
data_sska93

_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_absolute_configuration  ad
# syn absolute configuration from synthetic procedure
# ad  absolute configuration from anomalous dispersion effects
# rm  absolute configuration from reference to a chiral reference molecule 
of known abs. conf.

_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety
'C27 H40 N2 1-, C8 H12, Cl 1-, Rh 2+'
_chemical_formula_sum
'C35 H52 Cl N2 Rh'
_chemical_formula_weight          639.15

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'
'Cl'  'Cl'   0.1484   0.1585
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Rh'  'Rh'  -1.1178   0.9187
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting            Monoclinic
_symmetry_space_group_name_H-M    P21

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

_cell_length_a                    9.6720(2)
_cell_length_b                    17.9370(5)
_cell_length_c                    10.5920(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  116.4921(12)
_cell_angle_gamma                 90.00
_cell_volume                      1644.62(7)
_cell_formula_units_Z             2
_cell_measurement_temperature     153(2)
_cell_measurement_reflns_used     3744
_cell_measurement_theta_min       1
_cell_measurement_theta_max       27.5

_exptl_crystal_description        plates
_exptl_crystal_colour             yellow
_exptl_crystal_size_max           0.20
_exptl_crystal_size_mid           0.18
_exptl_crystal_size_min           0.09
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.291
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              676
_exptl_absorpt_coefficient_mu     0.625
_exptl_absorpt_correction_type    none
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?

_exptl_special_details
;
?
;

_diffrn_ambient_temperature       153(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   'Nonius Kappa CCD'
_diffrn_measurement_method        ω-scans
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             7171
_diffrn_reflns_av_R_equivalents   0.0000
_diffrn_reflns_av_sigmaI/netI     0.0980
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_k_min        -23
_diffrn_reflns_limit_k_max        23
_diffrn_reflns_limit_l_min        -13
_diffrn_reflns_limit_l_max        13
_diffrn_reflns_theta_min          2.15
_diffrn_reflns_theta_max          27.49
_reflns_number_total              7171
_reflns_number_gt                 5231
_reflns_threshold_expression      >2sigma(I)

_publ_section_references
;
Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C.,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. Sir97.
(1999) J. Appl. Cryst. 32, 115-119.

Otwinowski, Z. and Minor, W.  (1997).  Methods in Enzymology,
276, Macromolecular Crystallography, part A, 307-326, C. W. Carter,
Jr. and R. M. Sweets, Eds., Academic Press.

Sheldrick, G. M.  (1998).  SHELXTL/PC.  Release 5.10.  Siemens
Analytical X-ray Instruments, Inc., Madison, WI, USA.


;
_computing_data_collection        'Collect software, Nonius B.V. 1998'
_computing_cell_refinement        'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C.,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_computing_structure_refinement   'XL SHELXTL/PC, Siemens Analytical'
_computing_molecular_graphics     'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material   ?



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

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0644P)²+2.1975P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    0.00
_refine_ls_number_reflns          7171
_refine_ls_number_parameters      374
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.1066
_refine_ls_R_factor_gt            0.0685
_refine_ls_wR_factor_ref          0.1636
_refine_ls_wR_factor_gt           0.1464
_refine_ls_goodness_of_fit_ref    1.114
_refine_ls_restrained_S_all       1.114
_refine_ls_shift/su_max           0.008
_refine_ls_shift/su_mean          0.001

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
Rh1 Rh 0.48113(6) 0.54597(2) 0.45834(5) 0.03490(16) Uani 1 1 d . . .
Cl1 Cl 0.2139(2) 0.51227(11) 0.3734(2) 0.0506(5) Uani 1 1 d . . .
N1 N 0.5214(6) 0.5683(3) 0.7581(6) 0.0275(13) Uani 1 1 d . . .
N2 N 0.5080(7) 0.4442(3) 0.6865(6) 0.0269(14) Uani 1 1 d . . .
C1 C 0.5156(8) 0.5184(4) 0.6617(7) 0.0330(16) Uani 1 1 d . . .
C2 C 0.5095(8) 0.5554(6) 0.8906(7) 0.0396(17) Uani 1 1 d . . .
H2A H 0.4165 0.5261 0.8708 0.059 Uiso 1 1 calc R . .
H2B H 0.5034 0.6034 0.9320 0.059 Uiso 1 1 calc R . .
H2C H 0.6008 0.5281 0.9570 0.059 Uiso 1 1 calc R . .
C3 C 0.5580(9) 0.6454(4) 0.7429(7) 0.0278(16) Uani 1 1 d . . .
C4 C 0.7114(8) 0.6688(4) 0.8219(7) 0.0327(15) Uani 1 1 d . . .
C5 C 0.7451(9) 0.7441(4) 0.8085(8) 0.0377(17) Uani 1 1 d . . .
H5 H 0.8479 0.7618 0.8600 0.045 Uiso 1 1 calc R . .
C6 C 0.6317(9) 0.7924(4) 0.7221(8) 0.0422(19) Uani 1 1 d . . .
H6 H 0.6572 0.8425 0.7120 0.051 Uiso 1 1 calc R . .
C7 C 0.4809(9) 0.7681(4) 0.6501(7) 0.0407(18) Uani 1 1 d . . .
H7 H 0.4030 0.8024 0.5935 0.049 Uiso 1 1 calc R . .
C8 C 0.4403(8) 0.6942(4) 0.6587(7) 0.0325(16) Uani 1 1 d . . .
C9 C 0.8382(8) 0.6193(4) 0.9239(8) 0.0397(18) Uani 1 1 d . . .
H9 H 0.7969 0.5672 0.9098 0.048 Uiso 1 1 calc R . .
C10 C 0.8806(11) 0.6413(5) 1.0767(9) 0.050(2) Uani 1 1 d . . .
H10A H 0.9289 0.6908 1.0962 0.075 Uiso 1 1 calc R . .
H10B H 0.9532 0.6048 1.1411 0.075 Uiso 1 1 calc R . .
H10C H 0.7870 0.6426 1.0906 0.075 Uiso 1 1 calc R . .
C11 C 0.9842(9) 0.6183(5) 0.9020(10) 0.053(2) Uani 1 1 d . . .
H11A H 0.9558 0.6097 0.8021 0.080 Uiso 1 1 calc R . .
H11B H 1.0527 0.5782 0.9587 0.080 Uiso 1 1 calc R . .
H11C H 1.0375 0.6663 0.9312 0.080 Uiso 1 1 calc R . .
C12 C 0.2693(8) 0.6716(4) 0.5889(8) 0.0388(17) Uani 1 1 d . . .
H12 H 0.2651 0.6160 0.5814 0.047 Uiso 1 1 calc R . .
C13 C 0.1878(12) 0.6942(6) 0.6783(12) 0.058(3) Uani 1 1 d . . .
H13A H 0.1869 0.7487 0.6852 0.087 Uiso 1 1 calc R . .
H13B H 0.2430 0.6728 0.7730 0.087 Uiso 1 1 calc R . .
H13C H 0.0814 0.6755 0.6340 0.087 Uiso 1 1 calc R . .
C14 C 0.1825(10) 0.7025(5) 0.4411(9) 0.051(2) Uani 1 1 d . . .
H14A H 0.1742 0.7568 0.4456 0.076 Uiso 1 1 calc R . .
H14B H 0.0789 0.6806 0.3959 0.076 Uiso 1 1 calc R . .
H14C H 0.2383 0.6901 0.3861 0.076 Uiso 1 1 calc R . .
C15 C 0.4905(10) 0.3904(4) 0.5763(8) 0.0435(19) Uani 1 1 d . . .
H15A H 0.3804 0.3829 0.5139 0.065 Uiso 1 1 calc R . .
H15B H 0.5375 0.3429 0.6198 0.065 Uiso 1 1 calc R . .
H15C H 0.5417 0.4096 0.5213 0.065 Uiso 1 1 calc R . .
C16 C 0.5038(8) 0.4051(4) 0.8051(8) 0.0343(16) Uani 1 1 d . . .
C17 C 0.3591(9) 0.3874(4) 0.8000(10) 0.045(2) Uani 1 1 d . . .
C18 C 0.3625(13) 0.3414(5) 0.9079(12) 0.067(3) Uani 1 1 d . . .
H18 H 0.2670 0.3297 0.9084 0.080 Uiso 1 1 calc R . .
C19 C 0.4917(17) 0.3127(6) 1.0106(14) 0.069(3) Uani 1 1 d . . .
H19 H 0.4870 0.2805 1.0798 0.083 Uiso 1 1 calc R . .
C20 C 0.6336(12) 0.3314(4) 1.0136(9) 0.051(2) Uani 1 1 d . . .
H20 H 0.7265 0.3124 1.0869 0.061 Uiso 1 1 calc R . .
C21 C 0.6408(9) 0.3775(4) 0.9102(8) 0.0362(16) Uani 1 1 d . . .
C22 C 0.2088(11) 0.4187(6) 0.6830(14) 0.063(3) Uani 1 1 d . . .
H22 H 0.2355 0.4537 0.6237 0.075 Uiso 1 1 calc R . .
C23 C 0.1161(12) 0.4618(6) 0.7461(18) 0.107(5) Uani 1 1 d . . .
H23A H 0.0924 0.4286 0.8073 0.161 Uiso 1 1 calc R . .
H23B H 0.0197 0.4802 0.6697 0.161 Uiso 1 1 calc R . .
H23C H 0.1775 0.5041 0.8015 0.161 Uiso 1 1 calc R . .
C24 C 0.1081(12) 0.3550(6) 0.5880(15) 0.100(5) Uani 1 1 d . . .
H24A H 0.1686 0.3261 0.5517 0.151 Uiso 1 1 calc R . .
H24B H 0.0174 0.3761 0.5090 0.151 Uiso 1 1 calc R . .
H24C H 0.0746 0.3223 0.6433 0.151 Uiso 1 1 calc R . .
C25 C 0.7979(9) 0.3936(4) 0.9168(8) 0.0407(18) Uani 1 1 d . . .
H25 H 0.7854 0.4334 0.8466 0.049 Uiso 1 1 calc R . .
C26 C 0.8609(10) 0.3241(5) 0.8781(12) 0.063(3) Uani 1 1 d . . .
H26A H 0.8604 0.2824 0.9377 0.094 Uiso 1 1 calc R . .
H26B H 0.9669 0.3334 0.8929 0.094 Uiso 1 1 calc R . .
H26C H 0.7961 0.3117 0.7789 0.094 Uiso 1 1 calc R . .
C27 C 0.9122(12) 0.4212(6) 1.0633(11) 0.069(3) Uani 1 1 d . . .
H27A H 0.8809 0.4707 1.0798 0.103 Uiso 1 1 calc R . .
H27B H 1.0159 0.4240 1.0686 0.103 Uiso 1 1 calc R . .
H27C H 0.9131 0.3865 1.1351 0.103 Uiso 1 1 calc R . .
C1A C 0.4534(14) 0.5332(5) 0.2438(8) 0.061(3) Uani 1 1 d G . .
H1A H 0.3514 0.5232 0.1636 0.073 Uiso 1 1 d G . .
C2A C 0.4219(12) 0.6048(5) 0.2600(8) 0.055(2) Uani 1 1 d G . .
H2A H 0.3118 0.6183 0.2041 0.066 Uiso 1 1 d G . .
C3A C 0.5284(15) 0.6722(6) 0.2908(11) 0.078(3) Uani 1 1 d . . .
H3A H 0.5327 0.6877 0.2029 0.094 Uiso 1 1 calc R . .
H3B H 0.4852 0.7142 0.3226 0.094 Uiso 1 1 calc R . .
C4A C 0.6894(13) 0.6558(5) 0.4021(10) 0.066(3) Uani 1 1 d . . .
H4A H 0.7393 0.7031 0.4479 0.080 Uiso 1 1 calc R . .
H4B H 0.7501 0.6346 0.3561 0.080 Uiso 1 1 calc R . .
C5A C 0.6945(10) 0.6020(5) 0.5143(9) 0.048(2) Uani 1 1 d G . .
H5A H 0.7247 0.6228 0.6095 0.057 Uiso 1 1 d G . .
C6A C 0.7144(11) 0.5246(4) 0.5125(9) 0.045(2) Uani 1 1 d G . .
H6A H 0.7604 0.4926 0.5975 0.054 Uiso 1 1 d G . .
C7A C 0.7290(13) 0.4836(6) 0.3901(10) 0.061(3) Uani 1 1 d . . .
H7A H 0.8330 0.4927 0.3969 0.074 Uiso 1 1 calc R . .
H7B H 0.7180 0.4293 0.3995 0.074 Uiso 1 1 calc R . .
C8A C 0.6066(15) 0.5094(5) 0.2453(10) 0.075(3) Uani 1 1 d . . .
H8A H 0.5861 0.4684 0.1767 0.090 Uiso 1 1 calc R . .
H8B H 0.6486 0.5520 0.2137 0.090 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C1 2.086(8) . ?
Rh1 C6A 2.100(9) . ?
Rh1 C5A 2.128(9) . ?
Rh1 C1A 2.179(7) . ?
Rh1 C2A 2.187(8) . ?
Rh1 Cl1 2.405(2) . ?
N1 C1 1.341(8) . ?
N1 C3 1.455(9) . ?
N1 C2 1.477(8) . ?
N2 C1 1.364(9) . ?
N2 C16 1.455(9) . ?
N2 C15 1.465(9) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C8 1.396(10) . ?
C3 C4 1.403(10) . ?
C4 C5 1.411(10) . ?
C4 C9 1.510(10) . ?
C5 C6 1.377(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.381(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.397(11) . ?
C7 H7 0.9500 . ?
C8 C12 1.534(10) . ?
C9 C11 1.530(11) . ?
C9 C10 1.534(11) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C14 1.513(10) . ?
C12 C13 1.533(12) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.387(10) . ?
C16 C17 1.412(10) . ?
C17 C18 1.398(13) . ?
C17 C22 1.535(14) . ?
C18 C19 1.340(17) . ?
C18 H18 0.9500 . ?
C19 C20 1.400(15) . ?
C19 H19 0.9500 . ?
C20 C21 1.399(11) . ?
C20 H20 0.9500 . ?
C21 C25 1.516(11) . ?
C22 C23 1.544(15) . ?
C22 C24 1.547(14) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.522(11) . ?
C25 C27 1.531(12) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C1A C2A 1.349(13) . ?
C1A C8A 1.535(15) . ?
C1A H1A 0.9899 . ?
C2A C3A 1.527(15) . ?
C2A H2A 0.9900 . ?
C3A C4A 1.505(15) . ?
C3A H3A 0.9900 . ?
C3A H3B 0.9900 . ?
C4A C5A 1.513(12) . ?
C4A H4A 0.9900 . ?
C4A H4B 0.9900 . ?
C5A C6A 1.403(14) . ?
C5A H5A 0.9900 . ?
C6A C7A 1.552(12) . ?
C6A H6A 0.9901 . ?
C7A C8A 1.532(14) . ?
C7A H7A 0.9900 . ?
C7A H7B 0.9900 . ?
C8A H8A 0.9900 . ?
C8A H8B 0.9900 . ?

