# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2002
data_global

_journal_coden_Cambridge      182
_journal_volume           ?
_journal_year             ? 
_journal_page_first       ?

_publ_requested_journal       'Chemical Communications'

loop_
_publ_author_name
'MacGillivray, L.'
'Papaefstathiou, Giannis S.'
'Varshney, Dushyant B.'

_publ_contact_author_name     	'Prof L MacGillivray'  
_publ_contact_author_address 
;
Prof L MacGillivray
Department of Chemistry
University of Iowa
423B Chemistry Bldg
Iowa City
Iowa
52242-1294
USA
;

_publ_contact_author_email       'LEN-MACGILLIVRAY@UIOWA.EDU'

_publ_section_title
;
Site-directed regiocontolled synthesis of a 'head-to-head'
photodimer within a crystalline molecular assembly constructed using a
linear template
;


data_mcg24 

_database_code_CSD	186038


_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C48 N4 O4 H36' 
_chemical_formula_weight          796.81 
_chemical_melting_point           ? 
_chemical_compound_source         ? 

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

_symmetry_cell_setting            monoclinic 
_symmetry_space_group_name_H-M    'P 21/n' 

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

_cell_length_a                    10.168(2) 
_cell_length_b                    33.916(7) 
_cell_length_c                    11.277(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  98.58(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      3845.1(13) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 

_exptl_crystal_description        block 
_exptl_crystal_colour             colorless 
_exptl_crystal_size_max           0.42 
_exptl_crystal_size_mid           0.30 
_exptl_crystal_size_min           0.30 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.376 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              1664 
_exptl_absorpt_coefficient_mu     0.095 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      0.71070 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        ? 
_diffrn_measurement_method        ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             16717 
_diffrn_reflns_av_R_equivalents   0.0897 
_diffrn_reflns_av_sigmaI/netI     0.0642 
_diffrn_reflns_limit_h_min        -11 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -40 
_diffrn_reflns_limit_k_max        40 
_diffrn_reflns_limit_l_min        -13 
_diffrn_reflns_limit_l_max        13 
_diffrn_reflns_theta_min          2.98 
_diffrn_reflns_theta_max          22.50 
_reflns_number_total              4946 
_reflns_number_observed           3930 
_reflns_observed_criterion        >2sigma(I) 

