# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Jean-Francois Carpentier'
_publ_contact_author_email       JEAN-FRANCOIS.CARPENTIER@UNIV-RENNES1.FR

_publ_section_title              
;
Versatile Catalytic Systems Based on Complexes
of Zinc, Magnesium and Calcium Supported by a Bulky Bis(Morpholinomethyl)
Phenoxy Ligand for the Large-Scale Immortal Ring-Opening Polymerisation
of Cyclic Esters
;
_publ_requested_category         FM
loop_
_publ_author_name
'Jean-Francois Carpentier'
'Valentin Poirier'
'Thierry Roisnel'
'Yann Sarazin'

# Attachment 'YS17_100K_APEX_25nov08_archive.cif'

data_job
_database_code_depnum_ccdc_archive 'CCDC 733134'

_audit_creation_date             2009-05-19T10:13:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         '2(C22 H36 N2 O3 Zn1), C6 H6'
_chemical_formula_sum            'C50 H78 N4 O6 Zn2'
_chemical_formula_weight         961.9
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4570(5)
_cell_length_b                   12.3401(5)
_cell_length_c                   13.3216(5)
_cell_angle_alpha                112.077(2)
_cell_angle_beta                 107.626(2)
_cell_angle_gamma                116.642(2)
_cell_volume                     1282.80(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5418
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      27.47
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             514
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_T_max  0.915

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_number            20048
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.21
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_reflns_number_total             5800
_reflns_number_gt                5304
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker SAINT'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0267P)^2^+0.5570P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5800
_refine_ls_number_parameters     292
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0664
_refine_ls_wR_factor_gt          0.0642
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.052

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Zn1 Zn 0.832103(17) 0.945821(17) 0.435189(15) 0.01243(6) Uani 1 1 d . . .
C1A C 0.71447(17) 0.99827(17) 0.49564(15) 0.0201(3) Uani 0.5 1 d P A 1
H1A1 H 0.7893 1.1077 0.5697 0.024 Uiso 0.5 1 calc PR A 1
H1A2 H 0.6325 0.981 0.4229 0.024 Uiso 0.5 1 calc PR A 1
C2A C 0.6348(12) 0.9099(13) 0.5397(10) 0.041(2) Uani 0.5 1 d P A 1
H2A1 H 0.5791 0.942 0.5673 0.062 Uiso 0.5 1 calc PR A 1
H2A2 H 0.7152 0.9289 0.6139 0.062 Uiso 0.5 1 calc PR A 1
H2A3 H 0.5586 0.8013 0.4666 0.062 Uiso 0.5 1 calc PR A 1
C1B C 0.71447(17) 0.99827(17) 0.49564(15) 0.0201(3) Uani 0.5 1 d P A 2
H1B1 H 0.7769 1.1095 0.5486 0.024 Uiso 0.5 1 calc PR A 2
H1B2 H 0.6123 0.9508 0.4179 0.024 Uiso 0.5 1 calc PR A 2
C2B C 0.6808(11) 0.9446(13) 0.5803(9) 0.0362(19) Uani 0.5 1 d P A 2
H2B1 H 0.6232 0.9736 0.6081 0.054 Uiso 0.5 1 calc PR A 2
H2B2 H 0.7816 0.9925 0.6581 0.054 Uiso 0.5 1 calc PR A 2
H2B3 H 0.6165 0.8342 0.5275 0.054 Uiso 0.5 1 calc PR A 2
O3 O 1.03976(11) 1.09836(10) 0.46690(9) 0.01253(19) Uani 1 1 d . . .
C4 C 1.10545(15) 1.24642(15) 0.52380(13) 0.0121(3) Uani 1 1 d . . .
C5 C 1.11638(15) 1.30477(15) 0.45184(13) 0.0124(3) Uani 1 1 d . A .
C6 C 1.18228(15) 1.45639(15) 0.51216(14) 0.0139(3) Uani 1 1 d . . .
H6 H 1.1874 1.494 0.4618 0.017 Uiso 1 1 calc R A .
C7 C 1.24082(15) 1.55470(15) 0.64337(14) 0.0140(3) Uani 1 1 d . A .
C8 C 1.23318(16) 1.49543(15) 0.71444(14) 0.0144(3) Uani 1 1 d . . .
H8 H 1.2748 1.5601 0.8048 0.017 Uiso 1 1 calc R A .
C9 C 1.16620(15) 1.34410(15) 0.65667(14) 0.0134(3) Uani 1 1 d . A .
C10 C 1.31610(16) 1.72215(16) 0.70917(14) 0.0169(3) Uani 1 1 d . . .
C11 C 1.2826(2) 1.77754(18) 0.81269(17) 0.0264(4) Uani 1 1 d . A .
H11A H 1.1677 1.7127 0.7711 0.04 Uiso 1 1 calc R . .
H11B H 1.3258 1.8824 0.8499 0.04 Uiso 1 1 calc R . .
H11C H 1.3331 1.7728 0.8831 0.04 Uiso 1 1 calc R . .
C12 C 1.49663(18) 1.81818(17) 0.77744(18) 0.0274(4) Uani 1 1 d . A .
H12A H 1.5393 1.8001 0.8393 0.041 Uiso 1 1 calc R . .
H12B H 1.5463 1.9258 0.8254 0.041 Uiso 1 1 calc R . .
H12C H 1.5194 1.7898 0.7111 0.041 Uiso 1 1 calc R . .
C13 C 1.25085(19) 1.74598(18) 0.60764(16) 0.0235(3) Uani 1 1 d . A .
H13A H 1.2819 1.7222 0.5468 0.035 Uiso 1 1 calc R . .
H13B H 1.2942 1.8518 0.6532 0.035 Uiso 1 1 calc R . .
H13C H 1.1348 1.6791 0.5582 0.035 Uiso 1 1 calc R . .
C21 C 1.05225(15) 1.20221(15) 0.30845(13) 0.0136(3) Uani 1 1 d . . .
H21A H 1.0666 1.1257 0.2951 0.016 Uiso 1 1 calc R A .
H21B H 0.937 1.1477 0.2536 0.016 Uiso 1 1 calc R . .
N22 N 1.13078(13) 1.28549(13) 0.26494(11) 0.0140(2) Uani 1 1 d . A .
C23 C 1.28971(16) 1.33046(18) 0.31739(15) 0.0194(3) Uani 1 1 d . . .
H23A H 1.2814 1.2391 0.2866 0.023 Uiso 1 1 calc R A .
H23B H 1.3531 1.3956 0.4148 0.023 Uiso 1 1 calc R . .
C24 C 1.37192(18) 1.41575(18) 0.27235(16) 0.0229(3) Uani 1 1 d . A .
H24A H 1.3853 1.5099 0.3074 0.028 Uiso 1 1 calc R . .
H24B H 1.4788 1.4448 0.308 0.028 Uiso 1 1 calc R . .
O25 O 1.28362(13) 1.32638(13) 0.13244(11) 0.0257(2) Uani 1 1 d . . .
C26 C 1.12805(19) 1.2815(2) 0.08011(17) 0.0274(4) Uani 1 1 d . A .
H26A H 1.0666 1.218 -0.0172 0.033 Uiso 1 1 calc R . .
H26B H 1.1364 1.3729 0.1112 0.033 Uiso 1 1 calc R . .
C27 C 1.04077(18) 1.19338(18) 0.12138(14) 0.0209(3) Uani 1 1 d . . .
