# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2040336'
loop_
_audit_author_name
_audit_author_address
'Helena Butkiewicz'
;Insitute of Physical Chemistry Polish Academy of Sciences
Poland
;
_audit_update_record             
;
2020-10-23 deposited with the CCDC.	2020-12-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT043_shelx               
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      15.11 Check 
RESPONSE: Structure model is disordered and because of that it was not possible to
locate part of hydrogen atoms from difference map.
;
_vrf_PLAT097_shelx               
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.17 eA-3  
RESPONSE: This peak is located near the disordered ethanol molecule. Further division
into subsequent positions of this molecule does not affect the quality of the used model.
;
_vrf_PLAT201_shelx               
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          7 Report
RESPONSE: These atoms are part of disordered carboxyl groups and are modelled 
isotropically.
;
_vrf_PLAT220_shelx               
;
PROBLEM: NonSolvent Resd 1  O   Ueq(max) / Ueq(min) Range        9.2 Ratio 
RESPONSE: Some parts of the structure are disordered and restraints were applied to atoms. 
Several of the atoms were still not ideally shaped, however, this
does not indicate an incorrect atom-type assignment.
;
_vrf_PLAT234_shelx               
;
PROBLEM: Large Hirshfeld Difference O5E      --C11E     .       0.29 Ang.  
RESPONSE: Some parts of the structure are disordered and restraints were applied to atoms. 
Several of the atoms were still not ideally shaped, however, this
does not indicate an incorrect atom-type assignment.
;
_vrf_PLAT260_shelx               
;
PROBLEM: Large Average Ueq of Residue Including       O2W      0.313 Check 
RESPONSE: Some parts of the structure are disordered and restraints were applied to atoms. 
Several of the atoms were still not ideally shaped, however, this
does not indicate an incorrect atom-type assignment.
;
_vrf_PLAT430_shelx               
;
PROBLEM: Short Inter D...A Contact  O2C      ..O6C      .       2.67 Ang.  
RESPONSE: The distance between oxygen atoms corresponds to the length of hydrogen bond 
but because of disordered model of the structure it was not possible to locate positions
of hydrogen atoms.
;
# end Validation Reply Form 
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C55 H49 O30, 0.5(C24 H22 N2), 2(C2 H6 0), 3(H2 O)'
_chemical_formula_sum            'C71 H78 N O35'
_chemical_formula_weight         1505.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9186(5)
_cell_length_b                   13.6147(6)
_cell_length_c                   21.7390(8)
_cell_angle_alpha                89.925(3)
_cell_angle_beta                 81.101(3)
_cell_angle_gamma                76.021(3)
_cell_volume                     3663.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11345
_cell_measurement_theta_min      3.3410
_cell_measurement_theta_max      69.6400

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_F_000             1582
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.942
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.62261
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.194
_oxdiff_exptl_absorpt_empirical_full_max 1.997
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2974
_diffrn_reflns_number            29147
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.348
_diffrn_reflns_theta_max         69.710
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             13627
_reflns_number_gt                10952
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1617P)²+5.5149P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13627
_refine_ls_number_parameters     1132
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.1200
_refine_ls_R_factor_gt           0.1055
_refine_ls_wR_factor_ref         0.2965
_refine_ls_wR_factor_gt          0.2839
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.000
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C10D C -0.0655(3) 0.6470(3) 0.3754(3) 0.0697(12) Uani 1 1 d . . . . .
H10K H -0.0971 0.6694 0.4190 0.084 Uiso 0.62(2) 1 calc R U P A 1
H10L H -0.1233 0.6333 0.3541 0.084 Uiso 0.62(2) 1 calc R U P A 1
H10I H -0.0723 0.6875 0.4142 0.084 Uiso 0.38(2) 1 calc R U P A 2
H10J H -0.1349 0.6286 0.3745 0.084 Uiso 0.38(2) 1 calc R U P A 2
O6D O 0.0591(11) 0.6804(7) 0.2982(7) 0.116(5) Uani 0.62(2) 1 d . . P A 1
O5D O -0.0614(7) 0.8144(5) 0.3488(7) 0.085(3) Uani 0.62(2) 1 d . . P A 1
C11D C -0.0227(8) 0.7240(8) 0.3447(6) 0.076(3) Uiso 0.62(2) 1 d . . P A 1
O6DL O 0.0116(17) 0.6666(8) 0.2629(9) 0.100(6) Uani 0.38(2) 1 d . . P A 2
O5DL O -0.0762(12) 0.8039(9) 0.3167(10) 0.086(4) Uani 0.38(2) 1 d . . P A 2
C11L C -0.0391(11) 0.7144(7) 0.3148(9) 0.063(5) Uani 0.38(2) 1 d . . P A 2
C8D C 0.0347(3) 0.1545(3) 0.5196(3) 0.0741(14) Uani 1 1 d . . . . .
H8D1 H 0.0901 0.1674 0.5432 0.089 Uiso 0.44(3) 1 calc R U P B 1
H8D2 H 0.0694 0.1329 0.4763 0.089 Uiso 0.44(3) 1 calc R U P B 1
H8D3 H 0.1026 0.1733 0.5240 0.089 Uiso 0.56(3) 1 calc R U P B 2
H8D4 H 0.0460 0.1152 0.4798 0.089 Uiso 0.56(3) 1 calc R U P B 2
C10E C 0.0858(7) 0.5058(6) 0.1549(5) 0.149(4) Uani 1 1 d D . . . .
H10E H 0.1558 0.5233 0.1419 0.179 Uiso 0.308(6) 1 calc R U P C 1
H10F H 0.0653 0.5246 0.1999 0.179 Uiso 0.308(6) 1 calc R U P C 1
H10G H 0.1487 0.5309 0.1624 0.179 Uiso 0.692(6) 1 calc R U P C 2
H10H H 0.0243 0.5334 0.1884 0.179 Uiso 0.692(6) 1 calc R U P C 2
O3D O -0.1072(7) 0.0938(6) 0.5721(8) 0.059(3) Uani 0.44(3) 1 d . . P B 1
O2D O 0.0610(6) -0.0065(5) 0.5515(9) 0.052(3) Uani 0.44(3) 1 d . . P B 1
C9D C -0.0136(9) 0.0786(7) 0.5483(9) 0.047(3) Uani 0.44(3) 1 d . . P B 1
O3DL O -0.0892(7) 0.1034(6) 0.6077(9) 0.076(4) Uani 0.56(3) 1 d . . P B 2
O2DL O 0.0749(9) 0.0060(7) 0.5833(7) 0.077(3) Uani 0.56(3) 1 d . . P B 2
C9DL C 0.0002(9) 0.0871(8) 0.5781(8) 0.061(3) Uani 0.56(3) 1 d . . P B 2
O3W O -0.4265(11) 0.4235(10) -0.0904(5) 0.150(4) Uani 0.5 1 d . . P . .
C8A C 0.1050(4) -0.0703(4) 0.2110(3) 0.0903(16) Uani 1 1 d . . . . .