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
C1 Rh1 C6A 91.0(3) . . ?
C1 Rh1 C5A 97.8(3) . . ?
C6A Rh1 C5A 38.7(4) . . ?
C1 Rh1 C1A 160.1(3) . . ?
C6A Rh1 C1A 83.3(4) . . ?
C5A Rh1 C1A 89.6(4) . . ?
C1 Rh1 C2A 163.5(3) . . ?
C6A Rh1 C2A 98.0(4) . . ?
C5A Rh1 C2A 81.1(4) . . ?
C1A Rh1 C2A 36.0(4) . . ?
C1 Rh1 Cl1 88.7(2) . . ?
C6A Rh1 Cl1 154.3(2) . . ?
C5A Rh1 Cl1 165.9(3) . . ?
C1A Rh1 Cl1 88.4(3) . . ?
C2A Rh1 Cl1 89.1(3) . . ?
C1 N1 C3 118.7(6) . . ?
C1 N1 C2 128.7(6) . . ?
C3 N1 C2 112.3(6) . . ?
C1 N2 C16 131.4(6) . . ?
C1 N2 C15 119.0(6) . . ?
C16 N2 C15 109.5(6) . . ?
N1 C1 N2 119.5(6) . . ?
N1 C1 Rh1 124.1(5) . . ?
N2 C1 Rh1 115.7(5) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C8 C3 C4 122.5(7) . . ?
C8 C3 N1 119.8(6) . . ?
C4 C3 N1 117.6(6) . . ?
C3 C4 C5 117.2(7) . . ?
C3 C4 C9 123.8(6) . . ?
C5 C4 C9 119.0(7) . . ?
C6 C5 C4 121.1(7) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 120.0(7) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C8 121.5(7) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C3 C8 C7 117.6(7) . . ?
C3 C8 C12 122.6(6) . . ?
C7 C8 C12 119.5(6) . . ?
C4 C9 C11 114.1(7) . . ?
C4 C9 C10 110.7(6) . . ?
C11 C9 C10 109.4(6) . . ?
C4 C9 H9 107.5 . . ?
C11 C9 H9 107.5 . . ?
C10 C9 H9 107.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C12 C13 110.0(7) . . ?
C14 C12 C8 112.5(6) . . ?
C13 C12 C8 111.9(7) . . ?
C14 C12 H12 107.4 . . ?
C13 C12 H12 107.4 . . ?
C8 C12 H12 107.4 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 121.8(7) . . ?
C21 C16 N2 118.7(6) . . ?
C17 C16 N2 119.0(7) . . ?
C18 C17 C16 116.1(8) . . ?
C18 C17 C22 122.9(8) . . ?
C16 C17 C22 121.0(8) . . ?
C19 C18 C17 124.3(9) . . ?
C19 C18 H18 117.8 . . ?
C17 C18 H18 117.8 . . ?
C18 C19 C20 118.4(10) . . ?
C18 C19 H19 120.8 . . ?
C20 C19 H19 120.8 . . ?
C21 C20 C19 121.0(9) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C16 C21 C20 118.4(7) . . ?
C16 C21 C25 123.3(6) . . ?
C20 C21 C25 118.3(7) . . ?
C17 C22 C23 110.9(10) . . ?
C17 C22 C24 110.5(8) . . ?
C23 C22 C24 109.5(9) . . ?
C17 C22 H22 108.6 . . ?
C23 C22 H22 108.6 . . ?
C24 C22 H22 108.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C26 110.2(6) . . ?
C21 C25 C27 111.4(8) . . ?
C26 C25 C27 110.0(7) . . ?
C21 C25 H25 108.4 . . ?
C26 C25 H25 108.4 . . ?
C27 C25 H25 108.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C2A C1A C8A 122.3(10) . . ?
C2A C1A Rh1 72.3(5) . . ?
C8A C1A Rh1 110.5(6) . . ?
C2A C1A H1A 94.9 . . ?
C8A C1A H1A 123.2 . . ?
Rh1 C1A H1A 121.7 . . ?
C1A C2A C3A 127.8(11) . . ?
C1A C2A Rh1 71.7(5) . . ?
C3A C2A Rh1 108.3(6) . . ?
C1A C2A H2A 113.6 . . ?
C3A C2A H2A 112.2 . . ?
Rh1 C2A H2A 116.3 . . ?
C4A C3A C2A 112.0(8) . . ?
C4A C3A H3A 109.2 . . ?
C2A C3A H3A 109.2 . . ?
C4A C3A H3B 109.2 . . ?
C2A C3A H3B 109.2 . . ?
H3A C3A H3B 107.9 . . ?
C3A C4A C5A 113.6(8) . . ?
C3A C4A H4A 108.9 . . ?
C5A C4A H4A 108.8 . . ?
C3A C4A H4B 108.9 . . ?
C5A C4A H4B 108.9 . . ?
H4A C4A H4B 107.7 . . ?
C6A C5A C4A 125.2(8) . . ?
C6A C5A Rh1 69.5(6) . . ?
C4A C5A Rh1 113.2(7) . . ?
C6A C5A H5A 114.0 . . ?
C4A C5A H5A 116.9 . . ?
Rh1 C5A H5A 105.7 . . ?
C5A C6A C7A 123.0(8) . . ?
C5A C6A Rh1 71.7(6) . . ?
C7A C6A Rh1 110.2(6) . . ?
C5A C6A H6A 124.8 . . ?
C7A C6A H6A 108.2 . . ?
Rh1 C6A H6A 110.3 . . ?
C8A C7A C6A 112.0(8) . . ?
C8A C7A H7A 109.2 . . ?
C6A C7A H7A 109.2 . . ?
C8A C7A H7B 109.2 . . ?
C6A C7A H7B 109.2 . . ?
H7A C7A H7B 107.9 . . ?
C7A C8A C1A 113.9(7) . . ?
C7A C8A H8A 108.8 . . ?
C1A C8A H8A 108.8 . . ?
C7A C8A H8B 108.8 . . ?
C1A C8A H8B 108.8 . . ?
H8A C8A H8B 107.7 . . ?