H27A H 0.9343 1.1653 0.0847 0.025 Uiso 1 1 calc R A .
H27B H 1.0268 1.0989 0.0863 0.025 Uiso 1 1 calc R . .
C31 C 1.16191(16) 1.28621(16) 0.73759(14) 0.0143(3) Uani 1 1 d . . .
H31A H 1.1988 1.3663 0.8254 0.017 Uiso 1 1 calc R A .
H31B H 1.0509 1.1978 0.6945 0.017 Uiso 1 1 calc R . .
N32 N 0.73688(13) 0.75966(13) 0.24533(11) 0.0129(2) Uani 1 1 d . . .
C33 C 0.73870(16) 0.80049(16) 0.15418(14) 0.0161(3) Uani 1 1 d . . .
H33A H 0.7105 0.7172 0.0734 0.019 Uiso 1 1 calc R A .
H33B H 0.847 0.8927 0.1966 0.019 Uiso 1 1 calc R . .
C34 C 0.62295(17) 0.82895(17) 0.11782(15) 0.0211(3) Uani 1 1 d . A .
H34A H 0.6535 0.9148 0.1983 0.025 Uiso 1 1 calc R . .
H34B H 0.6274 0.8571 0.0578 0.025 Uiso 1 1 calc R . .
O35 O 0.46466(12) 0.69750(12) 0.05493(10) 0.0225(2) Uani 1 1 d . . .
C36 C 0.45736(17) 0.65779(17) 0.14204(15) 0.0202(3) Uani 1 1 d . A .
H36A H 0.3478 0.5661 0.0976 0.024 Uiso 1 1 calc R . .
H36B H 0.4835 0.7413 0.2213 0.024 Uiso 1 1 calc R . .
C37 C 0.57089(15) 0.62769(16) 0.18357(14) 0.0160(3) Uani 1 1 d . . .
H37A H 0.566 0.6057 0.2471 0.019 Uiso 1 1 calc R A .
H37B H 0.538 0.5374 0.1055 0.019 Uiso 1 1 calc R . .
C101 C 0.9906(5) 0.5226(6) 0.1044(4) 0.0871(12) Uani 1 1 d . . .
H101 H 0.9843 0.5388 0.1775 0.105 Uiso 1 1 calc R . .
C102 C 0.8813(4) 0.3844(5) -0.0133(5) 0.0843(11) Uani 1 1 d . . .
H102 H 0.7981 0.3031 -0.023 0.101 Uiso 1 1 calc R . .
C103 C 1.1101(4) 0.6387(4) 0.1179(3) 0.0824(10) Uani 1 1 d . . .
H103 H 1.1876 0.736 0.2007 0.099 Uiso 1 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
Zn1 0.01366(8) 0.01048(9) 0.01181(9) 0.00631(7) 0.00736(7) 0.00714(7)
C1A 0.0222(7) 0.0201(8) 0.0202(8) 0.0111(6) 0.0134(6) 0.0146(6)
C2A 0.061(6) 0.052(6) 0.057(6) 0.041(5) 0.050(5) 0.045(5)
C1B 0.0222(7) 0.0201(8) 0.0202(8) 0.0111(6) 0.0134(6) 0.0146(6)
C2B 0.049(5) 0.042(5) 0.042(5) 0.030(4) 0.039(4) 0.032(4)
O3 0.0151(4) 0.0086(4) 0.0127(5) 0.0064(4) 0.0081(4) 0.0066(4)
C4 0.0115(6) 0.0100(6) 0.0150(7) 0.0074(5) 0.0079(5) 0.0068(5)
C5 0.0116(6) 0.0128(6) 0.0138(7) 0.0079(6) 0.0081(5) 0.0078(5)
C6 0.0159(6) 0.0132(7) 0.0173(7) 0.0110(6) 0.0110(6) 0.0096(6)
C7 0.0140(6) 0.0114(6) 0.0172(7) 0.0080(6) 0.0088(6) 0.0089(5)
C8 0.0164(6) 0.0123(6) 0.0128(7) 0.0060(6) 0.0087(5) 0.0091(6)
C9 0.0140(6) 0.0130(7) 0.0146(7) 0.0086(6) 0.0087(5) 0.0088(5)
C10 0.0195(7) 0.0105(7) 0.0187(7) 0.0077(6) 0.0106(6) 0.0094(6)
C11 0.0425(9) 0.0192(8) 0.0289(9) 0.0148(7) 0.0250(8) 0.0231(8)
C12 0.0213(7) 0.0137(7) 0.0335(9) 0.0110(7) 0.0113(7) 0.0083(6)
C13 0.0319(8) 0.0171(7) 0.0267(8) 0.0148(7) 0.0167(7) 0.0174(7)
C21 0.0152(6) 0.0119(6) 0.0142(7) 0.0086(6) 0.0092(5) 0.0079(5)
N22 0.0158(5) 0.0142(6) 0.0134(6) 0.0092(5) 0.0094(5) 0.0090(5)
C23 0.0177(7) 0.0231(8) 0.0212(8) 0.0160(7) 0.0122(6) 0.0122(6)
C24 0.0229(7) 0.0249(8) 0.0263(8) 0.0180(7) 0.0177(7) 0.0138(7)
O25 0.0295(6) 0.0344(6) 0.0256(6) 0.0209(5) 0.0215(5) 0.0215(5)
C26 0.0309(8) 0.0407(10) 0.0229(8) 0.0235(8) 0.0192(7) 0.0242(8)
C27 0.0222(7) 0.0234(8) 0.0143(7) 0.0102(6) 0.0108(6) 0.0135(6)
C31 0.0180(6) 0.0125(6) 0.0128(7) 0.0071(6) 0.0098(6) 0.0096(6)
N32 0.0137(5) 0.0102(5) 0.0131(6) 0.0075(5) 0.0075(5) 0.0061(5)
C33 0.0190(6) 0.0121(7) 0.0122(7) 0.0079(6) 0.0083(6) 0.0069(6)
C34 0.0246(7) 0.0166(7) 0.0176(7) 0.0113(6) 0.0090(6) 0.0115(6)
O35 0.0198(5) 0.0220(6) 0.0178(5) 0.0121(5) 0.0065(4) 0.0112(5)
C36 0.0174(6) 0.0177(7) 0.0181(7) 0.0096(6) 0.0081(6) 0.0091(6)
C37 0.0147(6) 0.0110(6) 0.0157(7) 0.0080(6) 0.0076(6) 0.0050(5)
C101 0.116(3) 0.186(4) 0.102(3) 0.113(3) 0.093(3) 0.138(3)
C102 0.0700(19) 0.131(3) 0.145(4) 0.112(3) 0.077(2) 0.085(2)
C103 0.080(2) 0.102(3) 0.080(2) 0.048(2) 0.0355(18) 0.078(2)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_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
Zn1 C1A 1.9828(15) . ?
Zn1 O3 2.0394(9) . ?
Zn1 O3 2.0606(9) 2_776 ?
Zn1 N32 2.1397(12) . ?
Zn1 Zn1 3.0329(3) 2_776 ?
C1A C2A 1.510(14) . ?
C1A H1A1 0.99 . ?
C1A H1A2 0.99 . ?
C2A H2A1 0.98 . ?
C2A H2A2 0.98 . ?
C2A H2A3 0.98 . ?
C2B H2B1 0.98 . ?
C2B H2B2 0.98 . ?
C2B H2B3 0.98 . ?
O3 C4 1.3637(16) . ?
O3 Zn1 2.0606(9) 2_776 ?
C4 C5 1.4013(19) . ?
C4 C9 1.403(2) . ?
C5 C6 1.3972(19) . ?
C5 C21 1.5130(19) . ?
C6 C7 1.394(2) . ?
C6 H6 0.95 . ?
C7 C8 1.397(2) . ?
C7 C10 1.5377(19) . ?
C8 C9 1.3947(19) . ?
C8 H8 0.95 . ?
C9 C31 1.5014(19) . ?
C10 C13 1.536(2) . ?
C10 C12 1.537(2) . ?
C10 C11 1.537(2) . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C21 N22 1.4616(17) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
N22 C27 1.4605(18) . ?
N22 C23 1.4641(17) . ?
C23 C24 1.511(2) . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
C24 O25 1.4234(19) . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
O25 C26 1.4289(19) . ?
C26 C27 1.514(2) . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C31 N32 1.4974(17) 2_776 ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
N32 C33 1.4814(17) . ?
N32 C37 1.4877(16) . ?
N32 C31 1.4974(17) 2_776 ?
C33 C34 1.508(2) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C34 O35 1.4290(18) . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
O35 C36 1.4293(18) . ?
C36 C37 1.513(2) . ?
C36 H36A 0.99 . ?
C36 H36B 0.99 . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
C101 C102 1.349(5) . ?
C101 C103 1.363(5) . ?
C101 H101 0.95 . ?
C102 C103 1.357(5) 2_765 ?
C102 H102 0.95 . ?
C103 C102 1.357(5) 2_765 ?
C103 H103 0.95 . ?

