.96228(3) 0.0564(2) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0390(14) 0.0375(14) 0.0571(17) -0.0010(12) 0.0025(12) 0.0213(12)
C2 0.0426(15) 0.0491(17) 0.069(2) -0.0112(14) -0.0041(14) 0.0282(14)
C3 0.0447(17) 0.0445(17) 0.101(3) -0.0120(18) -0.0060(17) 0.0198(14)
C4 0.0474(19) 0.0470(18) 0.125(3) 0.014(2) 0.004(2) 0.0224(16)
C5 0.063(2) 0.055(2) 0.090(3) 0.0275(19) 0.0100(19) 0.0325(18)
C6 0.0525(17) 0.0475(17) 0.067(2) 0.0099(15) 0.0045(15) 0.0271(15)
C7 0.0359(14) 0.0409(15) 0.076(2) 0.0038(14) 0.0063(14) 0.0195(12)
C8 0.0405(16) 0.0461(17) 0.087(2) -0.0114(17) -0.0017(16) 0.0160(14)
C9 0.053(2) 0.052(2) 0.122(4) -0.015(2) -0.007(2) 0.0160(17)
C10 0.054(2) 0.049(2) 0.151(4) 0.003(3) 0.006(3) 0.0201(18)
C11 0.052(2) 0.058(2) 0.134(4) 0.037(2) 0.024(2) 0.0295(18)
C12 0.0432(17) 0.060(2) 0.090(3) 0.0171(18) 0.0109(17) 0.0300(16)
C13 0.0338(13) 0.0380(13) 0.0436(14) 0.0008(11) 0.0050(11) 0.0221(11)
C14 0.0362(14) 0.0433(15) 0.0449(15) 0.0093(12) 0.0040(11) 0.0187(12)
C15 0.0339(14) 0.0533(16) 0.0461(15) 0.0044(13) 0.0021(12) 0.0211(13)
C16 0.0458(15) 0.0585(17) 0.0416(15) 0.0080(13) 0.0068(12) 0.0347(14)
C17 0.0499(16) 0.0448(15) 0.0581(18) 0.0150(13) 0.0133(14) 0.0297(14)
C18 0.0342(13) 0.0379(14) 0.0621(18) 0.0030(13) 0.0037(12) 0.0192(12)
C19 0.0353(13) 0.0392(14) 0.0521(16) 0.0020(12) 0.0030(11) 0.0243(12)
C20 0.0350(13) 0.0354(13) 0.0511(16) 0.0017(12) 0.0063(11) 0.0190(11)
C21 0.0436(15) 0.0399(14) 0.0477(15) -0.0014(12) -0.0028(12) 0.0263(12)
C22 0.0484(16) 0.0570(17) 0.0421(15) 0.0070(13) 0.0029(12) 0.0372(14)
C23 0.0445(16) 0.0522(17) 0.0572(18) 0.0170(14) 0.0114(13) 0.0269(14)
C24 0.0406(15) 0.0375(14) 0.0624(19) 0.0035(13) 0.0057(13) 0.0184(12)
C25 0.0420(14) 0.0451(15) 0.0452(15) -0.0002(12) 0.0014(12) 0.0265(12)
C26 0.0365(14) 0.0419(15) 0.0595(17) -0.0113(13) -0.0067(12) 0.0211(12)
C27 0.0363(14) 0.0429(15) 0.0490(16) -0.0075(12) -0.0031(12) 0.0208(12)
C28 0.0377(14) 0.0417(14) 0.0390(14) 0.0021(11) 0.0051(11) 0.0222(12)
C29 0.059(2) 0.070(2) 0.066(2) -0.0234(18) -0.0169(17) 0.0300(18)
C30 0.066(3) 0.058(2) 0.189(6) 0.033(3) 0.000(3) 0.014(2)
C31 0.099(3) 0.067(2) 0.051(2) 0.0149(17) -0.0070(19) 0.029(2)
C32 0.066(2) 0.071(2) 0.070(2) -0.0176(19) -0.0154(19) 0.0151(19)
C33 0.092(4) 0.046(2) 0.268(8) 0.000(4) -0.005(4) 0.013(2)
C34 0.073(3) 0.105(3) 0.092(3) 0.045(3) 0.020(2) 0.039(2)
C35 0.090(3) 0.072(3) 0.084(3) 0.015(2) 0.020(2) 0.038(2)
C36 0.085(3) 0.090(3) 0.094(3) 0.028(2) 0.016(2) 0.046(2)
C37 0.114(4) 0.122(4) 0.079(3) 0.035(3) 0.014(3) 0.078(3)
C38 0.60(5) 0.185(18) 0.050(7) 0.031(10) 0.064(16) 0.23(3)
C39 0.298(14) 0.51(2) 0.113(13) -0.193(14) -0.079(11) 0.321(16)
C40 0.298(14) 0.51(2) 0.113(13) -0.193(14) -0.079(11) 0.321(16)
N1 0.0317(11) 0.0384(11) 0.0468(12) 0.0013(10) 0.0013(9) 0.0189(9)
N2 0.0356(11) 0.0385(12) 0.0548(14) -0.0057(10) 0.0027(10) 0.0199(10)
N3 0.0729(19) 0.0700(18) 0.0641(18) 0.0227(15) 0.0137(15) 0.0442(17)
N4 0.143(9) 0.104(7) 0.052(4) 0.006(5) 0.000(6) 0.088(6)
O1 0.110(2) 0.103(2) 0.0709(18) 0.0134(16) -0.0089(16) 0.0477(19)
O2 0.316(16) 0.146(9) 0.099(7) -0.013(6) -0.009(8) 0.040(10)
P1 0.0358(4) 0.0407(4) 0.0382(4) -0.0004(3) 0.0015(3) 0.0204(3)
P2 0.0353(4) 0.0406(4) 0.0490(4) -0.0043(3) -0.0011(3) 0.0199(3)
S1 0.0683(5) 0.0874(6) 0.0418(4) 0.0080(4) 0.0059(3) 0.0602(5)

_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 C6 1.400(4) . ?
C1 C2 1.418(4) . ?
C1 P1 1.851(3) . ?
C2 C3 1.391(4) . ?
C2 C29 1.509(5) . ?
C3 C4 1.372(5) . ?
C4 C5 1.368(5) . ?
C4 C30 1.526(5) . ?
C5 C6 1.395(4) . ?
C6 C31 1.511(5) . ?
C7 C12 1.402(4) . ?
C7 C8 1.408(5) . ?
C7 P2 1.856(3) . ?
C8 C9 1.391(5) . ?
C8 C32 1.510(5) . ?
C9 C10 1.356(6) . ?
C10 C11 1.366(6) . ?
C10 C33 1.525(6) . ?
C11 C12 1.428(5) . ?
C12 C34 1.492(6) . ?
C13 N1 1.392(3) . ?
C13 C14 1.396(4) . ?
C13 C18 1.400(4) . ?
C14 C15 1.379(4) . ?
C15 C16 1.382(4) . ?
C16 C17 1.383(4) . ?
C16 S1 1.784(3) . ?
C17 C18 1.388(4) . ?
C19 N2 1.382(3) . ?
C19 C24 1.403(4) . ?
C19 C20 1.406(4) . ?
C20 C21 1.376(4) . ?
C21 C22 1.386(4) . ?
C22 C23 1.387(4) . ?
C22 S1 1.784(3) 10_657 ?
C23 C24 1.378(4) . ?
C25 N2 1.459(3) . ?
C25 P1 1.876(3) . ?
C26 N2 1.461(3) . ?
C26 P2 1.872(3) . ?
C27 N1 1.453(3) . ?
C27 P2 1.885(3) . ?
C28 N1 1.452(3) . ?
C28 P1 1.882(3) . ?
C35 O1 1.218(5) . ?
C35 N3 1.358(5) . ?
C36 N3 1.403(5) . ?
C37 N3 1.436(5) . ?
C38 O2 1.248(9) . ?
C38 N4 1.354(9) . ?
C39 N4 1.407(9) . ?
C40 N4 1.426(10) . ?
S1 C22 1.784(3) 10_657 ?

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
C6 C1 C2 118.4(3) . . ?
C6 C1 P1 126.6(2) . . ?
C2 C1 P1 115.0(2) . . ?
C3 C2 C1 119.0(3) . . ?
C3 C2 C29 118.7(3) . . ?
C1 C2 C29 122.3(3) . . ?
C4 C3 C2 122.8(3) . . ?
C5 C4 C3 117.6(3) . . ?
C5 C4 C30 120.9(4) . . ?
C3 C4 C30 121.6(4) . . ?
C4 C5 C6 122.8(3) . . ?
C5 C6 C1 119.4(3) . . ?
C5 C6 C31 117.1(3) . . ?
C1 C6 C31 123.4(3) . . ?
C12 C7 C8 118.4(3) . . ?
C12 C7 P2 114.9(3) . . ?
C8 C7 P2 126.5(2) . . ?
C9 C8 C7 119.7(4) . . ?
C9 C8 C32 117.1(3) . . ?
C7 C8 C32 123.2(3) . . ?
C10 C9 C8 122.8(4) . . ?
C9 C10 C11 118.3(4) . . ?
C9 C10 C33 122.8(5) . . ?
C11 C10 C33 118.9(5) . . ?
C10 C11 C12 121.9(4) . . ?
C7 C12 C11 118.7(4) . . ?
C7 C12 C34 122.7(3) . . ?
C11 C12 C34 118.6(4) . . ?
N1 C13 C14 121.0(2) . . ?
N1 C13 C18 121.4(2) . . ?
C14 C13 C18 117.5(2) . . ?
C15 C14 C13 121.1(3) . . ?
C16 C15 C14 121.0(3) . . ?
C15 C16 C17 118.6(3) . . ?
C15 C16 S1 119.6(2) . . ?
C17 C16 S1 121.6(2) . . ?
C16 C17 C18 120.9(3) . . ?
C17 C18 C13 120.7(3) . . ?
N2 C19 C24 122.1(2) . . ?
N2 C19 C20 120.9(2) . . ?
C24 C19 C20 116.9(3) . . ?
C21 C20 C19 121.2(2) . . ?
C20 C21 C22 121.1(3) . . ?
C21 C22 C23 118.3(3) . . ?
C21 C22 S1 120.2(2) . 10_657 ?
C23 C22 S1 121.4(2) . 10_657 ?
C24 C23 C22 121.2(3) . . ?
C23 C24 C19 121.1(3) . . ?
N2 C25 P1 111.79(18) . . ?
N2 C26 P2 110.72(18) . . ?
N1 C27 P2 114.40(18) . . ?
N1 C28 P1 112.61(17) . . ?
O1 C35 N3 123.8(4) . . ?
O2 C38 N4 123.6(12) . . ?
C13 N1 C28 120.1(2) . . ?
C13 N1 C27 120.2(2) . . ?
C28 N1 C27 117.0(2) . . ?
C19 N2 C26 122.2(2) . . ?
C19 N2 C25 120.3(2) . . ?
C26 N2 C25 117.0(2) . . ?
C35 N3 C36 118.7(3) . . ?
C35 N3 C37 121.9(3) . . ?
C36 N3 C37 119.3(4) . . ?
C38 N4 C39 129.0(11) . . ?
C38 N4 C40 113.4(10) . . ?
C39 N4 C40 117.3(11) . . ?
C1 P1 C25 104.36(12) . . ?
C1 P1 C28 103.12(12) . . ?
C25 P1 C28 100.70(12) . . ?
C7 P2 C26 106.57(13) . . ?
C7 P2 C27 98.98(13) . . ?
C26 P2 C27 101.83(13) . . ?
C22 S1 C16 104.88(12) 10_657 . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.086

data_BALUEVA5
_database_code_depnum_ccdc_archive 'CCDC 218505'

_audit_creation_date             6-05-02
_audit_creation_method           from_MolEN_master_file_using_cif_in
_audit_update_record             
; ?
;

_publ_section_experimental       
;
Backgrounds were obtained from analysis of the scan profile
(Blessing, Coppens_& Becker, 1974)
;

_publ_section_references         
;
Blessing, R.H., Coppens, P. & Becker, P. (1974). J. Appl. Cryst., 7, 488-492.