_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 

_refine_special_details 
; 
Refinement on F^2^ for ALL reflections except for 244 with very negative F^2^ 
or flagged by the user for potential systematic errors.  Weighted R-factors 
wR and all goodnesses 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 observed criterion 
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0752P)^2^+3.1153P] 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     ? 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          4702 
_refine_ls_number_parameters      577 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0761 
_refine_ls_R_factor_obs           0.0579 
_refine_ls_wR_factor_all          0.1612 
_refine_ls_wR_factor_obs          0.1447 
_refine_ls_goodness_of_fit_all    1.007 
_refine_ls_goodness_of_fit_obs    1.047 
_refine_ls_restrained_S_all       1.025 
_refine_ls_restrained_S_obs       1.047 
_refine_ls_shift/esd_max          0.002 
_refine_ls_shift/esd_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_thermal_displace_type 
_atom_site_occupancy 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_group 
O1 O 0.5602(2) -0.06906(7) 0.8121(2) 0.0482(6) Uani 1 d . . 
H1O H 0.4952(21) -0.0560(8) 0.7780(2) 0.058 Uiso 1 calc R . 
O2 O 0.5888(2) -0.08273(7) 0.6235(2) 0.0533(6) Uani 1 d . . 
O3 O 0.7742(3) -0.00981(7) 0.9537(2) 0.0553(7) Uani 1 d . . 
H3O H 0.7160(27) 0.0059(7) 0.9208(6) 0.066 Uiso 1 calc R . 
O4 O 0.8028(2) -0.02589(6) 0.7678(2) 0.0506(6) Uani 1 d . . 
O5 O -0.4678(2) 0.16797(5) 0.5407(2) 0.0388(5) Uani 1 d . . 
H5O H -0.4145(25) 0.1594(2) 0.4966(21) 0.047 Uiso 1 calc R . 
O6 O -0.4432(2) 0.22452(6) 0.4448(2) 0.0512(6) Uani 1 d . . 
O7 O -0.2927(2) 0.21290(6) 0.7168(2) 0.0434(6) Uani 1 d . . 
H7O H -0.2207(17) 0.2071(2) 0.6929(27) 0.052 Uiso 1 calc R . 
O8 O -0.2792(2) 0.15107(7) 0.7860(2) 0.0545(6) Uani 1 d . . 
N1 N 0.3640(3) -0.02383(8) 0.7089(2) 0.0496(7) Uani 1 d . . 
N2 N -0.2993(3) 0.13288(7) 0.4194(2) 0.0443(7) Uani 1 d . . 
N3 N 0.6161(3) 0.04296(8) 0.8551(2) 0.0486(7) Uani 1 d . . 
N4 N -0.0827(3) 0.19332(8) 0.6243(2) 0.0470(7) Uani 1 d . . 
C1 C 0.7214(3) -0.11640(8) 0.7830(3) 0.0400(8) Uani 1 d . . 
C2 C 0.6971(4) -0.15404(9) 0.7372(3) 0.0519(9) Uani 1 d . . 
H2 H 0.6257(4) -0.15788(9) 0.6737(3) 0.062 Uiso 1 calc R . 
C3 C 0.7727(4) -0.18611(10) 0.7803(3) 0.0589(10) Uani 1 d . . 
H3 H 0.7518(4) -0.21171(10) 0.7488(3) 0.071 Uiso 1 calc R . 
C4 C 0.8766(4) -0.18058(9) 0.8675(3) 0.0519(10) Uani 1 d . . 
H4 H 0.9294(4) -0.20263(9) 0.8965(3) 0.062 Uiso 1 calc R . 
C5 C 0.9098(3) -0.14279(10) 0.9176(3) 0.0473(9) Uani 1 d . . 
C6 C 1.0177(4) -0.13770(11) 1.0081(3) 0.0565(10) Uani 1 d . . 
H6 H 1.0697(4) -0.16000(11) 1.0364(3) 0.068 Uiso 1 calc R . 
C7 C 1.0506(3) -0.10214(12) 1.0566(3) 0.0544(9) Uani 1 d . . 
H7 H 1.1245(3) -0.09960(12) 1.1186(3) 0.065 Uiso 1 calc R . 
C8 C 0.9750(3) -0.06851(11) 1.0150(3) 0.0529(9) Uani 1 d . . 
H8 H 0.9977(3) -0.04353(11) 1.0504(3) 0.063 Uiso 1 calc R . 
C9 C 0.8691(3) -0.07152(9) 0.9244(3) 0.0411(8) Uani 1 d . . 
C10 C 0.8306(3) -0.10915(9) 0.8739(3) 0.0385(8) Uani 1 d . . 
C11 C 0.6193(3) -0.08685(9) 0.7309(3) 0.0410(8) Uani 1 d . . 
C12 C 0.8093(3) -0.03336(9) 0.8736(3) 0.0410(8) Uani 1 d . . 
C13 C -0.5741(3) 0.22362(8) 0.6025(2) 0.0301(7) Uani 1 d . . 
C14 C -0.6689(3) 0.24959(8) 0.5485(3) 0.0376(7) Uani 1 d . . 
H14 H -0.6641(3) 0.25845(8) 0.4694(3) 0.045 Uiso 1 calc R . 
C15 C -0.7721(3) 0.26329(9) 0.6072(3) 0.0438(8) Uani 1 d . . 
H15 H -0.8338(3) 0.28216(9) 0.5697(3) 0.053 Uiso 1 calc R . 
C16 C -0.7832(3) 0.24944(9) 0.7177(3) 0.0418(8) Uani 1 d . . 
H16 H -0.8556(3) 0.25780(9) 0.7558(3) 0.050 Uiso 1 calc R . 
C17 C -0.6889(3) 0.22271(8) 0.7777(3) 0.0348(7) Uani 1 d . . 
C18 C -0.7064(3) 0.20710(9) 0.8902(3) 0.0422(8) Uani 1 d . . 
H18 H -0.7818(3) 0.21464(9) 0.9255(3) 0.051 Uiso 1 calc R . 
C19 C -0.6165(3) 0.18128(9) 0.9488(3) 0.0462(8) Uani 1 d . . 
H19 H -0.6322(3) 0.16938(9) 1.0216(3) 0.055 Uiso 1 calc R . 
C20 C -0.5011(3) 0.17254(9) 0.9007(3) 0.0405(8) Uani 1 d . . 
H20 H -0.4367(3) 0.15556(9) 0.9439(3) 0.049 Uiso 1 calc R . 
C21 C -0.4778(3) 0.18765(8) 0.7932(2) 0.0317(7) Uani 1 d . . 
C22 C -0.5773(3) 0.21135(7) 0.7231(2) 0.0297(7) Uani 1 d . . 
C23 C -0.4852(3) 0.20619(8) 0.5230(3) 0.0344(7) Uani 1 d . . 
C24 C -0.3414(3) 0.18126(9) 0.7628(3) 0.0390(8) Uani 1 d . . 
C25 C 0.3674(4) -0.01489(10) 0.5942(3) 0.0571(10) Uani 1 d . . 
H25 H 0.4379(4) -0.02555(10) 0.5576(3) 0.069 Uiso 1 calc R . 
C26 C 0.2781(5) 0.00813(11) 0.5267(4) 0.0644(11) Uani 1 d . . 
H26 H 0.2880(5) 0.01289(11) 0.4455(4) 0.077 Uiso 1 calc R 1 
C28 C 0.1665(4) 0.01408(11) 0.6973(4) 0.0648(11) Uani 1 d . . 
H28 H 0.0945(4) 0.02404(11) 0.7332(4) 0.078 Uiso 1 calc R 1 
C29 C 0.2632(4) -0.00963(10) 0.7584(3) 0.0566(9) Uani 1 d . . 
H29 H 0.2577(4) -0.01616(10) 0.8394(3) 0.068 Uiso 1 calc R . 
C33 C -0.2083(4) 0.10989(10) 0.4797(3) 0.0523(9) Uani 1 d . . 
H33 H -0.2131(4) 0.10717(10) 0.5628(3) 0.063 Uiso 1 calc R 1 
C34 C -0.2984(4) 0.13778(10) 0.3029(3) 0.0511(9) Uani 1 d . . 
H34 H -0.3642(4) 0.15409(10) 0.2587(3) 0.061 Uiso 1 calc R . 
C35 C -0.2055(4) 0.12007(12) 0.2441(4) 0.0682(11) Uani 1 d . . 
H35 H -0.2063(4) 0.12423(12) 0.1607(4) 0.082 Uiso 1 calc R . 
C36 C -0.1120(4) 0.09639(12) 0.3075(6) 0.0716(13) Uani 1 d . . 
H36 H -0.0466(4) 0.08366(12) 0.2690(6) 0.086 Uiso 1 calc R 1 
C37 C 0.6160(4) 0.05357(10) 0.7411(3) 0.0527(9) Uani 1 d . . 
H37 H 0.6875(4) 0.04497(10) 0.7021(3) 0.063 Uiso 1 calc R . 
C38 C 0.5204(4) 0.07575(10) 0.6785(3) 0.0563(10) Uani 1 d . . 
H38 H 0.5255(4) 0.08256(10) 0.5976(3) 0.068 Uiso 1 calc R 2 
C40 C 0.4146(4) 0.07764(10) 0.8521(4) 0.0657(11) Uani 1 d . . 
H40 H 0.3443(4) 0.08604(10) 0.8930(4) 0.079 Uiso 1 calc R 2 
C41 C 0.5162(4) 0.05479(10) 0.9099(3) 0.0565(10) Uani 1 d . . 
H41 H 0.5149(4) 0.04730(10) 0.9908(3) 0.068 Uiso 1 calc R . 
C45 C 0.0109(3) 0.16925(9) 0.6778(3) 0.0436(8) Uani 1 d . . 
H45 H 0.0082(3) 0.16205(9) 0.7588(3) 0.052 Uiso 1 calc R 2 
C46 C -0.0802(3) 0.20284(10) 0.5105(3) 0.0526(9) Uani 1 d . . 
H46 H -0.1484(3) 0.21935(10) 0.4708(3) 0.063 Uiso 1 calc R . 
C47 C 0.0168(4) 0.18977(11) 0.4483(3) 0.0580(10) Uani 1 d . . 
H47 H 0.0175(4) 0.19769(11) 0.3676(3) 0.070 Uiso 1 calc R . 
C48 C 0.1133(3) 0.16502(10) 0.5045(3) 0.0514(9) Uani 1 d . . 
H48 H 0.1812(3) 0.15537(10) 0.4627(3) 0.062 Uiso 1 calc R 2 
C27A C 0.1829(7) 0.02337(14) 0.5673(5) 0.0436(14) Uani 0.72 d P 1 
C30A C 0.0823(5) 0.04809(14) 0.4884(5) 0.0423(12) Uani 0.65 d P 1 
H30A H 0.0963(5) 0.05099(14) 0.4074(5) 0.051 Uiso 0.65 calc PR 1 
C31A C -0.0218(5) 0.0660(2) 0.5177(6) 0.0404(12) Uani 0.65 d P 1 
H31A H -0.0384(5) 0.0623(2) 0.5977(6) 0.049 Uiso 0.65 calc PR 1 
C32A C -0.1143(6) 0.0907(2) 0.4415(7) 0.047(2) Uani 0.72 d P 1 
C39 C 0.4158(4) 0.08845(9) 0.7315(3) 0.0544(10) Uani 1 d . 2 
C42A C 0.3160(4) 0.11286(11) 0.6610(4) 0.0526(10) Uani 0.90 d P 2 
H42A H 0.3278(4) 0.11816(11) 0.5806(4) 0.063 Uiso 0.90 calc PR 2 
C43A C 0.2136(4) 0.12790(11) 0.6971(4) 0.0546(10) Uani 0.90 d P 2 
H43A H 0.2001(4) 0.12221(11) 0.7769(4) 0.066 Uiso 0.90 calc PR 2 
C44 C 0.1112(3) 0.15421(8) 0.6224(3) 0.0429(8) Uani 1 d . 2 
C27B C 0.1449(14) 0.0239(4) 0.6065(15) 0.024(4) Uiso 0.28 d P 3 
C30B C 0.0319(16) 0.0496(4) 0.5568(13) 0.036(3) Uiso 0.25 d P 3 
H30B H -0.0281(16) 0.0564(4) 0.6106(13) 0.043 Uiso 0.25 calc PR 3 
C31B C 0.0033(13) 0.0646(3) 0.4449(13) 0.027(3) Uiso 0.25 d P 3 
H31B H 0.0608(13) 0.0564(3) 0.3905(13) 0.032 Uiso 0.25 calc PR 3 
C32B C -0.0994(15) 0.0907(4) 0.3966(16) 0.019(4) Uiso 0.28 d P 3 
C42B C 0.2398(35) 0.0976(9) 0.6063(28) 0.041(7) Uiso 0.10 d P 4 
C43B C 0.1201(35) 0.1137(9) 0.6562(29) 0.044(8) Uiso 0.10 d P 4 
C30C C 0.1642(38) 0.0643(10) 0.5470(33) 0.053(9) Uiso 0.10 d P 4 
C31C C 0.0316(29) 0.0805(8) 0.5856(27) 0.027(6) Uiso 0.10 d P 4 