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
C1A Zn1 O3 124.34(5) . . ?
C1A Zn1 O3 119.54(5) . 2_776 ?
O3 Zn1 O3 84.59(4) . 2_776 ?
C1A Zn1 N32 127.46(5) . . ?
O3 Zn1 N32 96.59(4) . . ?
O3 Zn1 N32 93.11(4) 2_776 . ?
C1A Zn1 Zn1 135.59(5) . 2_776 ?
O3 Zn1 Zn1 42.56(3) . 2_776 ?
O3 Zn1 Zn1 42.02(3) 2_776 2_776 ?
N32 Zn1 Zn1 96.55(3) . 2_776 ?
C2A C1A Zn1 114.7(5) . . ?
C2A C1A H1A1 108.6 . . ?
Zn1 C1A H1A1 108.6 . . ?
C2A C1A H1A2 108.6 . . ?
Zn1 C1A H1A2 108.6 . . ?
H1A1 C1A H1A2 107.6 . . ?
C1A C2A H2A1 109.5 . . ?
C1A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
C1A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
H2B1 C2B H2B2 109.5 . . ?
H2B1 C2B H2B3 109.5 . . ?
H2B2 C2B H2B3 109.5 . . ?
C4 O3 Zn1 122.56(8) . . ?
C4 O3 Zn1 117.46(8) . 2_776 ?
Zn1 O3 Zn1 95.41(4) . 2_776 ?
O3 C4 C5 120.87(12) . . ?
O3 C4 C9 120.42(12) . . ?
C5 C4 C9 118.70(12) . . ?
C6 C5 C4 119.62(13) . . ?
C6 C5 C21 120.47(12) . . ?
C4 C5 C21 119.88(12) . . ?
C7 C6 C5 122.59(13) . . ?
C7 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
C6 C7 C8 116.84(13) . . ?
C6 C7 C10 121.98(13) . . ?
C8 C7 C10 121.15(13) . . ?
C9 C8 C7 121.97(13) . . ?
C9 C8 H8 119 . . ?
C7 C8 H8 119 . . ?
C8 C9 C4 120.23(13) . . ?
C8 C9 C31 119.91(13) . . ?
C4 C9 C31 119.85(12) . . ?
C13 C10 C12 108.49(13) . . ?
C13 C10 C11 108.47(13) . . ?
C12 C10 C11 108.89(13) . . ?
C13 C10 C7 111.40(12) . . ?
C12 C10 C7 109.06(12) . . ?
C11 C10 C7 110.48(12) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N22 C21 C5 112.56(11) . . ?
N22 C21 H21A 109.1 . . ?
C5 C21 H21A 109.1 . . ?
N22 C21 H21B 109.1 . . ?
C5 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C27 N22 C21 111.36(11) . . ?
C27 N22 C23 108.83(12) . . ?
C21 N22 C23 109.68(11) . . ?
N22 C23 C24 110.27(12) . . ?
N22 C23 H23A 109.6 . . ?
C24 C23 H23A 109.6 . . ?
N22 C23 H23B 109.6 . . ?
C24 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
O25 C24 C23 111.39(12) . . ?
O25 C24 H24A 109.3 . . ?
C23 C24 H24A 109.3 . . ?
O25 C24 H24B 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 108 . . ?
C24 O25 C26 109.66(12) . . ?
O25 C26 C27 111.67(13) . . ?
O25 C26 H26A 109.3 . . ?
C27 C26 H26A 109.3 . . ?
O25 C26 H26B 109.3 . . ?
C27 C26 H26B 109.3 . . ?
H26A C26 H26B 107.9 . . ?
N22 C27 C26 109.85(12) . . ?
N22 C27 H27A 109.7 . . ?
C26 C27 H27A 109.7 . . ?
N22 C27 H27B 109.7 . . ?
C26 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
N32 C31 C9 112.68(11) 2_776 . ?
N32 C31 H31A 109.1 2_776 . ?
C9 C31 H31A 109.1 . . ?
N32 C31 H31B 109.1 2_776 . ?
C9 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
C33 N32 C37 108.46(10) . . ?
C33 N32 C31 107.59(11) . 2_776 ?
C37 N32 C31 108.92(10) . 2_776 ?
C33 N32 Zn1 112.33(8) . . ?
C37 N32 Zn1 111.26(9) . . ?
C31 N32 Zn1 108.17(8) 2_776 . ?
N32 C33 C34 111.02(12) . . ?
N32 C33 H33A 109.4 . . ?
C34 C33 H33A 109.4 . . ?
N32 C33 H33B 109.4 . . ?
C34 C33 H33B 109.4 . . ?
H33A C33 H33B 108 . . ?
O35 C34 C33 111.08(12) . . ?
O35 C34 H34A 109.4 . . ?
C33 C34 H34A 109.4 . . ?
O35 C34 H34B 109.4 . . ?
C33 C34 H34B 109.4 . . ?
H34A C34 H34B 108 . . ?
C34 O35 C36 109.57(11) . . ?
O35 C36 C37 111.94(12) . . ?
O35 C36 H36A 109.2 . . ?
C37 C36 H36A 109.2 . . ?
O35 C36 H36B 109.2 . . ?
C37 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
N32 C37 C36 111.49(11) . . ?
N32 C37 H37A 109.3 . . ?
C36 C37 H37A 109.3 . . ?
N32 C37 H37B 109.3 . . ?
C36 C37 H37B 109.3 . . ?
H37A C37 H37B 108 . . ?
C102 C101 C103 119.7(3) . . ?
C102 C101 H101 120.2 . . ?
C103 C101 H101 120.2 . . ?
C101 C102 C103 120.2(3) . 2_765 ?
C101 C102 H102 119.9 . . ?
C103 C102 H102 119.9 2_765 . ?
C102 C103 C101 120.1(3) 2_765 . ?
C102 C103 H103 119.9 2_765 . ?
C101 C103 H103 119.9 . . ?