Burla, M.C., Camalli, M., Cascarano, G.,Giacovazzo, C., Polidori, G.,
Spagna, R. &Viterbo, D. (1989).  SIR.  J. Appl. Cryst. 22, 389-393.

Enraf-Nonius, CAD4 Operations Manual, Delft, 1977.

Fair, C.K. (1990).  MolEN, An Interactive Intelligent System for Crystal
Structure Analysis, User Manual, Enraf -  Nonius, Delft, The Netherlands.

International Tables for X-Ray Crystallography, Vol. IV, The Kynoch Press,
Birmingham, England, 1974

Johnson, C.K. (1976). ORTEP. Report ORNL-5138.  Oak Ridge National Laboratory,
Tennessee, USA.

;

# 5. CRYSTAL DATA

_chemical_compound_source        ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_chemical_name_systematic        
;
?
;
_chemical_formula_sum            'C72 H88 N8 O4 P4 S2'
_chemical_formula_structural     ?
_chemical_formula_weight         1317.58
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_h-m   'P 1 21/c 1 '

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

_cell_length_a                   9.983(1)
_cell_length_b                   22.972(4)
_cell_length_c                   15.777(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.94(1)
_cell_angle_gamma                90.00
_cell_volume                     3591.84
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      12
_cell_measurement_theta_max      18
_cell_formula_units_z            2.00
_exptl_crystal_density_diffrn    1.22
_exptl_crystal_density_method    ?
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.208
_cell_measurement_temperature    294
_exptl_crystal_F_000             1400

# 6. DATA COLLECTION

_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \w
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.0000
_exptl_absorpt_correction_T_max  0.0000
_diffrn_reflns_number            7442
_reflns_number_total             2569
_reflns_number_observed          2543
_reflns_observed_criterion       >3.0\s(I)
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_theta_max         22.77
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         3
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0.00

# 7. REFINEMENT DATA

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_obs          0.053
_refine_ls_wR_factor_obs         0.062
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         2543
_refine_ls_number_parameters     393
_refine_ls_goodness_of_fit_obs   1.688
_refine_ls_weighting_details     '4Fo^ 2^/ (\s^2^(Fo^2^) + 0.0016 Fo^4^)'
_refine_ls_shift/esd_max         0.027
_refine_diff_density_max         0.4701
_refine_diff_density_min         0.0000
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       0.00E+00
_atom_type_scat_source           International_Tables_for_Xray_Crystallography

# 8. COMPUTING DATA

_computing_data_collection       CAD4_(Enraf-Nonius,_1977)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1977)
_computing_data_reduction        process_MolEN_(Fair,_1990)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_computing_structure_refinement  LSFM_MolEN_(Fair,_1990)
_computing_molecular_graphics    ORTEP_(Johnson,_1976)
_computing_publication_material  BTABLE_PTABLE_CIF_IN_MolEN_(Fair,_1990)
_refine_ls_abs_structure_details 
;
?
;

# 9. ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
S1 S Uani -0.1506(2) -0.14186(8) 0.71470(10) 1.000 0.0754(8) . .
P3 P Uani -0.3087(2) 0.14567(8) 0.89450(10) 1.000 0.0568(6) . .
P7 P Uani 0.0350(2) 0.15519(8) 0.80950(10) 1.000 0.0597(6) . .
N1 N Uani -0.2189(5) 0.1166(2) 0.7369(3) 1.000 0.0554(19) . .
N5 N Uani -0.0824(5) 0.2177(2) 0.9362(3) 1.000 0.058(2) . .
C2 C Uani -0.3301(7) 0.1409(3) 0.7746(4) 1.000 0.065(3) . .
C4 C Uani -0.2275(7) 0.2186(3) 0.9115(4) 1.000 0.062(3) . .
C6 C Uani 0.0021(7) 0.2233(3) 0.8675(4) 1.000 0.066(3) . .
C8 C Uani -0.1111(6) 0.1556(3) 0.7231(4) 1.000 0.059(3) . .
C9 C Uani -0.2052(6) 0.0564(3) 0.7342(4) 1.000 0.050(2) . .
C10 C Uani -0.2970(7) 0.0172(3) 0.7622(4) 1.000 0.062(3) . .
C11 C Uani -0.2795(7) -0.0416(3) 0.7549(4) 1.000 0.066(3) . .
C12 C Uani -0.1705(7) -0.0652(3) 0.7209(4) 1.000 0.060(3) . .
C13 C Uani -0.0792(6) -0.0269(3) 0.6947(4) 1.000 0.062(3) . .
C14 C Uani -0.0945(6) 0.0329(2) 0.7002(4) 1.000 0.056(3) . .
C15 C Uani -0.0325(6) 0.1973(2) 1.0155(4) 1.000 0.050(3) . .
C16 C Uani 0.1047(7) 0.1826(3) 1.0335(4) 1.000 0.061(3) . .
C17 C Uani 0.1570(6) 0.1650(2) 1.1130(4) 1.000 0.061(3) . .
C18 C Uani 0.0792(7) 0.1610(2) 1.1786(4) 1.000 0.055(3) . .
C19 C Uani -0.0556(7) 0.1740(3) 1.1620(4) 1.000 0.063(3) . .
C20 C Uani -0.1106(6) 0.1921(3) 1.0827(4) 1.000 0.057(3) . .
C21 C Uani -0.4843(6) 0.1678(3) 0.9078(4) 1.000 0.074(3) . .
C22 C Uani -0.4972(7) 0.1865(3) 0.9983(5) 1.000 0.070(3) . .
C23 C Uani -0.4630(7) 0.1482(3) 1.0646(4) 1.000 0.086(3) . .
C24 C Uani -0.4655(8) 0.1640(4) 1.1477(5) 1.000 0.115(4) . .
C25 C Uani -0.5032(8) 0.2188(4) 1.1639(6) 1.000 0.142(4) . .
C26 C Uani -0.5395(7) 0.2592(3) 1.1016(5) 1.000 0.128(4) . .
C27 C Uani -0.5355(7) 0.2414(3) 1.0155(5) 1.000 0.107(4) . .
C28 C Uani 0.1605(7) 0.1874(3) 0.7469(4) 1.000 0.073(3) . .
C29 C Uani 0.1903(6) 0.1473(3) 0.6763(4) 1.000 0.067(3) . .
C30 C Uani 0.1436(8) 0.1576(3) 0.5918(4) 1.000 0.092(3) . .
C31 C Uani 0.1634(8) 0.1178(4) 0.5277(4) 1.000 0.122(4) . .
C32 C Uani 0.2370(9) 0.0674(4) 0.5495(5) 1.000 0.129(4) . .
C33 C Uani 0.2881(9) 0.0566(3) 0.6326(5) 1.000 0.118(4) . .
C34 C Uani 0.2649(7) 0.0967(3) 0.6953(4) 1.000 0.081(3) . .
O38 O Uiso 0.4178(7) 0.0167(3) 0.8685(5) 1.000 0.197(3) . .
N35 N Uani 0.2427(6) -0.0022(2) 0.9181(4) 1.000 0.085(3) . .
C36 C Uani 0.2760(10) 0.0279(4) 0.9919(6) 1.000 0.150(5) . .
C37 C Uani 0.1050(10) -0.0254(4) 0.9117(7) 1.000 0.160(5) . .
C38 C Uani 0.319(2) -0.0145(4) 0.8473(6) 1.000 0.226(7) . .
O42 O Uiso 0.2696(8) -0.1264(3) 0.6687(5) 1.000 0.226(4) . .
N39 N Uani 0.3380(7) -0.1080(3) 0.5566(4) 1.000 0.119(3) . .
C40 C Uiso 0.327(2) -0.1123(9) 0.4680(10) 1.000 0.161(9) . .
C40A C Uiso 0.412(2) -0.1185(9) 0.6400(10) 1.000 0.190(10) . .
C41 C Uiso 0.483(2) -0.0970(7) 0.5930(10) 1.000 0.131(7) . .
C41A C Uiso 0.410(2) -0.0828(8) 0.4830(10) 1.000 0.140(8) . .
C42 C Uiso 0.216(2) -0.1170(9) 0.5810(10) 1.000 0.181(9) . .
C42A C Uiso 0.198(2) -0.1203(9) 0.5080(10) 1.000 0.181(9) . .
H10 H Uiso -0.37290 0.03160 0.78700 1.000 0.0811 calc .
H11 H Uiso -0.34500 -0.06720 0.77470 1.000 0.0863 calc .
H13 H Uiso 0.00000 -0.04180 0.67340 1.000 0.0799 calc .
H14 H Uiso -0.02990 0.05830 0.67960 1.000 0.0751 calc .
H16 H Uiso 0.16200 0.18480 0.98890 1.000 0.0801 calc .
H17 H Uiso 0.25020 0.15560 1.12350 1.000 0.0801 calc .
H19 H Uiso -0.11220 0.17040 1.20640 1.000 0.0832 calc .
H20 H Uiso -0.20450 0.20140 1.07290 1.000 0.0750 calc .
H21 H Uiso -0.34880 0.17910 0.75090 1.000 0.0769 calc .
H22 H Uiso -0.40840 0.11700 0.75620 1.000 0.0769 calc .
H23 H Uiso -0.43560 0.10960 1.05200 1.000 0.1149 calc .
H24 H Uiso -0.44080 0.13810 1.19440 1.000 0.1503 calc .
H25 H Uiso -0.50880 0.23000 1.22000 1.000 0.1964 calc .
H26 H Uiso -0.56250 0.29800 1.11670 1.000 0.1760 calc .
H27 H Uiso -0.56070 0.26850 0.97020 1.000 0.1409 calc .
H30 H Uiso 0.08740 0.19210 0.57770 1.000 0.1252 calc .
H31 H Uiso 0.12830 0.12460 0.46960 1.000 0.1667 calc .
H32 H Uiso 0.25250 0.03970 0.50660 1.000 0.1721 calc .
H33 H Uiso 0.33960 0.02180 0.64660 1.000 0.1529 calc .
H34 H Uiso 0.30160 0.08900 0.75330 1.000 0.1041 calc .
H41 H Uiso -0.26930 0.23790 0.95550 1.000 0.0770 calc .
H42 H Uiso -0.24800 0.24030 0.85970 1.000 0.0770 calc .
H61 H Uiso -0.03670 0.25070 0.82700 1.000 0.0809 calc .
H62 H Uiso 0.08820 0.23790 0.89270 1.000 0.0809 calc .
H81 H Uiso -0.07980 0.14510 0.66940 1.000 0.0730 calc .
H82 H Uiso -0.14700 0.19460 0.71610 1.000 0.0730 calc .
H211 H Uiso -0.54270 0.13590 0.89390 1.000 0.0958 calc .
H212 H Uiso -0.50930 0.19950 0.87060 1.000 0.0958 calc .
H281 H Uiso 0.24070 0.19520 0.78260 1.000 0.0952 calc .
H282 H Uiso 0.12480 0.22280 0.72140 1.000 0.0952 calc .
H38 H Uiso 0.29920 -0.03950 0.79840 1.000 0.2997 calc .
H361 H Uiso 0.36530 0.04210 0.99260 1.000 0.2001 calc .
H362 H Uiso 0.21530 0.05950 0.99350 1.000 0.2001 calc .
H363 H Uiso 0.27010 0.00280 1.03840 1.000 0.2001 calc .
H371 H Uiso 0.08690 -0.04560 0.86010 1.000 0.2138 calc .
H372 H Uiso 0.09880 -0.05050 0.95880 1.000 0.2138 calc .
H373 H Uiso 0.04410 0.00620 0.91380 1.000 0.2138 calc .