H8A1 H 0.0311 -0.0531 0.2352 0.108 Uiso 0.692(6) 1 calc R U P C 1
H8A2 H 0.1562 -0.0910 0.2408 0.108 Uiso 0.692(6) 1 calc R U P C 1
H8A3 H 0.0519 -0.0952 0.1909 0.108 Uiso 0.308(6) 1 calc R U P C 2
H8A4 H 0.0751 -0.0550 0.2556 0.108 Uiso 0.308(6) 1 calc R U P C 2
C6X C 0.3032(14) 0.1732(13) -0.0280(7) 0.129(6) Uani 0.5 1 d . . P D 1
H6X1 H 0.2723 0.2470 -0.0210 0.155 Uiso 0.5 1 calc R U P D 1
H6X2 H 0.3513 0.1502 0.0032 0.155 Uiso 0.5 1 calc R U P D 1
N1X N 0.2150(6) 0.1198(6) -0.0204(3) 0.095(3) Uani 0.5 1 d G . P D 1
C1X C 0.1203(7) 0.1608(5) -0.0439(3) 0.099(4) Uani 0.5 1 d G . P D 1
H1X H 0.1130 0.2219 -0.0657 0.119 Uiso 0.5 1 calc R U P D 1
C2X C 0.0362(5) 0.1123(7) -0.0354(4) 0.105(4) Uani 0.5 1 d G . P D 1
H2X H -0.0285 0.1404 -0.0514 0.127 Uiso 0.5 1 calc R U P D 1
C3X C 0.0469(6) 0.0229(7) -0.0034(3) 0.081(8) Uani 0.5 1 d G . P D 1
C4X C 0.1416(7) -0.0181(5) 0.0201(3) 0.087(3) Uani 0.5 1 d G . P D 1
H4X H 0.1489 -0.0793 0.0420 0.104 Uiso 0.5 1 calc R U P D 1
C5X C 0.2257(5) 0.0303(6) 0.0116(3) 0.072(3) Uani 0.5 1 d G . P D 1
H5X H 0.2904 0.0023 0.0276 0.086 Uiso 0.5 1 calc R U P D 1
C7X C 0.3656(9) 0.1527(8) -0.0909(4) 0.119(5) Uani 0.5 1 d G . P D 1
C8X C 0.3812(11) 0.2315(7) -0.1291(5) 0.191(10) Uani 0.5 1 d G . P D 1
H8X H 0.3470 0.2996 -0.1157 0.229 Uiso 0.5 1 calc R U P D 1
C9X C 0.4467(13) 0.2107(9) -0.1869(5) 0.213(13) Uani 0.5 1 d G . P D 1
H9X H 0.4574 0.2646 -0.2130 0.255 Uiso 0.5 1 calc R U P D 1
C10X C 0.4967(10) 0.1111(10) -0.2065(4) 0.139(6) Uani 0.5 1 d G . P D 1
H10X H 0.5415 0.0968 -0.2460 0.166 Uiso 0.5 1 calc R U P D 1
C11X C 0.4811(8) 0.0322(7) -0.1683(4) 0.132(6) Uani 0.5 1 d G . P D 1
H11X H 0.5152 -0.0359 -0.1817 0.158 Uiso 0.5 1 calc R U P D 1
C12X C 0.4156(9) 0.0531(7) -0.1105(4) 0.138(7) Uani 0.5 1 d G . P D 1
H12X H 0.4049 -0.0008 -0.0844 0.166 Uiso 0.5 1 calc R U P D 1
O5EK O 0.0059(15) 0.5289(12) 0.0796(7) 0.079(5) Uani 0.308(6) 1 d . . P C 1
O6EK O -0.0252(15) 0.6747(8) 0.1292(6) 0.113(6) Uani 0.308(6) 1 d . . P C 1
C11K C 0.0071(15) 0.5806(12) 0.1244(8) 0.069(4) Uani 0.308(6) 1 d . . P C 1
O2WK O 0.1347(9) 0.3941(9) -0.0020(5) 0.072(3) Uani 0.308(6) 1 d . . P C 1
O3AK O 0.1717(15) -0.1572(14) 0.1190(9) 0.134(6) Uiso 0.308(6) 1 d . . P C 1
O2AK O 0.0847(17) -0.2419(15) 0.1830(9) 0.138(6) Uiso 0.308(6) 1 d . . P C 1
C9AK C 0.115(2) -0.157(2) 0.1690(13) 0.119(8) Uiso 0.308(6) 1 d . . P C 1
O4W O -0.0170(17) 0.7708(12) 0.1537(7) 0.203(7) Uani 0.5 1 d . . P E 2
C9A C 0.2071(7) -0.1472(6) 0.2044(4) 0.083(2) Uani 0.692(6) 1 d . . P C 2
O2A O 0.1944(5) -0.2289(4) 0.2312(3) 0.111(2) Uani 0.692(6) 1 d . . P C 2
O3A O 0.2917(6) -0.1327(7) 0.1796(6) 0.181(5) Uani 0.692(6) 1 d . . P C 2
C11E C 0.0561(19) 0.5351(18) 0.0912(7) 0.155(9) Uani 0.692(6) 1 d D . P C 2
O5E O 0.0405(10) 0.4685(8) 0.0481(5) 0.153(4) Uani 0.692(6) 1 d . . P C 2
O6E O 0.0266(9) 0.6265(7) 0.0805(4) 0.186(5) Uani 0.692(6) 1 d . . P C 2
O2W O 0.1946(15) 0.3085(18) -0.0281(9) 0.312(10) Uani 0.692(6) 1 d . . P C 2
C6Y C 0.3666(19) -0.0429(19) 0.0331(11) 0.089(6) Uiso 0.25 1 d . . P F 2
H6Y1 H 0.3897 0.0214 0.0308 0.107 Uiso 0.25 1 calc R U P F 2
H6Y2 H 0.3720 -0.0690 0.0753 0.107 Uiso 0.25 1 calc R U P F 2
C7Y C 0.4383(12) -0.1167(11) -0.0135(5) 0.074(5) Uiso 0.25 1 d G . P F 2
C8Y C 0.4752(11) -0.0894(8) -0.0730(6) 0.072(5) Uiso 0.25 1 d G . P F 2
H8Y H 0.4559 -0.0207 -0.0842 0.087 Uiso 0.25 1 calc R U P F 2
C9Y C 0.5404(11) -0.1626(11) -0.1161(5) 0.060(4) Uiso 0.25 1 d G . P F 2
H9Y H 0.5656 -0.1440 -0.1567 0.072 Uiso 0.25 1 calc R U P F 2
C10Y C 0.5686(12) -0.2632(10) -0.0996(7) 0.069(4) Uiso 0.25 1 d G . P F 2
H10Y H 0.6132 -0.3132 -0.1290 0.083 Uiso 0.25 1 calc R U P F 2
C11Y C 0.5318(16) -0.2905(8) -0.0401(9) 0.160(15) Uiso 0.25 1 d G . P F 2
H11Y H 0.5511 -0.3592 -0.0289 0.192 Uiso 0.25 1 calc R U P F 2
C12Y C 0.4666(15) -0.2172(13) 0.0030(6) 0.095(6) Uiso 0.25 1 d G . P F 2
H12Y H 0.4414 -0.2359 0.0436 0.114 Uiso 0.25 1 calc R U P F 2
N1Y N 0.2488(8) -0.0230(10) 0.0221(6) 0.060(4) Uiso 0.25 1 d G . P F 2
C1Y C 0.2085(11) 0.0648(10) -0.0081(7) 0.071(6) Uiso 0.25 1 d G . P F 2
H1Y H 0.2525 0.1106 -0.0196 0.085 Uiso 0.25 1 calc R U P F 2
C2Y C 0.1037(12) 0.0855(11) -0.0214(8) 0.087(6) Uiso 0.25 1 d G . P F 2
H2Y H 0.0761 0.1455 -0.0420 0.104 Uiso 0.25 1 calc R U P F 2
C3Y C 0.0393(9) 0.0184(15) -0.0045(10) 0.091(16) Uiso 0.25 1 d G . P F 2
C4Y C 0.0796(12) -0.0693(14) 0.0256(10) 0.098(11) Uiso 0.25 1 d G . P F 2
H4Y H 0.0356 -0.1151 0.0371 0.117 Uiso 0.25 1 calc R U P F 2
C5Y C 0.1844(12) -0.0900(10) 0.0389(8) 0.113(8) Uiso 0.25 1 d G . P F 2
H5Y H 0.2120 -0.1500 0.0595 0.135 Uiso 0.25 1 calc R U P F 2
C6Z C 0.4006(12) -0.118(3) 0.0544(8) 0.145(12) Uiso 0.25 1 d D . P G 3
H6Z1 H 0.4097 -0.1683 0.0875 0.174 Uiso 0.25 1 calc R U P G 3
H6Z2 H 0.4193 -0.0559 0.0675 0.174 Uiso 0.25 1 calc R U P G 3
N1Z N 0.2895(12) -0.0964(18) 0.0380(11) 0.131(8) Uiso 0.25 1 d DG . P G 3
C1Z C 0.2445(15) -0.0038(16) 0.0142(11) 0.26(4) Uiso 0.25 1 d G . P G 3
H1Z H 0.2866 0.0443 0.0050 0.317 Uiso 0.25 1 calc R U P G 3