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
O3 Zn1 C1A C2A -143.8(4) . . . . ?
O3 Zn1 C1A C2A -39.0(4) 2_776 . . . ?
N32 Zn1 C1A C2A 81.9(4) . . . . ?
Zn1 Zn1 C1A C2A -89.1(4) 2_776 . . . ?
C1A Zn1 O3 C4 -5.25(12) . . . . ?
O3 Zn1 O3 C4 -127.60(11) 2_776 . . . ?
N32 Zn1 O3 C4 139.88(10) . . . . ?
Zn1 Zn1 O3 C4 -127.60(11) 2_776 . . . ?
C1A Zn1 O3 Zn1 122.35(6) . . . 2_776 ?
O3 Zn1 O3 Zn1 0 2_776 . . 2_776 ?
N32 Zn1 O3 Zn1 -92.52(4) . . . 2_776 ?
Zn1 O3 C4 C5 -113.48(12) . . . . ?
Zn1 O3 C4 C5 129.26(11) 2_776 . . . ?
Zn1 O3 C4 C9 67.72(14) . . . . ?
Zn1 O3 C4 C9 -49.54(14) 2_776 . . . ?
O3 C4 C5 C6 179.13(11) . . . . ?
C9 C4 C5 C6 -2.05(19) . . . . ?
O3 C4 C5 C21 1.03(18) . . . . ?
C9 C4 C5 C21 179.85(11) . . . . ?
C4 C5 C6 C7 1.0(2) . . . . ?
C21 C5 C6 C7 179.07(12) . . . . ?
C5 C6 C7 C8 0.93(19) . . . . ?
C5 C6 C7 C10 178.73(12) . . . . ?
C6 C7 C8 C9 -1.8(2) . . . . ?
C10 C7 C8 C9 -179.62(12) . . . . ?
C7 C8 C9 C4 0.7(2) . . . . ?
C7 C8 C9 C31 179.56(12) . . . . ?
O3 C4 C9 C8 -179.96(12) . . . . ?
C5 C4 C9 C8 1.22(19) . . . . ?
O3 C4 C9 C31 1.23(18) . . . . ?
C5 C4 C9 C31 -177.59(12) . . . . ?
C6 C7 C10 C13 26.72(18) . . . . ?
C8 C7 C10 C13 -155.58(13) . . . . ?
C6 C7 C10 C12 -93.00(16) . . . . ?
C8 C7 C10 C12 84.70(16) . . . . ?
C6 C7 C10 C11 147.35(14) . . . . ?
C8 C7 C10 C11 -34.95(18) . . . . ?
C6 C5 C21 N22 27.52(17) . . . . ?
C4 C5 C21 N22 -154.41(12) . . . . ?
C5 C21 N22 C27 -164.69(11) . . . . ?
C5 C21 N22 C23 74.79(14) . . . . ?
C27 N22 C23 C24 57.54(16) . . . . ?
C21 N22 C23 C24 179.59(12) . . . . ?
N22 C23 C24 O25 -58.63(17) . . . . ?
C23 C24 O25 C26 57.86(17) . . . . ?
C24 O25 C26 C27 -58.01(17) . . . . ?
C21 N22 C27 C26 -178.30(12) . . . . ?
C23 N22 C27 C26 -57.28(16) . . . . ?
O25 C26 C27 N22 58.54(18) . . . . ?
C8 C9 C31 N32 -114.24(14) . . . 2_776 ?
C4 C9 C31 N32 64.58(16) . . . 2_776 ?
C1A Zn1 N32 C33 91.60(10) . . . . ?
O3 Zn1 N32 C33 -51.91(9) . . . . ?
O3 Zn1 N32 C33 -136.81(9) 2_776 . . . ?
Zn1 Zn1 N32 C33 -94.77(8) 2_776 . . . ?
C1A Zn1 N32 C37 -30.21(11) . . . . ?
O3 Zn1 N32 C37 -173.71(8) . . . . ?
O3 Zn1 N32 C37 101.38(9) 2_776 . . . ?
Zn1 Zn1 N32 C37 143.43(8) 2_776 . . . ?
C1A Zn1 N32 C31 -149.80(9) . . . 2_776 ?
O3 Zn1 N32 C31 66.69(8) . . . 2_776 ?
O3 Zn1 N32 C31 -18.21(8) 2_776 . . 2_776 ?
Zn1 Zn1 N32 C31 23.83(8) 2_776 . . 2_776 ?
C37 N32 C33 C34 55.07(15) . . . . ?
C31 N32 C33 C34 172.74(11) 2_776 . . . ?
Zn1 N32 C33 C34 -68.32(12) . . . . ?
N32 C33 C34 O35 -59.74(16) . . . . ?
C33 C34 O35 C36 59.92(16) . . . . ?
C34 O35 C36 C37 -58.32(16) . . . . ?
C33 N32 C37 C36 -53.31(15) . . . . ?
C31 N32 C37 C36 -170.13(12) 2_776 . . . ?
Zn1 N32 C37 C36 70.72(13) . . . . ?
O35 C36 C37 N32 56.21(16) . . . . ?
C103 C101 C102 C103 -0.2(4) . . . 2_765 ?
C102 C101 C103 C102 0.2(4) . . . 2_765 ?