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 
O1 0.0453(14) 0.0586(14) 0.0406(13) -0.0010(11) 0.0057(10) 0.0142(11) 
O2 0.060(2) 0.064(2) 0.0351(14) -0.0010(11) 0.0026(11) 0.0053(12) 
O3 0.070(2) 0.0471(14) 0.0450(14) -0.0009(11) -0.0024(12) 0.0154(12) 
O4 0.068(2) 0.0431(13) 0.0410(14) 0.0102(10) 0.0093(11) 0.0089(11) 
O5 0.0447(14) 0.0319(12) 0.0430(12) -0.0029(9) 0.0169(10) 0.0032(9) 
O6 0.058(2) 0.0497(13) 0.0504(14) 0.0118(11) 0.0239(12) 0.0033(11) 
O7 0.0308(13) 0.0398(12) 0.0606(14) 0.0035(10) 0.0103(10) -0.0021(9) 
O8 0.0400(14) 0.0501(14) 0.073(2) 0.0193(12) 0.0069(11) 0.0132(11) 
N1 0.049(2) 0.052(2) 0.046(2) -0.0013(13) 0.0024(14) 0.0038(14) 
N2 0.042(2) 0.0371(15) 0.055(2) -0.0008(13) 0.0141(13) 0.0022(13) 
N3 0.057(2) 0.0393(15) 0.049(2) -0.0045(13) 0.0053(14) 0.0026(13) 
N4 0.032(2) 0.055(2) 0.055(2) 0.0122(14) 0.0098(13) 0.0014(13) 
C1 0.052(2) 0.035(2) 0.036(2) 0.0033(14) 0.0162(15) 0.0045(15) 
C2 0.070(3) 0.044(2) 0.045(2) -0.002(2) 0.020(2) 0.001(2) 
C3 0.082(3) 0.043(2) 0.057(2) -0.001(2) 0.028(2) 0.009(2) 
C4 0.069(3) 0.036(2) 0.059(2) 0.015(2) 0.034(2) 0.021(2) 
C5 0.049(2) 0.053(2) 0.044(2) 0.017(2) 0.019(2) 0.013(2) 
C6 0.055(2) 0.059(2) 0.059(2) 0.021(2) 0.020(2) 0.018(2) 
C7 0.041(2) 0.074(3) 0.047(2) 0.019(2) 0.000(2) 0.011(2) 
C8 0.050(2) 0.059(2) 0.048(2) 0.009(2) 0.004(2) -0.002(2) 
C9 0.038(2) 0.049(2) 0.036(2) 0.0101(15) 0.0066(14) 0.0070(15) 
C10 0.044(2) 0.038(2) 0.036(2) 0.0105(14) 0.0143(15) 0.0083(14) 
C11 0.042(2) 0.041(2) 0.041(2) -0.0034(15) 0.009(2) -0.0043(15) 
C12 0.042(2) 0.043(2) 0.037(2) -0.001(2) 0.0023(14) -0.0010(15) 
C13 0.030(2) 0.0254(14) 0.035(2) -0.0008(12) 0.0047(13) -0.0053(12) 
C14 0.039(2) 0.034(2) 0.040(2) 0.0051(13) 0.0055(14) -0.0015(14) 
C15 0.039(2) 0.036(2) 0.057(2) 0.003(2) 0.008(2) 0.0096(14) 
C16 0.037(2) 0.038(2) 0.053(2) -0.010(2) 0.0145(15) 0.0056(14) 
C17 0.036(2) 0.030(2) 0.039(2) -0.0074(13) 0.0080(14) -0.0020(13) 
C18 0.046(2) 0.040(2) 0.043(2) -0.0063(15) 0.017(2) 0.000(2) 
C19 0.058(2) 0.048(2) 0.036(2) 0.0001(15) 0.016(2) -0.007(2) 
C20 0.044(2) 0.035(2) 0.040(2) 0.0018(14) -0.0013(15) 0.0003(14) 
C21 0.035(2) 0.029(2) 0.030(2) -0.0040(12) 0.0028(13) -0.0034(13) 
C22 0.030(2) 0.0226(14) 0.036(2) -0.0042(12) 0.0038(13) -0.0041(12) 
C23 0.032(2) 0.038(2) 0.034(2) -0.0002(14) 0.0065(13) -0.0033(14) 
C24 0.036(2) 0.038(2) 0.041(2) 0.0023(14) -0.0004(14) 0.000(2) 
C25 0.061(3) 0.059(2) 0.051(2) 0.003(2) 0.006(2) -0.008(2) 
C26 0.082(3) 0.053(2) 0.055(2) 0.006(2) -0.001(2) -0.014(2) 
C28 0.055(3) 0.047(2) 0.088(3) -0.021(2) -0.004(2) 0.013(2) 
C29 0.059(2) 0.059(2) 0.052(2) -0.009(2) 0.008(2) 0.011(2) 
C33 0.054(2) 0.040(2) 0.064(2) 0.006(2) 0.010(2) -0.006(2) 
C34 0.049(2) 0.051(2) 0.056(2) 0.002(2) 0.016(2) 0.002(2) 
C35 0.070(3) 0.074(3) 0.068(3) -0.004(2) 0.035(2) -0.003(2) 
C36 0.054(3) 0.057(3) 0.112(4) -0.021(3) 0.039(3) -0.001(2) 
C37 0.060(2) 0.041(2) 0.056(2) 0.001(2) 0.008(2) -0.002(2) 
C38 0.070(3) 0.039(2) 0.061(2) 0.001(2) 0.011(2) 0.000(2) 
C40 0.067(3) 0.042(2) 0.092(3) -0.016(2) 0.025(2) 0.003(2) 
C41 0.069(3) 0.042(2) 0.058(2) -0.002(2) 0.008(2) 0.010(2) 
C45 0.039(2) 0.042(2) 0.047(2) 0.008(2) -0.002(2) -0.006(2) 
C46 0.043(2) 0.055(2) 0.060(2) 0.019(2) 0.008(2) 0.007(2) 
C47 0.050(2) 0.076(3) 0.050(2) 0.015(2) 0.016(2) -0.005(2) 
C48 0.038(2) 0.051(2) 0.068(2) -0.010(2) 0.016(2) -0.008(2) 
C27A 0.065(4) 0.030(3) 0.039(3) 0.004(2) 0.017(3) -0.008(3) 
C30A 0.047(3) 0.036(3) 0.043(3) 0.000(2) 0.004(3) -0.002(3) 
C31A 0.045(3) 0.039(3) 0.036(3) -0.003(3) 0.004(3) 0.000(3) 
C32A 0.056(4) 0.040(3) 0.054(4) 0.007(3) 0.034(3) -0.002(2) 
C39 0.066(3) 0.025(2) 0.067(2) 0.009(2) -0.009(2) -0.002(2) 
C42A 0.051(3) 0.048(2) 0.060(3) -0.001(2) 0.014(2) -0.006(2) 
C43A 0.046(3) 0.046(2) 0.073(3) -0.015(2) 0.011(2) -0.011(2) 
C44 0.044(2) 0.029(2) 0.055(2) 0.0008(15) 0.003(2) -0.0011(14) 