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
C3 N1 C1 N2 168.8(6) . . . . ?
C2 N1 C1 N2 -4.9(11) . . . . ?
C3 N1 C1 Rh1 -21.7(9) . . . . ?
C2 N1 C1 Rh1 164.7(5) . . . . ?
C16 N2 C1 N1 0.4(11) . . . . ?
C15 N2 C1 N1 175.6(6) . . . . ?
C16 N2 C1 Rh1 -170.0(6) . . . . ?
C15 N2 C1 Rh1 5.2(8) . . . . ?
C6A Rh1 C1 N1 106.1(6) . . . . ?
C5A Rh1 C1 N1 67.8(6) . . . . ?
C1A Rh1 C1 N1 178.8(10) . . . . ?
C2A Rh1 C1 N1 -17.3(15) . . . . ?
Cl1 Rh1 C1 N1 -99.6(6) . . . . ?
C6A Rh1 C1 N2 -84.0(6) . . . . ?
C5A Rh1 C1 N2 -122.3(6) . . . . ?
C1A Rh1 C1 N2 -11.3(13) . . . . ?
C2A Rh1 C1 N2 152.6(11) . . . . ?
Cl1 Rh1 C1 N2 70.3(5) . . . . ?
C1 N1 C3 C8 86.0(8) . . . . ?
C2 N1 C3 C8 -99.3(7) . . . . ?
C1 N1 C3 C4 -97.8(7) . . . . ?
C2 N1 C3 C4 76.9(7) . . . . ?
C8 C3 C4 C5 -2.8(10) . . . . ?
N1 C3 C4 C5 -178.8(6) . . . . ?
C8 C3 C4 C9 174.3(7) . . . . ?
N1 C3 C4 C9 -1.8(10) . . . . ?
C3 C4 C5 C6 0.4(11) . . . . ?
C9 C4 C5 C6 -176.8(7) . . . . ?
C4 C5 C6 C7 2.1(12) . . . . ?
C5 C6 C7 C8 -2.3(12) . . . . ?
C4 C3 C8 C7 2.6(11) . . . . ?
N1 C3 C8 C7 178.6(6) . . . . ?
C4 C3 C8 C12 -171.2(6) . . . . ?
N1 C3 C8 C12 4.8(10) . . . . ?
C6 C7 C8 C3 0.0(11) . . . . ?
C6 C7 C8 C12 173.9(7) . . . . ?
C3 C4 C9 C11 129.3(7) . . . . ?
C5 C4 C9 C11 -53.7(9) . . . . ?
C3 C4 C9 C10 -106.8(8) . . . . ?
C5 C4 C9 C10 70.2(9) . . . . ?
C3 C8 C12 C14 -140.6(7) . . . . ?
C7 C8 C12 C14 45.7(9) . . . . ?
C3 C8 C12 C13 94.9(9) . . . . ?
C7 C8 C12 C13 -78.7(9) . . . . ?
C1 N2 C16 C21 -96.2(9) . . . . ?
C15 N2 C16 C21 88.2(8) . . . . ?
C1 N2 C16 C17 92.6(10) . . . . ?
C15 N2 C16 C17 -83.0(8) . . . . ?
C21 C16 C17 C18 0.9(11) . . . . ?
N2 C16 C17 C18 171.8(7) . . . . ?
C21 C16 C17 C22 179.9(8) . . . . ?
N2 C16 C17 C22 -9.2(11) . . . . ?
C16 C17 C18 C19 -1.7(13) . . . . ?
C22 C17 C18 C19 179.3(10) . . . . ?
C17 C18 C19 C20 1.9(15) . . . . ?
C18 C19 C20 C21 -1.4(14) . . . . ?
C17 C16 C21 C20 -0.5(11) . . . . ?
N2 C16 C21 C20 -171.4(6) . . . . ?
C17 C16 C21 C25 178.2(7) . . . . ?
N2 C16 C21 C25 7.3(10) . . . . ?
C19 C20 C21 C16 0.7(12) . . . . ?
C19 C20 C21 C25 -178.1(8) . . . . ?
C18 C17 C22 C23 55.3(11) . . . . ?
C16 C17 C22 C23 -123.6(9) . . . . ?
C18 C17 C22 C24 -66.3(13) . . . . ?
C16 C17 C22 C24 114.8(10) . . . . ?
C16 C21 C25 C26 -107.9(8) . . . . ?
C20 C21 C25 C26 70.8(9) . . . . ?
C16 C21 C25 C27 129.7(8) . . . . ?
C20 C21 C25 C27 -51.6(9) . . . . ?
C1 Rh1 C1A C2A 172.3(8) . . . . ?
C6A Rh1 C1A C2A -113.7(7) . . . . ?
C5A Rh1 C1A C2A -75.3(7) . . . . ?
Cl1 Rh1 C1A C2A 90.7(7) . . . . ?
C1 Rh1 C1A C8A -69.0(13) . . . . ?
C6A Rh1 C1A C8A 5.0(6) . . . . ?
C5A Rh1 C1A C8A 43.4(7) . . . . ?
C2A Rh1 C1A C8A 118.7(10) . . . . ?
Cl1 Rh1 C1A C8A -150.6(6) . . . . ?
C8A C1A C2A C3A -4.1(13) . . . . ?
Rh1 C1A C2A C3A 99.3(9) . . . . ?
C8A C1A C2A Rh1 -103.4(7) . . . . ?
C1 Rh1 C2A C1A -170.8(10) . . . . ?
C6A Rh1 C2A C1A 66.7(7) . . . . ?
C5A Rh1 C2A C1A 101.7(7) . . . . ?
Cl1 Rh1 C2A C1A -88.5(7) . . . . ?
C1 Rh1 C2A C3A 64.5(15) . . . . ?
C6A Rh1 C2A C3A -58.0(8) . . . . ?
C5A Rh1 C2A C3A -23.0(7) . . . . ?
C1A Rh1 C2A C3A -124.7(11) . . . . ?
Cl1 Rh1 C2A C3A 146.8(7) . . . . ?
C1A C2A C3A C4A -43.5(13) . . . . ?
Rh1 C2A C3A C4A 37.1(11) . . . . ?
C2A C3A C4A C5A -34.0(12) . . . . ?
C3A C4A C5A C6A 94.1(12) . . . . ?
C3A C4A C5A Rh1 13.5(10) . . . . ?
C1 Rh1 C5A C6A 81.7(6) . . . . ?
C1A Rh1 C5A C6A -79.8(6) . . . . ?
C2A Rh1 C5A C6A -114.9(6) . . . . ?
Cl1 Rh1 C5A C6A -161.5(7) . . . . ?
C1 Rh1 C5A C4A -157.6(6) . . . . ?
C6A Rh1 C5A C4A 120.6(9) . . . . ?
C1A Rh1 C5A C4A 40.9(7) . . . . ?
C2A Rh1 C5A C4A 5.7(7) . . . . ?
Cl1 Rh1 C5A C4A -40.9(14) . . . . ?
C4A C5A C6A C7A -2.0(16) . . . . ?
Rh1 C5A C6A C7A 102.6(9) . . . . ?
C4A C5A C6A Rh1 -104.6(10) . . . . ?
C1 Rh1 C6A C5A -101.3(6) . . . . ?
C1A Rh1 C6A C5A 97.8(6) . . . . ?
C2A Rh1 C6A C5A 64.8(6) . . . . ?
Cl1 Rh1 C6A C5A 169.7(4) . . . . ?
C1 Rh1 C6A C7A 139.4(6) . . . . ?
C5A Rh1 C6A C7A -119.3(9) . . . . ?
C1A Rh1 C6A C7A -21.5(6) . . . . ?
C2A Rh1 C6A C7A -54.5(6) . . . . ?
Cl1 Rh1 C6A C7A 50.4(9) . . . . ?
C5A C6A C7A C8A -46.0(14) . . . . ?
Rh1 C6A C7A C8A 34.8(10) . . . . ?
C6A C7A C8A C1A -31.5(12) . . . . ?
C2A C1A C8A C7A 94.6(10) . . . . ?
Rh1 C1A C8A C7A 13.0(10) . . . . ?