# Attachment 'YS2D_100K_APEX_13oct08_archive.cif'

data_100K
_database_code_depnum_ccdc_archive 'CCDC 734084'

_audit_creation_date             2009-05-25T16:52:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C52 H98 Ca2 N6 O6 Si4'
_chemical_formula_sum            'C52 H98 Ca2 N6 O6 Si4'
_chemical_formula_weight         1095.88
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5186(6)
_cell_length_b                   13.0169(8)
_cell_length_c                   14.3156(8)
_cell_angle_alpha                114.588(2)
_cell_angle_beta                 104.771(2)
_cell_angle_gamma                104.561(3)
_cell_volume                     1574.57(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8976
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      27.42
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             596
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_T_max  0.964

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_number            20185
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_full        27.44
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_reflns_number_total             7101
_reflns_number_gt                6445
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker SMART, 2006'
_computing_cell_refinement       'Bruker SMART, 2006'
_computing_data_reduction        'Bruker SAINT, 2006'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0344P)^2^+0.8216P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7101
_refine_ls_number_parameters     356
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1002
_refine_ls_wR_factor_gt          0.0968
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.052

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Ca1 Ca 0.01813(4) -0.01112(3) 0.62268(3) 0.01867(9) Uani 1 1 d . . .
N1 N 0.16283(16) -0.08879(13) 0.69713(12) 0.0235(3) Uani 1 1 d . . .
Si1 Si 0.13802(6) -0.23945(4) 0.63247(4) 0.02382(12) Uani 1 1 d . . .
C2 C 0.2278(2) -0.27467(19) 0.53159(16) 0.0349(5) Uani 1 1 d . . .
H2A H 0.1988 -0.2446 0.4808 0.052 Uiso 1 1 calc R . .
H2B H 0.1987 -0.3642 0.4876 0.052 Uiso 1 1 calc R . .
H2C H 0.3325 -0.2336 0.574 0.052 Uiso 1 1 calc R . .
C3 C -0.0594(2) -0.34191(18) 0.55139(17) 0.0382(5) Uani 1 1 d . . .
H3A H -0.1051 -0.3364 0.604 0.057 Uiso 1 1 calc R . .
H3B H -0.0724 -0.4276 0.5061 0.057 Uiso 1 1 calc R . .
H3C H -0.1037 -0.3152 0.5018 0.057 Uiso 1 1 calc R . .
C4 C 0.2065(3) -0.2932(2) 0.73053(17) 0.0435(5) Uani 1 1 d . . .
H4A H 0.3097 -0.2426 0.7765 0.065 Uiso 1 1 calc R . .
H4B H 0.1905 -0.38 0.6866 0.065 Uiso 1 1 calc R . .
H4C H 0.155 -0.2849 0.7797 0.065 Uiso 1 1 calc R . .
Si2 Si 0.30416(5) 0.02449(4) 0.81977(4) 0.02253(12) Uani 1 1 d . . .
C5 C 0.4847(2) 0.03118(19) 0.81809(17) 0.0340(4) Uani 1 1 d . . .
H5A H 0.4917 -0.0466 0.8061 0.051 Uiso 1 1 calc R . .
H5B H 0.5614 0.0999 0.8902 0.051 Uiso 1 1 calc R . .
H5C H 0.495 0.0438 0.757 0.051 Uiso 1 1 calc R . .
C6 C 0.2987(3) 0.0170(2) 0.94721(16) 0.0410(5) Uani 1 1 d . . .
H6A H 0.2095 0.0208 0.9542 0.061 Uiso 1 1 calc R . .
H6B H 0.3815 0.0869 1.0147 0.061 Uiso 1 1 calc R . .
H6C H 0.3023 -0.0607 0.9391 0.061 Uiso 1 1 calc R . .
C7 C 0.3061(2) 0.17982(17) 0.84757(16) 0.0332(4) Uani 1 1 d . . .
H7A H 0.3195 0.1928 0.7875 0.05 Uiso 1 1 calc R . .
H7B H 0.3852 0.245 0.92 0.05 Uiso 1 1 calc R . .
H7C H 0.2145 0.1824 0.8497 0.05 Uiso 1 1 calc R . .
O11 O 0.11286(12) 0.12458(10) 0.57315(9) 0.0207(2) Uani 1 1 d . . .
C12 C 0.23535(17) 0.22674(15) 0.61841(13) 0.0200(3) Uani 1 1 d . . .
C13 C 0.24995(18) 0.34467(16) 0.69594(13) 0.0212(3) Uani 1 1 d . . .
C14 C 0.37131(18) 0.44934(16) 0.73382(13) 0.0214(3) Uani 1 1 d . A .
H14 H 0.3778 0.528 0.7847 0.026 Uiso 1 1 calc R . .
C15 C 0.48433(18) 0.44336(16) 0.69987(13) 0.0213(3) Uani 1 1 d . . .
C16 C 0.47238(18) 0.32523(16) 0.62869(13) 0.0223(4) Uani 1 1 d . A .
H16 H 0.5491 0.3174 0.6068 0.027 Uiso 1 1 calc R . .
C17 C 0.35222(18) 0.21836(16) 0.58853(13) 0.0203(3) Uani 1 1 d . . .
C21A C 0.61082(19) 0.56174(18) 0.73797(15) 0.0276(4) Uani 0.536(5) 1 d P A 1
C22A C 0.6927(5) 0.6343(5) 0.8702(3) 0.0416(12) Uani 0.536(5) 1 d P A 1
H22A H 0.7341 0.5845 0.8928 0.062 Uiso 0.536(5) 1 calc PR A 1
H22B H 0.625 0.6506 0.9045 0.062 Uiso 0.536(5) 1 calc PR A 1
H22C H 0.7698 0.7128 0.8953 0.062 Uiso 0.536(5) 1 calc PR A 1
C23A C 0.5571(4) 0.6604(4) 0.7175(4) 0.0410(11) Uani 0.536(5) 1 d P A 1
H23A H 0.6409 0.7361 0.7459 0.062 Uiso 0.536(5) 1 calc PR A 1
H23B H 0.4957 0.6801 0.7575 0.062 Uiso 0.536(5) 1 calc PR A 1
H23C H 0.5024 0.6244 0.6368 0.062 Uiso 0.536(5) 1 calc PR A 1
C24A C 0.7178(4) 0.5503(4) 0.6894(4) 0.0375(12) Uani 0.536(5) 1 d P A 1
H24A H 0.7582 0.4956 0.7038 0.056 Uiso 0.536(5) 1 calc PR A 1
H24B H 0.795 0.6321 0.724 0.056 Uiso 0.536(5) 1 calc PR A 1
H24C H 0.6713 0.5156 0.608 0.056 Uiso 0.536(5) 1 calc PR A 1
C21B C 0.61082(19) 0.56174(18) 0.73797(15) 0.0276(4) Uani 0.464(5) 1 d P A 2
C22B C 0.6313(7) 0.6627(5) 0.8380(6) 0.060(2) Uani 0.464(5) 1 d P A 2
H22D H 0.5491 0.6853 0.8251 0.09 Uiso 0.464(5) 1 calc PR A 2
H22E H 0.7196 0.733 0.8627 0.09 Uiso 0.464(5) 1 calc PR A 2
H22F H 0.6396 0.6405 0.8961 0.09 Uiso 0.464(5) 1 calc PR A 2
C23B C 0.5806(6) 0.5712(6) 0.6326(5) 0.063(2) Uani 0.464(5) 1 d P A 2
H23D H 0.4914 0.5836 0.6139 0.094 Uiso 0.464(5) 1 calc PR A 2
H23E H 0.5703 0.4948 0.5699 0.094 Uiso 0.464(5) 1 calc PR A 2
H23F H 0.6605 0.6414 0.6464 0.094 Uiso 0.464(5) 1 calc PR A 2
C24B C 0.7513(4) 0.5326(4) 0.7554(4) 0.0321(11) Uani 0.464(5) 1 d P A 2
H24D H 0.8352 0.6062 0.7795 0.048 Uiso 0.464(5) 1 calc PR A 2
H24E H 0.7383 0.4642 0.6843 0.048 Uiso 0.464(5) 1 calc PR A 2
H24F H 0.7664 0.5095 0.813 0.048 Uiso 0.464(5) 1 calc PR A 2
C31 C 0.34419(18) 0.09291(16) 0.51123(14) 0.0223(4) Uani 1 1 d . A .
H31A H 0.44 0.1012 0.5104 0.027 Uiso 1 1 calc R . .
H31B H 0.3178 0.0374 0.5403 0.027 Uiso 1 1 calc R . .
N32 N 0.23709(15) 0.03715(12) 0.39493(11) 0.0199(3) Uani 1 1 d . . .
C33 C 0.22073(19) -0.09053(15) 0.32351(14) 0.0240(4) Uani 1 1 d . . .
H33A H 0.1755 -0.145 0.3483 0.029 Uiso 1 1 calc R . .
H33B H 0.3161 -0.0918 0.3295 0.029 Uiso 1 1 calc R . .
C34 C 0.1253(2) -0.13597(16) 0.20129(15) 0.0267(4) Uani 1 1 d . . .
H34A H 0.1859 -0.1292 0.1596 0.032 Uiso 1 1 calc R A .
H34B H 0.0586 -0.2238 0.1634 0.032 Uiso 1 1 calc R . .