C2Z C 0.1379(15) 0.0185(12) 0.0040(9) 0.067(5) Uiso 0.25 1 d G . P G 3
H2Z H 0.1071 0.0818 -0.0122 0.081 Uiso 0.25 1 calc R U P G 3
C3Z C 0.0763(11) -0.0519(15) 0.0175(10) 0.088(10) Uiso 0.25 1 d G . P G 3
C4Z C 0.1213(16) -0.1446(14) 0.0412(11) 0.115(8) Uiso 0.25 1 d G . P G 3
H4Z H 0.0793 -0.1926 0.0504 0.137 Uiso 0.25 1 calc R U P G 3
C5Z C 0.2280(17) -0.1668(13) 0.0514(10) 0.148(12) Uiso 0.25 1 d G . P G 3
H5Z H 0.2588 -0.2301 0.0677 0.178 Uiso 0.25 1 calc R U P G 3
C8Z C 0.469(2) -0.0950(12) -0.0561(10) 0.31(4) Uiso 0.25 1 d G . P G 3
H8Z H 0.4339 -0.0253 -0.0492 0.375 Uiso 0.25 1 calc R U P G 3
C9Z C 0.526(2) -0.1307(16) -0.1148(9) 0.146(15) Uiso 0.25 1 d G . P G 3
H9Z H 0.5284 -0.0854 -0.1479 0.175 Uiso 0.25 1 calc R U P G 3
C10Z C 0.5775(17) -0.2327(17) -0.1249(7) 0.101(7) Uiso 0.25 1 d G . P G 3
H10Z H 0.6158 -0.2570 -0.1650 0.122 Uiso 0.25 1 calc R U P G 3
C11Z C 0.5734(16) -0.2990(12) -0.0764(10) 0.090(6) Uiso 0.25 1 d G . P G 3
H11Z H 0.6089 -0.3687 -0.0834 0.108 Uiso 0.25 1 calc R U P G 3
C12Z C 0.5172(19) -0.2633(15) -0.0178(8) 0.22(3) Uiso 0.25 1 d G . P G 3
H12Z H 0.5144 -0.3086 0.0153 0.267 Uiso 0.25 1 calc R U P G 3
C7Z C 0.4653(17) -0.1613(17) -0.0076(7) 0.086(6) Uiso 0.25 1 d DG . P G 3
C8B C -0.2851(5) -0.0776(3) 0.2832(2) 0.0833(15) Uani 1 1 d . . . . .
H8B1 H -0.3614 -0.0819 0.2895 0.100 Uiso 0.440(10) 1 calc R U P H 1
H8B2 H -0.2659 -0.0622 0.3239 0.100 Uiso 0.440(10) 1 calc R U P H 1
H8B3 H -0.3579 -0.0537 0.3082 0.100 Uiso 0.560(10) 1 calc R U P H 2
H8B4 H -0.2317 -0.0844 0.3121 0.100 Uiso 0.560(10) 1 calc R U P H 2
O2B O -0.2230(8) -0.2603(6) 0.2749(4) 0.080(3) Uiso 0.440(10) 1 d . . P H 1
C9B C -0.2069(9) -0.1799(7) 0.2519(5) 0.061(3) Uiso 0.440(10) 1 d . . P H 1
O3B O -0.1305(8) -0.1784(7) 0.2036(4) 0.091(3) Uiso 0.440(10) 1 d . . P H 1
O3BK O -0.2171(12) -0.1946(10) 0.1988(6) 0.166(5) Uiso 0.560(10) 1 d D . P H 2
O2BK O -0.2862(11) -0.2522(8) 0.2958(6) 0.137(4) Uiso 0.560(10) 1 d . . P H 2
C9BK C -0.2761(13) -0.1828(11) 0.2538(6) 0.119(4) Uiso 0.560(10) 1 d D . P H 2
O1H O -0.0264(15) 0.1279(13) 0.3285(8) 0.232(7) Uiso 0.597(8) 1 d D . P I 1
H1H H 0.0201 0.1348 0.3501 0.348 Uiso 0.597(8) 1 calc R U P I 1
C1H C -0.1170(17) 0.2154(16) 0.3387(11) 0.194(8) Uiso 0.597(8) 1 d D . P I 1
H1H1 H -0.1251 0.2457 0.3811 0.232 Uiso 0.597(8) 1 calc R U P I 1
H1H2 H -0.1847 0.1963 0.3340 0.232 Uiso 0.597(8) 1 calc R U P I 1
C2H C -0.093(3) 0.289(2) 0.290(2) 0.44(3) Uiso 0.597(8) 1 d D . P I 1
H2H1 H -0.1085 0.2683 0.2503 0.659 Uiso 0.597(8) 1 calc R U P I 1
H2H2 H -0.0162 0.2894 0.2860 0.659 Uiso 0.597(8) 1 calc R U P I 1
H2H3 H -0.1374 0.3569 0.3030 0.659 Uiso 0.597(8) 1 calc R U P I 1
C2I C -0.3210(15) 0.5635(16) 0.2567(10) 0.179(7) Uiso 0.597(8) 1 d D . P I 1
H2I1 H -0.3761 0.5545 0.2324 0.269 Uiso 0.597(8) 1 calc R U P I 1
H2I2 H -0.3056 0.6299 0.2488 0.269 Uiso 0.597(8) 1 calc R U P I 1
H2I3 H -0.3474 0.5596 0.3012 0.269 Uiso 0.597(8) 1 calc R U P I 1
O1I O -0.141(2) 0.521(3) 0.264(2) 0.50(2) Uiso 0.597(8) 1 d D . P I 1
H1I H -0.1362 0.5754 0.2468 0.746 Uiso 0.597(8) 1 calc R U P I 1
C1I C -0.219(3) 0.481(3) 0.238(3) 0.49(5) Uiso 0.597(8) 1 d D . P I 1
H1I1 H -0.2252 0.4157 0.2562 0.587 Uiso 0.597(8) 1 calc R U P I 1
H1I2 H -0.1998 0.4716 0.1920 0.587 Uiso 0.597(8) 1 calc R U P I 1
O2E O 0.3479(11) -0.0760(7) 0.3412(6) 0.088(3) Uani 0.597(8) 1 d . . P I 1
O3E O 0.1859(5) 0.0381(5) 0.3571(4) 0.0680(17) Uani 0.597(8) 1 d . . P I 1
C2J C -0.2209(13) 0.5609(13) 0.2007(7) 0.096(4) Uiso 0.403(8) 1 d . . P I 2
H2J1 H -0.2649 0.5819 0.1679 0.144 Uiso 0.403(8) 1 calc R U P I 2
H2J2 H -0.1477 0.5249 0.1818 0.144 Uiso 0.403(8) 1 calc R U P I 2
H2J3 H -0.2177 0.6209 0.2245 0.144 Uiso 0.403(8) 1 calc R U P I 2
C1J C -0.2714(17) 0.4913(15) 0.2441(9) 0.103(5) Uiso 0.403(8) 1 d . . P I 2
H1J1 H -0.3451 0.5275 0.2637 0.124 Uiso 0.403(8) 1 calc R U P I 2
H1J2 H -0.2766 0.4313 0.2202 0.124 Uiso 0.403(8) 1 calc R U P I 2
O1J O -0.2039(18) 0.4597(16) 0.2916(11) 0.191(8) Uiso 0.403(8) 1 d . . P I 2
H1J H -0.1421 0.4274 0.2747 0.286 Uiso 0.403(8) 1 calc R U P I 2
O1G O 0.0191(6) 0.1253(6) 0.3718(3) 0.068(2) Uiso 0.403(8) 1 d D . P I 2
H1G H 0.0803 0.1351 0.3733 0.103 Uiso 0.403(8) 1 calc R U P I 2
C2G C -0.1420(7) 0.1752(9) 0.3248(5) 0.061(3) Uiso 0.403(8) 1 d D . P I 2
H2G1 H -0.1785 0.2223 0.2963 0.091 Uiso 0.403(8) 1 calc R U P I 2
H2G2 H -0.1873 0.1830 0.3659 0.091 Uiso 0.403(8) 1 calc R U P I 2
H2G3 H -0.1297 0.1056 0.3085 0.091 Uiso 0.403(8) 1 calc R U P I 2
C1G C -0.0360(7) 0.1976(8) 0.3304(5) 0.061(3) Uiso 0.403(8) 1 d D . P I 2
H1G1 H 0.0092 0.1921 0.2888 0.074 Uiso 0.403(8) 1 calc R U P I 2
H1G2 H -0.0480 0.2675 0.3475 0.074 Uiso 0.403(8) 1 calc R U P I 2
O3EK O 0.2214(11) 0.0008(9) 0.3237(6) 0.084(3) Uani 0.403(8) 1 d . . P I 2
O2EK O 0.380(2) -0.0869(15) 0.3340(10) 0.158(12) Uani 0.403(8) 1 d . . P I 2
O1W O 0.2948(10) 0.7649(13) 0.3559(7) 0.083(4) Uani 0.5 1 d . . P J 1
O1WK O 0.2579(15) 0.7586(14) 0.3425(10) 0.135(7) Uani 0.5 1 d . . P K 2
C10A C -0.1818(6) 0.3766(7) 0.0611(4) 0.143(4) Uani 1 1 d D . . . .