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
S1 0.110(2) 0.0540(10) 0.0590(10) -0.0130(10) -0.0070(10) 0.0010(10)
P3 0.0530(10) 0.0540(10) 0.0620(10) -0.0030(10) -0.0010(10) 0.0040(10)
P7 0.0720(10) 0.0500(10) 0.0560(10) 0.0070(10) 0.0010(10) -0.0080(10)
N1 0.051(3) 0.053(3) 0.064(4) -0.007(3) 0.014(3) 0.006(3)
N5 0.046(3) 0.064(4) 0.064(4) -0.005(3) 0.005(3) -0.009(3)
C2 0.075(5) 0.046(4) 0.069(5) -0.004(4) -0.013(4) 0.000(4)
C4 0.073(5) 0.050(4) 0.060(5) 0.000(4) -0.004(4) 0.003(4)
C6 0.078(5) 0.055(4) 0.063(5) 0.010(4) 0.001(5) -0.011(5)
C8 0.062(5) 0.061(4) 0.055(4) 0.009(4) 0.007(4) -0.005(4)
C9 0.047(4) 0.053(4) 0.050(4) -0.010(4) 0.004(4) 0.009(4)
C10 0.068(5) 0.065(5) 0.054(5) -0.007(4) 0.011(4) -0.017(4)
C11 0.092(6) 0.041(4) 0.063(5) 0.006(4) -0.002(5) -0.018(5)
C12 0.072(5) 0.057(4) 0.048(4) -0.008(4) -0.001(4) 0.011(4)
C13 0.046(4) 0.081(5) 0.061(5) -0.001(4) 0.016(4) -0.005(4)
C14 0.058(4) 0.035(4) 0.078(5) -0.001(4) 0.016(4) -0.018(4)
C15 0.051(5) 0.048(4) 0.047(4) -0.005(4) -0.008(4) -0.006(4)
C16 0.064(5) 0.073(5) 0.047(4) 0.010(4) 0.010(4) -0.010(4)
C17 0.050(4) 0.052(4) 0.084(5) -0.009(4) 0.018(4) -0.009(4)
C18 0.069(5) 0.039(4) 0.054(4) -0.015(4) -0.007(4) -0.002(4)
C19 0.070(5) 0.060(5) 0.059(5) -0.019(4) 0.012(4) -0.011(4)
C20 0.047(5) 0.063(4) 0.061(5) -0.008(4) 0.012(4) -0.010(4)
C21 0.039(5) 0.084(6) 0.097(6) -0.001(5) 0.000(4) 0.008(4)
C22 0.047(4) 0.073(5) 0.092(5) -0.019(5) 0.021(4) 0.002(4)
C23 0.071(5) 0.098(6) 0.091(6) -0.013(5) 0.020(5) -0.006(6)
C24 0.081(6) 0.198(9) 0.070(5) -0.028(6) 0.026(5) -0.039(6)
C25 0.103(6) 0.153(7) 0.178(8) -0.102(6) 0.058(6) -0.054(6)
C26 0.080(6) 0.112(6) 0.204(8) -0.082(6) 0.065(6) -0.039(5)
C27 0.065(5) 0.099(6) 0.162(8) -0.035(6) 0.036(5) 0.002(5)
C28 0.074(5) 0.066(5) 0.079(5) -0.007(4) 0.008(5) -0.010(5)
C29 0.061(5) 0.063(4) 0.078(5) 0.025(4) 0.011(4) -0.003(5)
C30 0.110(6) 0.107(6) 0.061(5) 0.020(5) 0.022(5) 0.002(6)
C31 0.131(7) 0.185(9) 0.054(5) 0.023(6) 0.028(5) -0.005(7)
C32 0.131(7) 0.148(7) 0.114(7) -0.040(6) 0.045(6) 0.003(7)
C33 0.127(7) 0.099(6) 0.130(7) -0.005(6) 0.029(6) 0.013(6)
C34 0.077(5) 0.100(6) 0.069(5) 0.011(5) 0.018(5) 0.001(5)
N35 0.092(5) 0.080(4) 0.079(4) 0.005(4) -0.016(4) -0.008(4)
C36 0.163(9) 0.137(8) 0.131(8) -0.030(7) -0.069(7) -0.021(8)
C37 0.157(9) 0.138(8) 0.180(10) 0.008(8) -0.011(9) -0.028(8)
C38 0.46(2) 0.099(7) 0.093(7) 0.024(6) -0.090(10) 0.020(10)
N39 0.135(6) 0.117(5) 0.103(5) -0.018(5) 0.008(5) 0.016(5)