O35 O 0.04471(14) -0.06134(11) 0.20186(10) 0.0258(3) Uani 1 1 d . . .
C36 C 0.1425(2) 0.05987(16) 0.23460(14) 0.0275(4) Uani 1 1 d . . .
H36A H 0.0939 0.1173 0.2494 0.033 Uiso 1 1 calc R A .
H36B H 0.1714 0.055 0.1728 0.033 Uiso 1 1 calc R . .
C37 C 0.2768(2) 0.10877(16) 0.34145(14) 0.0236(4) Uani 1 1 d . A .
H37A H 0.3578 0.0973 0.3216 0.028 Uiso 1 1 calc R . .
H37B H 0.3065 0.198 0.3935 0.028 Uiso 1 1 calc R . .
C41 C 0.12889(19) 0.35706(16) 0.73269(14) 0.0258(4) Uani 1 1 d . . .
H41A H 0.0497 0.3488 0.6713 0.031 Uiso 1 1 calc R . .
H41B H 0.091 0.2888 0.7457 0.031 Uiso 1 1 calc R . .
N42 N 0.17416(15) 0.47521(13) 0.83536(12) 0.0235(3) Uani 1 1 d . . .
C43 C 0.2584(2) 0.47899(16) 0.93592(14) 0.0265(4) Uani 1 1 d . . .
H43A H 0.3442 0.4641 0.9289 0.032 Uiso 1 1 calc R . .
H43B H 0.1998 0.4131 0.944 0.032 Uiso 1 1 calc R . .
C44 C 0.3050(2) 0.60431(16) 1.03896(15) 0.0283(4) Uani 1 1 d . . .
H44A H 0.3627 0.6066 1.1069 0.034 Uiso 1 1 calc R . .
H44B H 0.3665 0.6696 1.0318 0.034 Uiso 1 1 calc R . .
O45 O 0.18346(15) 0.62834(12) 1.05147(10) 0.0315(3) Uani 1 1 d . . .
C46 C 0.1001(2) 0.62449(18) 0.95364(16) 0.0321(4) Uani 1 1 d . . .
H46A H 0.1586 0.6908 0.946 0.038 Uiso 1 1 calc R . .
H46B H 0.0153 0.6402 0.9622 0.038 Uiso 1 1 calc R . .
C47 C 0.0497(2) 0.50021(17) 0.84761(15) 0.0276(4) Uani 1 1 d . . .
H47A H -0.0141 0.434 0.8524 0.033 Uiso 1 1 calc R . .
H47B H -0.0056 0.5014 0.7811 0.033 Uiso 1 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
Ca1 0.01771(17) 0.01796(17) 0.01609(15) 0.00467(13) 0.00601(13) 0.00912(14)
N1 0.0260(8) 0.0209(7) 0.0205(7) 0.0069(6) 0.0072(6) 0.0136(6)
Si1 0.0307(3) 0.0207(2) 0.0199(2) 0.00845(19) 0.0098(2) 0.0142(2)
C2 0.0437(12) 0.0311(10) 0.0320(10) 0.0119(8) 0.0197(9) 0.0213(10)
C3 0.0394(12) 0.0261(10) 0.0315(10) 0.0044(8) 0.0111(9) 0.0092(9)
C4 0.0638(16) 0.0281(11) 0.0316(10) 0.0161(9) 0.0091(10) 0.0176(11)
Si2 0.0229(3) 0.0228(2) 0.0192(2) 0.00780(19) 0.00609(19) 0.0131(2)
C5 0.0281(10) 0.0338(11) 0.0381(10) 0.0160(9) 0.0109(8) 0.0168(9)
C6 0.0503(13) 0.0408(12) 0.0216(9) 0.0111(9) 0.0124(9) 0.0146(11)
C7 0.0286(10) 0.0239(9) 0.0284(9) 0.0033(8) -0.0002(8) 0.0132(8)
O11 0.0167(6) 0.0176(6) 0.0171(5) 0.0024(5) 0.0059(4) 0.0040(5)
C12 0.0169(8) 0.0211(8) 0.0141(7) 0.0043(6) 0.0049(6) 0.0058(7)
C13 0.0159(8) 0.0213(8) 0.0176(7) 0.0039(7) 0.0077(6) 0.0048(7)
C14 0.0191(8) 0.0202(8) 0.0157(7) 0.0032(6) 0.0070(6) 0.0048(7)
C15 0.0161(8) 0.0254(9) 0.0153(7) 0.0068(7) 0.0055(6) 0.0054(7)
C16 0.0156(8) 0.0309(9) 0.0187(8) 0.0104(7) 0.0078(6) 0.0103(7)
C17 0.0193(8) 0.0236(8) 0.0139(7) 0.0059(6) 0.0059(6) 0.0103(7)
C21A 0.0186(9) 0.0347(10) 0.0266(9) 0.0172(8) 0.0090(7) 0.0041(8)
C22A 0.033(3) 0.035(3) 0.0259(19) 0.0054(17) 0.0076(18) -0.008(2)
C23A 0.034(2) 0.034(2) 0.064(3) 0.034(2) 0.021(2) 0.0113(18)
C24A 0.024(2) 0.028(2) 0.043(2) 0.0063(18) 0.0187(18) 0.0001(16)
C21B 0.0186(9) 0.0347(10) 0.0266(9) 0.0172(8) 0.0090(7) 0.0041(8)
C22B 0.036(3) 0.016(2) 0.084(5) -0.010(3) 0.040(4) -0.007(2)
C23B 0.038(3) 0.065(4) 0.075(4) 0.061(4) -0.004(3) -0.010(3)
C24B 0.016(2) 0.028(2) 0.042(3) 0.016(2) 0.0099(18) 0.0009(17)
C31 0.0198(8) 0.0254(9) 0.0220(8) 0.0096(7) 0.0093(7) 0.0134(7)
N32 0.0249(8) 0.0175(7) 0.0177(6) 0.0068(6) 0.0107(6) 0.0112(6)
C33 0.0267(9) 0.0180(8) 0.0272(8) 0.0075(7) 0.0148(7) 0.0121(7)
C34 0.0336(10) 0.0200(8) 0.0255(9) 0.0065(7) 0.0178(8) 0.0126(8)
O35 0.0297(7) 0.0214(6) 0.0199(6) 0.0060(5) 0.0096(5) 0.0099(5)
C36 0.0361(11) 0.0229(9) 0.0219(8) 0.0103(7) 0.0123(8) 0.0112(8)
C37 0.0298(10) 0.0189(8) 0.0205(8) 0.0070(7) 0.0129(7) 0.0102(7)
C41 0.0197(9) 0.0184(8) 0.0223(8) -0.0015(7) 0.0108(7) 0.0015(7)
N42 0.0199(7) 0.0181(7) 0.0203(7) -0.0001(6) 0.0119(6) 0.0040(6)
C43 0.0254(9) 0.0208(9) 0.0254(9) 0.0054(7) 0.0138(7) 0.0060(7)
C44 0.0307(10) 0.0210(9) 0.0224(8) 0.0041(7) 0.0133(8) 0.0046(8)
O45 0.0371(8) 0.0280(7) 0.0250(6) 0.0069(5) 0.0197(6) 0.0117(6)
C46 0.0355(11) 0.0262(10) 0.0298(9) 0.0061(8) 0.0194(8) 0.0142(9)
C47 0.0245(9) 0.0240(9) 0.0279(9) 0.0057(7) 0.0161(8) 0.0083(8)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_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
Ca1 O11 2.2657(12) . ?
Ca1 N1 2.3061(14) . ?
Ca1 O11 2.3453(11) 2_556 ?
Ca1 N32 2.5517(14) 2_556 ?
Ca1 O35 2.6123(12) 2_556 ?
Ca1 C36 3.1194(18) 2_556 ?
Ca1 C12 3.2221(16) 2_556 ?
Ca1 C33 3.2352(17) 2_556 ?
Ca1 Si2 3.3331(6) . ?
Ca1 Si1 3.5474(6) . ?
Ca1 Ca1 3.5757(7) 2_556 ?
N1 Si2 1.6968(15) . ?
N1 Si1 1.6970(15) . ?
Si1 C3 1.878(2) . ?
Si1 C4 1.880(2) . ?
Si1 C2 1.8839(19) . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
Si2 C6 1.882(2) . ?
Si2 C7 1.8848(19) . ?
Si2 C5 1.886(2) . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
O11 C12 1.358(2) . ?
O11 Ca1 2.3453(11) 2_556 ?
C12 C13 1.410(2) . ?
C12 C17 1.415(2) . ?
C12 Ca1 3.2221(16) 2_556 ?
C13 C14 1.392(2) . ?
C13 C41 1.516(2) . ?
C14 C15 1.402(2) . ?
C14 H14 0.95 . ?
C15 C16 1.397(2) . ?
C15 C21A 1.530(2) . ?
C16 C17 1.394(2) . ?
C16 H16 0.95 . ?
C17 C31 1.509(2) . ?
C21A C24A 1.472(4) . ?
C21A C22A 1.577(4) . ?
C21A C23A 1.627(4) . ?
C22A H22A 0.98 . ?
C22A H22B 0.98 . ?
C22A H22C 0.98 . ?
C23A H23A 0.98 . ?
C23A H23B 0.98 . ?
C23A H23C 0.98 . ?
C24A H24A 0.98 . ?
C24A H24B 0.98 . ?
C24A H24C 0.98 . ?
C22B H22D 0.98 . ?
C22B H22E 0.98 . ?
C22B H22F 0.98 . ?
C23B H23D 0.98 . ?
C23B H23E 0.98 . ?
C23B H23F 0.98 . ?
C24B H24D 0.98 . ?
C24B H24E 0.98 . ?
C24B H24F 0.98 . ?
C31 N32 1.481(2) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
N32 C33 1.480(2) . ?
N32 C37 1.480(2) . ?
N32 Ca1 2.5518(14) 2_556 ?
C33 C34 1.537(2) . ?
C33 Ca1 3.2353(17) 2_556 ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C34 O35 1.440(2) . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
O35 C36 1.446(2) . ?
O35 Ca1 2.6123(12) 2_556 ?
C36 C37 1.542(2) . ?
C36 Ca1 3.1194(18) 2_556 ?
C36 H36A 0.99 . ?
C36 H36B 0.99 . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
C41 N42 1.465(2) . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
N42 C43 1.459(2) . ?
N42 C47 1.461(2) . ?
C43 C44 1.518(2) . ?
C43 H43A 0.99 . ?
C43 H43B 0.99 . ?
C44 O45 1.427(2) . ?
C44 H44A 0.99 . ?
C44 H44B 0.99 . ?
O45 C46 1.423(2) . ?
C46 C47 1.522(2) . ?
C46 H46A 0.99 . ?
C46 H46B 0.99 . ?
C47 H47A 0.99 . ?
C47 H47B 0.99 . ?