_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 
O1 C11 1.314(4) . ? 
O2 C11 1.213(4) . ? 
O3 C12 1.295(4) . ? 
O4 C12 1.212(4) . ? 
O5 C23 1.319(3) . ? 
O6 C23 1.209(3) . ? 
O7 C24 1.320(4) . ? 
O8 C24 1.211(4) . ? 
N1 C29 1.329(4) . ? 
N1 C25 1.334(4) . ? 
N2 C33 1.319(4) . ? 
N2 C34 1.326(4) . ? 
N3 C41 1.327(5) . ? 
N3 C37 1.335(4) . ? 
N4 C46 1.327(4) . ? 
N4 C45 1.328(4) . ? 
C1 C2 1.385(4) . ? 
C1 C10 1.415(4) . ? 
C1 C11 1.498(4) . ? 
C2 C3 1.378(5) . ? 
C3 C4 1.344(5) . ? 
C4 C5 1.421(5) . ? 
C5 C6 1.393(5) . ? 
C5 C10 1.440(4) . ? 
C6 C7 1.346(5) . ? 
C7 C8 1.416(5) . ? 
C8 C9 1.373(5) . ? 
C9 C10 1.428(4) . ? 
C9 C12 1.506(4) . ? 
C13 C14 1.378(4) . ? 
C13 C22 1.427(4) . ? 
C13 C23 1.488(4) . ? 
C14 C15 1.401(4) . ? 
C15 C16 1.351(4) . ? 
C16 C17 1.416(4) . ? 
C17 C18 1.410(4) . ? 
C17 C22 1.423(4) . ? 
C18 C19 1.364(5) . ? 
C19 C20 1.396(5) . ? 
C20 C21 1.368(4) . ? 
C21 C22 1.434(4) . ? 
C21 C24 1.493(4) . ? 
C25 C26 1.345(5) . ? 
C26 C27A 1.243(8) . ? 
C26 C27B 1.815(13) . ? 
C28 C27B 1.067(15) . ? 
C28 C29 1.373(5) . ? 
C28 C27A 1.533(7) . ? 
C33 C32A 1.284(7) . ? 
C33 C32B 1.69(2) . ? 
C34 C35 1.371(5) . ? 
C35 C36 1.362(6) . ? 
C36 C32B 1.012(14) . ? 
C36 C32A 1.528(8) . ? 
C37 C38 1.344(5) . ? 
C38 C39 1.365(5) . ? 
C40 C41 1.375(5) . ? 
C40 C39 1.410(5) . ? 
C45 C44 1.371(5) . ? 
C46 C47 1.367(5) . ? 
C47 C48 1.372(5) . ? 
C48 C44 1.383(5) . ? 
C27A C30A 1.507(8) . ? 
C30A C31A 1.304(8) . ? 
C31A C32A 1.444(9) . ? 
C39 C42A 1.452(5) . ? 
C42A C43A 1.279(5) . ? 
C43A C44 1.525(5) . ? 
C27B C30B 1.48(2) . ? 
C30B C31B 1.35(2) . ? 
C31B C32B 1.41(2) . ? 
C42B C30C 1.47(5) . ? 
C42B C43B 1.52(5) . ? 
C43B C31C 1.58(5) . ? 
C30C C31C 1.58(5) . ? 

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 
C29 N1 C25 117.3(3) . . ? 
C33 N2 C34 118.5(3) . . ? 
C41 N3 C37 118.4(3) . . ? 
C46 N4 C45 118.2(3) . . ? 
C2 C1 C10 120.4(3) . . ? 
C2 C1 C11 113.3(3) . . ? 
C10 C1 C11 126.2(3) . . ? 
C3 C2 C1 122.5(4) . . ? 
C4 C3 C2 118.9(3) . . ? 
C3 C4 C5 122.1(3) . . ? 
C6 C5 C4 121.2(3) . . ? 
C6 C5 C10 119.4(3) . . ? 
C4 C5 C10 119.4(3) . . ? 
C7 C6 C5 122.0(3) . . ? 
C6 C7 C8 119.8(3) . . ? 
C9 C8 C7 120.9(3) . . ? 
C8 C9 C10 120.1(3) . . ? 
C8 C9 C12 116.5(3) . . ? 
C10 C9 C12 123.1(3) . . ? 
C1 C10 C9 125.6(3) . . ? 
C1 C10 C5 116.6(3) . . ? 
C9 C10 C5 117.7(3) . . ? 
O2 C11 O1 124.6(3) . . ? 
O2 C11 C1 121.8(3) . . ? 
O1 C11 C1 113.3(3) . . ? 
O4 C12 O3 125.3(3) . . ? 
O4 C12 C9 120.9(3) . . ? 
O3 C12 C9 113.8(3) . . ? 
C14 C13 C22 119.6(3) . . ? 
C14 C13 C23 115.8(2) . . ? 
C22 C13 C23 124.1(2) . . ? 
C13 C14 C15 121.8(3) . . ? 
C16 C15 C14 119.4(3) . . ? 
C15 C16 C17 121.3(3) . . ? 
C18 C17 C16 120.2(3) . . ? 
C18 C17 C22 120.2(3) . . ? 
C16 C17 C22 119.5(3) . . ? 
C19 C18 C17 120.8(3) . . ? 
C18 C19 C20 119.3(3) . . ? 
C21 C20 C19 122.1(3) . . ? 
C20 C21 C22 119.8(3) . . ? 
C20 C21 C24 116.0(3) . . ? 
C22 C21 C24 123.9(3) . . ? 
C17 C22 C13 117.8(2) . . ? 
C17 C22 C21 117.1(3) . . ? 
C13 C22 C21 125.1(3) . . ? 
O6 C23 O5 124.2(3) . . ? 
O6 C23 C13 123.2(3) . . ? 
O5 C23 C13 112.3(2) . . ? 
O8 C24 O7 123.9(3) . . ? 
O8 C24 C21 123.1(3) . . ? 
O7 C24 C21 112.8(3) . . ? 
N1 C25 C26 124.6(4) . . ? 
C27A C26 C25 122.0(4) . . ? 
C25 C26 C27B 112.4(6) . . ? 
C27B C28 C29 133.9(8) . . ? 
C29 C28 C27A 115.4(4) . . ? 
N1 C29 C28 122.8(4) . . ? 
C32A C33 N2 128.8(4) . . ? 
N2 C33 C32B 114.2(6) . . ? 
N2 C34 C35 122.1(4) . . ? 
C36 C35 C34 118.8(4) . . ? 
C32B C36 C35 127.5(9) . . ? 
C35 C36 C32A 118.8(4) . . ? 
N3 C37 C38 123.6(4) . . ? 
C37 C38 C39 119.8(4) . . ? 
C41 C40 C39 119.3(4) . . ? 
N3 C41 C40 121.5(4) . . ? 
N4 C45 C44 123.6(3) . . ? 
N4 C46 C47 122.5(3) . . ? 
C46 C47 C48 118.8(3) . . ? 
C47 C48 C44 119.6(3) . . ? 
C26 C27A C30A 120.7(5) . . ? 
C26 C27A C28 117.9(5) . . ? 
C30A C27A C28 121.2(6) . . ? 
C31A C30A C27A 127.9(6) . . ? 
C30A C31A C32A 126.9(6) . . ? 
C33 C32A C31A 123.1(6) . . ? 
C33 C32A C36 113.0(5) . . ? 
C31A C32A C36 123.9(6) . . ? 
C38 C39 C40 117.4(3) . . ? 
C38 C39 C42A 117.8(4) . . ? 
C40 C39 C42A 124.8(4) . . ? 
C43A C42A C39 126.1(4) . . ? 
C42A C43A C44 125.4(4) . . ? 
C45 C44 C48 117.3(3) . . ? 
C45 C44 C43A 117.3(3) . . ? 
C48 C44 C43A 125.3(3) . . ? 
C28 C27B C30B 125.6(14) . . ? 
C28 C27B C26 108.8(10) . . ? 
C30B C27B C26 125.3(12) . . ? 
C31B C30B C27B 128.3(16) . . ? 
C30B C31B C32B 129.7(17) . . ? 
C36 C32B C31B 118.6(15) . . ? 
C36 C32B C33 118.8(12) . . ? 
C31B C32B C33 122.4(14) . . ? 
C30C C42B C43B 93.0(28) . . ? 
C31C C43B C42B 89.1(24) . . ? 
C42B C30C C31C 91.0(26) . . ? 
C43B C31C C30C 86.6(24) . . ? 