H101 H -0.1458 0.3587 0.0176 0.172 Uiso 0.456(9) 1 calc R U P L 1
H102 H -0.1355 0.4079 0.0830 0.172 Uiso 0.456(9) 1 calc R U P L 1
H103 H -0.1081 0.3619 0.0367 0.172 Uiso 0.544(9) 1 calc R U P L 2
H104 H -0.1906 0.4337 0.0911 0.172 Uiso 0.544(9) 1 calc R U P L 2
O5A O -0.3832(7) 0.4382(6) 0.0856(4) 0.085(3) Uiso 0.456(9) 1 d . . P L 1
O6A O -0.3066(10) 0.5475(10) 0.0398(6) 0.132(4) Uiso 0.456(9) 1 d . . P L 1
C11A C -0.3069(12) 0.4572(11) 0.0630(7) 0.093(4) Uiso 0.456(9) 1 d . . P L 1
C11M C -0.2669(16) 0.3997(17) 0.0187(10) 0.181(8) Uiso 0.544(9) 1 d D . P L 2
O5AM O -0.276(2) 0.3411(19) -0.0287(12) 0.340(14) Uiso 0.544(9) 1 d D . P L 2
O6AM O -0.2701(16) 0.4815(16) -0.0053(10) 0.229(8) Uiso 0.544(9) 1 d D . P L 2
O6B O -0.6198(5) 0.5736(3) 0.3122(2) 0.105(2) Uani 0.865(10) 1 d . . P M 1
O5B O -0.6566(6) 0.6021(4) 0.2150(3) 0.149(3) Uani 0.865(10) 1 d . . P M 1
O6BS O -0.7053(12) 0.588(2) 0.2781(13) 0.088(10) Uiso 0.135(10) 1 d D . P M 2
O5BS O -0.559(3) 0.597(3) 0.2886(18) 0.112(13) Uiso 0.135(10) 1 d D . P M 2
C9E C 0.2986(4) 0.0062(3) 0.3391(2) 0.0720(12) Uani 1 1 d . . . . .
O4C O -0.35013(16) 0.53889(14) 0.45545(10) 0.0368(5) Uani 1 1 d . . . . .
O1C O -0.39275(18) 0.14543(15) 0.45658(10) 0.0403(5) Uani 1 1 d . . . . .
O5C O -0.33143(16) 0.72396(15) 0.47154(11) 0.0404(5) Uani 1 1 d . . . . .
O2C O -0.41077(18) -0.03843(15) 0.43729(10) 0.0408(5) Uani 1 1 d . . . . .
O3C O -0.30959(17) -0.10072(15) 0.50985(11) 0.0422(5) Uani 1 1 d . . . . .
O6C O -0.45552(18) 0.78664(15) 0.41070(11) 0.0436(5) Uani 1 1 d . . . . .
C6C C -0.3626(2) 0.4413(2) 0.45402(13) 0.0319(6) Uani 1 1 d . . . . .
O4D O 0.0176(2) 0.55918(18) 0.37423(15) 0.0614(7) Uani 1 1 d . . . . .
O1D O -0.05016(18) 0.24212(16) 0.52037(13) 0.0522(6) Uani 1 1 d . . . . .
C3C C -0.3776(2) 0.2428(2) 0.45756(13) 0.0333(6) Uani 1 1 d . . . . .
C2C C -0.4394(2) 0.3096(2) 0.42062(13) 0.0326(6) Uani 1 1 d . . . . .
C5C C -0.2995(2) 0.3740(2) 0.49027(13) 0.0324(6) Uani 1 1 d . . . . .
C10C C -0.4185(2) 0.6124(2) 0.42484(14) 0.0350(6) Uani 1 1 d . . . . .
H10A H -0.4951 0.6137 0.4402 0.042 Uiso 1 1 calc R U . . .
H10B H -0.4037 0.5969 0.3794 0.042 Uiso 1 1 calc R U . . .
C4C C -0.3084(2) 0.2739(2) 0.49159(13) 0.0336(6) Uani 1 1 d . . . . .
H4C H -0.2667 0.2269 0.5160 0.040 Uiso 1 1 calc R U . . .
C8C C -0.3328(2) 0.0720(2) 0.49183(15) 0.0380(6) Uani 1 1 d . . . . .
H8C1 H -0.3550 0.0895 0.5369 0.046 Uiso 1 1 calc R U . . .
H8C2 H -0.2546 0.0681 0.4807 0.046 Uiso 1 1 calc R U . . .
O1E O 0.2778(2) 0.18717(18) 0.34479(12) 0.0551(6) Uani 1 1 d . . . . .
C9C C -0.3563(2) -0.0276(2) 0.47642(14) 0.0351(6) Uani 1 1 d . . . . .
O1B O -0.2682(3) -0.0039(2) 0.24017(14) 0.0714(8) Uani 1 1 d . . . . .
C7C C -0.4314(2) 0.4095(2) 0.42003(13) 0.0324(6) Uani 1 1 d . . . . .
H7C H -0.4738 0.4566 0.3960 0.039 Uiso 1 1 calc R U . . .
C6D C -0.0020(3) 0.4820(2) 0.41127(18) 0.0453(8) Uani 1 1 d . . . . .
C5D C 0.0846(2) 0.3968(2) 0.40949(18) 0.0461(8) Uani 1 1 d . . . . .
C2D C -0.1154(2) 0.4056(2) 0.48579(15) 0.0374(6) Uani 1 1 d . . . . .
C7D C -0.0996(2) 0.4862(2) 0.44982(16) 0.0422(7) Uani 1 1 d . . . . .
H7D H -0.1566 0.5456 0.4515 0.051 Uiso 1 1 calc R U . . .