_diffrn_measured_fraction_theta_max    0.997
_diffrn_reflns_theta_full              27.49
_diffrn_measured_fraction_theta_full   0.997
_refine_diff_density_max    2.518
_refine_diff_density_min   -0.783
_refine_diff_density_rms    0.143

#===END


data_elr1

_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety
'C33 H37 N4 O4 1+, Br 1-, 1.5 C4 H8 O'
_chemical_formula_sum
'C39 H47 Br N4 O5.50'
_chemical_formula_weight          739.72

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'
'Br'  'Br'  -0.2901   2.4595
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting            Monoclinic
_symmetry_space_group_name_H-M    C2/c

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

_cell_length_a                    32.8293(5)
_cell_length_b                    8.9223(1)
_cell_length_c                    25.9432(6)
_cell_angle_alpha                 90.00
_cell_angle_beta                  95.8360(10)
_cell_angle_gamma                 90.00
_cell_volume                      7559.7(2)
_cell_formula_units_Z             8
_cell_measurement_temperature     153(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?

_exptl_crystal_description        prisms
_exptl_crystal_colour             colorless
_exptl_crystal_size_max           0.31
_exptl_crystal_size_mid           0.20
_exptl_crystal_size_min           0.17
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.300
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              3104
_exptl_absorpt_coefficient_mu     1.136
_exptl_absorpt_correction_type    Analytical
_exptl_absorpt_correction_T_min   0.783
_exptl_absorpt_correction_T_max   0.838
_exptl_absorpt_process_details

'de Meulenaar, J., Tompa, H. (1965) Acta Cryst. A19, 1014-1018'
_exptl_special_details
;
?
;

_diffrn_ambient_temperature       153(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   'Nonius Kappa CCD'
_diffrn_measurement_method        ω-scans
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             21397
_diffrn_reflns_av_R_equivalents   0.0581
_diffrn_reflns_av_sigmaI/netI     0.0641
_diffrn_reflns_limit_h_min        -42
_diffrn_reflns_limit_h_max        42
_diffrn_reflns_limit_k_min        -11
_diffrn_reflns_limit_k_max        10
_diffrn_reflns_limit_l_min        -22
_diffrn_reflns_limit_l_max        33
_diffrn_reflns_theta_min          2.47
_diffrn_reflns_theta_max          27.45
_reflns_number_total              8419
_reflns_number_gt                 6078
_reflns_threshold_expression      >2sigma(I)



_publ_section_references
;
Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C.,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. Sir97.
(1999) J. Appl. Cryst. 32, 115-119.

Otwinowski, Z. and Minor, W.  (1997).  Methods in Enzymology,
276, Macromolecular Crystallography, part A, 307-326, C. W. Carter,
Jr. and R. M. Sweets, Eds., Academic Press.

Sheldrick, G. M.  (1998).  SHELXTL/PC.  Release 5.10.  Siemens
Analytical X-ray Instruments, Inc., Madison, WI, USA.


;
_computing_data_collection        'Collect software, Nonius B.V. 1998'
_computing_cell_refinement        'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C.,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_computing_structure_refinement   'XL SHELXTL/PC, Siemens Analytical'
_computing_molecular_graphics     'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material   ?




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

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0414P)²+5.9840P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          8419
_refine_ls_number_parameters      471
_refine_ls_number_restraints      60
_refine_ls_R_factor_all           0.0783
_refine_ls_R_factor_gt            0.0466
_refine_ls_wR_factor_ref          0.1134
_refine_ls_wR_factor_gt           0.1021
_refine_ls_goodness_of_fit_ref    1.093
_refine_ls_restrained_S_all       1.111
_refine_ls_shift/su_max           0.021
_refine_ls_shift/su_mean          0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.497468(8) 0.67430(3) 0.938821(10) 0.03304(9) Uani 1 1 d . . .
O1 O 0.27454(9) 0.4998(3) 1.14418(12) 0.0814(9) Uani 1 1 d . . .
O2 O 0.31880(10) 0.3375(3) 1.17653(11) 0.0821(9) Uani 1 1 d . . .
O3 O 0.62034(10) 0.3935(4) 0.80890(12) 0.1113(13) Uani 1 1 d . . .
O4 O 0.63899(9) 0.1611(5) 0.80729(12) 0.1028(12) Uani 1 1 d . . .
N1 N 0.40238(6) 0.3759(2) 0.93777(8) 0.0240(4) Uani 1 1 d . . .
N2 N 0.44535(6) 0.1674(2) 0.92270(8) 0.0241(4) Uani 1 1 d . . .
N3 N 0.30603(10) 0.4262(3) 1.14305(12) 0.0594(8) Uani 1 1 d . . .
N4 N 0.61655(10) 0.2603(5) 0.81974(11) 0.0760(11) Uani 1 1 d . . .
C1 C 0.43612(7) 0.2948(2) 0.94478(9) 0.0233(5) Uani 1 1 d . . .
H1 H 0.4569 0.3337 0.9694 0.028 Uiso 1 1 calc R . .
C2 C 0.40037(8) 0.5120(3) 0.97083(10) 0.0295(6) Uani 1 1 d . . .
H2A H 0.3883 0.5956 0.9493 0.035 Uiso 1 1 calc R . .
H2B H 0.4285 0.5415 0.9845 0.035 Uiso 1 1 calc R . .
C3 C 0.37521(7) 0.4869(3) 1.01560(10) 0.0280(5) Uani 1 1 d . . .
C4 C 0.38836(8) 0.3876(3) 1.05507(10) 0.0355(6) Uani 1 1 d . . .
H4 H 0.4132 0.3340 1.0534 0.043 Uiso 1 1 calc R . .
C5 C 0.36589(9) 0.3659(3) 1.09661(11) 0.0417(7) Uani 1 1 d . . .
H5 H 0.3748 0.2972 1.1234 0.050 Uiso 1 1 calc R . .
C6 C 0.33001(9) 0.4469(3) 1.09819(12) 0.0426(7) Uani 1 1 d . . .
C7 C 0.31614(9) 0.5461(3) 1.05999(13) 0.0458(8) Uani 1 1 d . . .
H7 H 0.2915 0.6006 1.0620 0.055 Uiso 1 1 calc R . .
C8 C 0.33886(8) 0.5646(3) 1.01864(11) 0.0368(6) Uani 1 1 d . . .
H8 H 0.3295 0.6320 0.9916 0.044 Uiso 1 1 calc R . .
C9 C 0.36982(7) 0.3582(2) 0.89547(10) 0.0244(5) Uani 1 1 d . . .
C10 C 0.33505(7) 0.2731(3) 0.90203(10) 0.0281(5) Uani 1 1 d . . .
C11 C 0.30648(7) 0.2552(3) 0.85892(11) 0.0332(6) Uani 1 1 d . . .
H11 H 0.2831 0.1943 0.8621 0.040 Uiso 1 1 calc R . .
C12 C 0.31077(8) 0.3226(3) 0.81180(11) 0.0358(6) Uani 1 1 d . . .
C13 C 0.34459(7) 0.4142(3) 0.80811(10) 0.0327(6) Uani 1 1 d . . .
H13 H 0.3473 0.4651 0.7765 0.039 Uiso 1 1 calc R . .
C14 C 0.37458(7) 0.4335(3) 0.84946(10) 0.0280(5) Uani 1 1 d . . .
C15 C 0.32644(8) 0.2039(3) 0.95276(11) 0.0345(6) Uani 1 1 d . . .
H15A H 0.3522 0.1907 0.9749 0.052 Uiso 1 1 calc R . .
H15B H 0.3132 0.1063 0.9463 0.052 Uiso 1 1 calc R . .
H15C H 0.3083 0.2699 0.9701 0.052 Uiso 1 1 calc R . .
C16 C 0.27955(9) 0.2972(4) 0.76566(13) 0.0560(9) Uani 1 1 d . . .
H16A H 0.2552 0.2493 0.7772 0.084 Uiso 1 1 calc R . .
H16B H 0.2913 0.2321 0.7406 0.084 Uiso 1 1 calc R . .
H16C H 0.2719 0.3936 0.7493 0.084 Uiso 1 1 calc R . .
C17 C 0.41034(8) 0.5357(3) 0.84333(11) 0.0355(6) Uani 1 1 d . . .
H17A H 0.4059 0.6323 0.8598 0.053 Uiso 1 1 calc R . .
H17B H 0.4129 0.5513 0.8064 0.053 Uiso 1 1 calc R . .
H17C H 0.4355 0.4899 0.8598 0.053 Uiso 1 1 calc R . .
C18 C 0.48608(7) 0.0998(3) 0.93970(10) 0.0280(6) Uani 1 1 d . . .
H18A H 0.4833 -0.0107 0.9396 0.034 Uiso 1 1 calc R . .
H18B H 0.4946 0.1315 0.9758 0.034 Uiso 1 1 calc R . .
C19 C 0.51912(7) 0.1425(3) 0.90616(10) 0.0283(6) Uani 1 1 d . . .
C20 C 0.54093(9) 0.0322(3) 0.88335(12) 0.0438(7) Uani 1 1 d . . .
H20 H 0.5340 -0.0703 0.8873 0.053 Uiso 1 1 calc R . .
C21 C 0.57284(9) 0.0710(4) 0.85474(13) 0.0534(8) Uani 1 1 d . . .
H21 H 0.5881 -0.0042 0.8393 0.064 Uiso 1 1 calc R . .
C22 C 0.58192(9) 0.2187(4) 0.84925(12) 0.0483(8) Uani 1 1 d . . .
C23 C 0.56064(10) 0.3302(4) 0.87054(13) 0.0561(9) Uani 1 1 d . . .
H23 H 0.5671 0.4325 0.8653 0.067 Uiso 1 1 calc R . .
C24 C 0.52944(9) 0.2913(3) 0.89991(13) 0.0444(7) Uani 1 1 d . . .
H24 H 0.5149 0.3675 0.9160 0.053 Uiso 1 1 calc R . .
C25 C 0.41627(7) 0.0735(2) 0.89148(10) 0.0253(5) Uani 1 1 d . . .
C26 C 0.41230(7) 0.0843(3) 0.83771(10) 0.0307(6) Uani 1 1 d . . .
C27 C 0.38166(8) -0.0015(3) 0.81056(12) 0.0404(7) Uani 1 1 d . . .
H27 H 0.3781 0.0044 0.7738 0.048 Uiso 1 1 calc R . .
C28 C 0.35619(8) -0.0953(3) 0.83560(12) 0.0399(7) Uani 1 1 d . . .
C29 C 0.36347(8) -0.1109(3) 0.88887(12) 0.0381(7) Uani 1 1 d . . .
H29 H 0.3472 -0.1791 0.9060 0.046 Uiso 1 1 calc R . .
C30 C 0.39384(7) -0.0299(3) 0.91809(10) 0.0295(6) Uani 1 1 d . . .
C31 C 0.43910(9) 0.1816(3) 0.80786(11) 0.0415(7) Uani 1 1 d . . .
H31A H 0.4556 0.2477 0.8319 0.062 Uiso 1 1 calc R . .
H31B H 0.4219 0.2423 0.7828 0.062 Uiso 1 1 calc R . .
H31C H 0.4573 0.1182 0.7895 0.062 Uiso 1 1 calc R . .
C32 C 0.32108(10) -0.1756(4) 0.80515(15) 0.0618(10) Uani 1 1 d . . .
H32A H 0.3189 -0.2775 0.8186 0.093 Uiso 1 1 calc R . .
H32B H 0.3260 -0.1801 0.7686 0.093 Uiso 1 1 calc R . .
H32C H 0.2955 -0.1212 0.8085 0.093 Uiso 1 1 calc R . .
C33 C 0.40263(8) -0.0581(3) 0.97520(11) 0.0370(6) Uani 1 1 d . . .
H33A H 0.3779 -0.0962 0.9889 0.056 Uiso 1 1 calc R . .
H33B H 0.4111 0.0356 0.9928 0.056 Uiso 1 1 calc R . .
H33C H 0.4246 -0.1323 0.9812 0.056 Uiso 1 1 calc R . .
O1A O 0.25305(7) 0.6541(3) 0.94166(11) 0.0686(7) Uani 1 1 d U . .
C2A C 0.22568(11) 0.5632(4) 0.96661(14) 0.0614(9) Uani 1 1 d U . .
H2AA H 0.2138 0.6204 0.9941 0.074 Uiso 1 1 calc R . .
H2AB H 0.2401 0.4744 0.9824 0.074 Uiso 1 1 calc R . .
C3A C 0.19294(12) 0.5164(5) 0.92561(17) 0.0789(12) Uani 1 1 d U . .
H3AA H 0.1721 0.5959 0.9184 0.095 Uiso 1 1 calc R . .
H3AB H 0.1794 0.4228 0.9352 0.095 Uiso 1 1 calc R . .
C4A C 0.21738(13) 0.4927(6) 0.88042(19) 0.0922(14) Uani 1 1 d U . .
H4AA H 0.2290 0.3903 0.8808 0.111 Uiso 1 1 calc R . .
H4AB H 0.2003 0.5089 0.8472 0.111 Uiso 1 1 calc R . .
C5A C 0.25050(15) 0.6079(4) 0.88838(19) 0.0890(14) Uani 1 1 d U . .
H5AA H 0.2769 0.5649 0.8804 0.107 Uiso 1 1 calc R . .
H5AB H 0.2440 0.6948 0.8653 0.107 Uiso 1 1 calc R . .
O1B O 0.5131(5) 0.8096(13) 0.7318(7) 0.206(5) Uani 0.50 1 d PU . .
C2B C 0.5414(5) 0.7818(18) 0.7659(7) 0.140(5) Uani 0.50 1 d PU . .
H2BA H 0.5442 0.8570 0.7925 0.168 Uiso 0.50 1 d PR . .
H2BB H 0.5665 0.7761 0.7501 0.168 Uiso 0.50 1 d PR . .
C3B C 0.5416(5) 0.672(2) 0.7893(8) 0.163(7) Uani 0.50 1 d PU . .
H3BA H 0.5331 0.6850 0.8234 0.196 Uiso 0.50 1 d PR . .
H3BB H 0.5652 0.6082 0.7918 0.196 Uiso 0.50 1 d PR . .
C4B C 0.5000 0.5644(12) 0.7500 0.165(4) Uani 1 2 d SU . .
H4BA H 0.4827 0.5078 0.7722 0.198 Uiso 0.50 1 d PR . .
H4BB H 0.5116 0.5001 0.7279 0.198 Uiso 0.50 1 d PR . .
C5B C 0.4851(7) 0.676(2) 0.7226(9) 0.181(8) Uani 0.50 1 d PU . .
H5BA H 0.4752 0.6552 0.6872 0.217 Uiso 0.50 1 d PR . .
H5BB H 0.4627 0.7082 0.7409 0.217 Uiso 0.50 1 d PR . .