_refine_diff_density_max    0.470 
_refine_diff_density_min   -0.243 
_refine_diff_density_rms    0.050 

#===END 


data_mcg212 

_database_code_CSD	186039


_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C48 N4 O8 H36' 
_chemical_formula_weight          796.81 
_chemical_melting_point           ? 
_chemical_compound_source         ? 

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

_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    'P 21/n '

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

_cell_length_a                    10.169(2) 
_cell_length_b                    34.357(7) 
_cell_length_c                    11.181(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  100.32(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      3842.9(13) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 

_exptl_crystal_description        block 
_exptl_crystal_colour             colorless 
_exptl_crystal_size_max           0.30 
_exptl_crystal_size_mid           0.25 
_exptl_crystal_size_min           0.20 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.377 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              1664 
_exptl_absorpt_coefficient_mu     0.095 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      0.71070 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        ? 
_diffrn_measurement_method        ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             18767 
_diffrn_reflns_av_R_equivalents   0.0596 
_diffrn_reflns_av_sigmaI/netI     0.0457 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -40 
_diffrn_reflns_limit_k_max        40 
_diffrn_reflns_limit_l_min        -12 
_diffrn_reflns_limit_l_max        13 
_diffrn_reflns_theta_min          2.99 
_diffrn_reflns_theta_max          22.50 
_reflns_number_total              4994 
_reflns_number_observed           3714 
_reflns_observed_criterion        >2sigma(I) 