C1D C -0.2232(2) 0.4098(2) 0.52591(14) 0.0371(6) Uani 1 1 d . . . . .
H1D1 H -0.2115 0.3669 0.5622 0.045 Uiso 1 1 calc R U . . .
H1D2 H -0.2564 0.4803 0.5418 0.045 Uiso 1 1 calc R U . . .
C4D C 0.0691(2) 0.3160(2) 0.44594(18) 0.0457(8) Uani 1 1 d . . . . .
H4D H 0.1269 0.2575 0.4454 0.055 Uiso 1 1 calc R U . . .
O4B O -0.4985(3) 0.39447(19) 0.27935(13) 0.0721(9) Uani 1 1 d . . . . .
C3D C -0.0293(2) 0.3195(2) 0.48307(17) 0.0432(7) Uani 1 1 d . . . . .
C11C C -0.3961(2) 0.7129(2) 0.43858(14) 0.0351(6) Uani 1 1 d . . . . .
C2E C 0.1957(3) 0.3418(3) 0.30548(18) 0.0488(8) Uani 1 1 d . . . . .
O1A O 0.1249(3) 0.0190(3) 0.1818(2) 0.0851(10) Uani 1 1 d . . . . .
C2B C -0.3234(3) 0.1579(3) 0.20198(15) 0.0458(7) Uani 1 1 d . . . . .
C4B C -0.3892(3) 0.1309(2) 0.30948(16) 0.0432(7) Uani 1 1 d . . . . .
H4B H -0.3911 0.0863 0.3431 0.052 Uiso 1 1 calc R U . . .
C5B C -0.4474(2) 0.2315(2) 0.31853(14) 0.0383(6) Uani 1 1 d . . . . .
C7B C -0.3819(3) 0.2577(3) 0.21062(16) 0.0511(8) Uani 1 1 d . . . . .
H7B H -0.3806 0.3020 0.1769 0.061 Uiso 1 1 calc R U . . .
O4A O -0.2016(3) 0.2923(3) 0.09098(18) 0.0894(11) Uani 1 1 d . . . . .
C1C C -0.5103(2) 0.2731(2) 0.38119(14) 0.0380(6) Uani 1 1 d . . . . .
H1C1 H -0.5400 0.2197 0.4031 0.046 Uiso 1 1 calc R U . . .
H1C2 H -0.5716 0.3300 0.3752 0.046 Uiso 1 1 calc R U . . .
C3E C 0.2355(3) 0.2373(3) 0.29554(16) 0.0461(7) Uani 1 1 d . . . . .
C6B C -0.4425(3) 0.2939(2) 0.26800(16) 0.0466(7) Uani 1 1 d . . . . .
C3B C -0.3284(3) 0.0947(3) 0.25203(16) 0.0475(8) Uani 1 1 d . . . . .
C5A C -0.1410(3) 0.1376(3) 0.13735(15) 0.0520(8) Uani 1 1 d . . . . .
C4E C 0.2299(3) 0.1904(3) 0.24049(17) 0.0507(8) Uani 1 1 d . . . . .
H4E H 0.2565 0.1190 0.2350 0.061 Uiso 1 1 calc R U . . .
C2A C 0.0650(3) 0.1729(3) 0.13482(17) 0.0603(10) Uani 1 1 d . . . . .
C1E C 0.1915(3) 0.3920(3) 0.36786(19) 0.0516(9) Uani 1 1 d . . . . .
H1E1 H 0.2013 0.4615 0.3617 0.062 Uiso 1 1 calc R U . . .
H1E2 H 0.2514 0.3536 0.3883 0.062 Uiso 1 1 calc R U . . .
C1B C -0.2529(3) 0.1200(3) 0.14032(16) 0.0540(9) Uani 1 1 d . . . . .
H1B1 H -0.2871 0.1553 0.1060 0.065 Uiso 1 1 calc R U . . .
H1B2 H -0.2470 0.0466 0.1344 0.065 Uiso 1 1 calc R U . . .
C4A C -0.0608(3) 0.0691(3) 0.16069(17) 0.0556(9) Uani 1 1 d . . . . .
H4A H -0.0758 0.0089 0.1778 0.067 Uiso 1 1 calc R U . . .
C3A C 0.0412(3) 0.0854(3) 0.15994(18) 0.0593(9) Uani 1 1 d . . . . .
C6E C 0.1505(4) 0.3502(4) 0.2019(2) 0.0695(12) Uani 1 1 d . . . . .
C6A C -0.1173(3) 0.2252(4) 0.11246(17) 0.0621(10) Uani 1 1 d . . . . .
C5E C 0.1860(3) 0.2457(3) 0.19287(18) 0.0585(9) Uani 1 1 d . . . . .
C7A C -0.0148(4) 0.2419(4) 0.11117(18) 0.0659(11) Uani 1 1 d . . . . .
H7A H 0.0005 0.3019 0.0937 0.079 Uiso 1 1 calc R U . . .
C7E C 0.1550(3) 0.3974(3) 0.2574(2) 0.0631(11) Uani 1 1 d . . . . .
H7E H 0.1298 0.4689 0.2626 0.076 Uiso 1 1 calc R U . . .
C8E C 0.3514(3) 0.0924(3) 0.33330(18) 0.0506(8) Uani 1 1 d . . . . .
H8E1 H 0.4033 0.0845 0.3631 0.061 Uiso 1 1 calc R U . . .
H8E2 H 0.3926 0.0901 0.2907 0.061 Uiso 1 1 calc R U . . .
O4E O 0.1105(3) 0.4015(3) 0.1522(2) 0.1042(14) Uani 1 1 d . . . . .
C1A C 0.1772(4) 0.1922(4) 0.13355(19) 0.0708(12) Uani 1 1 d . . . . .
H1A1 H 0.2321 0.1268 0.1278 0.085 Uiso 1 1 calc R U . . .
H1A2 H 0.1927 0.2341 0.0976 0.085 Uiso 1 1 calc R U . . .
C10B C -0.5483(6) 0.4448(4) 0.2338(3) 0.0940(18) Uani 1 1 d . . . . .
H10C H -0.5976 0.4065 0.2204 0.113 Uiso 1 1 calc R U . . .
H10D H -0.4933 0.4490 0.1974 0.113 Uiso 1 1 calc R U . . .
C11B C -0.6113(5) 0.5494(4) 0.2559(3) 0.0963(18) Uani 1 1 d 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
C10D O4D 1.398(4) . ?
C10D C11D 1.419(11) . ?
C10D C11L 1.644(14) . ?
O6D C11D 1.362(14) . ?
O5D C11D 1.209(12) . ?
O6DL C11L 1.300(19) . ?
O5DL C11L 1.195(15) . ?
C8D O1D 1.410(4) . ?
C8D C9D 1.426(12) . ?
C8D C9DL 1.635(13) . ?
C10E O4E 1.378(9) . ?
C10E C11K 1.489(18) . ?
C10E C11E 1.521(9) . ?
O3D C9D 1.207(13) . ?
O2D C9D 1.325(13) . ?
O3DL C9DL 1.202(12) . ?
O2DL C9DL 1.297(11) . ?
C8A O1A 1.431(6) . ?
C8A C9AK 1.46(3) . ?
C8A C9A 1.460(9) . ?
C6X C7X 1.465(13) . ?
C6X N1X 1.483(15) . ?
N1X C1X 1.3900 . ?
N1X C5X 1.3900 . ?
C1X C2X 1.3900 . ?
C2X C3X 1.3900 . ?
C3X C4X 1.3900 . ?
C3X C3X 1.479(12) 2 ?
C4X C5X 1.3900 . ?
C7X C8X 1.3900 . ?
C7X C12X 1.3900 . ?
C8X C9X 1.3900 . ?
C9X C10X 1.3900 . ?
C10X C11X 1.3900 . ?