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
O11 Ca1 N1 118.89(5) . . ?
O11 Ca1 O11 78.32(4) . 2_556 ?
N1 Ca1 O11 116.81(5) . 2_556 ?
O11 Ca1 N32 111.87(4) . 2_556 ?
N1 Ca1 N32 128.88(5) . 2_556 ?
O11 Ca1 N32 78.09(4) 2_556 2_556 ?
O11 Ca1 O35 120.93(4) . 2_556 ?
N1 Ca1 O35 89.70(5) . 2_556 ?
O11 Ca1 O35 135.75(4) 2_556 2_556 ?
N32 Ca1 O35 58.01(4) 2_556 2_556 ?
O11 Ca1 C36 145.97(4) . 2_556 ?
N1 Ca1 C36 83.07(5) . 2_556 ?
O11 Ca1 C36 116.67(5) 2_556 2_556 ?
N32 Ca1 C36 49.46(5) 2_556 2_556 ?
O35 Ca1 C36 27.43(4) 2_556 2_556 ?
O11 Ca1 C12 99.27(4) . 2_556 ?
N1 Ca1 C12 110.86(5) . 2_556 ?
O11 Ca1 C12 21.74(4) 2_556 2_556 ?
N32 Ca1 C12 64.48(4) 2_556 2_556 ?
O35 Ca1 C12 118.18(4) 2_556 2_556 ?
C36 Ca1 C12 95.75(5) 2_556 2_556 ?
O11 Ca1 C33 95.90(4) . 2_556 ?
N1 Ca1 C33 135.98(5) . 2_556 ?
O11 Ca1 C33 94.80(4) 2_556 2_556 ?
N32 Ca1 C33 26.40(4) 2_556 2_556 ?
O35 Ca1 C33 47.47(4) 2_556 2_556 ?
C36 Ca1 C33 54.51(5) 2_556 2_556 ?
C12 Ca1 C33 86.96(4) 2_556 2_556 ?
O11 Ca1 Si2 103.37(3) . . ?
N1 Ca1 Si2 28.20(4) . . ?
O11 Ca1 Si2 140.66(3) 2_556 . ?
N32 Ca1 Si2 133.04(3) 2_556 . ?
O35 Ca1 Si2 77.69(3) 2_556 . ?
C36 Ca1 Si2 84.13(4) 2_556 . ?
C12 Ca1 Si2 138.97(3) 2_556 . ?
C33 Ca1 Si2 123.59(3) 2_556 . ?
O11 Ca1 Si1 125.75(3) . . ?
N1 Ca1 Si1 23.34(4) . . ?
O11 Ca1 Si1 95.05(3) 2_556 . ?
N32 Ca1 Si1 119.28(3) 2_556 . ?
O35 Ca1 Si1 101.27(3) 2_556 . ?
C36 Ca1 Si1 85.09(4) 2_556 . ?
C12 Ca1 Si1 87.52(3) 2_556 . ?
C33 Ca1 Si1 138.33(4) 2_556 . ?
Si2 Ca1 Si1 51.501(13) . . ?
O11 Ca1 Ca1 39.97(3) . 2_556 ?
N1 Ca1 Ca1 127.01(4) . 2_556 ?
O11 Ca1 Ca1 38.35(3) 2_556 2_556 ?
N32 Ca1 Ca1 95.78(3) 2_556 2_556 ?
O35 Ca1 Ca1 142.70(3) 2_556 2_556 ?
C36 Ca1 Ca1 145.04(4) 2_556 2_556 ?
C12 Ca1 Ca1 59.53(3) 2_556 2_556 ?
C33 Ca1 Ca1 96.89(3) 2_556 2_556 ?
Si2 Ca1 Ca1 130.827(17) . 2_556 ?
Si1 Ca1 Ca1 115.336(15) . 2_556 ?
Si2 N1 Si1 123.92(9) . . ?
Si2 N1 Ca1 111.85(7) . . ?
Si1 N1 Ca1 124.09(8) . . ?
N1 Si1 C3 110.05(8) . . ?
N1 Si1 C4 114.70(8) . . ?
C3 Si1 C4 105.07(11) . . ?
N1 Si1 C2 111.98(9) . . ?
C3 Si1 C2 108.17(9) . . ?
C4 Si1 C2 106.45(10) . . ?
C3 Si1 Ca1 82.62(7) . . ?
C4 Si1 Ca1 141.84(7) . . ?
C2 Si1 Ca1 106.28(7) . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 Si2 C6 114.37(9) . . ?
N1 Si2 C7 109.47(8) . . ?
C6 Si2 C7 105.80(10) . . ?
N1 Si2 C5 113.63(8) . . ?
C6 Si2 C5 107.46(10) . . ?
C7 Si2 C5 105.46(9) . . ?
C6 Si2 Ca1 122.98(8) . . ?
C7 Si2 Ca1 69.68(6) . . ?
C5 Si2 Ca1 128.98(7) . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C12 O11 Ca1 137.07(10) . . ?
C12 O11 Ca1 118.48(9) . 2_556 ?
Ca1 O11 Ca1 101.68(4) . 2_556 ?
O11 C12 C13 121.20(14) . . ?
O11 C12 C17 120.99(14) . . ?
C13 C12 C17 117.81(15) . . ?
C13 C12 Ca1 131.67(11) . 2_556 ?
C17 C12 Ca1 97.13(9) . 2_556 ?
C14 C13 C12 120.16(15) . . ?
C14 C13 C41 120.33(15) . . ?
C12 C13 C41 119.43(15) . . ?
C13 C14 C15 122.64(15) . . ?
C13 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
C16 C15 C14 116.44(15) . . ?
C16 C15 C21A 122.98(15) . . ?
C14 C15 C21A 120.57(15) . . ?
C17 C16 C15 122.51(15) . . ?
C17 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
C16 C17 C12 120.20(15) . . ?
C16 C17 C31 120.45(15) . . ?
C12 C17 C31 119.35(15) . . ?
C24A C21A C15 118.1(2) . . ?
C24A C21A C22A 108.1(3) . . ?
C15 C21A C22A 109.2(2) . . ?
C24A C21A C23A 106.2(3) . . ?
C15 C21A C23A 111.95(19) . . ?
C22A C21A C23A 101.9(3) . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
N32 C31 C17 111.68(13) . . ?
N32 C31 H31A 109.3 . . ?
C17 C31 H31A 109.3 . . ?
N32 C31 H31B 109.3 . . ?
C17 C31 H31B 109.3 . . ?
H31A C31 H31B 107.9 . . ?
C33 N32 C37 108.11(12) . . ?
C33 N32 C31 110.66(13) . . ?
C37 N32 C31 112.51(13) . . ?
C33 N32 Ca1 103.52(10) . 2_556 ?
C37 N32 Ca1 106.74(10) . 2_556 ?
C31 N32 Ca1 114.72(9) . 2_556 ?
N32 C33 C34 107.92(14) . . ?
N32 C33 Ca1 50.07(8) . 2_556 ?
C34 C33 Ca1 83.30(9) . 2_556 ?
N32 C33 H33A 110.1 . . ?
C34 C33 H33A 110.1 . . ?
Ca1 C33 H33A 79.4 2_556 . ?
N32 C33 H33B 110.1 . . ?
C34 C33 H33B 110.1 . . ?
Ca1 C33 H33B 159.8 2_556 . ?
H33A C33 H33B 108.4 . . ?
O35 C34 C33 108.82(13) . . ?
O35 C34 H34A 109.9 . . ?
C33 C34 H34A 109.9 . . ?
O35 C34 H34B 109.9 . . ?
C33 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
C34 O35 C36 108.32(14) . . ?
C34 O35 Ca1 111.61(9) . 2_556 ?
C36 O35 Ca1 96.21(9) . 2_556 ?
O35 C36 C37 109.70(14) . . ?
O35 C36 Ca1 56.36(8) . 2_556 ?
C37 C36 Ca1 82.66(9) . 2_556 ?
O35 C36 H36A 109.7 . . ?
C37 C36 H36A 109.7 . . ?
Ca1 C36 H36A 74.3 2_556 . ?
O35 C36 H36B 109.7 . . ?
C37 C36 H36B 109.7 . . ?
Ca1 C36 H36B 164.8 2_556 . ?
H36A C36 H36B 108.2 . . ?
N32 C37 C36 106.88(14) . . ?
N32 C37 H37A 110.3 . . ?
C36 C37 H37A 110.3 . . ?
N32 C37 H37B 110.3 . . ?
C36 C37 H37B 110.3 . . ?
H37A C37 H37B 108.6 . . ?
N42 C41 C13 112.95(14) . . ?
N42 C41 H41A 109 . . ?
C13 C41 H41A 109 . . ?
N42 C41 H41B 109 . . ?
C13 C41 H41B 109 . . ?
H41A C41 H41B 107.8 . . ?
C43 N42 C47 109.33(13) . . ?
C43 N42 C41 112.18(14) . . ?
C47 N42 C41 110.80(13) . . ?
N42 C43 C44 109.75(15) . . ?
N42 C43 H43A 109.7 . . ?
C44 C43 H43A 109.7 . . ?
N42 C43 H43B 109.7 . . ?
C44 C43 H43B 109.7 . . ?
H43A C43 H43B 108.2 . . ?
O45 C44 C43 111.05(15) . . ?
O45 C44 H44A 109.4 . . ?
C43 C44 H44A 109.4 . . ?
O45 C44 H44B 109.4 . . ?
C43 C44 H44B 109.4 . . ?
H44A C44 H44B 108 . . ?
C46 O45 C44 109.45(13) . . ?
O45 C46 C47 111.84(16) . . ?
O45 C46 H46A 109.2 . . ?
C47 C46 H46A 109.2 . . ?
O45 C46 H46B 109.2 . . ?
C47 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?
N42 C47 C46 109.61(15) . . ?
N42 C47 H47A 109.7 . . ?
C46 C47 H47A 109.7 . . ?
N42 C47 H47B 109.7 . . ?
C46 C47 H47B 109.7 . . ?
H47A C47 H47B 108.2 . . ?