_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 N3 1.228(4) . ?
O2 N3 1.218(4) . ?
O3 N4 1.230(5) . ?
O4 N4 1.216(5) . ?
N1 C1 1.321(3) . ?
N1 C9 1.461(3) . ?
N1 C2 1.492(3) . ?
N2 C1 1.321(3) . ?
N2 C25 1.454(3) . ?
N2 C18 1.492(3) . ?
N3 C6 1.481(4) . ?
N4 C22 1.481(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.509(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.389(4) . ?
C3 C8 1.390(3) . ?
C4 C5 1.380(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.372(4) . ?
C7 C8 1.377(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.393(3) . ?
C9 C10 1.396(3) . ?
C10 C11 1.394(4) . ?
C10 C15 1.506(4) . ?
C11 C12 1.382(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(4) . ?
C12 C16 1.512(4) . ?
C13 C14 1.391(3) . ?
C13 H13 0.9500 . ?
C14 C17 1.508(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.507(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C24 1.384(4) . ?
C19 C20 1.385(4) . ?
C20 C21 1.388(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.362(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.364(5) . ?
C23 C24 1.381(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.391(3) . ?
C25 C30 1.405(3) . ?
C26 C27 1.396(4) . ?
C26 C31 1.505(4) . ?
C27 C28 1.390(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(4) . ?
C28 C32 1.510(4) . ?
C29 C30 1.392(4) . ?
C29 H29 0.9500 . ?
C30 C33 1.502(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
O1A C2A 1.415(4) . ?
O1A C5A 1.436(5) . ?
C2A C3A 1.493(5) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.501(6) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4A C5A 1.496(6) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
O1B C2B 1.241(19) . ?
O1B C5B 1.51(2) . ?
C2B C3B 1.15(2) . ?
C2B H2BA 0.9601 . ?
C2B H2BB 0.9600 . ?
C3B C4B 1.88(2) . ?
C3B H3BA 0.9599 . ?
C3B H3BB 0.9599 . ?
C4B C5B 1.288(18) . ?
C4B H4BA 0.9874 . ?
C4B H4BB 0.9199 . ?
C5B H5BA 0.9600 . ?
C5B H5BB 0.9600 . ?