_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 

_refine_special_details 
; 
Refinement on F^2^ for ALL reflections except for 338 with very negative F^2^ 
or flagged by the user for potential systematic errors.  Weighted R-factors 
wR and all goodnesses 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 observed criterion 
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0636P)^2^+3.1809P] 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     ? 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          4656 
_refine_ls_number_parameters      540 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0804 
_refine_ls_R_factor_obs           0.0557 
_refine_ls_wR_factor_all          0.1471 
_refine_ls_wR_factor_obs          0.1299 
_refine_ls_goodness_of_fit_all    1.028 
_refine_ls_goodness_of_fit_obs    1.086 
_refine_ls_restrained_S_all       1.040 
_refine_ls_restrained_S_obs       1.086 
_refine_ls_shift/esd_max          0.000 
_refine_ls_shift/esd_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_thermal_displace_type 
_atom_site_occupancy 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_group 
O1 O 1.0461(2) -0.07273(7) 1.3325(2) 0.0464(6) Uani 1 d . . 
H1O H 0.9811(19) -0.0610(8) 1.2909(2) 0.056 Uiso 1 calc R . 
O2 O 1.0882(3) -0.09003(7) 1.1499(2) 0.0591(7) Uani 1 d . . 
O3 O 1.2265(3) 0.00233(8) 1.4533(2) 0.0569(7) Uani 1 d . . 
H3O H 1.1858(33) 0.0197(6) 1.4082(3) 0.068 Uiso 1 calc R . 
O4 O 1.2643(2) -0.02158(7) 1.2762(2) 0.0564(7) Uiso 1 d . . 
O5 O 0.0354(2) 0.17163(6) 1.0034(2) 0.0452(6) Uani 1 d . . 
H5O H 0.0889(28) 0.1635(2) 0.9599(25) 0.054 Uiso 1 calc R . 
O6 O 0.0645(3) 0.22845(7) 0.9140(2) 0.0610(7) Uani 1 d . . 
O7 O 0.2008(2) 0.21695(6) 1.2002(2) 0.0479(6) Uani 1 d . . 
H7O H 0.2758(16) 0.2135(2) 1.1803(31) 0.057 Uiso 1 calc R . 
O8 O 0.2256(2) 0.15465(8) 1.2594(2) 0.0617(7) Uani 1 d . . 
N1 N 0.8437(3) -0.03495(8) 1.1973(3) 0.0491(7) Uani 1 d . . 
N2 N 0.2159(3) 0.13404(8) 0.8938(3) 0.0441(7) Uani 1 d . . 
N3 N 1.0772(3) 0.05482(8) 1.3297(3) 0.0499(8) Uani 1 d . . 
N4 N 0.4167(3) 0.20554(8) 1.1124(3) 0.0479(7) Uani 1 d . . 
C1 C 1.2343(4) -0.11185(10) 1.3252(3) 0.0479(9) Uani 1 d . . 
C2 C 1.2375(4) -0.15021(12) 1.2939(4) 0.0664(12) Uani 1 d . . 
H2 H 1.1727(4) -0.16009(12) 1.2291(4) 0.080 Uiso 1 calc R . 
C3 C 1.3382(6) -0.17586(13) 1.3582(5) 0.084(2) Uani 1 d . . 
H3 H 1.3400(6) -0.20261(13) 1.3369(5) 0.101 Uiso 1 calc R . 
C4 C 1.4301(5) -0.1611(2) 1.4491(5) 0.085(2) Uani 1 d . . 
H4 H 1.4957(5) -0.1781(2) 1.4919(5) 0.102 Uiso 1 calc R . 
C5 C 1.4330(4) -0.12209(14) 1.4830(4) 0.0700(13) Uani 1 d . . 
C6 C 1.5342(4) -0.1073(2) 1.5790(4) 0.078(2) Uani 1 d . . 
H6 H 1.6015(4) -0.1245(2) 1.6184(4) 0.094 Uiso 1 calc R . 
C7 C 1.5360(4) -0.0698(2) 1.6144(4) 0.0833(15) Uani 1 d . . 
H7 H 1.6009(4) -0.0609(2) 1.6807(4) 0.100 Uiso 1 calc R . 
C8 C 1.4416(4) -0.04438(14) 1.5525(3) 0.0651(12) Uani 1 d . . 
H8 H 1.4429(4) -0.01794(14) 1.5776(3) 0.078 Uiso 1 calc R . 
C9 C 1.3462(3) -0.05610(12) 1.4560(3) 0.0505(10) Uani 1 d . . 
C10 C 1.3344(3) -0.09620(12) 1.4192(3) 0.0517(10) Uani 1 d . . 
C11 C 1.1169(3) -0.08977(9) 1.2597(3) 0.0436(8) Uani 1 d . . 
C12 C 1.2720(3) -0.02358(11) 1.3871(3) 0.0479(9) Uani 1 d . . 
C13 C -0.0706(3) 0.22634(9) 1.0677(3) 0.0364(8) Uani 1 d . . 
C14 C -0.1570(3) 0.25499(9) 1.0171(3) 0.0448(9) Uani 1 d . . 
H14 H -0.1480(3) 0.26567(9) 0.9406(3) 0.054 Uiso 1 calc R . 
C15 C -0.2584(3) 0.26880(10) 1.0762(3) 0.0511(9) Uani 1 d . . 
H15 H -0.3126(3) 0.29012(10) 1.0433(3) 0.061 Uiso 1 calc R . 
C16 C -0.2786(3) 0.25164(10) 1.1800(3) 0.0475(9) Uani 1 d . . 
H16 H -0.3513(3) 0.25994(10) 1.2165(3) 0.057 Uiso 1 calc R . 
C17 C -0.1947(3) 0.22180(9) 1.2354(3) 0.0408(8) Uani 1 d . . 
C18 C -0.2204(3) 0.20224(10) 1.3397(3) 0.0480(9) Uani 1 d . . 
H18 H -0.2985(3) 0.20849(10) 1.3712(3) 0.058 Uiso 1 calc R . 
C19 C -0.1358(4) 0.17473(10) 1.3957(3) 0.0510(9) Uani 1 d . . 
H19 H -0.1584(4) 0.16016(10) 1.4614(3) 0.061 Uiso 1 calc R . 
C20 C -0.0140(4) 0.16789(10) 1.3560(3) 0.0475(9) Uani 1 d . . 
H20 H 0.0486(4) 0.15014(10) 1.3995(3) 0.057 Uiso 1 calc R . 
C21 C 0.0158(3) 0.18627(9) 1.2560(3) 0.0377(8) Uani 1 d . . 
C22 C -0.0804(3) 0.21113(9) 1.1849(3) 0.0346(8) Uani 1 d . . 
C23 C 0.0197(3) 0.20960(10) 0.9885(3) 0.0408(8) Uani 1 d . . 
C24 C 0.1566(3) 0.18348(11) 1.2363(3) 0.0441(8) Uani 1 d . . 
C25 C 0.8678(4) -0.02454(11) 1.0901(4) 0.0574(10) Uani 1 d . . 
H25 H 0.9363(4) -0.03775(11) 1.0586(4) 0.069 Uiso 1 calc R . 
C26 C 0.7982(4) 0.00468(11) 1.0210(3) 0.0558(10) Uani 1 d . . 
H26 H 0.8184(4) 0.01103(11) 0.9436(3) 0.067 Uiso 1 calc R . 
C27 C 0.6983(3) 0.02477(9) 1.0658(3) 0.0433(8) Uani 1 d . . 
C28 C 0.6676(4) 0.01062(10) 1.1726(3) 0.0493(9) Uani 1 d . . 
H28 H 0.5940(4) 0.02123(10) 1.2032(3) 0.059 Uiso 1 calc R . 
C29 C 0.7418(4) -0.01853(10) 1.2355(3) 0.0524(9) Uani 1 d . . 
H29 H 0.7187(4) -0.02724(10) 1.3098(3) 0.063 Uiso 1 calc R . 
C30 C 0.6547(3) 0.06324(10) 1.0095(3) 0.0475(9) Uani 1 d . . 
H30 H 0.6542(3) 0.06309(10) 0.9200(3) 0.057 Uiso 1 calc R . 
C31 C 0.5266(3) 0.08215(9) 1.0391(3) 0.0474(9) Uani 1 d . . 
H31 H 0.4849(3) 0.06510(9) 1.0945(3) 0.057 Uiso 1 calc R . 
C32 C 0.4215(3) 0.09771(9) 0.9368(3) 0.0422(8) Uani 1 d . . 
C33 C 0.3093(3) 0.11481(9) 0.9695(3) 0.0441(8) Uani 1 d . . 
H33 H 0.2985(3) 0.11259(9) 1.0519(3) 0.053 Uiso 1 calc R . 
C34 C 0.2277(3) 0.13548(10) 0.7776(3) 0.0474(9) Uani 1 d . . 
H34 H 0.1611(3) 0.14877(10) 0.7220(3) 0.057 Uiso 1 calc R . 
C35 C 0.3322(3) 0.11858(10) 0.7344(3) 0.0520(9) Uani 1 d . . 
H35 H 0.3369(3) 0.11977(10) 0.6503(3) 0.062 Uiso 1 calc R . 
C36 C 0.4306(3) 0.09975(10) 0.8155(3) 0.0486(9) Uani 1 d . . 
H36 H 0.5045(3) 0.08824(10) 0.7875(3) 0.058 Uiso 1 calc R . 
C37 C 1.0856(3) 0.06692(11) 1.2180(3) 0.0575(10) Uani 1 d . . 
H37 H 1.1685(3) 0.06361(11) 1.1913(3) 0.069 Uiso 1 calc R . 
C38 C 0.9833(3) 0.08371(10) 1.1393(3) 0.0505(9) Uani 1 d . . 
H38 H 0.9973(3) 0.09259(10) 1.0621(3) 0.061 Uiso 1 calc R . 
C39 C 0.8598(3) 0.08778(9) 1.1719(3) 0.0438(9) Uani 1 d . . 
C40 C 0.8512(4) 0.07766(10) 1.2884(4) 0.0522(10) Uani 1 d . . 
H40 H 0.7700(4) 0.08185(10) 1.3173(4) 0.063 Uiso 1 calc R . 
C41 C 0.9600(4) 0.06128(10) 1.3654(3) 0.0542(10) Uani 1 d . . 
H41 H 0.9509(4) 0.05445(10) 1.4458(3) 0.065 Uiso 1 calc R . 
C42 C 0.7410(3) 0.09899(10) 1.0751(3) 0.0458(9) Uani 1 d . . 
H42 H 0.7703(3) 0.11639(10) 1.0131(3) 0.055 Uiso 1 calc R . 
C43 C 0.6158(3) 0.11548(9) 1.1148(3) 0.0459(9) Uani 1 d . . 
H43 H 0.6201(3) 0.11150(9) 1.2041(3) 0.055 Uiso 1 calc R . 
C44 C 0.5713(3) 0.15599(9) 1.0795(3) 0.0407(8) Uani 1 d . . 
C45 C 0.4876(3) 0.17368(9) 1.1469(3) 0.0438(9) Uani 1 d . . 
H45 H 0.4800(3) 0.16242(9) 1.2229(3) 0.053 Uiso 1 calc R . 
C46 C 0.4293(4) 0.22199(10) 1.0075(4) 0.0555(10) Uani 1 d . . 
H46 H 0.3774(4) 0.24440(10) 0.9811(4) 0.067 Uiso 1 calc R . 
C47 C 0.5147(4) 0.20770(11) 0.9360(4) 0.0563(10) Uani 1 d . . 
H47 H 0.5240(4) 0.22058(11) 0.8628(4) 0.068 Uiso 1 calc R . 
C48 C 0.5872(3) 0.17424(10) 0.9720(3) 0.0483(9) Uani 1 d . . 
H48 H 0.6471(3) 0.16391(10) 0.9238(3) 0.058 Uiso 1 calc R . 