C11X C12X 1.3900 . ?
O5EK C11K 1.21(3) . ?
O6EK C11K 1.247(19) . ?
O3AK C9AK 1.21(3) . ?
O2AK C9AK 1.33(3) . ?
C9A O3A 1.203(10) . ?
C9A O2A 1.288(9) . ?
C11E O6E 1.24(2) . ?
C11E O5E 1.38(2) . ?
C6Y C7Y 1.47(3) . ?
C6Y N1Y 1.54(3) . ?
C7Y C8Y 1.3900 . ?
C7Y C12Y 1.3900 . ?
C8Y C9Y 1.3900 . ?
C9Y C10Y 1.3900 . ?
C10Y C11Y 1.3900 . ?
C11Y C12Y 1.3900 . ?
N1Y C1Y 1.3900 . ?
N1Y C5Y 1.3900 . ?
C1Y C2Y 1.3900 . ?
C2Y C3Y 1.3900 . ?
C3Y C3Y 1.23(3) 2 ?
C3Y C4Y 1.3900 . ?
C3Y C4Y 1.66(2) 2 ?
C4Y C5Y 1.3900 . ?
C4Y C3Y 1.66(3) 2 ?
C6Z N1Z 1.492(10) . ?
C6Z C7Z 1.5101(10) . ?
N1Z C1Z 1.3900 . ?
N1Z C5Z 1.3900 . ?
C1Z C2Z 1.3900 . ?
C2Z C3Z 1.3900 . ?
C3Z C4Z 1.3900 . ?
C4Z C5Z 1.3900 . ?
C8Z C9Z 1.3900 . ?
C8Z C7Z 1.3900 . ?
C9Z C10Z 1.3900 . ?
C10Z C11Z 1.3900 . ?
C11Z C12Z 1.3900 . ?
C12Z C7Z 1.3900 . ?
C8B O1B 1.404(5) . ?
C8B C9BK 1.542(15) . ?
C8B C9B 1.593(11) . ?
O2B C9B 1.252(13) . ?
C9B O3B 1.329(13) . ?
O3BK C9BK 1.301(9) . ?
O2BK C9BK 1.329(16) . ?
O1H C1H 1.445(10) . ?
C1H C2H 1.501(10) . ?
C2I C1I 1.516(10) . ?
O1I C1I 1.429(10) . ?
O2E C9E 1.152(11) . ?
O3E C9E 1.407(8) . ?
C2J C1J 1.52(3) . ?
C1J O1J 1.45(3) . ?
O1G C1G 1.463(8) . ?
C2G C1G 1.496(9) . ?
O3EK C9E 1.119(11) . ?
O2EK C9E 1.43(2) . ?
C10A O4A 1.376(7) . ?
C10A C11M 1.516(10) . ?
C10A C11A 1.715(16) . ?
O5A C11A 1.119(15) . ?
O6A C11A 1.329(17) . ?
C11M O6AM 1.224(10) . ?
C11M O5AM 1.343(10) . ?
O6B C11B 1.249(8) . ?
O5B C11B 1.266(8) . ?
O6BS C11B 1.223(10) . ?
O5BS C11B 1.323(10) . ?
C9E C8E 1.489(6) . ?
O4C C6C 1.377(3) . ?
O4C C10C 1.406(3) . ?
O1C C3C 1.386(3) . ?
O1C C8C 1.412(4) . ?
O5C C11C 1.216(4) . ?
O2C C9C 1.215(4) . ?
O3C C9C 1.314(4) . ?
O6C C11C 1.317(4) . ?
C6C C7C 1.383(4) . ?
C6C C5C 1.401(4) . ?
O4D C6D 1.371(4) . ?
O1D C3D 1.381(4) . ?
C3C C4C 1.384(4) . ?
C3C C2C 1.398(4) . ?
C2C C7C 1.388(4) . ?
C2C C1C 1.511(4) . ?
C5C C4C 1.394(4) . ?
C5C C1D 1.510(4) . ?
C10C C11C 1.505(4) . ?
C8C C9C 1.508(4) . ?
O1E C3E 1.382(4) . ?
O1E C8E 1.402(4) . ?
O1B C3B 1.380(4) . ?
C6D C7D 1.391(5) . ?
C6D C5D 1.398(4) . ?
C5D C4D 1.390(5) . ?
C5D C1E 1.517(5) . ?
C2D C7D 1.384(5) . ?
C2D C3D 1.401(4) . ?
C2D C1D 1.512(4) . ?
C4D C3D 1.387(5) . ?
O4B C10B 1.358(6) . ?
O4B C6B 1.388(4) . ?
C2E C7E 1.384(6) . ?
C2E C3E 1.396(5) . ?
C2E C1E 1.507(5) . ?
O1A C3A 1.377(5) . ?
C2B C7B 1.384(5) . ?
C2B C3B 1.390(5) . ?
C2B C1B 1.513(5) . ?
C4B C3B 1.390(5) . ?
C4B C5B 1.392(4) . ?
C5B C6B 1.390(5) . ?
C5B C1C 1.508(4) . ?
C7B C6B 1.387(5) . ?
O4A C6A 1.384(5) . ?
C3E C4E 1.377(5) . ?
C5A C4A 1.377(5) . ?
C5A C6A 1.389(6) . ?
C5A C1B 1.513(5) . ?
C4E C5E 1.391(5) . ?
C2A C7A 1.380(6) . ?
C2A C3A 1.390(6) . ?
C2A C1A 1.531(6) . ?
C4A C3A 1.386(6) . ?
C6E C7E 1.383(7) . ?
C6E O4E 1.387(5) . ?
C6E C5E 1.390(6) . ?
C6A C7A 1.393(6) . ?
C5E C1A 1.514(6) . ?
C10B C11B 1.498(7) . ?

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
O4D C10D C11D 108.9(5) . . ?
O4D C10D C11L 109.8(5) . . ?
O5D C11D O6D 122.0(9) . . ?
O5D C11D C10D 127.7(9) . . ?
O6D C11D C10D 109.0(8) . . ?
O5DL C11L O6DL 121.0(14) . . ?
O5DL C11L C10D 120.3(13) . . ?
O6DL C11L C10D 118.2(8) . . ?
O1D C8D C9D 105.9(5) . . ?
O1D C8D C9DL 107.3(4) . . ?
O4E C10E C11K 130.2(9) . . ?
O4E C10E C11E 104.0(11) . . ?
O3D C9D O2D 125.0(10) . . ?
O3D C9D C8D 124.1(9) . . ?
O2D C9D C8D 110.4(8) . . ?
O3DL C9DL O2DL 123.1(9) . . ?
O3DL C9DL C8D 123.7(7) . . ?
O2DL C9DL C8D 112.6(8) . . ?
O1A C8A C9AK 115.7(12) . . ?
O1A C8A C9A 108.3(5) . . ?
C7X C6X N1X 110.0(10) . . ?
C1X N1X C5X 120.0 . . ?
C1X N1X C6X 119.8(10) . . ?
C5X N1X C6X 120.2(10) . . ?
N1X C1X C2X 120.0 . . ?
C1X C2X C3X 120.0 . . ?
C4X C3X C2X 120.0 . . ?
C4X C3X C3X 124.0(12) . 2 ?
C2X C3X C3X 116.0(12) . 2 ?
C3X C4X C5X 120.0 . . ?
C4X C5X N1X 120.0 . . ?
C8X C7X C12X 120.0 . . ?
C8X C7X C6X 120.9(10) . . ?
C12X C7X C6X 119.0(10) . . ?
C7X C8X C9X 120.0 . . ?
C10X C9X C8X 120.0 . . ?
C11X C10X C9X 120.0 . . ?
C10X C11X C12X 120.0 . . ?
C11X C12X C7X 120.0 . . ?
O5EK C11K O6EK 125.4(17) . . ?