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
C1 N1 C9 125.68(19) . . ?
C1 N1 C2 116.9(2) . . ?
C9 N1 C2 116.66(18) . . ?
C1 N2 C25 124.81(19) . . ?
C1 N2 C18 117.24(19) . . ?
C25 N2 C18 116.70(17) . . ?
O2 N3 O1 124.1(3) . . ?
O2 N3 C6 118.0(3) . . ?
O1 N3 C6 117.9(3) . . ?
O4 N4 O3 124.4(4) . . ?
O4 N4 C22 118.2(4) . . ?
O3 N4 C22 117.4(4) . . ?
N1 C1 N2 129.7(2) . . ?
N1 C1 H1 115.2 . . ?
N2 C1 H1 115.2 . . ?
N1 C2 C3 112.41(19) . . ?
N1 C2 H2A 109.1 . . ?
C3 C2 H2A 109.1 . . ?
N1 C2 H2B 109.1 . . ?
C3 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
C4 C3 C8 118.8(2) . . ?
C4 C3 C2 120.6(2) . . ?
C8 C3 C2 120.6(2) . . ?
C5 C4 C3 121.0(3) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 118.2(3) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
C7 C6 C5 122.4(3) . . ?
C7 C6 N3 119.0(3) . . ?
C5 C6 N3 118.6(3) . . ?
C6 C7 C8 118.3(3) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 H7 120.9 . . ?
C7 C8 C3 121.4(3) . . ?
C7 C8 H8 119.3 . . ?
C3 C8 H8 119.3 . . ?
C14 C9 C10 122.1(2) . . ?
C14 C9 N1 117.0(2) . . ?
C10 C9 N1 120.8(2) . . ?
C11 C10 C9 117.2(2) . . ?
C11 C10 C15 118.9(2) . . ?
C9 C10 C15 123.9(2) . . ?
C12 C11 C10 122.6(2) . . ?
C12 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
C11 C12 C13 118.1(2) . . ?
C11 C12 C16 120.9(3) . . ?
C13 C12 C16 121.0(3) . . ?
C12 C13 C14 121.8(2) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C13 C14 C9 118.0(2) . . ?
C13 C14 C17 119.4(2) . . ?
C9 C14 C17 122.6(2) . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 C19 113.77(19) . . ?
N2 C18 H18A 108.8 . . ?
C19 C18 H18A 108.8 . . ?
N2 C18 H18B 108.8 . . ?
C19 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C24 C19 C20 119.2(3) . . ?
C24 C19 C18 120.6(2) . . ?
C20 C19 C18 120.0(2) . . ?
C19 C20 C21 120.1(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 118.9(3) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
C21 C22 C23 122.5(3) . . ?
C21 C22 N4 118.9(3) . . ?
C23 C22 N4 118.6(3) . . ?
C22 C23 C24 118.6(3) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
C23 C24 C19 120.7(3) . . ?
C23 C24 H24 119.7 . . ?
C19 C24 H24 119.7 . . ?
C26 C25 C30 122.6(2) . . ?
C26 C25 N2 120.5(2) . . ?
C30 C25 N2 116.9(2) . . ?
C25 C26 C27 117.2(2) . . ?
C25 C26 C31 123.8(2) . . ?
C27 C26 C31 119.0(2) . . ?
C28 C27 C26 122.1(3) . . ?
C28 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C29 C28 C27 118.4(2) . . ?
C29 C28 C32 121.3(3) . . ?
C27 C28 C32 120.3(3) . . ?
C28 C29 C30 122.2(3) . . ?
C28 C29 H29 118.9 . . ?
C30 C29 H29 118.9 . . ?
C29 C30 C25 117.1(2) . . ?
C29 C30 C33 120.4(2) . . ?
C25 C30 C33 122.5(2) . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C2A O1A C5A 107.3(3) . . ?
O1A C2A C3A 106.2(3) . . ?
O1A C2A H2AA 110.5 . . ?
C3A C2A H2AA 110.5 . . ?
O1A C2A H2AB 110.5 . . ?
C3A C2A H2AB 110.5 . . ?
H2AA C2A H2AB 108.7 . . ?
C2A C3A C4A 101.1(3) . . ?
C2A C3A H3AA 111.6 . . ?
C4A C3A H3AA 111.6 . . ?
C2A C3A H3AB 111.6 . . ?
C4A C3A H3AB 111.6 . . ?
H3AA C3A H3AB 109.4 . . ?
C5A C4A C3A 103.5(3) . . ?
C5A C4A H4AA 111.1 . . ?
C3A C4A H4AA 111.1 . . ?
C5A C4A H4AB 111.1 . . ?
C3A C4A H4AB 111.1 . . ?
H4AA C4A H4AB 109.0 . . ?
O1A C5A C4A 107.5(3) . . ?
O1A C5A H5AA 110.2 . . ?
C4A C5A H5AA 110.2 . . ?
O1A C5A H5AB 110.2 . . ?
C4A C5A H5AB 110.2 . . ?
H5AA C5A H5AB 108.5 . . ?
C2B O1B C5B 110.7(15) . . ?
C3B C2B O1B 120.7(17) . . ?
C3B C2B H2BA 102.6 . . ?
O1B C2B H2BA 112.5 . . ?
C3B C2B H2BB 102.7 . . ?
O1B C2B H2BB 108.8 . . ?
H2BA C2B H2BB 108.6 . . ?
C2B C3B C4B 100.5(15) . . ?
C2B C3B H3BA 113.5 . . ?
C4B C3B H3BA 107.3 . . ?
C2B C3B H3BB 120.2 . . ?
C4B C3B H3BB 105.6 . . ?
H3BA C3B H3BB 108.5 . . ?
C5B C4B C3B 96.9(12) . . ?
C5B C4B H4BA 120.4 . . ?
C3B C4B H4BA 112.0 . . ?
C5B C4B H4BB 107.1 . . ?
C3B C4B H4BB 109.4 . . ?
H4BA C4B H4BB 110.1 . . ?
C4B C5B O1B 109.3(16) . . ?
C4B C5B H5BA 117.0 . . ?
O1B C5B H5BA 116.2 . . ?
C4B C5B H5BB 103.2 . . ?
O1B C5B H5BB 99.5 . . ?
H5BA C5B H5BB 109.3 . . ?

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
C9 N1 C1 N2 -13.2(4) . . . . ?
C2 N1 C1 N2 177.0(2) . . . . ?
C25 N2 C1 N1 -11.8(4) . . . . ?
C18 N2 C1 N1 -178.6(2) . . . . ?
C1 N1 C2 C3 -101.0(2) . . . . ?
C9 N1 C2 C3 88.3(3) . . . . ?
N1 C2 C3 C4 66.5(3) . . . . ?
N1 C2 C3 C8 -114.8(2) . . . . ?
C8 C3 C4 C5 0.1(4) . . . . ?
C2 C3 C4 C5 178.9(2) . . . . ?
C3 C4 C5 C6 -0.7(4) . . . . ?
C4 C5 C6 C7 0.5(4) . . . . ?
C4 C5 C6 N3 -179.0(2) . . . . ?
O2 N3 C6 C7 179.9(3) . . . . ?
O1 N3 C6 C7 -0.3(4) . . . . ?
O2 N3 C6 C5 -0.6(4) . . . . ?
O1 N3 C6 C5 179.3(3) . . . . ?
C5 C6 C7 C8 0.2(4) . . . . ?
N3 C6 C7 C8 179.7(2) . . . . ?
C6 C7 C8 C3 -0.8(4) . . . . ?
C4 C3 C8 C7 0.6(4) . . . . ?
C2 C3 C8 C7 -178.1(2) . . . . ?
C1 N1 C9 C14 -86.2(3) . . . . ?
C2 N1 C9 C14 83.6(3) . . . . ?
C1 N1 C9 C10 95.8(3) . . . . ?
C2 N1 C9 C10 -94.3(3) . . . . ?
C14 C9 C10 C11 5.5(3) . . . . ?
N1 C9 C10 C11 -176.7(2) . . . . ?
C14 C9 C10 C15 -173.0(2) . . . . ?
N1 C9 C10 C15 4.9(3) . . . . ?
C9 C10 C11 C12 -2.6(4) . . . . ?
C15 C10 C11 C12 175.9(2) . . . . ?
C10 C11 C12 C13 -1.5(4) . . . . ?
C10 C11 C12 C16 178.5(3) . . . . ?
C11 C12 C13 C14 3.0(4) . . . . ?
C16 C12 C13 C14 -177.0(3) . . . . ?
C12 C13 C14 C9 -0.2(4) . . . . ?
C12 C13 C14 C17 -179.3(2) . . . . ?
C10 C9 C14 C13 -4.1(3) . . . . ?
N1 C9 C14 C13 177.9(2) . . . . ?
C10 C9 C14 C17 174.9(2) . . . . ?
N1 C9 C14 C17 -3.0(3) . . . . ?
C1 N2 C18 C19 -94.1(3) . . . . ?
C25 N2 C18 C19 98.0(2) . . . . ?
N2 C18 C19 C24 59.0(3) . . . . ?
N2 C18 C19 C20 -124.3(3) . . . . ?
C24 C19 C20 C21 0.2(4) . . . . ?
C18 C19 C20 C21 -176.5(3) . . . . ?
C19 C20 C21 C22 -0.6(5) . . . . ?
C20 C21 C22 C23 -0.4(5) . . . . ?
C20 C21 C22 N4 178.6(3) . . . . ?
O4 N4 C22 C21 -9.5(5) . . . . ?
O3 N4 C22 C21 169.6(3) . . . . ?
O4 N4 C22 C23 169.6(3) . . . . ?
O3 N4 C22 C23 -11.3(5) . . . . ?
C21 C22 C23 C24 1.8(5) . . . . ?
N4 C22 C23 C24 -177.3(3) . . . . ?
C22 C23 C24 C19 -2.1(5) . . . . ?
C20 C19 C24 C23 1.1(5) . . . . ?
C18 C19 C24 C23 177.9(3) . . . . ?
C1 N2 C25 C26 96.7(3) . . . . ?
C18 N2 C25 C26 -96.4(3) . . . . ?
C1 N2 C25 C30 -85.2(3) . . . . ?
C18 N2 C25 C30 81.7(3) . . . . ?
C30 C25 C26 C27 6.6(3) . . . . ?
N2 C25 C26 C27 -175.4(2) . . . . ?
C30 C25 C26 C31 -173.0(2) . . . . ?
N2 C25 C26 C31 5.0(3) . . . . ?
C25 C26 C27 C28 -0.5(4) . . . . ?
C31 C26 C27 C28 179.1(2) . . . . ?
C26 C27 C28 C29 -4.4(4) . . . . ?
C26 C27 C28 C32 174.6(3) . . . . ?
C27 C28 C29 C30 3.5(4) . . . . ?
C32 C28 C29 C30 -175.4(3) . . . . ?
C28 C29 C30 C25 2.1(4) . . . . ?
C28 C29 C30 C33 -175.7(2) . . . . ?
C26 C25 C30 C29 -7.4(3) . . . . ?
N2 C25 C30 C29 174.5(2) . . . . ?
C26 C25 C30 C33 170.4(2) . . . . ?
N2 C25 C30 C33 -7.7(3) . . . . ?
C5A O1A C2A C3A -27.1(4) . . . . ?
O1A C2A C3A C4A 37.8(4) . . . . ?
C2A C3A C4A C5A -33.4(4) . . . . ?
C2A O1A C5A C4A 4.9(4) . . . . ?
C3A C4A C5A O1A 18.7(5) . . . . ?
C5B O1B C2B C3B -8(3) . . . . ?
O1B C2B C3B C4B 12(2) . . . . ?
C2B C3B C4B C5B -13.4(19) . . . . ?
C3B C4B C5B O1B 9.3(18) . . . . ?
C2B O1B C5B C4B -5(2) . . . . ?