#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
Bond distances, angles etc. have been calculated using the
rounded fractional coordinates. All esds are estimated
from the variances of the (full) variance-covariance matrix.
The cell esds are taken into account in the estimation of
distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C12 1.776(7) . . yes
S1 C18 1.812(6) . 3_557 yes
P3 C2 1.885(6) . . yes
P3 C4 1.868(7) . . yes
P3 C21 1.858(6) . . yes
P7 C6 1.859(7) . . yes
P7 C8 1.889(6) . . yes
P7 C28 1.831(7) . . yes
O38 C38 1.237(18) . . yes
O42 C42 1.447(18) . . yes
O42 C40A 1.55(2) . . yes
N1 C9 1.391(8) . . yes
N1 C8 1.434(8) . . yes
N1 C2 1.427(8) . . yes
N5 C15 1.379(8) . . yes
N5 C4 1.460(9) . . yes
N5 C6 1.447(8) . . yes
N35 C38 1.444(16) . . yes
N35 C36 1.365(11) . . yes
N35 C37 1.468(12) . . yes
N39 C41 1.52(2) . . yes
N39 C40 1.394(17) . . yes
N39 C41A 1.541(19) . . yes
N39 C40A 1.460(18) . . yes
N39 C42A 1.55(2) . . yes
N39 C42 1.33(2) . . yes
C9 C14 1.387(9) . . no
C9 C10 1.389(9) . . no
C10 C11 1.368(10) . . no
C11 C12 1.374(10) . . no
C12 C13 1.362(9) . . no
C13 C14 1.386(8) . . no
C15 C20 1.385(9) . . no
C15 C16 1.410(9) . . no
C16 C17 1.368(9) . . no
C17 C18 1.360(9) . . no
C18 C19 1.377(10) . . no
C19 C20 1.377(9) . . no
C21 C22 1.509(10) . . no
C22 C23 1.382(10) . . no
C22 C27 1.354(10) . . no
C23 C24 1.363(10) . . no
C24 C25 1.346(13) . . no
C25 C26 1.373(12) . . no
C26 C27 1.423(11) . . no
C28 C29 1.499(9) . . no
C29 C30 1.386(9) . . no
C29 C34 1.396(10) . . no
C30 C31 1.393(10) . . no
C31 C32 1.395(13) . . no
C32 C33 1.379(11) . . no
C33 C34 1.389(10) . . no
C2 H22 0.9743 . . no
C2 H21 0.9644 . . no
C4 H41 0.9556 . . no
C4 H42 0.9609 . . no
C6 H61 0.9501 . . no
C6 H62 0.9685 . . no
C8 H82 0.9670 . . no
C8 H81 0.9638 . . no
C10 H10 0.9480 . . no
C11 H11 0.9559 . . no
C13 H13 0.9543 . . no
C14 H14 0.9517 . . no
C16 H16 0.9534 . . no
C17 H17 0.9526 . . no
C19 H19 0.9484 . . no
C20 H20 0.9581 . . no
C21 H211 0.9478 . . no
C21 H212 0.9521 . . no
C23 H23 0.9550 . . no
C24 H24 0.9590 . . no
C25 H25 0.9290 . . no
C26 H26 0.9567 . . no
C27 H27 0.9613 . . no
C28 H281 0.9466 . . no
C28 H282 0.9593 . . no
C30 H30 0.9830 . . no
C31 H31 0.9593 . . no
C32 H32 0.9533 . . no
C33 H33 0.9636 . . no
C34 H34 0.9658 . . no
C36 H362 0.9476 . . no
C36 H363 0.9398 . . no
C36 H361 0.9483 . . no
C37 H371 0.9381 . . no
C37 H373 0.9497 . . no
C37 H372 0.9477 . . no
C38 H38 0.9655 . . no
C40 C41A 1.08(3) . . no
C40 C42A 1.50(3) . . no
C40A C41 1.19(3) . . no
C42 C42A 1.15(2) . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 S1 C18 103.0(10) . . 3_557 yes
C2 P3 C4 101.4(10) . . . yes
C2 P3 C21 96.9(10) . . . yes
C4 P3 C21 98.0(10) . . . yes
C6 P7 C8 100.8(10) . . . yes
C6 P7 C28 95.2(10) . . . yes
C8 P7 C28 97.4(10) . . . yes
C40A O42 C42 87.8(15) . . . yes
C2 N1 C8 116.6(11) . . . yes
C2 N1 C9 119.0(11) . . . yes
C8 N1 C9 122.6(11) . . . yes
C4 N5 C6 116.0(11) . . . yes
C4 N5 C15 120.1(11) . . . yes
C6 N5 C15 121.7(11) . . . yes
C37 N35 C38 116.2(13) . . . yes
C36 N35 C38 131.1(13) . . . yes
C36 N35 C37 112.7(12) . . . yes
C40 N39 C42 107.5(15) . . . yes
C40 N39 C41A 42.7(15) . . . yes
C40A N39 C41A 120.6(15) . . . yes
C40 N39 C42A 61.2(15) . . . yes
C40A N39 C41 46.8(14) . . . yes
C41 N39 C41A 73.8(14) . . . yes
C41 N39 C42 141.2(14) . . . yes
C41 N39 C42A 172.4(14) . . . yes
C41A N39 C42 142.1(15) . . . yes
C41A N39 C42A 99.4(14) . . . yes
C40A N39 C42 96.1(15) . . . yes
C40A N39 C42A 139.6(15) . . . yes
C40 N39 C41 111.2(15) . . . yes
C40 N39 C40A 150.6(16) . . . yes
C42 N39 C42A 46.3(14) . . . yes
P3 C2 N1 115.4(11) . . . yes
P3 C4 N5 115.4(11) . . . yes
P7 C6 N5 116.1(11) . . . yes
P7 C8 N1 115.0(11) . . . yes
N1 C9 C10 124.4(12) . . . yes
C10 C9 C14 116.7(12) . . . no
N1 C9 C14 118.9(11) . . . yes
C9 C10 C11 121.2(12) . . . no
C10 C11 C12 122.4(12) . . . no
S1 C12 C13 122.8(11) . . . yes
C11 C12 C13 116.5(12) . . . no
S1 C12 C11 120.7(11) . . . yes
C12 C13 C14 122.7(12) . . . no
C9 C14 C13 120.5(11) . . . no
N5 C15 C16 121.0(11) . . . yes
N5 C15 C20 123.0(11) . . . yes
C16 C15 C20 116.0(11) . . . no
C15 C16 C17 121.7(12) . . . no
C16 C17 C18 121.6(12) . . . no
S1 C18 C17 121.5(11) 3_557 . . yes
S1 C18 C19 120.7(11) 3_557 . . yes
C17 C18 C19 117.7(12) . . . no
C18 C19 C20 121.8(12) . . . no
C15 C20 C19 121.2(12) . . . no
P3 C21 C22 111.1(11) . . . yes
C21 C22 C23 119.7(12) . . . no
C23 C22 C27 119.6(12) . . . no
C21 C22 C27 120.6(12) . . . no
C22 C23 C24 122.0(12) . . . no
C23 C24 C25 117.7(13) . . . no
C24 C25 C26 1237(13) . . . no
C25 C26 C27 117.2(12) . . . no
C22 C27 C26 119.7(12) . . . no
P7 C28 C29 110.7(11) . . . yes
C28 C29 C30 122.5(12) . . . no
C28 C29 C34 119.7(11) . . . no
C30 C29 C34 117.8(12) . . . no
C29 C30 C31 121.8(12) . . . no
C30 C31 C32 118.5(12) . . . no
C31 C32 C33 121.1(12) . . . no
C32 C33 C34 119.0(12) . . . no
C29 C34 C33 121.6(12) . . . no
P3 C2 H21 109.47 . . . no
P3 C2 H22 109.58 . . . no
N1 C2 H21 108.78 . . . no
H21 C2 H22 106.29 . . . no
N1 C2 H22 106.87 . . . no
H41 C4 H42 107.87 . . . no
P3 C4 H41 107.73 . . . no
N5 C4 H42 110.58 . . . no
N5 C4 H41 108.00 . . . no
P3 C4 H42 107.01 . . . no
P7 C6 H62 107.38 . . . no
N5 C6 H61 109.51 . . . no
P7 C6 H61 107.88 . . . no
H61 C6 H62 109.18 . . . no
N5 C6 H62 106.57 . . . no
N1 C8 H81 107.12 . . . no
P7 C8 H82 109.63 . . . no
N1 C8 H82 108.73 . . . no
H81 C8 H82 106.37 . . . no
P7 C8 H81 109.65 . . . no
C11 C10 H10 119.59 . . . no
C9 C10 H10 119.16 . . . no
C12 C11 H11 118.79 . . . no
C10 C11 H11 118.82 . . . no
C12 C13 H13 118.72 . . . no
C14 C13 H13 118.58 . . . no
C9 C14 H14 119.28 . . . no
C13 C14 H14 120.22 . . . no
C17 C16 H16 119.42 . . . no
C15 C16 H16 118.92 . . . no
C16 C17 H17 119.90 . . . no
C18 C17 H17 118.51 . . . no
C20 C19 H19 119.05 . . . no
C18 C19 H19 119.12 . . . no
C19 C20 H20 120.29 . . . no
C15 C20 H20 118.47 . . . no
H211 C21 H212 109.48 . . . no
P3 C21 H211 109.09 . . . no
C22 C21 H212 108.82 . . . no
C22 C21 H211 109.13 . . . no
P3 C21 H212 109.22 . . . no
C22 C23 H23 119.15 . . . no
C24 C23 H23 118.81 . . . no
C23 C24 H24 123.00 . . . no
C25 C24 H24 119.27 . . . no
C24 C25 H25 119.06 . . . no
C26 C25 H25 117.21 . . . no
C27 C26 H26 122.46 . . . no
C25 C26 H26 120.25 . . . no
C26 C27 H27 119.49 . . . no
C22 C27 H27 120.79 . . . no
P7 C28 H281 109.84 . . . no
H281 C28 H282 110.07 . . . no
P7 C28 H282 108.89 . . . no
C29 C28 H282 107.65 . . . no
C29 C28 H281 109.71 . . . no
C29 C30 H30 118.82 . . . no
C31 C30 H30 119.07 . . . no
C30 C31 H31 121.44 . . . no
C32 C31 H31 120.07 . . . no
C33 C32 H32 118.92 . . . no
C31 C32 H32 119.96 . . . no
C32 C33 H33 120.19 . . . no
C34 C33 H33 120.78 . . . no
C29 C34 H34 119.80 . . . no
C33 C34 H34 118.58 . . . no
O38 C38 N35 98.5(12) . . . yes
N35 C36 H362 108.14 . . . no
N35 C36 H363 109.00 . . . no
H361 C36 H362 109.83 . . . no
H361 C36 H363 109.73 . . . no
H362 C36 H363 110.90 . . . no
N35 C36 H361 109.21 . . . no
N35 C37 H371 109.47 . . . no
N35 C37 H373 108.57 . . . no
H371 C37 H372 110.92 . . . no
H371 C37 H373 110.03 . . . no
H372 C37 H373 110.07 . . . no
N35 C37 H372 107.72 . . . no
O38 C38 H38 130.67 . . . no
N35 C38 H38 130.84 . . . no
N39 C40 C41A 75.9(17) . . . yes
N39 C40 C42A 64.5(14) . . . yes
C41A C40 C42A 131(2) . . . no
O42 C40A N39 83.6(15) . . . yes
O42 C40A C41 149(2) . . . yes
N39 C40A C41 69.3(16) . . . yes
N39 C41 C40A 63.9(16) . . . yes
N39 C41A C40 61.4(16) . . . yes
O42 C42 N39 92.4(16) . . . yes
O42 C42 C42A 162(2) . . . yes
N39 C42 C42A 76.8(18) . . . yes
N39 C42A C40 54.3(14) . . . yes
N39 C42A C42 56.9(16) . . . yes
C40 C42A C42 111(2) . . . no

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
C18 S1 C12 C11 -81.0(12) 3_557 . . . no
C18 S1 C12 C13 97.5(12) 3_557 . . . no
C12 S1 C18 C17 78.3(11) . . 3_557 3_557 no
C12 S1 C18 C19 -104.0(11) . . 3_557 3_557 no
C4 P3 C2 N1 88.8(11) . . . . no
C21 P3 C2 N1 -171.6(11) . . . . no
C2 P3 C4 N5 -102.2(11) . . . . no
C21 P3 C4 N5 159.1(11) . . . . no
C2 P3 C21 C22 -169.5(11) . . . . no
C4 P3 C21 C22 -66.9(11) . . . . no
C8 P7 C6 N5 89.4(11) . . . . no
C28 P7 C6 N5 -172.0(11) . . . . no
C6 P7 C8 N1 -102.8(11) . . . . no
C28 P7 C8 N1 160.4(11) . . . . no
C6 P7 C28 C29 -167.5(11) . . . . no
C8 P7 C28 C29 -65.8(11) . . . . no
C40A O42 C42 N39 -2.2(16) . . . . no
C42 O42 C40A N39 2.0(15) . . . . no
C42 O42 C40A C41 30(4) . . . . no
C9 N1 C2 P3 81.2(12) . . . . no
C2 N1 C9 C10 3.4(13) . . . . no
C2 N1 C8 P7 96.2(11) . . . . no
C9 N1 C8 P7 -68.4(12) . . . . no
C8 N1 C2 P3 -84.0(12) . . . . no
C8 N1 C9 C14 -13.5(13) . . . . no
C2 N1 C9 C14 -177.8(11) . . . . no
C8 N1 C9 C10 167.6(12) . . . . no
C6 N5 C4 P3 94.4(11) . . . . no
C15 N5 C6 P7 79.7(12) . . . . no
C15 N5 C4 P3 -69.1(12) . . . . no
C4 N5 C6 P7 -83.5(12) . . . . no
C6 N5 C15 C20 179.3(11) . . . . no
C6 N5 C15 C16 1.9(13) . . . . no
C4 N5 C15 C16 164.4(11) . . . . no
C4 N5 C15 C20 -18.2(13) . . . . no
C36 N35 C38 O38 -8.1(16) . . . . no
C37 N35 C38 O38 171.9(12) . . . . no
C42A N39 C40 C41A 151(2) . . . . no
C40 N39 C40A O42 -146(2) . . . . no
C40 N39 C40A C41 49(3) . . . . no
C42 N39 C42A C40 -179(2) . . . . no
C42 N39 C41A C40 -48(3) . . . . no
C42A N39 C41A C40 -26(2) . . . . no
C40 N39 C42 O42 164.5(15) . . . . no
C40 N39 C42 C42A -1(2) . . . . no
C40A N39 C42 O42 2.3(16) . . . . no
C40A N39 C42 C42A -163.3(19) . . . . no
C41 N39 C42 O42 -12(3) . . . . no
C41 N39 C42 C42A -178(2) . . . . no
C41A N39 C42 O42 -163.7(17) . . . . no
C41A N39 C42 C42A 31(3) . . . . no
C42A N39 C42 O42 166(2) . . . . no
C40 N39 C42A C42 179(2) . . . . no
C40A N39 C42A C40 -153(2) . . . . no
C40A N39 C42A C42 26(3) . . . . no
C41A N39 C42A C40 19.8(17) . . . . no
C41A N39 C42A C42 -161.5(19) . . . . no
C42 N39 C40 C42A 0.9(18) . . . . no
C42 N39 C40A C41 -167.3(18) . . . . no
C42A N39 C40A O42 -21(2) . . . . no
C42A N39 C40A C41 174.0(19) . . . . no
C41 N39 C40A O42 165.1(19) . . . . no
C41A N39 C40A O42 167.9(14) . . . . no
C41A N39 C40A C41 3(2) . . . . no
C42 N39 C40A O42 -2.2(16) . . . . no
C41 N39 C41A C40 150(2) . . . . no
C42 N39 C40 C41A 151.5(19) . . . . no
C42 N39 C41 C40A 20(3) . . . . no
C40 N39 C41 C40A -156.5(19) . . . . no
C41A N39 C41 C40A -177.5(18) . . . . no
C40A N39 C40 C42A 143(3) . . . . no
C40A N39 C41A C40 148(2) . . . . no
C41A N39 C40 C42A -151(2) . . . . no
C41 N39 C40 C41A -31(2) . . . . no
C40A N39 C40 C41A -67(3) . . . . no
C41 N39 C40 C42A 178.9(16) . . . . no
N1 C9 C14 C13 -178.5(11) . . . . no
C14 C9 C10 C11 -1.2(14) . . . . no
C10 C9 C14 C13 0.4(14) . . . . no
N1 C9 C10 C11 177.7(12) . . . . no
C9 C10 C11 C12 0.9(14) . . . . no
C10 C11 C12 C13 0.2(14) . . . . no
C10 C11 C12 S1 178.8(11) . . . . no
C11 C12 C13 C14 -1.0(14) . . . . no
S1 C12 C13 C14 -179.5(11) . . . . no
C12 C13 C14 C9 0.7(14) . . . . no
C16 C15 C20 C19 0.4(13) . . . . no
N5 C15 C20 C19 -177.1(12) . . . . no
N5 C15 C16 C17 176.8(11) . . . . no
C20 C15 C16 C17 -0.8(13) . . . . no
C15 C16 C17 C18 -0.2(13) . . . . no
C16 C17 C18 C19 1.5(13) . . . . no
C16 C17 C18 S1 -176.3(11) . . . 3_557 no
C17 C18 C19 C20 -1.8(13) . . . . no
S1 C18 C19 C20 176.0(11) 3_557 . . . no
C18 C19 C20 C15 0.9(14) . . . . no
P3 C21 C22 C23 -58.1(13) . . . . no
P3 C21 C22 C27 118.6(12) . . . . no
C21 C22 C27 C26 -176.3(12) . . . . no
C23 C22 C27 C26 0.3(14) . . . . no
C27 C22 C23 C24 -0.5(15) . . . . no
C21 C22 C23 C24 176.2(12) . . . . no
C22 C23 C24 C25 0.2(15) . . . . no
C23 C24 C25 C26 0.3(16) . . . . no
C24 C25 C26 C27 -0.4(15) . . . . no
C25 C26 C27 C22 0.1(14) . . . . no
P7 C28 C29 C34 -72.3(12) . . . . no
P7 C28 C29 C30 106.0(12) . . . . no
C34 C29 C30 C31 3.3(15) . . . . no
C28 C29 C34 C33 176.1(12) . . . . no
C30 C29 C34 C33 -2.3(14) . . . . no
C28 C29 C30 C31 -175.1(12) . . . . no
C29 C30 C31 C32 -2.5(16) . . . . no
C30 C31 C32 C33 0.7(16) . . . . no
C31 C32 C33 C34 0.3(16) . . . . no
C32 C33 C34 C29 0.5(15) . . . . no
C42A C40 C41A N39 36(2) . . . . no
N39 C40 C42A C42 -1(2) . . . . no
C41A C40 C42A N39 -39(2) . . . . no
C41A C40 C42A C42 -40(4) . . . . no
O42 C40A C41 N39 -30(3) . . . . no
N39 C42 C42A C40 1(2) . . . . no