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
O11 Ca1 N1 Si2 61.93(9) . . . . ?
O11 Ca1 N1 Si2 153.06(6) 2_556 . . . ?
N32 Ca1 N1 Si2 -110.59(8) 2_556 . . . ?
O35 Ca1 N1 Si2 -63.81(8) 2_556 . . . ?
C36 Ca1 N1 Si2 -90.50(8) 2_556 . . . ?
C12 Ca1 N1 Si2 175.97(7) 2_556 . . . ?
C33 Ca1 N1 Si2 -75.81(10) 2_556 . . . ?
Si1 Ca1 N1 Si2 175.83(16) . . . . ?
Ca1 Ca1 N1 Si2 109.07(7) 2_556 . . . ?
O11 Ca1 N1 Si1 -113.90(9) . . . . ?
O11 Ca1 N1 Si1 -22.77(11) 2_556 . . . ?
N32 Ca1 N1 Si1 73.57(11) 2_556 . . . ?
O35 Ca1 N1 Si1 120.35(9) 2_556 . . . ?
C36 Ca1 N1 Si1 93.67(10) 2_556 . . . ?
C12 Ca1 N1 Si1 0.13(11) 2_556 . . . ?
C33 Ca1 N1 Si1 108.35(9) 2_556 . . . ?
Si2 Ca1 N1 Si1 -175.83(16) . . . . ?
Ca1 Ca1 N1 Si1 -66.77(11) 2_556 . . . ?
Si2 N1 Si1 C3 150.28(11) . . . . ?
Ca1 N1 Si1 C3 -34.38(12) . . . . ?
Si2 N1 Si1 C4 32.08(15) . . . . ?
Ca1 N1 Si1 C4 -152.58(11) . . . . ?
Si2 N1 Si1 C2 -89.38(12) . . . . ?
Ca1 N1 Si1 C2 85.96(11) . . . . ?
Si2 N1 Si1 Ca1 -175.34(18) . . . . ?
O11 Ca1 Si1 N1 80.47(10) . . . . ?
O11 Ca1 Si1 N1 159.71(10) 2_556 . . . ?
N32 Ca1 Si1 N1 -121.12(10) 2_556 . . . ?
O35 Ca1 Si1 N1 -61.63(10) 2_556 . . . ?
C36 Ca1 Si1 N1 -83.89(10) 2_556 . . . ?
C12 Ca1 Si1 N1 -179.87(10) 2_556 . . . ?
C33 Ca1 Si1 N1 -97.25(11) 2_556 . . . ?
Si2 Ca1 Si1 N1 2.51(10) . . . . ?
Ca1 Ca1 Si1 N1 125.72(10) 2_556 . . . ?
O11 Ca1 Si1 C3 -131.87(8) . . . . ?
N1 Ca1 Si1 C3 147.66(12) . . . . ?
O11 Ca1 Si1 C3 -52.63(7) 2_556 . . . ?
N32 Ca1 Si1 C3 26.54(8) 2_556 . . . ?
O35 Ca1 Si1 C3 86.03(7) 2_556 . . . ?
C36 Ca1 Si1 C3 63.77(8) 2_556 . . . ?
C12 Ca1 Si1 C3 -32.22(7) 2_556 . . . ?
C33 Ca1 Si1 C3 50.40(8) 2_556 . . . ?
Si2 Ca1 Si1 C3 150.17(7) . . . . ?
Ca1 Ca1 Si1 C3 -86.62(7) 2_556 . . . ?
O11 Ca1 Si1 C4 123.10(14) . . . . ?
N1 Ca1 Si1 C4 42.63(16) . . . . ?
O11 Ca1 Si1 C4 -157.66(14) 2_556 . . . ?
N32 Ca1 Si1 C4 -78.49(14) 2_556 . . . ?
O35 Ca1 Si1 C4 -19.00(14) 2_556 . . . ?
C36 Ca1 Si1 C4 -41.26(14) 2_556 . . . ?
C12 Ca1 Si1 C4 -137.25(14) 2_556 . . . ?
C33 Ca1 Si1 C4 -54.63(14) 2_556 . . . ?
Si2 Ca1 Si1 C4 45.14(13) . . . . ?
Ca1 Ca1 Si1 C4 168.35(13) 2_556 . . . ?
O11 Ca1 Si1 C2 -25.03(8) . . . . ?
N1 Ca1 Si1 C2 -105.50(12) . . . . ?
O11 Ca1 Si1 C2 54.21(8) 2_556 . . . ?
N32 Ca1 Si1 C2 133.38(8) 2_556 . . . ?
O35 Ca1 Si1 C2 -167.13(8) 2_556 . . . ?
C36 Ca1 Si1 C2 170.61(8) 2_556 . . . ?
C12 Ca1 Si1 C2 74.62(8) 2_556 . . . ?
C33 Ca1 Si1 C2 157.24(8) 2_556 . . . ?
Si2 Ca1 Si1 C2 -102.99(7) . . . . ?
Ca1 Ca1 Si1 C2 20.22(7) 2_556 . . . ?
Si1 N1 Si2 C6 -71.21(13) . . . . ?
Ca1 N1 Si2 C6 112.95(10) . . . . ?
Si1 N1 Si2 C7 170.30(11) . . . . ?
Ca1 N1 Si2 C7 -5.54(11) . . . . ?
Si1 N1 Si2 C5 52.69(14) . . . . ?
Ca1 N1 Si2 C5 -123.15(9) . . . . ?
Si1 N1 Si2 Ca1 175.84(16) . . . . ?
O11 Ca1 Si2 N1 -127.44(9) . . . . ?
O11 Ca1 Si2 N1 -39.64(10) 2_556 . . . ?
N32 Ca1 Si2 N1 94.34(9) 2_556 . . . ?
O35 Ca1 Si2 N1 113.30(9) 2_556 . . . ?
C36 Ca1 Si2 N1 86.27(9) 2_556 . . . ?
C12 Ca1 Si2 N1 -5.74(9) 2_556 . . . ?
C33 Ca1 Si2 N1 126.02(9) 2_556 . . . ?
Si1 Ca1 Si2 N1 -2.11(8) . . . . ?
Ca1 Ca1 Si2 N1 -94.13(8) 2_556 . . . ?
O11 Ca1 Si2 C6 143.06(9) . . . . ?
N1 Ca1 Si2 C6 -89.50(12) . . . . ?
O11 Ca1 Si2 C6 -129.14(10) 2_556 . . . ?
N32 Ca1 Si2 C6 4.84(10) 2_556 . . . ?
O35 Ca1 Si2 C6 23.80(9) 2_556 . . . ?
C36 Ca1 Si2 C6 -3.23(9) 2_556 . . . ?
C12 Ca1 Si2 C6 -95.25(10) 2_556 . . . ?
C33 Ca1 Si2 C6 36.52(10) 2_556 . . . ?
Si1 Ca1 Si2 C6 -91.61(9) . . . . ?
Ca1 Ca1 Si2 C6 176.36(9) 2_556 . . . ?
O11 Ca1 Si2 C7 46.99(8) . . . . ?
N1 Ca1 Si2 C7 174.43(11) . . . . ?
O11 Ca1 Si2 C7 134.79(9) 2_556 . . . ?
N32 Ca1 Si2 C7 -91.23(9) 2_556 . . . ?
O35 Ca1 Si2 C7 -72.27(8) 2_556 . . . ?
C36 Ca1 Si2 C7 -99.30(8) 2_556 . . . ?
C12 Ca1 Si2 C7 168.68(9) 2_556 . . . ?
C33 Ca1 Si2 C7 -59.55(8) 2_556 . . . ?
Si1 Ca1 Si2 C7 172.32(7) . . . . ?
Ca1 Ca1 Si2 C7 80.29(8) 2_556 . . . ?
O11 Ca1 Si2 C5 -46.80(9) . . . . ?
N1 Ca1 Si2 C5 80.63(12) . . . . ?
O11 Ca1 Si2 C5 41.00(10) 2_556 . . . ?
N32 Ca1 Si2 C5 174.97(9) 2_556 . . . ?
O35 Ca1 Si2 C5 -166.07(9) 2_556 . . . ?
C36 Ca1 Si2 C5 166.91(9) 2_556 . . . ?
C12 Ca1 Si2 C5 74.89(10) 2_556 . . . ?
C33 Ca1 Si2 C5 -153.35(9) 2_556 . . . ?
Si1 Ca1 Si2 C5 78.53(9) . . . . ?
Ca1 Ca1 Si2 C5 -13.50(9) 2_556 . . . ?
N1 Ca1 O11 C12 -45.25(15) . . . . ?
O11 Ca1 O11 C12 -159.57(16) 2_556 . . . ?
N32 Ca1 O11 C12 128.49(14) 2_556 . . . ?
O35 Ca1 O11 C12 63.64(15) 2_556 . . . ?
C36 Ca1 O11 C12 79.57(17) 2_556 . . . ?
C12 Ca1 O11 C12 -165.40(12) 2_556 . . . ?
C33 Ca1 O11 C12 106.73(14) 2_556 . . . ?
Si2 Ca1 O11 C12 -19.87(14) . . . . ?
Si1 Ca1 O11 C12 -71.75(14) . . . . ?
Ca1 Ca1 O11 C12 -159.57(16) 2_556 . . . ?
N1 Ca1 O11 Ca1 114.32(5) . . . 2_556 ?
O11 Ca1 O11 Ca1 0 2_556 . . 2_556 ?
N32 Ca1 O11 Ca1 -71.94(5) 2_556 . . 2_556 ?
O35 Ca1 O11 Ca1 -136.79(4) 2_556 . . 2_556 ?
C36 Ca1 O11 Ca1 -120.86(8) 2_556 . . 2_556 ?
C12 Ca1 O11 Ca1 -5.83(5) 2_556 . . 2_556 ?
C33 Ca1 O11 Ca1 -93.70(5) 2_556 . . 2_556 ?
Si2 Ca1 O11 Ca1 139.70(3) . . . 2_556 ?
Si1 Ca1 O11 Ca1 87.82(4) . . . 2_556 ?
Ca1 O11 C12 C13 -83.7(2) . . . . ?
Ca1 O11 C12 C13 119.17(14) 2_556 . . . ?
Ca1 O11 C12 C17 96.79(17) . . . . ?
Ca1 O11 C12 C17 -60.33(18) 2_556 . . . ?
Ca1 O11 C12 Ca1 157.11(18) . . . 2_556 ?
O11 C12 C13 C14 -174.47(15) . . . . ?
C17 C12 C13 C14 5.0(2) . . . . ?
Ca1 C12 C13 C14 -126.07(15) 2_556 . . . ?
O11 C12 C13 C41 2.2(2) . . . . ?
C17 C12 C13 C41 -178.24(15) . . . . ?
Ca1 C12 C13 C41 50.7(2) 2_556 . . . ?
C12 C13 C14 C15 -1.4(3) . . . . ?
C41 C13 C14 C15 -178.09(16) . . . . ?
C13 C14 C15 C16 -2.6(2) . . . . ?
C13 C14 C15 C21A 176.02(16) . . . . ?
C14 C15 C16 C17 2.9(2) . . . . ?
C21A C15 C16 C17 -175.66(16) . . . . ?
C15 C16 C17 C12 0.7(3) . . . . ?
C15 C16 C17 C31 179.63(15) . . . . ?
O11 C12 C17 C16 174.79(15) . . . . ?
C13 C12 C17 C16 -4.7(2) . . . . ?
Ca1 C12 C17 C16 140.72(13) 2_556 . . . ?
O11 C12 C17 C31 -4.1(2) . . . . ?
C13 C12 C17 C31 176.37(15) . . . . ?
Ca1 C12 C17 C31 -38.19(16) 2_556 . . . ?
C16 C15 C21A C24A 5.4(3) . . . . ?
C14 C15 C21A C24A -173.1(3) . . . . ?
C16 C15 C21A C22A -118.6(3) . . . . ?
C14 C15 C21A C22A 62.9(3) . . . . ?
C16 C15 C21A C23A 129.3(2) . . . . ?
C14 C15 C21A C23A -49.3(3) . . . . ?
C16 C17 C31 N32 -109.07(17) . . . . ?
C12 C17 C31 N32 69.8(2) . . . . ?
C17 C31 N32 C33 -174.40(14) . . . . ?
C17 C31 N32 C37 64.54(17) . . . . ?
C17 C31 N32 Ca1 -57.73(16) . . . 2_556 ?
C37 N32 C33 C34 -48.48(17) . . . . ?
C31 N32 C33 C34 -172.11(14) . . . . ?
Ca1 N32 C33 C34 64.50(13) 2_556 . . . ?
C37 N32 C33 Ca1 -112.97(13) . . . 2_556 ?
C31 N32 C33 Ca1 123.40(13) . . . 2_556 ?
N32 C33 C34 O35 -20.08(19) . . . . ?
Ca1 C33 C34 O35 24.10(12) 2_556 . . . ?
C33 C34 O35 C36 72.00(16) . . . . ?
C33 C34 O35 Ca1 -32.70(16) . . . 2_556 ?
C34 O35 C36 C37 -48.89(17) . . . . ?
Ca1 O35 C36 C37 66.35(13) 2_556 . . . ?
C34 O35 C36 Ca1 -115.23(11) . . . 2_556 ?
C33 N32 C37 C36 70.62(16) . . . . ?
C31 N32 C37 C36 -166.87(13) . . . . ?
Ca1 N32 C37 C36 -40.19(13) 2_556 . . . ?
O35 C36 C37 N32 -19.61(18) . . . . ?
Ca1 C36 C37 N32 30.64(10) 2_556 . . . ?
C14 C13 C41 N42 -20.2(2) . . . . ?
C12 C13 C41 N42 163.06(16) . . . . ?
C13 C41 N42 C43 -75.65(19) . . . . ?
C13 C41 N42 C47 161.86(16) . . . . ?
C47 N42 C43 C44 -58.00(18) . . . . ?
C41 N42 C43 C44 178.67(14) . . . . ?
N42 C43 C44 O45 59.49(19) . . . . ?
C43 C44 O45 C46 -58.82(19) . . . . ?
C44 O45 C46 C47 58.29(19) . . . . ?
C43 N42 C47 C46 56.94(19) . . . . ?
C41 N42 C47 C46 -178.92(16) . . . . ?
O45 C46 C47 N42 -57.9(2) . . . . ?