_diffrn_measured_fraction_theta_max    0.973
_diffrn_reflns_theta_full              27.45
_diffrn_measured_fraction_theta_full   0.973
_refine_diff_density_max    0.420
_refine_diff_density_min   -0.412
_refine_diff_density_rms    0.064

#===END


data_dippme

_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety
'C27 H41 N2 1+, H2 O, I 1-'
_chemical_formula_sum
'C27 H43 I N2 O'
_chemical_formula_weight          538.53

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'
'I'  'I'  -0.4742   1.8119
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'O'  'O'   0.0106   0.0060
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting            Triclinic
_symmetry_space_group_name_H-M    P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                    10.6234(3)
_cell_length_b                    10.8976(4)
_cell_length_c                    13.5789(5)
_cell_angle_alpha                 103.3480(15)
_cell_angle_beta                  103.8380(18)
_cell_angle_gamma                 106.6460(17)
_cell_volume                      1384.63(8)
_cell_formula_units_Z             2
_cell_measurement_temperature     153(2)
_cell_measurement_reflns_used     4293
_cell_measurement_theta_min       1
_cell_measurement_theta_max       27.5

_exptl_crystal_description        prisms
_exptl_crystal_colour             colorless
_exptl_crystal_size_max           0.15
_exptl_crystal_size_mid           0.13
_exptl_crystal_size_min           0.05
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.292
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              560
_exptl_absorpt_coefficient_mu     1.176
_exptl_absorpt_correction_type    none
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?

_exptl_special_details
;
?
;

_diffrn_ambient_temperature       293(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   'Nonius Kappa CCD'
_diffrn_measurement_method        ω-scans
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             9787
_diffrn_reflns_av_R_equivalents   0.0247
_diffrn_reflns_av_sigmaI/netI     0.0565
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        13
_diffrn_reflns_limit_k_min        -14
_diffrn_reflns_limit_k_max        14
_diffrn_reflns_limit_l_min        -17
_diffrn_reflns_limit_l_max        17
_diffrn_reflns_theta_min          2.06
_diffrn_reflns_theta_max          27.47
_reflns_number_total              6299
_reflns_number_gt                 4731
_reflns_threshold_expression      >2sigma(I)

_publ_section_references
;
Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C.,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. Sir97.
(1999) J. Appl. Cryst. 32, 115-119.

Otwinowski, Z. and Minor, W.  (1997).  Methods in Enzymology,
276, Macromolecular Crystallography, part A, 307-326, C. W. Carter,
Jr. and R. M. Sweets, Eds., Academic Press.

Sheldrick, G. M.  (1998).  SHELXTL/PC.  Release 5.10.  Siemens
Analytical X-ray Instruments, Inc., Madison, WI, USA.


;
_computing_data_collection        'Collect software, Nonius B.V. 1998'
_computing_cell_refinement        'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C.,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_computing_structure_refinement   'XL SHELXTL/PC, Siemens Analytical'
_computing_molecular_graphics     'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material   ?



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

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0346P)²+1.4332P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.0043(7)
_refine_ls_extinction_expression
'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          6299
_refine_ls_number_parameters      291
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0674
_refine_ls_R_factor_gt            0.0434
_refine_ls_wR_factor_ref          0.1067
_refine_ls_wR_factor_gt           0.0953
_refine_ls_goodness_of_fit_ref    1.064
_refine_ls_restrained_S_all       1.064
_refine_ls_shift/su_max           0.018
_refine_ls_shift/su_mean          0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.32141(3) 0.12191(2) -0.093088(17) 0.05009(12) Uani 1 1 d . . .
N1 N 0.6083(3) 0.3327(2) 0.24330(18) 0.0263(5) Uani 1 1 d . . .
N2 N 0.3979(3) 0.3626(3) 0.25480(18) 0.0271(6) Uani 1 1 d . . .
C1 C 0.4763(3) 0.3173(3) 0.2055(2) 0.0255(6) Uani 1 1 d . . .
H1 H 0.4320 0.2670 0.1334 0.031 Uiso 1 1 calc R . .
C2 C 0.7014(3) 0.4035(3) 0.3534(2) 0.0273(6) Uani 1 1 d . . .
C3 C 0.7829(3) 0.5395(3) 0.3810(2) 0.0287(7) Uani 1 1 d . . .
C4 C 0.8732(3) 0.6031(3) 0.4867(2) 0.0334(7) Uani 1 1 d . . .
H4 H 0.9300 0.6936 0.5078 0.040 Uiso 1 1 calc R . .
C5 C 0.8797(3) 0.5340(3) 0.5601(2) 0.0345(8) Uani 1 1 d . . .
H5 H 0.9388 0.5787 0.6303 0.041 Uiso 1 1 calc R . .
C6 C 0.7991(3) 0.3994(3) 0.5297(2) 0.0321(7) Uani 1 1 d . . .
H6 H 0.8048 0.3541 0.5799 0.039 Uiso 1 1 calc R . .
C7 C 0.7083(3) 0.3289(3) 0.4247(2) 0.0293(7) Uani 1 1 d . . .
C8 C 0.7746(4) 0.6209(3) 0.3037(3) 0.0352(7) Uani 1 1 d . . .
H8 H 0.6992 0.5625 0.2371 0.042 Uiso 1 1 calc R . .
C9 C 0.9097(4) 0.6634(4) 0.2764(3) 0.0494(9) Uani 1 1 d . . .
H9A H 0.9848 0.7237 0.3400 0.074 Uiso 1 1 calc R . .
H9B H 0.8987 0.7084 0.2237 0.074 Uiso 1 1 calc R . .
H9C H 0.9299 0.5846 0.2485 0.074 Uiso 1 1 calc R . .
C10 C 0.7402(5) 0.7443(4) 0.3471(3) 0.0506(10) Uani 1 1 d . . .
H10A H 0.6569 0.7167 0.3655 0.076 Uiso 1 1 calc R . .
H10B H 0.7262 0.7876 0.2936 0.076 Uiso 1 1 calc R . .
H10C H 0.8156 0.8064 0.4098 0.076 Uiso 1 1 calc R . .
C11 C 0.6208(4) 0.1809(3) 0.3935(3) 0.0378(8) Uani 1 1 d . . .
H11 H 0.5642 0.1509 0.3179 0.045 Uiso 1 1 calc R . .
C12 C 0.5213(4) 0.1569(4) 0.4588(3) 0.0513(10) Uani 1 1 d . . .
H12A H 0.5740 0.1758 0.5322 0.077 Uiso 1 1 calc R . .
H12B H 0.4586 0.0643 0.4301 0.077 Uiso 1 1 calc R . .
H12C H 0.4691 0.2155 0.4548 0.077 Uiso 1 1 calc R . .
C13 C 0.7122(5) 0.0947(4) 0.4051(3) 0.0591(11) Uani 1 1 d . . .
H13A H 0.7730 0.1097 0.3635 0.089 Uiso 1 1 calc R . .
H13B H 0.6540 0.0008 0.3800 0.089 Uiso 1 1 calc R . .
H13C H 0.7665 0.1198 0.4791 0.089 Uiso 1 1 calc R . .
C14 C 0.2530(3) 0.3302(3) 0.1937(2) 0.0276(6) Uani 1 1 d . . .
C15 C 0.2208(3) 0.4240(3) 0.1471(2) 0.0329(7) Uani 1 1 d . . .
C16 C 0.0804(4) 0.3964(4) 0.0969(3) 0.0403(8) Uani 1 1 d . . .
H16 H 0.0547 0.4564 0.0651 0.048 Uiso 1 1 calc R . .
C17 C -0.0205(4) 0.2826(4) 0.0937(3) 0.0410(8) Uani 1 1 d . . .
H17 H -0.1135 0.2668 0.0601 0.049 Uiso 1 1 calc R . .
C18 C 0.0141(3) 0.1912(4) 0.1396(3) 0.0378(8) Uani 1 1 d . . .
H18 H -0.0557 0.1142 0.1362 0.045 Uiso 1 1 calc R . .
C19 C 0.1526(3) 0.2129(3) 0.1910(2) 0.0305(7) Uani 1 1 d . . .
C20 C 0.3299(4) 0.5465(3) 0.1436(3) 0.0411(8) Uani 1 1 d . . .
H20 H 0.4211 0.5515 0.1859 0.049 Uiso 1 1 calc R . .
C21 C 0.3296(5) 0.5313(4) 0.0288(3) 0.0562(11) Uani 1 1 d . . .
H21A H 0.3438 0.4492 -0.0003 0.084 Uiso 1 1 calc R . .
H21B H 0.4029 0.6070 0.0286 0.084 Uiso 1 1 calc R . .
H21C H 0.2418 0.5281 -0.0141 0.084 Uiso 1 1 calc R . .
C22 C 0.3105(5) 0.6779(4) 0.1924(4) 0.0661(12) Uani 1 1 d . . .
H22A H 0.2218 0.6756 0.1521 0.099 Uiso 1 1 calc R . .
H22B H 0.3830 0.7530 0.1907 0.099 Uiso 1 1 calc R . .
H22C H 0.3143 0.6876 0.2653 0.099 Uiso 1 1 calc R . .
C23 C 0.1884(4) 0.1081(3) 0.2371(3) 0.0407(8) Uani 1 1 d . . .
H23 H 0.2898 0.1383 0.2680 0.049 Uiso 1 1 calc R . .
C24 C 0.1253(5) 0.0874(5) 0.3239(3) 0.0639(12) Uani 1 1 d . . .
H24A H 0.1620 0.1704 0.3825 0.096 Uiso 1 1 calc R . .
H24B H 0.1478 0.0182 0.3487 0.096 Uiso 1 1 calc R . .
H24C H 0.0261 0.0606 0.2953 0.096 Uiso 1 1 calc R . .
C25 C 0.1363(8) -0.0281(5) 0.1478(4) 0.096(2) Uani 1 1 d . . .
H25A H 0.0367 -0.0608 0.1189 0.144 Uiso 1 1 calc R . .
H25B H 0.1647 -0.0922 0.1765 0.144 Uiso 1 1 calc R . .
H25C H 0.1750 -0.0163 0.0920 0.144 Uiso 1 1 calc R . .
C26 C 0.6732(3) 0.2718(3) 0.1703(2) 0.0345(7) Uani 1 1 d . . .
H26A H 0.6077 0.2315 0.0989 0.052 Uiso 1 1 calc R . .
H26B H 0.7003 0.2037 0.1936 0.052 Uiso 1 1 calc R . .
H26C H 0.7538 0.3406 0.1708 0.052 Uiso 1 1 calc R . .
C27 C 0.4378(4) 0.4456(3) 0.3676(2) 0.0355(8) Uani 1 1 d . . .
H27A H 0.5296 0.4530 0.4058 0.053 Uiso 1 1 calc R . .
H27B H 0.3732 0.4036 0.3995 0.053 Uiso 1 1 calc R . .
H27C H 0.4364 0.5341 0.3709 0.053 Uiso 1 1 calc R . .
O1W O 0.4164(6) -0.0114(5) 0.1230(4) 0.1282(16) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.319(4) . ?
N1 C2 1.460(4) . ?
N1 C26 1.478(4) . ?
N2 C1 1.317(4) . ?
N2 C14 1.458(4) . ?
N2 C27 1.474(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.392(4) . ?
C2 C7 1.402(4) . ?
C3 C4 1.400(4) . ?
C3 C8 1.526(5) . ?
C4 C5 1.382(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.373(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.402(4) . ?
C6 H6 0.9300 . ?
C7 C11 1.511(5) . ?
C8 C10 1.519(5) . ?
C8 C9 1.538(5) . ?
C8 H8 0.9800 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C13 1.538(5) . ?
C11 C12 1.540(5) . ?
C11 H11 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C19 1.397(4) . ?
C14 C15 1.399(4) . ?
C15 C16 1.393(5) . ?
C15 C20 1.516(5) . ?
C16 C17 1.372(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.380(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.393(5) . ?
C18 H18 0.9300 . ?
C19 C23 1.519(5) . ?
C20 C22 1.526(5) . ?
C20 C21 1.528(5) . ?
C20 H20 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.517(5) . ?
C23 C25 1.535(5) . ?
C23 H23 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