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
S1 H31 2.9659 . 3_556 no
P3 C10 3.624(7) . . no
P3 C20 3.555(7) . . no
P7 C14 3.474(6) . . no
P7 C16 3.586(7) . . no
P3 H23 3.0206 . . no
P3 H10 3.1507 . . no
P3 H20 3.1672 . . no
P7 H14 3.0490 . . no
P7 H16 3.0547 . . no
O38 H211 2.7895 . 1_655 no
O38 H361 2.1594 . . no
O38 H10 2.5880 . 1_655 no
O38 H34 2.6395 . . no
O42 H19 2.8322 . 3_557 no
O42 H24 2.6242 . 3_557 no
O42 H38 2.8519 . . no
N1 C40 3.301(17) . 3_556 no
C8 C30 3.444(10) . . no
C9 C40 3.535(18) . 3_556 no
C10 P3 3.624(7) . . no
C11 C41 3.535(19) . 1_455 no
C14 P7 3.474(6) . . no
C16 P7 3.586(7) . . no
C20 P3 3.555(7) . . no
C24 C40A 3.496(18) . 3_557 no
C30 C8 3.444(10) . . no
C31 C42A 3.59(2) . 3_556 no
C34 C38 3.507(12) . . no
C38 C34 3.507(12) . . no
C40 C9 3.535(18) . 3_556 no
C40 N1 3.301(17) . 3_556 no
C40A C24 3.496(18) . 3_557 no
C41 C11 3.535(19) . 1_655 no
C42A C31 3.59(2) . 3_556 no
C2 H10 2.5579 . . no
C4 H20 2.5634 . . no
C6 H16 2.5218 . . no
C8 H14 2.4981 . . no
C10 H22 2.5455 . . no
C13 H371 2.9731 . . no
C14 H81 2.6298 . . no
C15 H30 2.9335 . 4_555 no
C16 H30 2.9709 . 4_555 no
C16 H62 2.5493 . . no
C18 H282 2.7793 . 4_555 no
C19 H282 3.0642 . 4_555 no
C19 H371 2.9827 . 3_557 no
C20 H41 2.6419 . . no
C22 H20 3.0531 . . no
C22 H41 2.7106 . . no
C23 H20 2.8460 . . no
C24 H17 2.8305 . 1_455 no
C24 H20 3.0923 . . no
C25 H17 2.8717 . 1_455 no
C25 H21 3.0526 . 4_555 no
C27 H41 2.9139 . . no
C29 H26 3.0064 . 4_654 no
C29 H81 2.6877 . . no
C29 H14 3.0065 . . no
C30 H26 3.0923 . 4_654 no
C30 H81 2.6695 . . no
C34 H14 3.0575 . . no
C38 H23 2.8749 . 3_557 no
C38 H34 2.7980 . . no
C40A H24 2.6371 . 3_557 no
C42A H81 2.9766 . 3_556 no
H10 C2 2.5579 . . no
H10 H22 2.0431 . . no
H10 P3 3.1507 . . no
H10 O38 2.5880 . 1_455 no
H14 C8 2.4981 . . no
H14 H81 2.0575 . . no
H14 P7 3.0490 . . no
H14 C29 3.0065 . . no
H14 C34 3.0575 . . no
H16 C6 2.5218 . . no
H16 P7 3.0547 . . no
H16 H62 2.0250 . . no
H17 C25 2.8717 . 1_655 no
H17 C24 2.8305 . 1_655 no
H19 O42 2.8322 . 3_557 no
H20 C22 3.0531 . . no
H20 C4 2.5634 . . no
H20 H41 2.0741 . . no
H20 C23 2.8460 . . no
H20 C24 3.0923 . . no
H20 P3 3.1672 . . no
H21 C25 3.0526 . 4_554 no
H21 H42 2.3610 . . no
H21 H82 2.1721 . . no
H22 C10 2.5455 . . no
H22 H10 2.0431 . . no
H23 C38 2.8749 . 3_557 no
H23 P3 3.0206 . . no
H24 O42 2.6242 . 3_557 no
H24 C40A 2.6371 . 3_557 no
H26 C29 3.0064 . 4_455 no
H26 C30 3.0923 . 4_455 no
H27 H212 2.3267 . . no
H30 H282 2.3664 . . no
H30 C15 2.9335 . 4_554 no
H30 H81 2.5592 . . no
H30 C16 2.9709 . 4_554 no
H31 S1 2.9659 . 3_556 no
H34 H281 2.5678 . . no
H34 C38 2.7980 . . no
H34 O38 2.6395 . . no
H38 O42 2.8519 . . no
H38 H371 2.4270 . . no
H41 H20 2.0741 . . no
H41 C20 2.6419 . . no
H41 C22 2.7106 . . no
H41 C27 2.9139 . . no
H42 H61 2.2361 . . no
H42 H21 2.3610 . . no
H61 H82 2.3520 . . no
H61 H282 2.5194 . . no
H61 H42 2.2361 . . no
H62 C16 2.5493 . . no
H62 H16 2.0250 . . no
H81 C29 2.6877 . . no
H81 C30 2.6695 . . no
H81 H30 2.5592 . . no
H81 C14 2.6298 . . no
H81 H14 2.0575 . . no
H81 C42A 2.9766 . 3_556 no
H82 H61 2.3520 . . no
H82 H21 2.1721 . . no
H211 O38 2.7895 . 1_455 no
H212 H27 2.3267 . . no
H281 H34 2.5678 . . no
H282 C18 2.7793 . 4_554 no
H282 C19 3.0642 . 4_554 no
H282 H61 2.5194 . . no
H282 H30 2.3664 . . no
H361 O38 2.1594 . . no
H362 H373 2.3563 . . no
H363 H372 2.3562 . . no
H371 H38 2.4270 . . no
H371 C13 2.9731 . . no
H371 C19 2.9827 . 3_557 no
H372 H363 2.3562 . . no
H373 H362 2.3563 . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C10 H10 O38 0.9480 2.5880 3.452(10) 151.71 1_455 yes
C36 H361 O38 0.9483 2.1594 2.537(12) 102.33 . yes

#===END

#------------------------------------------------------------------------------#
#                             NEXT STRUCTURE                                   #
#------------------------------------------------------------------------------#

data_BALUEVA7
_database_code_depnum_ccdc_archive 'CCDC 218506'

_audit_creation_date             18-10-02
_audit_creation_method           from_MolEN_master_file_using_cif_in
_audit_update_record             
; ?
;

_publ_section_experimental       
;
Backgrounds were obtained from analysis of the scan profile
(Blessing, Coppens_& Becker, 1974)
;

_publ_section_references         
;

Blessing, R.H., Coppens, P. & Becker, P. (1974). J. Appl. Cryst., 7, 488-492.

Burla, M.C., Camalli, M., Cascarano, G.,Giacovazzo, C., Polidori, G.,
Spagna, R. &Viterbo, D. (1989).  SIR.  J. Appl. Cryst. 22, 389-393.

Enraf-Nonius, CAD4 Operations Manual, Delft, 1977.

Fair, C.K. (1990).  MolEN, An Interactive Intelligent System for Crystal
Structure Analysis, User Manual, Enraf -  Nonius, Delft, The Netherlands.

International Tables for X-Ray Crystallography, Vol. IV, The Kynoch Press,
Birmingham, England, 1974

Johnson, C.K. (1976). ORTEP. Report ORNL-5138.  Oak Ridge National Laboratory,
Tennessee, USA.

;

# 5. CRYSTAL DATA

_chemical_compound_source        ?
_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_chemical_name_systematic        
; ?
;
_chemical_formula_sum            'C74 H92 N8 O4 P4'
_chemical_formula_structural     ?
_chemical_formula_weight         1281.51
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_h-m   'P 1 21/c 1                      '

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

_cell_length_a                   10.045(1)
_cell_length_b                   22.78(2)
_cell_length_c                   15.661(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.50(1)
_cell_angle_gamma                90.00
_cell_volume                     3559.64
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      12
_cell_measurement_theta_max      18
_cell_formula_units_z            2.00
_exptl_crystal_density_diffrn    1.20
_exptl_crystal_density_method    ?
_diffrn_radiation_type           Cu-K\a
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    1.387
_cell_measurement_temperature    294
_exptl_crystal_F_000             1368

# 6. DATA COLLECTION

_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \w
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.0000
_exptl_absorpt_correction_T_max  0.0000
_diffrn_reflns_number            3058
_reflns_number_total             3058
_reflns_number_observed          1184
_reflns_observed_criterion       >3.0\s(I)
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_theta_max         49.80
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         3
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0.00

# 7. REFINEMENT DATA

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_obs          0.083
_refine_ls_wR_factor_obs         0.089
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         1184
_refine_ls_number_parameters     201
_refine_ls_goodness_of_fit_obs   1.803
_refine_ls_weighting_details     '4Fo^2^/ (\s^2^(Fo^2^) + 0.0016 Fo^4^)'
_refine_ls_shift/esd_max         0.086
_refine_diff_density_max         0.6816
_refine_diff_density_min         0.0000
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       0.00E+00
_atom_type_scat_source           International_Tables_for_Xray_Crystallography