O5EK C11K C10E 98.6(13) . . ?
O6EK C11K C10E 133.0(16) . . ?
O3AK C9AK O2AK 116(3) . . ?
O3AK C9AK C8A 115(2) . . ?
O2AK C9AK C8A 127(2) . . ?
O3A C9A O2A 125.6(8) . . ?
O3A C9A C8A 123.3(8) . . ?
O2A C9A C8A 111.0(7) . . ?
O6E C11E O5E 116.0(12) . . ?
O6E C11E C10E 118.6(17) . . ?
O5E C11E C10E 124.3(16) . . ?
C7Y C6Y N1Y 110.9(17) . . ?
C8Y C7Y C12Y 120.0 . . ?
C8Y C7Y C6Y 122.2(14) . . ?
C12Y C7Y C6Y 117.8(14) . . ?
C7Y C8Y C9Y 120.0 . . ?
C10Y C9Y C8Y 120.0 . . ?
C9Y C10Y C11Y 120.0 . . ?
C12Y C11Y C10Y 120.0 . . ?
C11Y C12Y C7Y 120.0 . . ?
C1Y N1Y C5Y 120.0 . . ?
C1Y N1Y C6Y 117.2(13) . . ?
C5Y N1Y C6Y 122.8(13) . . ?
N1Y C1Y C2Y 120.0 . . ?
C1Y C2Y C3Y 120.0 . . ?
C3Y C3Y C4Y 78(2) 2 . ?
C3Y C3Y C2Y 161(2) 2 . ?
C4Y C3Y C2Y 120.0 . . ?
C3Y C3Y C4Y 55.2(8) 2 2 ?
C4Y C3Y C4Y 134(2) . 2 ?
C2Y C3Y C4Y 106(2) . 2 ?
C3Y C4Y C5Y 120.0 . . ?
C3Y C4Y C3Y 46.4(16) . 2 ?
C5Y C4Y C3Y 166.3(16) . 2 ?
C4Y C5Y N1Y 120.0 . . ?
N1Z C6Z C7Z 99.6(16) . . ?
C1Z N1Z C5Z 120.0 . . ?
C1Z N1Z C6Z 121(2) . . ?
C5Z N1Z C6Z 119(2) . . ?
C2Z C1Z N1Z 120.0 . . ?
C1Z C2Z C3Z 120.0 . . ?
C2Z C3Z C4Z 120.0 . . ?
C3Z C4Z C5Z 120.0 . . ?
C4Z C5Z N1Z 120.0 . . ?
C9Z C8Z C7Z 120.0 . . ?
C8Z C9Z C10Z 120.0 . . ?
C11Z C10Z C9Z 120.0 . . ?
C10Z C11Z C12Z 120.0 . . ?
C7Z C12Z C11Z 120.0 . . ?
C12Z C7Z C8Z 120.0 . . ?
C12Z C7Z C6Z 123(2) . . ?
C8Z C7Z C6Z 117(2) . . ?
O1B C8B C9BK 114.5(6) . . ?
O1B C8B C9B 103.9(5) . . ?
O2B C9B O3B 122.9(10) . . ?
O2B C9B C8B 116.1(8) . . ?
O3B C9B C8B 121.0(8) . . ?
O3BK C9BK O2BK 128.4(15) . . ?
O3BK C9BK C8B 111.1(12) . . ?
O2BK C9BK C8B 113.0(11) . . ?
O1H C1H C2H 106.0(13) . . ?
O1I C1I C2I 101.7(14) . . ?
O1J C1J C2J 108.5(16) . . ?
O1G C1G C2G 109.0(8) . . ?
O4A C10A C11M 102.9(10) . . ?
O4A C10A C11A 104.8(7) . . ?
O5A C11A O6A 121.9(14) . . ?
O5A C11A C10A 122.8(12) . . ?
O6A C11A C10A 115.1(11) . . ?
O6AM C11M O5AM 102(2) . . ?
O6AM C11M C10A 111.2(16) . . ?
O5AM C11M C10A 127(2) . . ?
O2E C9E O3E 124.0(8) . . ?
O3EK C9E O2EK 114.5(12) . . ?
O3EK C9E C8E 128.4(6) . . ?
O2E C9E C8E 121.5(8) . . ?
O3E C9E C8E 112.5(4) . . ?
O2EK C9E C8E 109.4(12) . . ?
C6C O4C C10C 117.7(2) . . ?
C3C O1C C8C 118.4(2) . . ?
O4C C6C C7C 124.1(2) . . ?
O4C C6C C5C 114.8(2) . . ?
C7C C6C C5C 121.1(3) . . ?
C6D O4D C10D 118.0(3) . . ?
C3D O1D C8D 117.0(3) . . ?
C4C C3C O1C 124.5(3) . . ?
C4C C3C C2C 121.4(3) . . ?
O1C C3C C2C 114.1(2) . . ?
C7C C2C C3C 118.1(3) . . ?
C7C C2C C1C 121.2(3) . . ?
C3C C2C C1C 120.7(2) . . ?
C4C C5C C6C 118.2(3) . . ?
C4C C5C C1D 121.6(3) . . ?
C6C C5C C1D 120.2(2) . . ?
O4C C10C C11C 107.1(2) . . ?
C3C C4C C5C 120.4(3) . . ?
O1C C8C C9C 106.6(2) . . ?
C3E O1E C8E 119.0(3) . . ?
O2C C9C O3C 124.5(3) . . ?
O2C C9C C8C 123.7(3) . . ?
O3C C9C C8C 111.7(2) . . ?
C3B O1B C8B 118.9(3) . . ?
C6C C7C C2C 120.9(3) . . ?
O4D C6D C7D 123.7(3) . . ?
O4D C6D C5D 115.7(3) . . ?
C7D C6D C5D 120.6(3) . . ?
C4D C5D C6D 118.1(3) . . ?
C4D C5D C1E 121.0(3) . . ?
C6D C5D C1E 120.8(3) . . ?
C7D C2D C3D 118.0(3) . . ?
C7D C2D C1D 120.8(3) . . ?
C3D C2D C1D 121.2(3) . . ?
C2D C7D C6D 121.4(3) . . ?
C5C C1D C2D 111.9(2) . . ?
C3D C4D C5D 121.1(3) . . ?
C10B O4B C6B 118.9(3) . . ?
O1D C3D C4D 124.0(3) . . ?
O1D C3D C2D 115.1(3) . . ?
C4D C3D C2D 120.9(3) . . ?
O5C C11C O6C 124.7(3) . . ?
O5C C11C C10C 123.9(3) . . ?
O6C C11C C10C 111.4(2) . . ?
C7E C2E C3E 118.1(4) . . ?
C7E C2E C1E 120.8(3) . . ?
C3E C2E C1E 121.0(3) . . ?
C3A O1A C8A 118.7(4) . . ?
C7B C2B C3B 118.2(3) . . ?
C7B C2B C1B 120.7(3) . . ?
C3B C2B C1B 121.1(3) . . ?
C3B C4B C5B 121.0(3) . . ?
C6B C5B C4B 117.5(3) . . ?
C6B C5B C1C 120.8(3) . . ?
C4B C5B C1C 121.7(3) . . ?
C2B C7B C6B 120.8(3) . . ?
C10A O4A C6A 118.8(4) . . ?
C5B C1C C2C 111.1(2) . . ?
C4E C3E O1E 124.2(3) . . ?
C4E C3E C2E 120.9(3) . . ?
O1E C3E C2E 114.9(3) . . ?
C7B C6B O4B 122.5(3) . . ?
C7B C6B C5B 121.6(3) . . ?
O4B C6B C5B 115.9(3) . . ?
O1B C3B C4B 123.8(3) . . ?
O1B C3B C2B 115.1(3) . . ?
C4B C3B C2B 121.0(3) . . ?
C4A C5A C6A 118.1(4) . . ?