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
C1 N1 C2 126.8(2) . . ?
C1 N1 C26 119.0(2) . . ?
C2 N1 C26 114.2(2) . . ?
C1 N2 C14 118.5(2) . . ?
C1 N2 C27 128.1(3) . . ?
C14 N2 C27 113.4(2) . . ?
N2 C1 N1 129.6(3) . . ?
N2 C1 H1 115.2 . . ?
N1 C1 H1 115.2 . . ?
C3 C2 C7 123.4(3) . . ?
C3 C2 N1 118.6(3) . . ?
C7 C2 N1 118.0(3) . . ?
C2 C3 C4 116.9(3) . . ?
C2 C3 C8 123.4(3) . . ?
C4 C3 C8 119.6(3) . . ?
C5 C4 C3 121.3(3) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C6 C5 C4 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 121.4(3) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C6 C7 C2 116.7(3) . . ?
C6 C7 C11 120.3(3) . . ?
C2 C7 C11 123.0(3) . . ?
C10 C8 C3 111.8(3) . . ?
C10 C8 C9 110.2(3) . . ?
C3 C8 C9 111.5(3) . . ?
C10 C8 H8 107.7 . . ?
C3 C8 H8 107.7 . . ?
C9 C8 H8 107.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 C13 111.3(3) . . ?
C7 C11 C12 111.9(3) . . ?
C13 C11 C12 110.2(3) . . ?
C7 C11 H11 107.8 . . ?
C13 C11 H11 107.8 . . ?
C12 C11 H11 107.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 123.4(3) . . ?
C19 C14 N2 118.7(3) . . ?
C15 C14 N2 117.8(3) . . ?
C16 C15 C14 116.7(3) . . ?
C16 C15 C20 119.8(3) . . ?
C14 C15 C20 123.4(3) . . ?
C17 C16 C15 121.3(3) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 120.9(3) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C19 120.7(3) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C14 117.1(3) . . ?
C18 C19 C23 119.7(3) . . ?
C14 C19 C23 123.2(3) . . ?
C15 C20 C22 112.0(3) . . ?
C15 C20 C21 110.6(3) . . ?
C22 C20 C21 110.5(3) . . ?
C15 C20 H20 107.9 . . ?
C22 C20 H20 107.9 . . ?
C21 C20 H20 107.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C19 112.5(3) . . ?
C24 C23 C25 108.6(4) . . ?
C19 C23 C25 109.9(3) . . ?
C24 C23 H23 108.6 . . ?
C19 C23 H23 108.6 . . ?
C25 C23 H23 108.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 H26A 109.5 . . ?
N1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C27 H27A 109.5 . . ?
N2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 N2 C1 N1 -179.7(3) . . . . ?
C27 N2 C1 N1 0.6(5) . . . . ?
C2 N1 C1 N2 1.7(5) . . . . ?
C26 N1 C1 N2 -179.5(3) . . . . ?
C1 N1 C2 C3 -93.2(4) . . . . ?
C26 N1 C2 C3 88.0(3) . . . . ?
C1 N1 C2 C7 89.7(4) . . . . ?
C26 N1 C2 C7 -89.2(3) . . . . ?
C7 C2 C3 C4 -1.5(4) . . . . ?
N1 C2 C3 C4 -178.5(3) . . . . ?
C7 C2 C3 C8 -179.5(3) . . . . ?
N1 C2 C3 C8 3.5(4) . . . . ?
C2 C3 C4 C5 -0.6(4) . . . . ?
C8 C3 C4 C5 177.5(3) . . . . ?
C3 C4 C5 C6 1.5(5) . . . . ?
C4 C5 C6 C7 -0.3(5) . . . . ?
C5 C6 C7 C2 -1.7(4) . . . . ?
C5 C6 C7 C11 180.0(3) . . . . ?
C3 C2 C7 C6 2.6(4) . . . . ?
N1 C2 C7 C6 179.7(3) . . . . ?
C3 C2 C7 C11 -179.1(3) . . . . ?
N1 C2 C7 C11 -2.0(4) . . . . ?
C2 C3 C8 C10 122.4(3) . . . . ?
C4 C3 C8 C10 -55.6(4) . . . . ?
C2 C3 C8 C9 -113.7(3) . . . . ?
C4 C3 C8 C9 68.3(4) . . . . ?
C6 C7 C11 C13 -62.8(4) . . . . ?
C2 C7 C11 C13 119.0(3) . . . . ?
C6 C7 C11 C12 61.0(4) . . . . ?
C2 C7 C11 C12 -117.2(3) . . . . ?
C1 N2 C14 C19 90.8(3) . . . . ?
C27 N2 C14 C19 -89.5(3) . . . . ?
C1 N2 C14 C15 -93.6(3) . . . . ?
C27 N2 C14 C15 86.1(3) . . . . ?
C19 C14 C15 C16 0.6(4) . . . . ?
N2 C14 C15 C16 -174.7(3) . . . . ?
C19 C14 C15 C20 -175.8(3) . . . . ?
N2 C14 C15 C20 8.8(4) . . . . ?
C14 C15 C16 C17 -0.1(5) . . . . ?
C20 C15 C16 C17 176.5(3) . . . . ?
C15 C16 C17 C18 -0.4(5) . . . . ?
C16 C17 C18 C19 0.4(5) . . . . ?
C17 C18 C19 C14 0.1(4) . . . . ?
C17 C18 C19 C23 -177.6(3) . . . . ?
C15 C14 C19 C18 -0.6(4) . . . . ?
N2 C14 C19 C18 174.7(3) . . . . ?
C15 C14 C19 C23 177.0(3) . . . . ?
N2 C14 C19 C23 -7.7(4) . . . . ?
C16 C15 C20 C22 58.6(4) . . . . ?
C14 C15 C20 C22 -125.0(4) . . . . ?
C16 C15 C20 C21 -65.1(4) . . . . ?
C14 C15 C20 C21 111.2(4) . . . . ?
C18 C19 C23 C24 -61.6(4) . . . . ?
C14 C19 C23 C24 120.9(4) . . . . ?
C18 C19 C23 C25 59.6(5) . . . . ?
C14 C19 C23 C25 -118.0(4) . . . . ?

_diffrn_measured_fraction_theta_max    0.993
_diffrn_reflns_theta_full              27.47
_diffrn_measured_fraction_theta_full   0.993
_refine_diff_density_max    1.028
_refine_diff_density_min   -1.561
_refine_diff_density_rms    0.084

#===END