# 8. COMPUTING DATA

_computing_data_collection       CAD4_(Enraf-Nonius,_1977)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1977)
_computing_data_reduction        process_MolEN_(Fair,_1990)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_computing_structure_refinement  LSFM_MolEN_(Fair,_1990)
_computing_molecular_graphics    ORTEP_(Johnson,_1976)
_computing_publication_material  BTABLE_PTABLE_CIF_IN_MolEN_(Fair,_1990)
_refine_ls_abs_structure_details 
;
?
;

# 9. ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
P3 P Uani -0.3073(3) 0.14440(10) 0.8927(2) 1.000 0.0570(6) . .
P7 P Uani 0.0353(4) 0.15520(10) 0.8057(2) 1.000 0.0630(8) . .
N1 N Uani -0.2180(10) 0.1155(4) 0.7370(6) 1.000 0.063(3) . .
N5 N Uani -0.0850(10) 0.2177(4) 0.9314(6) 1.000 0.064(3) . .
C1 C Uiso -0.135(2) -0.1369(5) 0.7348(8) 1.000 0.0500 . .
C2 C Uiso -0.3290(10) 0.1388(5) 0.7710(7) 1.000 0.0500 . .
C4 C Uiso -0.2260(10) 0.2196(5) 0.9075(7) 1.000 0.0500 . .
C6 C Uiso -0.0020(10) 0.2254(5) 0.8642(7) 1.000 0.0500 . .
C8 C Uiso -0.1120(10) 0.1520(6) 0.7197(7) 1.000 0.0500 . .
C9 C Uiso -0.2030(10) 0.0523(4) 0.7342(6) 1.000 0.0500 . .
C10 C Uiso -0.2900(10) 0.0148(5) 0.7642(7) 1.000 0.0500 . .
C11 C Uiso -0.2710(10) -0.0447(5) 0.7627(7) 1.000 0.0500 . .
C12 C Uiso -0.1570(10) -0.0681(5) 0.7319(7) 1.000 0.0500 . .
C13 C Uiso -0.0730(10) -0.0326(5) 0.7023(7) 1.000 0.0500 . .
C14 C Uiso -0.092(2) 0.0269(5) 0.7008(7) 1.000 0.0500 . .
C15 C Uiso -0.0280(10) 0.1959(4) 1.0139(6) 1.000 0.0500 . .
C16 C Uiso 0.1030(10) 0.1812(5) 1.0300(7) 1.000 0.0500 . .
C17 C Uiso 0.156(2) 0.1638(5) 1.1115(7) 1.000 0.0500 . .
C18 C Uiso 0.077(2) 0.1573(6) 1.1772(7) 1.000 0.0500 . .
C19 C Uiso -0.0560(10) 0.1724(5) 1.1594(7) 1.000 0.0500 . .
C20 C Uiso -0.1130(10) 0.1916(5) 1.0792(7) 1.000 0.0500 . .
C21 C Uiso -0.480(2) 0.1658(6) 0.9069(8) 1.000 0.0500 . .
C22 C Uiso -0.495(2) 0.1862(6) 0.9965(8) 1.000 0.0500 . .
C23 C Uiso -0.461(2) 0.1445(7) 1.0658(8) 1.000 0.0500 . .
C24 C Uiso -0.459(2) 0.1611(7) 1.1490(10) 1.000 0.0500 . .
C25 C Uiso -0.497(3) 0.2126(8) 1.1690(10) 1.000 0.0500 . .
C26 C Uiso -0.535(2) 0.2529(8) 1.1120(10) 1.000 0.0500 . .
C27 C Uiso -0.532(2) 0.2378(7) 1.0200(10) 1.000 0.0500 . .
C28 C Uiso 0.165(2) 0.1879(6) 0.7384(8) 1.000 0.0500 . .
C29 C Uiso 0.1900(10) 0.1459(6) 0.6698(7) 1.000 0.0500 . .
C30 C Uiso 0.140(2) 0.1564(8) 0.5868(9) 1.000 0.0500 . .
C31 C Uiso 0.165(3) 0.1184(9) 0.5200(10) 1.000 0.0500 . .
C32 C Uiso 0.233(3) 0.0690(10) 0.5410(10) 1.000 0.0500 . .
C33 C Uiso 0.284(4) 0.0540(10) 0.625(2) 1.000 0.0500 . .
C34 C Uiso 0.262(2) 0.0978(7) 0.6896(9) 1.000 0.0500 . .
O38 O Uiso 0.415(7) 0.0050(10) 0.848(2) 1.000 0.0500 . .
N35 N Uiso 0.237(2) -0.0007(5) 0.9186(7) 1.000 0.0500 . .
C36 C Uiso 0.283(3) 0.0286(9) 0.991(2) 1.000 0.0500 . .
C37 C Uiso 0.097(3) -0.0246(9) 0.9170(10) 1.000 0.0500 . .
C38 C Uiso 0.300(5) -0.0080(10) 0.855(2) 1.000 0.0500 . .
O42 O Uiso 0.220(4) -0.1271(9) 0.6610(10) 1.000 0.0500 . .
N39 N Uiso 0.343(2) -0.1072(6) 0.5530(8) 1.000 0.0500 . .
C41 C Uiso 0.357(5) -0.0960(10) 0.473(2) 1.000 0.0500 . .
C43 C Uiso 0.245(5) -0.117(2) 0.584(2) 1.000 0.0500 . .
C44 C Uiso 0.474(7) -0.103(2) 0.616(3) 1.000 0.0500 . .
H10 H Uiso -0.36660 0.03010 0.78630 1.000 0.0500 calc .
H11 H Uiso -0.07590 -0.14800 0.69370 1.000 0.0500 calc .
H11A H Uiso -0.33540 -0.06960 0.78340 1.000 0.0500 calc .
H12 H Uiso -0.21910 -0.15640 0.71970 1.000 0.0500 calc .
H13 H Uiso 0.00420 -0.04790 0.68060 1.000 0.0500 calc .
H14 H Uiso -0.03010 0.05170 0.67690 1.000 0.0500 calc .
H16 H Uiso 0.15880 0.18300 0.98450 1.000 0.0500 calc .
H17 H Uiso 0.25010 0.15550 1.12200 1.000 0.0500 calc .
H19 H Uiso -0.11210 0.17000 1.20490 1.000 0.0500 calc .
H20 H Uiso -0.20600 0.20160 1.06790 1.000 0.0500 calc .
H21 H Uiso -0.34690 0.17700 0.74760 1.000 0.0500 calc .
H22 H Uiso -0.40430 0.11410 0.75400 1.000 0.0500 calc .
H23 H Uiso -0.44100 0.10520 1.05080 1.000 0.0500 calc .
H24 H Uiso -0.42720 0.13410 1.19340 1.000 0.0500 calc .
H25 H Uiso -0.49980 0.22200 1.22930 1.000 0.0500 calc .
H26 H Uiso -0.56570 0.29100 1.12660 1.000 0.0500 calc .
H27 H Uiso -0.55820 0.26670 0.97640 1.000 0.0500 calc .
H30 H Uiso 0.08750 0.19040 0.57400 1.000 0.0500 calc .
H31 H Uiso 0.13370 0.12780 0.46200 1.000 0.0500 calc .
H32 H Uiso 0.24550 0.04100 0.49710 1.000 0.0500 calc .
H33 H Uiso 0.33690 0.01940 0.64090 1.000 0.0500 calc .
H34 H Uiso 0.30150 0.09260 0.74790 1.000 0.0500 calc .
H41 H Uiso -0.26450 0.23980 0.95190 1.000 0.0500 calc .
H42 H Uiso -0.24140 0.24070 0.85560 1.000 0.0500 calc .
H61 H Uiso -0.04460 0.25220 0.82420 1.000 0.0500 calc .
H62 H Uiso 0.08140 0.24150 0.88920 1.000 0.0500 calc .
H81 H Uiso -0.08050 0.13830 0.66810 1.000 0.0500 calc .
H82 H Uiso -0.14640 0.19070 0.71090 1.000 0.0500 calc .
H211 H Uiso -0.53740 0.13300 0.89470 1.000 0.0500 calc .
H212 H Uiso -0.50700 0.19700 0.86900 1.000 0.0500 calc .
H281 H Uiso 0.24690 0.19380 0.77270 1.000 0.0500 calc .
H282 H Uiso 0.13280 0.22260 0.71180 1.000 0.0500 calc .
H38 H Uiso 0.25120 -0.02580 0.80600 1.000 0.0500 calc .
H361 H Uiso 0.37120 0.04220 0.98550 1.000 0.0500 calc .
H362 H Uiso 0.22590 0.06180 0.99590 1.000 0.0500 calc .
H363 H Uiso 0.28230 0.00410 1.03840 1.000 0.0500 calc .
H371 H Uiso 0.07280 -0.04490 0.86460 1.000 0.0500 calc .
H372 H Uiso 0.09220 -0.05060 0.96390 1.000 0.0500 calc .
H373 H Uiso 0.03580 0.00710 0.92140 1.000 0.0500 calc .
H43 H Uiso 0.16580 -0.12130 0.54440 1.000 0.0500 calc .
H411 H Uiso 0.27090 -0.09560 0.43690 1.000 0.0500 calc .
H412 H Uiso 0.39300 -0.05610 0.46700 1.000 0.0500 calc .
H413 H Uiso 0.41420 -0.12210 0.44800 1.000 0.0500 calc .
H441 H Uiso 0.45270 -0.11740 0.67360 1.000 0.0500 calc .
H442 H Uiso 0.53470 -0.13580 0.59980 1.000 0.0500 calc .
H443 H Uiso 0.51350 -0.06980 0.61880 1.000 0.0500 calc .

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
P3 0.0580(10) 0.0530(10) 0.0580(10) 0.0010(10) -0.0020(10) 0.0030(10)
P7 0.075(2) 0.0490(10) 0.0630(10) 0.0070(10) -0.0010(10) -0.007(2)
N1 0.074(6) 0.052(4) 0.061(4) 0.009(4) -0.003(5) -0.009(5)
N5 0.072(7) 0.059(5) 0.058(5) 0.000(4) -0.009(5) -0.002(5)