loop_ 
_atom_site_aniso_label 
_atom_site_aniso_U_11 
_atom_site_aniso_U_22 
_atom_site_aniso_U_33 
_atom_site_aniso_U_23 
_atom_site_aniso_U_13 
_atom_site_aniso_U_12 
O1 0.0369(14) 0.0577(15) 0.0446(14) 0.0051(11) 0.0070(11) 0.0138(11) 
O2 0.066(2) 0.070(2) 0.038(2) -0.0029(12) 0.0031(13) 0.0117(13) 
O3 0.057(2) 0.071(2) 0.0397(14) 0.0075(13) -0.0018(13) 0.0006(13) 
O5 0.0437(14) 0.0485(15) 0.0461(14) -0.0055(11) 0.0152(11) 0.0038(11) 
O6 0.061(2) 0.067(2) 0.063(2) 0.0183(14) 0.0338(15) 0.0078(13) 
O7 0.0314(13) 0.0527(15) 0.060(2) -0.0044(12) 0.0104(12) -0.0023(11) 
O8 0.0424(15) 0.068(2) 0.074(2) 0.0226(14) 0.0070(13) 0.0114(13) 
N1 0.044(2) 0.048(2) 0.055(2) 0.0014(15) 0.005(2) 0.0042(14) 
N2 0.036(2) 0.047(2) 0.049(2) -0.0025(14) 0.0087(14) 0.0006(13) 
N3 0.042(2) 0.063(2) 0.043(2) 0.0041(15) 0.0005(14) -0.0027(14) 
N4 0.034(2) 0.043(2) 0.066(2) 0.003(2) 0.0078(15) 0.0010(14) 
C1 0.047(2) 0.054(2) 0.048(2) 0.014(2) 0.023(2) 0.014(2) 
C2 0.078(3) 0.061(3) 0.071(3) 0.015(2) 0.043(2) 0.017(2) 
C3 0.101(4) 0.058(3) 0.112(4) 0.031(3) 0.072(4) 0.037(3) 
C4 0.070(3) 0.103(4) 0.094(4) 0.054(3) 0.049(3) 0.043(3) 
C5 0.051(3) 0.092(4) 0.076(3) 0.053(3) 0.035(2) 0.031(2) 
C6 0.030(2) 0.143(5) 0.064(3) 0.065(3) 0.014(2) 0.034(3) 
C7 0.045(3) 0.135(5) 0.071(3) 0.044(3) 0.012(2) 0.004(3) 
C8 0.041(2) 0.107(3) 0.045(2) 0.032(2) 0.001(2) -0.004(2) 
C9 0.028(2) 0.084(3) 0.039(2) 0.029(2) 0.003(2) 0.002(2) 
C10 0.035(2) 0.075(3) 0.049(2) 0.033(2) 0.021(2) 0.021(2) 
C11 0.042(2) 0.044(2) 0.044(2) 0.000(2) 0.008(2) 0.001(2) 
C12 0.036(2) 0.078(3) 0.029(2) 0.014(2) 0.004(2) -0.012(2) 
C13 0.026(2) 0.041(2) 0.042(2) -0.003(2) 0.0055(15) -0.0048(15) 
C14 0.037(2) 0.046(2) 0.050(2) 0.004(2) 0.005(2) -0.002(2) 
C15 0.037(2) 0.055(2) 0.060(3) -0.003(2) 0.006(2) 0.009(2) 
C16 0.033(2) 0.056(2) 0.054(2) -0.012(2) 0.011(2) 0.002(2) 
C17 0.035(2) 0.047(2) 0.040(2) -0.012(2) 0.006(2) -0.007(2) 
C18 0.042(2) 0.057(2) 0.049(2) -0.013(2) 0.017(2) -0.010(2) 
C19 0.059(2) 0.057(2) 0.041(2) -0.005(2) 0.021(2) -0.015(2) 
C20 0.055(2) 0.045(2) 0.043(2) 0.002(2) 0.009(2) -0.004(2) 
C21 0.034(2) 0.042(2) 0.037(2) -0.005(2) 0.007(2) -0.0040(15) 
C22 0.032(2) 0.036(2) 0.037(2) -0.0075(15) 0.008(2) -0.0060(14) 
C23 0.030(2) 0.047(2) 0.045(2) 0.002(2) 0.006(2) -0.001(2) 
C24 0.042(2) 0.050(2) 0.037(2) 0.004(2) -0.001(2) 0.000(2) 
C25 0.053(2) 0.063(3) 0.059(3) 0.001(2) 0.020(2) 0.024(2) 
C26 0.064(3) 0.063(2) 0.044(2) 0.005(2) 0.018(2) 0.013(2) 
C27 0.040(2) 0.038(2) 0.049(2) 0.002(2) -0.002(2) 0.005(2) 
C28 0.053(2) 0.047(2) 0.052(2) -0.001(2) 0.019(2) 0.010(2) 
C29 0.058(2) 0.053(2) 0.046(2) 0.004(2) 0.011(2) 0.006(2) 
C30 0.042(2) 0.054(2) 0.047(2) -0.001(2) 0.009(2) 0.004(2) 
C31 0.044(2) 0.045(2) 0.054(2) 0.004(2) 0.012(2) 0.005(2) 
C32 0.038(2) 0.041(2) 0.048(2) 0.000(2) 0.007(2) 0.000(2) 
C33 0.042(2) 0.042(2) 0.049(2) 0.001(2) 0.008(2) 0.001(2) 
C34 0.032(2) 0.057(2) 0.051(2) 0.005(2) 0.001(2) 0.001(2) 
C35 0.045(2) 0.067(2) 0.046(2) 0.005(2) 0.013(2) -0.003(2) 
C36 0.035(2) 0.052(2) 0.060(3) -0.002(2) 0.013(2) 0.006(2) 
C37 0.033(2) 0.086(3) 0.053(3) 0.011(2) 0.006(2) 0.007(2) 
C38 0.041(2) 0.068(2) 0.041(2) 0.006(2) 0.004(2) 0.004(2) 
C39 0.042(2) 0.040(2) 0.048(2) -0.002(2) 0.004(2) -0.004(2) 
C40 0.041(2) 0.053(2) 0.064(3) -0.003(2) 0.014(2) 0.010(2) 
C41 0.060(3) 0.059(2) 0.045(2) -0.002(2) 0.013(2) -0.006(2) 
C42 0.038(2) 0.051(2) 0.049(2) 0.006(2) 0.009(2) 0.002(2) 
C43 0.042(2) 0.049(2) 0.047(2) -0.003(2) 0.009(2) 0.004(2) 
C44 0.039(2) 0.039(2) 0.042(2) 0.000(2) -0.001(2) -0.0012(15) 
C45 0.041(2) 0.043(2) 0.046(2) 0.000(2) 0.004(2) -0.007(2) 
C46 0.046(2) 0.045(2) 0.073(3) 0.012(2) 0.005(2) 0.008(2) 
C47 0.055(2) 0.055(2) 0.059(2) 0.019(2) 0.013(2) 0.004(2) 
C48 0.038(2) 0.053(2) 0.054(2) -0.005(2) 0.009(2) -0.002(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 
O1 C11 1.317(4) . ? 
O2 C11 1.210(4) . ? 
O3 C12 1.295(4) . ? 
O4 C12 1.230(4) . ? 
O5 C23 1.321(4) . ? 
O6 C23 1.206(4) . ? 
O7 C24 1.324(4) . ? 
O8 C24 1.214(4) . ? 
N1 C25 1.316(4) . ? 
N1 C29 1.317(4) . ? 
N2 C34 1.327(4) . ? 
N2 C33 1.329(4) . ? 
N3 C37 1.334(4) . ? 
N3 C41 1.341(4) . ? 
N4 C46 1.328(5) . ? 
N4 C45 1.329(4) . ? 
C1 C2 1.366(5) . ? 
C1 C10 1.431(5) . ? 
C1 C11 1.491(5) . ? 
C2 C3 1.442(6) . ? 
C3 C4 1.350(7) . ? 
C4 C5 1.392(7) . ? 
C5 C10 1.431(5) . ? 
C5 C6 1.439(7) . ? 
C6 C7 1.348(7) . ? 
C7 C8 1.388(6) . ? 
C8 C9 1.376(5) . ? 
C9 C10 1.436(5) . ? 
C9 C12 1.484(5) . ? 
C13 C14 1.373(4) . ? 
C13 C22 1.430(4) . ? 
C13 C23 1.500(4) . ? 
C14 C15 1.403(5) . ? 
C15 C16 1.350(5) . ? 
C16 C17 1.405(5) . ? 
C17 C18 1.410(5) . ? 
C17 C22 1.428(4) . ? 
C18 C19 1.353(5) . ? 
C19 C20 1.409(5) . ? 
C20 C21 1.364(4) . ? 
C21 C22 1.428(4) . ? 
C21 C24 1.490(5) . ? 
C25 C26 1.382(5) . ? 
C26 C27 1.393(5) . ? 
C27 C28 1.376(5) . ? 
C27 C30 1.496(4) . ? 
C28 C29 1.370(5) . ? 
C30 C31 1.543(5) . ? 
C30 C42 1.608(5) . ? 
C31 C32 1.517(5) . ? 
C31 C43 1.604(5) . ? 
C32 C36 1.378(5) . ? 
C32 C33 1.389(5) . ? 
C34 C35 1.372(5) . ? 
C35 C36 1.385(5) . ? 
C37 C38 1.364(5) . ? 
C38 C39 1.375(5) . ? 
C39 C40 1.367(5) . ? 
C39 C42 1.520(5) . ? 
C40 C41 1.393(5) . ? 
C42 C43 1.531(5) . ? 
C43 C44 1.495(4) . ? 
C44 C45 1.375(5) . ? 
C44 C48 1.390(5) . ? 
C46 C47 1.372(5) . ? 
C47 C48 1.386(5) . ? 