#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
Bond distances, angles etc. have been calculated using the
rounded fractional coordinates. All esds are estimated
from the variances of the (full) variance-covariance matrix.
The cell esds are taken into account in the estimation of
distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P3 C2 1.898(11) . . yes
P3 C4 1.901(12) . . yes
P3 C21 1.84(2) . . yes
P7 C6 1.901(12) . . yes
P7 C8 1.886(11) . . yes
P7 C28 1.917(18) . . yes
O38 C38 1.21(8) . . yes
O42 C43 1.28(4) . . yes
N1 C8 1.401(15) . . yes
N1 C9 1.449(13) . . yes
N1 C2 1.394(14) . . yes
N5 C15 1.441(13) . . yes
N5 C4 1.424(14) . . yes
N5 C6 1.426(14) . . yes
N35 C37 1.51(3) . . yes
N35 C36 1.35(3) . . yes
N35 C38 1.25(4) . . yes
N39 C41 1.30(3) . . yes
N39 C43 1.17(5) . . yes
N39 C44 1.56(7) . . yes
C1 C12 1.583(16) . . no
C1 C18 1.508(18) . 3_557 no
C9 C10 1.344(14) . . no
C9 C14 1.41(2) . . no
C10 C11 1.369(16) . . no
C11 C12 1.398(15) . . no
C12 C13 1.292(15) . . no
C13 C14 1.369(16) . . no
C15 C20 1.408(14) . . no
C15 C16 1.354(14) . . no
C16 C17 1.384(16) . . no
C17 C18 1.38(2) . . no
C18 C19 1.38(2) . . no
C19 C20 1.391(15) . . no
C21 C22 1.502(18) . . no
C22 C23 1.454(19) . . no
C22 C27 1.30(2) . . no
C23 C24 1.35(2) . . no
C24 C25 1.28(3) . . no
C25 C26 1.31(2) . . no
C26 C27 1.48(2) . . no
C28 C29 1.481(18) . . no
C29 C34 1.33(2) . . no
C29 C30 1.361(18) . . no
C30 C31 1.40(2) . . no
C31 C32 1.34(3) . . no
C32 C33 1.40(4) . . no
C33 C34 1.46(3) . . no
C1 H11 0.9577 . . no
C1 H12 0.9600 . . no
C2 H22 0.9560 . . no
C2 H21 0.9534 . . no
C4 H41 0.9517 . . no
C4 H42 0.9419 . . no
C6 H62 0.9568 . . no
C6 H61 0.9421 . . no
C8 H82 0.9512 . . no
C8 H81 0.9531 . . no
C10 H10 0.9453 . . no
C11 H11A 0.9449 . . no
C13 H13 0.9476 . . no
C14 H14 0.9479 . . no
C16 H16 0.9561 . . no
C17 H17 0.9597 . . no
C19 H19 0.9588 . . no
C20 H20 0.9584 . . no
C21 H211 0.9499 . . no
C21 H212 0.9458 . . no
C23 H23 0.9527 . . no
C24 H24 0.9558 . . no
C25 H25 0.9718 . . no
C26 H26 0.9574 . . no
C27 H27 0.9634 . . no
C28 H282 0.9341 . . no
C28 H281 0.9399 . . no
C30 H30 0.9456 . . no
C31 H31 0.9514 . . no
C32 H32 0.9565 . . no
C33 H33 0.9673 . . no
C34 H34 0.9608 . . no
C36 H361 0.9516 . . no
C36 H362 0.9575 . . no
C36 H363 0.9294 . . no
C37 H372 0.9490 . . no
C37 H373 0.9559 . . no
C37 H371 0.9493 . . no
C38 H38 0.9531 . . no
C41 H411 0.9783 . . no
C41 H412 0.9866 . . no
C41 H413 0.9423 . . no
C43 H43 0.9568 . . no
C44 H441 1.0054 . . no
C44 H442 1.0146 . . no
C44 H443 0.8529 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 P3 C4 100.5(8) . . . yes
C2 P3 C21 97.8(8) . . . yes
C4 P3 C21 98.3(8) . . . yes
C6 P7 C8 101.3(8) . . . yes
C6 P7 C28 97.0(8) . . . yes
C8 P7 C28 98.6(8) . . . yes
C2 N1 C8 120.4(11) . . . yes
C2 N1 C9 118.7(11) . . . yes
C8 N1 C9 120.0(11) . . . yes
C4 N5 C6 116.7(11) . . . yes
C4 N5 C15 121.9(11) . . . yes
C6 N5 C15 119.9(11) . . . yes
C37 N35 C38 120(2) . . . yes
C36 N35 C37 115.0(19) . . . yes
C36 N35 C38 125(3) . . . yes
C43 N39 C44 116(3) . . . yes
C41 N39 C44 115(3) . . . yes
C41 N39 C43 129(3) . . . yes
C12 C1 C18 111.7(12) . . 3_557 no
P3 C2 N1 113.8(10) . . . yes
P3 C4 N5 113.9(10) . . . yes
P7 C6 N5 114.6(10) . . . yes
P7 C8 N1 115.9(10) . . . yes
N1 C9 C14 120.6(11) . . . yes
C10 C9 C14 116.2(11) . . . no
N1 C9 C10 123.2(11) . . . yes
C9 C10 C11 121.7(11) . . . no
C10 C11 C12 120.3(12) . . . no
C11 C12 C13 118.6(12) . . . no
C1 C12 C13 122.4(13) . . . no
C1 C12 C11 119.0(12) . . . no
C12 C13 C14 122.0(14) . . . no
C9 C14 C13 121.0(14) . . . no
N5 C15 C16 122.1(11) . . . yes
N5 C15 C20 117.6(11) . . . yes
C16 C15 C20 120.3(11) . . . no
C15 C16 C17 120.5(13) . . . no
C16 C17 C18 121.7(17) . . . no
C17 C18 C19 116.7(13) . . . no
C1 C18 C17 121.4(18) 3_557 . . no
C1 C18 C19 121.8(15) 3_557 . . no
C18 C19 C20 123.5(12) . . . no
C15 C20 C19 117.2(11) . . . no
P3 C21 C22 113.0(14) . . . yes
C23 C22 C27 115.5(14) . . . no
C21 C22 C27 127.4(14) . . . no
C21 C22 C23 117.1(14) . . . no
C22 C23 C24 120.8(16) . . . no
C23 C24 C25 121.2(17) . . . no
C24 C25 C26 123.2(17) . . . no
C25 C26 C27 117.6(17) . . . no
C22 C27 C26 121.5(16) . . . no
P7 C28 C29 109.2(12) . . . yes
C28 C29 C30 120.3(14) . . . no
C28 C29 C34 119.7(13) . . . no
C30 C29 C34 120.0(15) . . . no
C29 C30 C31 121.8(18) . . . no
C30 C31 C32 117.7(16) . . . no
C31 C32 C33 124(2) . . . no
C32 C33 C34 115(2) . . . no
C29 C34 C33 121.6(18) . . . no
C12 C1 H11 109.71 . . . no
C18 C1 H11 109.16 3_557 . . no
C12 C1 H12 109.57 . . . no
H11 C1 H12 107.90 . . . no
C18 C1 H12 108.71 3_557 . . no
N1 C2 H21 108.96 . . . no
P3 C2 H21 108.66 . . . no
P3 C2 H22 108.45 . . . no
N1 C2 H22 108.14 . . . no
H21 C2 H22 108.74 . . . no
H41 C4 H42 110.07 . . . no
N5 C4 H41 107.28 . . . no
N5 C4 H42 107.68 . . . no
P3 C4 H41 108.69 . . . no
P3 C4 H42 109.17 . . . no
N5 C6 H61 108.12 . . . no
P7 C6 H62 107.96 . . . no
H61 C6 H62 109.54 . . . no
P7 C6 H61 108.91 . . . no
N5 C6 H62 107.65 . . . no
N1 C8 H82 107.84 . . . no
H81 C8 H82 109.31 . . . no
N1 C8 H81 107.58 . . . no
P7 C8 H82 108.08 . . . no
P7 C8 H81 108.01 . . . no
C9 C10 H10 118.81 . . . no
C11 C10 H10 119.47 . . . no
C10 C11 H11A 119.09 . . . no
C12 C11 H11A 120.60 . . . no
C12 C13 H13 119.51 . . . no
C14 C13 H13 118.44 . . . no
C13 C14 H14 120.04 . . . no
C9 C14 H14 118.95 . . . no
C15 C16 H16 119.35 . . . no
C17 C16 H16 120.19 . . . no
C16 C17 H17 118.88 . . . no
C18 C17 H17 119.38 . . . no
C20 C19 H19 118.21 . . . no
C18 C19 H19 118.27 . . . no
C15 C20 H20 120.53 . . . no
C19 C20 H20 122.32 . . . no
P3 C21 H211 109.06 . . . no
C22 C21 H211 107.97 . . . no
H211 C21 H212 109.90 . . . no
P3 C21 H212 109.31 . . . no
C22 C21 H212 107.57 . . . no
C24 C23 H23 121.26 . . . no
C22 C23 H23 117.92 . . . no
C23 C24 H24 119.17 . . . no
C25 C24 H24 119.66 . . . no
C24 C25 H25 118.73 . . . no
C26 C25 H25 118.07 . . . no
C27 C26 H26 118.96 . . . no
C25 C26 H26 123.41 . . . no
C26 C27 H27 119.70 . . . no
C22 C27 H27 118.79 . . . no
H281 C28 H282 111.74 . . . no
P7 C28 H282 110.58 . . . no
P7 C28 H281 110.29 . . . no
C29 C28 H282 107.56 . . . no
C29 C28 H281 107.31 . . . no
C29 C30 H30 118.89 . . . no
C31 C30 H30 119.35 . . . no
C30 C31 H31 120.37 . . . no
C32 C31 H31 121.89 . . . no
C33 C32 H32 116.69 . . . no
C31 C32 H32 119.28 . . . no
C32 C33 H33 124.97 . . . no
C34 C33 H33 120.12 . . . no
C33 C34 H34 119.81 . . . no
C29 C34 H34 118.57 . . . no
O38 C38 N35 128(3) . . . yes
N35 C36 H363 109.93 . . . no
H361 C36 H362 108.81 . . . no
H362 C36 H363 110.58 . . . no
N35 C36 H362 107.84 . . . no
H361 C36 H363 111.04 . . . no
N35 C36 H361 108.56 . . . no
N35 C37 H371 109.74 . . . no
H371 C37 H373 109.05 . . . no
H372 C37 H373 109.04 . . . no
N35 C37 H373 109.44 . . . no
H371 C37 H372 109.55 . . . no
N35 C37 H372 110.00 . . . no
O38 C38 H38 116.14 . . . no
N35 C38 H38 115.94 . . . no
O42 C43 N39 134(4) . . . yes
N39 C41 H411 111.92 . . . no
N39 C41 H412 110.67 . . . no
N39 C41 H413 114.43 . . . no
H411 C41 H412 104.24 . . . no
H411 C41 H413 107.85 . . . no
H412 C41 H413 107.12 . . . no
O42 C43 H43 110.78 . . . no
N39 C43 H43 115.37 . . . no
N39 C44 H441 107.36 . . . no
N39 C44 H442 106.57 . . . no
N39 C44 H443 116.25 . . . no
H441 C44 H442 100.31 . . . no
H441 C44 H443 112.84 . . . no
H442 C44 H443 112.13 . . . no

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
C4 P3 C2 N1 87.8(10) . . . . no
C21 P3 C2 N1 -172.2(10) . . . . no
C2 P3 C4 N5 -101.9(10) . . . . no
C21 P3 C4 N5 158.4(10) . . . . no
C2 P3 C21 C22 -168.4(11) . . . . no
C4 P3 C21 C22 -66.6(12) . . . . no
C8 P7 C6 N5 87.7(10) . . . . no
C28 P7 C6 N5 -172.1(11) . . . . no
C6 P7 C8 N1 -98.2(11) . . . . no
C28 P7 C8 N1 162.9(11) . . . . no
C6 P7 C28 C29 -166.6(11) . . . . no
C8 P7 C28 C29 -64.1(12) . . . . no
C2 N1 C9 C10 -1.1(16) . . . . no
C8 N1 C2 P3 -86.1(12) . . . . no
C9 N1 C2 P3 83.1(12) . . . . no
C2 N1 C8 P7 96.5(13) . . . . no
C9 N1 C8 P7 -72.5(13) . . . . no
C2 N1 C9 C14 -179.7(12) . . . . no
C8 N1 C9 C10 168.1(12) . . . . no
C8 N1 C9 C14 -10.4(16) . . . . no
C6 N5 C4 P3 98.3(11) . . . . no
C15 N5 C4 P3 -67.7(13) . . . . no
C4 N5 C6 P7 -86.9(12) . . . . no
C15 N5 C6 P7 79.4(12) . . . . no
C6 N5 C15 C16 -1.2(16) . . . . no
C4 N5 C15 C16 164.4(12) . . . . no
C4 N5 C15 C20 -17.2(15) . . . . no
C6 N5 C15 C20 177.2(11) . . . . no
C36 N35 C38 O38 6(4) . . . . no
C37 N35 C38 O38 -175(3) . . . . no
C41 N39 C43 O42 -178(4) . . . . no
C44 N39 C43 O42 -2(7) . . . . no
C12 C1 C18 C17 78.7(19) . . 3_557 3_557 no
C18 C1 C12 C13 99.0(17) 3_557 . . . no
C12 C1 C18 C19 -103.7(17) . . 3_557 3_557 no
C18 C1 C12 C11 -80.8(18) 3_557 . . . no
N1 C9 C10 C11 -178.2(11) . . . . no
C10 C9 C14 C13 -2.3(18) . . . . no
N1 C9 C14 C13 176.3(12) . . . . no
C14 C9 C10 C11 0.4(17) . . . . no
C9 C10 C11 C12 2.0(18) . . . . no
C10 C11 C12 C13 -2.4(17) . . . . no
C10 C11 C12 C1 177.4(12) . . . . no
C11 C12 C13 C14 0.4(18) . . . . no
C1 C12 C13 C14 -179.3(13) . . . . no
C12 C13 C14 C9 2.0(19) . . . . no
C20 C15 C16 C17 -2.3(17) . . . . no
C16 C15 C20 C19 0.6(17) . . . . no
N5 C15 C16 C17 176.1(12) . . . . no
N5 C15 C20 C19 -177.9(11) . . . . no
C15 C16 C17 C18 4.1(19) . . . . no
C16 C17 C18 C19 -4(2) . . . . no
C16 C17 C18 C1 178.5(13) . . . 3_557 no
C1 C18 C19 C20 179.8(13) 3_557 . . . no
C17 C18 C19 C20 2(2) . . . . no
C18 C19 C20 C15 -0.5(18) . . . . no
P3 C21 C22 C23 -60(2) . . . . no
P3 C21 C22 C27 118(2) . . . . no
C21 C22 C23 C24 173.4(19) . . . . no
C23 C22 C27 C26 2(3) . . . . no
C27 C22 C23 C24 -5(3) . . . . no
C21 C22 C27 C26 -176.5(19) . . . . no
C22 C23 C24 C25 5(3) . . . . no
C23 C24 C25 C26 -3(4) . . . . no
C24 C25 C26 C27 -1(4) . . . . no
C25 C26 C27 C22 1(3) . . . . no
P7 C28 C29 C34 -74.0(17) . . . . no
P7 C28 C29 C30 106.2(15) . . . . no
C34 C29 C30 C31 -2(3) . . . . no
C28 C29 C34 C33 177(2) . . . . no
C30 C29 C34 C33 -3(3) . . . . no
C28 C29 C30 C31 178(2) . . . . no
C29 C30 C31 C32 4(4) . . . . no
C30 C31 C32 C33 -2(5) . . . . no
C31 C32 C33 C34 -2(5) . . . . no
C32 C33 C34 C29 5(4) . . . . no

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
P3 C10 3.588(12) . . no
P3 C20 3.494(12) . . no
P7 C14 3.521(13) . . no
P7 C16 3.551(12) . . no
P3 H23 3.0797 . . no
P3 H10 3.1123 . . no
P3 H20 3.1032 . . no
P7 H14 3.1240 . . no
P7 H16 2.9991 . . no
O38 C10 3.38(7) . 1_655 no
O38 H10 2.5600 . 1_655 no
O38 H34 2.7083 . . no
O38 H361 2.4007 . . no
O42 H13 2.8634 . . no
O42 H441 2.3339 . . no
O42 H19 2.6563 . 3_557 no
O42 H24 2.9124 . 3_557 no
N1 H411 2.7527 . 3_556 no
C8 C30 3.46(2) . . no
C9 C41 3.57(3) . 3_556 no
C10 O38 3.38(7) . 1_455 no
C10 P3 3.588(12) . . no
C11 C44 3.50(6) . 1_455 no
C11 C17 3.473(17) . 3_557 no
C13 C37 3.60(2) . . no
C14 P7 3.521(13) . . no
C16 P7 3.551(12) . . no
C17 C11 3.473(17) . 3_557 no
C19 C37 3.58(2) . 3_557 no
C20 P3 3.494(12) . . no
C30 C8 3.46(2) . . no
C34 C38 3.53(3) . . no
C37 C19 3.58(2) . 3_557 no
C37 C13 3.60(2) . . no
C37 C37 3.60(3) . 3_557 no
C38 C34 3.53(3) . . no
C41 C9 3.57(3) . 3_556 no
C44 C11 3.50(6) . 1_655 no
C1 H31 3.0906 . 3_556 no
C2 H10 2.5203 . . no
C4 H20 2.5307 . . no
C6 H16 2.5303 . . no
C8 H14 2.5439 . . no
C8 H411 3.0540 . 3_556 no
C9 H411 2.8644 . 3_556 no
C10 H22 2.5336 . . no
C11 H17 3.0967 . 3_557 no
C11 H443 2.9979 . 1_455 no
C12 H371 2.9733 . . no
C13 H371 2.8002 . . no
C14 H81 2.5940 . . no
C14 H411 3.0744 . 3_556 no
C15 H30 2.9484 . 4_555 no
C16 H62 2.5861 . . no
C16 H30 3.0131 . 4_555 no
C16 H362 3.0588 . . no
C17 H362 3.0753 . . no
C17 H282 3.0498 . 4_555 no
C18 H282 2.8327 . 4_555 no
C18 H371 3.0043 . 3_557 no
C19 H371 2.9311 . 3_557 no
C19 H61 3.0915 . 4_555 no
C20 H41 2.6095 . . no
C22 H20 3.0110 . . no
C22 H41 2.7759 . . no
C23 H361 3.0616 . 1_455 no
C23 H20 2.8697 . . no
C24 H441 2.9452 . 3_557 no
C24 H17 2.9076 . 1_455 no
C25 H17 2.8747 . 1_455 no
C27 H41 3.0014 . . no
C29 H26 2.9870 . 4_654 no
C29 H81 2.7198 . . no
C29 H14 3.0921 . . no
C30 H81 2.7084 . . no
C37 H373 3.0179 . 3_557 no
C38 H34 2.8410 . . no
C38 H23 2.9346 . 3_557 no
H10 P3 3.1123 . . no
H10 C2 2.5203 . . no
H10 H22 2.0044 . . no
H10 O38 2.5600 . 1_455 no
H11 H13 2.4344 . . no
H11 H19 2.3791 . 3_557 no
H11 H31 2.4848 . 3_556 no
H11A H12 2.5561 . . no
H11A H17 2.5438 . 3_557 no
H12 H11A 2.5561 . . no
H12 H17 2.5334 . 3_557 no
H13 O42 2.8634 . . no
H13 H11 2.4344 . . no
H14 H81 2.0375 . . no
H14 C29 3.0921 . . no
H14 P7 3.1240 . . no
H14 C8 2.5439 . . no
H16 H62 2.0845 . . no
H16 C6 2.5303 . . no
H16 P7 2.9991 . . no
H17 H11A 2.5438 . 3_557 no
H17 H12 2.5334 . 3_557 no
H17 C11 3.0967 . 3_557 no
H17 C24 2.9076 . 1_655 no
H17 C25 2.8747 . 1_655 no
H19 H11 2.3791 . 3_557 no
H19 O42 2.6563 . 3_557 no
H20 C22 3.0110 . . no
H20 P3 3.1032 . . no
H20 C4 2.5307 . . no
H20 H41 2.0399 . . no
H20 C23 2.8697 . . no
H21 H82 2.1786 . . no
H21 H42 2.3840 . . no
H22 C10 2.5336 . . no
H22 H10 2.0044 . . no
H23 P3 3.0797 . . no
H23 C38 2.9346 . 3_557 no
H23 H361 2.4955 . 1_455 no
H24 H441 2.1609 . 3_557 no
H24 O42 2.9124 . 3_557 no
H26 C29 2.9870 . 4_455 no
H27 H212 2.4105 . . no
H27 H442 2.5449 . 2_556 no
H30 C15 2.9484 . 4_554 no
H30 C16 3.0131 . 4_554 no
H30 H282 2.2760 . . no
H31 H11 2.4848 . 3_556 no
H31 C1 3.0906 . 3_556 no
H34 C38 2.8410 . . no
H34 H281 2.4113 . . no
H34 O38 2.7083 . . no
H38 H371 2.1483 . . no
H41 C20 2.6095 . . no
H41 H20 2.0399 . . no
H41 C27 3.0014 . . no
H41 C22 2.7759 . . no
H42 H61 2.1068 . . no
H42 H21 2.3840 . . no
H43 H411 2.1666 . . no
H61 H82 2.3971 . . no
H61 C19 3.0915 . 4_554 no
H61 H42 2.1068 . . no
H62 H16 2.0845 . . no
H62 C16 2.5861 . . no
H81 C14 2.5940 . . no
H81 H14 2.0375 . . no
H81 H411 2.5683 . 3_556 no
H81 C29 2.7198 . . no
H81 C30 2.7084 . . no
H82 H21 2.1786 . . no
H82 H61 2.3971 . . no
H212 H27 2.4105 . . no
H281 H34 2.4113 . . no
H282 C18 2.8327 . 4_554 no
H282 C17 3.0498 . 4_554 no
H282 H30 2.2760 . . no
H361 O38 2.4007 . . no
H361 C23 3.0616 . 1_655 no
H361 H23 2.4955 . 1_655 no
H362 C17 3.0753 . . no
H362 C16 3.0588 . . no
H362 H373 2.4609 . . no
H363 H372 2.4609 . . no
H371 H38 2.1483 . . no
H371 C12 2.9733 . . no
H371 C13 2.8002 . . no
H371 C18 3.0043 . 3_557 no
H371 C19 2.9311 . 3_557 no
H372 H363 2.4609 . . no
H372 H373 2.5268 . 3_557 no
H373 H362 2.4609 . . no
H373 C37 3.0179 . 3_557 no
H373 H372 2.5268 . 3_557 no
H411 H43 2.1666 . . no
H411 N1 2.7527 . 3_556 no
H411 C8 3.0540 . 3_556 no
H411 C9 2.8644 . 3_556 no
H411 C14 3.0744 . 3_556 no
H411 H81 2.5683 . 3_556 no
H412 H443 2.5618 . . no
H413 H442 2.5618 . . no
H441 O42 2.3339 . . no
H441 C24 2.9452 . 3_557 no
H441 H24 2.1609 . 3_557 no
H442 H413 2.5618 . . no
H442 H27 2.5449 . 2_546 no
H443 C11 2.9979 . 1_655 no
H443 H412 2.5618 . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C10 H10 O38 0.9453 2.5600 3.38(7) 145.46 1_455 yes
C36 H361 O38 0.9516 2.4007 2.78(6) 103.49 . yes
C44 H441 O42 1.0054 2.3339 2.78(8) 105.54 . yes

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#                            END OF DATA BLOCK                                 #
#------------------------------------------------------------------------------#