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 
C25 N1 C29 117.7(3) . . ? 
C34 N2 C33 117.5(3) . . ? 
C37 N3 C41 115.8(3) . . ? 
C46 N4 C45 118.2(3) . . ? 
C2 C1 C10 120.3(3) . . ? 
C2 C1 C11 114.8(4) . . ? 
C10 C1 C11 124.8(3) . . ? 
C1 C2 C3 120.6(5) . . ? 
C4 C3 C2 118.7(5) . . ? 
C3 C4 C5 123.0(4) . . ? 
C4 C5 C10 118.9(5) . . ? 
C4 C5 C6 121.3(4) . . ? 
C10 C5 C6 119.8(5) . . ? 
C7 C6 C5 121.7(4) . . ? 
C6 C7 C8 119.0(5) . . ? 
C9 C8 C7 122.3(5) . . ? 
C8 C9 C10 121.0(3) . . ? 
C8 C9 C12 114.1(4) . . ? 
C10 C9 C12 124.4(3) . . ? 
C1 C10 C5 118.4(4) . . ? 
C1 C10 C9 125.6(3) . . ? 
C5 C10 C9 116.0(4) . . ? 
O2 C11 O1 124.8(3) . . ? 
O2 C11 C1 121.4(3) . . ? 
O1 C11 C1 113.6(3) . . ? 
O4 C12 O3 125.0(3) . . ? 
O4 C12 C9 120.0(4) . . ? 
O3 C12 C9 114.9(3) . . ? 
C14 C13 C22 119.7(3) . . ? 
C14 C13 C23 116.5(3) . . ? 
C22 C13 C23 123.5(3) . . ? 
C13 C14 C15 121.2(3) . . ? 
C16 C15 C14 119.7(3) . . ? 
C15 C16 C17 121.6(3) . . ? 
C16 C17 C18 121.6(3) . . ? 
C16 C17 C22 119.1(3) . . ? 
C18 C17 C22 119.3(3) . . ? 
C19 C18 C17 121.3(3) . . ? 
C18 C19 C20 119.5(3) . . ? 
C21 C20 C19 121.2(3) . . ? 
C20 C21 C22 120.2(3) . . ? 
C20 C21 C24 116.8(3) . . ? 
C22 C21 C24 122.4(3) . . ? 
C17 C22 C21 117.2(3) . . ? 
C17 C22 C13 117.6(3) . . ? 
C21 C22 C13 125.1(3) . . ? 
O6 C23 O5 124.4(3) . . ? 
O6 C23 C13 123.3(3) . . ? 
O5 C23 C13 112.1(3) . . ? 
O8 C24 O7 124.0(3) . . ? 
O8 C24 C21 123.7(3) . . ? 
O7 C24 C21 112.1(3) . . ? 
N1 C25 C26 123.1(3) . . ? 
C25 C26 C27 119.5(3) . . ? 
C28 C27 C26 115.5(3) . . ? 
C28 C27 C30 125.5(3) . . ? 
C26 C27 C30 117.8(3) . . ? 
C29 C28 C27 121.0(3) . . ? 
N1 C29 C28 122.6(3) . . ? 
C27 C30 C31 118.7(3) . . ? 
C27 C30 C42 112.7(3) . . ? 
C31 C30 C42 89.6(2) . . ? 
C32 C31 C30 119.6(3) . . ? 
C32 C31 C43 113.7(3) . . ? 
C30 C31 C43 89.7(2) . . ? 
C36 C32 C33 116.2(3) . . ? 
C36 C32 C31 126.7(3) . . ? 
C33 C32 C31 116.8(3) . . ? 
N2 C33 C32 124.7(3) . . ? 
N2 C34 C35 122.7(3) . . ? 
C34 C35 C36 118.8(3) . . ? 
C32 C36 C35 120.0(3) . . ? 
N3 C37 C38 124.5(3) . . ? 
C37 C38 C39 120.0(3) . . ? 
C40 C39 C38 116.3(3) . . ? 
C40 C39 C42 124.4(3) . . ? 
C38 C39 C42 119.0(3) . . ? 
C39 C40 C41 120.8(3) . . ? 
N3 C41 C40 122.2(3) . . ? 
C39 C42 C43 118.9(3) . . ? 
C39 C42 C30 115.5(3) . . ? 
C43 C42 C30 90.0(2) . . ? 
C44 C43 C42 119.7(3) . . ? 
C44 C43 C31 114.2(3) . . ? 
C42 C43 C31 90.2(2) . . ? 
C45 C44 C48 117.0(3) . . ? 
C45 C44 C43 117.0(3) . . ? 
C48 C44 C43 124.9(3) . . ? 
N4 C45 C44 124.2(3) . . ? 
N4 C46 C47 122.2(3) . . ? 
C46 C47 C48 119.1(3) . . ? 
C47 C48 C44 119.1(3) . . ? 

_refine_diff_density_max    0.389 
_refine_diff_density_min   -0.336 
_refine_diff_density_rms    0.042