C4A C5A C1B 121.2(4) . . ?
C6A C5A C1B 120.7(4) . . ?
C3E C4E C5E 121.1(4) . . ?
C7A C2A C3A 118.6(4) . . ?
C7A C2A C1A 120.7(4) . . ?
C3A C2A C1A 120.7(4) . . ?
C2E C1E C5D 111.0(3) . . ?
C2B C1B C5A 111.6(3) . . ?
C5A C4A C3A 121.9(4) . . ?
O1A C3A C4A 124.5(4) . . ?
O1A C3A C2A 115.6(4) . . ?
C4A C3A C2A 119.9(4) . . ?
C7E C6E O4E 123.7(5) . . ?
C7E C6E C5E 121.1(4) . . ?
O4E C6E C5E 115.2(5) . . ?
O4A C6A C5A 115.6(4) . . ?
O4A C6A C7A 124.0(4) . . ?
C5A C6A C7A 120.4(4) . . ?
C6E C5E C4E 117.9(4) . . ?
C6E C5E C1A 121.8(4) . . ?
C4E C5E C1A 120.3(4) . . ?
C2A C7A C6A 121.1(4) . . ?
C6E C7E C2E 120.8(4) . . ?
O1E C8E C9E 113.2(3) . . ?
C10E O4E C6E 118.3(5) . . ?
C5E C1A C2A 112.1(3) . . ?
O4B C10B C11B 111.5(5) . . ?
O6B C11B O5B 126.8(6) . . ?
O6BS C11B O5BS 101(2) . . ?
O6BS C11B C10B 135.2(15) . . ?
O6B C11B C10B 118.2(5) . . ?
O5B C11B C10B 114.8(6) . . ?
O5BS C11B C10B 113.4(17) . . ?

_refine_diff_density_max         1.172
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.083

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2040339'
loop_
_audit_author_name
_audit_author_address
'Helena Butkiewicz'
;Insitute of Physical Chemistry Polish Academy of Sciences
Poland
;
_audit_update_record             
;
2020-10-23 deposited with the CCDC.	2020-12-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT043_shelx               
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      46.35 Check 
RESPONSE: Structure model is disordered and because of that it was not possible to
locate part of hydrogen atoms from difference map.
;
_vrf_PLAT220_shelx               
;
PROBLEM: NonSolvent Resd 1  O   Ueq(max) / Ueq(min) Range        6.5 Ratio 
RESPONSE: Some parts of the structure are disordered and restraints were applied to atoms. 
Several of the atoms were still not ideally shaped, however, this
does not indicate an incorrect atom-type assignment.
;
_vrf_PLAT241_shelx               
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C9C Check 
RESPONSE: There is a large amount of disorder in the structure.
Dynamically disordered side-chains (that are tethered to a relatively rigid backbone) may exhibit
such unusual ratios. 
;
_vrf_PLAT242_shelx               
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C8C Check 
RESPONSE: There is a large amount of disorder in the structure.
Dynamically disordered side-chains (that are tethered to a relatively rigid backbone) may exhibit
such unusual ratios. 
;
_vrf_PLAT306_shelx               
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O5W Check 
RESPONSE: Because of the disorders present in the structure model it was not 
possile to locate hydrogen atoms of O5W water mmolecule from difference map.
;
_vrf_PLAT430_shelx               
;
PROBLEM: Short Inter D...A Contact  O2A      ..O11W     .       2.67 Ang.  
RESPONSE: The distances between oxygen atoms suggest hydrogen bonding, but it was 
not possible to locate hydrogen atoms of all water molecules from difference map.
;
# end Validation Reply Form 
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H47 O30, Mg, C11 H11 N2, 11.5 (H2 O)'
_chemical_formula_sum            'C66 H81 Mg N2 O41.50'
_chemical_formula_weight         1590.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   35.5280(3)
_cell_length_b                   12.94870(10)
_cell_length_c                   33.1933(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.0190(10)
_cell_angle_gamma                90
_cell_volume                     14748.7(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15253
_cell_measurement_theta_min      3.6460
_cell_measurement_theta_max      70.6030

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_F_000             6680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.115
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.77258
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2974
_diffrn_reflns_number            30850
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_av_R_equivalents  0.0133
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         6.337
_diffrn_reflns_theta_max         66.598
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             12912
_reflns_number_gt                11653
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1976P)²+54.7681P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12912
_refine_ls_number_parameters     1064
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0994
_refine_ls_wR_factor_ref         0.2890
_refine_ls_wR_factor_gt          0.2833
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_restrained_S_all      0.968
_refine_ls_shift/su_max          0.014
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O5D O 0.07493(15) 1.2784(6) 0.28201(19) 0.074(2) Uani 0.578(6) 1 d . . P A 1
O6D O 0.1019(2) 1.3897(5) 0.3289(2) 0.0447(14) Uani 0.578(6) 1 d . . P A 1
C11D C 0.1036(2) 1.3211(5) 0.30333(19) 0.0454(16) Uani 0.578(6) 1 d . . P A 1
C10D C 0.1437(2) 1.2890(6) 0.2989(2) 0.0496(17) Uani 0.578(6) 1 d . . P A 1
H10A H 0.1576 1.3526 0.2945 0.060 Uiso 0.578(6) 1 calc R U P A 1
H10B H 0.1583 1.2591 0.3258 0.060 Uiso 0.578(6) 1 calc R U P A 1
O9W O 0.1007(7) 1.0360(16) 0.2874(6) 0.211(7) Uiso 0.578(6) 1 d . . P A 1
C11K C 0.1272(3) 1.0618(10) 0.2839(4) 0.063(3) Uani 0.422(6) 1 d . . P A 2
C10K C 0.1526(3) 1.1639(8) 0.3039(3) 0.051(2) Uani 0.422(6) 1 d . . P A 2
H10C H 0.1423 1.1971 0.3257 0.062 Uiso 0.422(6) 1 calc R U P A 2
H10D H 0.1806 1.1477 0.3153 0.062 Uiso 0.422(6) 1 calc R U P A 2
O5DK O 0.1088(3) 1.0620(7) 0.2502(3) 0.070(2) Uani 0.422(6) 1 d . . P A 2
O6DK O 0.1281(3) 0.9969(8) 0.3122(3) 0.079(3) Uani 0.422(6) 1 d . . P A 2
O9WK O 0.0905(5) 1.3860(15) 0.3166(5) 0.093(6) Uiso 0.422(6) 1 d . . P A 2
C8B C 0.10844(19) 0.6900(4) -0.01192(14) 0.0720(15) Uani 1 1 d D . . . .
H8B1 H 0.0913 0.6294 -0.0206 0.086 Uiso 0.778(6) 1 calc R U P B 1
H8B2 H 0.1356 0.6654 -0.0017 0.086 Uiso 0.778(6) 1 calc R U P B 1
H8B3 H 0.0867 0.6865 -0.0375 0.086 Uiso 0.222(6) 1 calc R U P B 2
H8B4 H 0.1167 0.6190 -0.0027 0.086 Uiso 0.222(6) 1 calc R U P B 2
O2B O 0.10192(14) 0.8565(3) -0.04496(11) 0.0595(12) Uani 0.778(6) 1 d . . P B 1
O3B O 0.10401(19) 0.7167(3) -0.08261(12) 0.0827(17) Uani 0.778(6) 1 d . . P B 1
H3B H 0.1019 0.7601 -0.1019 0.124 Uiso 0.778(6) 1 calc R U P B 1
C9B C 0.10489(17) 0.7635(4) -0.04871(15) 0.0497(13) Uani 0.778(6) 1 d D . P B 1
O8W O 0.1670(4) 0.5904(10) -0.0781(4) 0.177(4) Uiso 0.778(6) 1 d . . P B 1
O3BK O 0.1623(9) 0.700(2) -0.0394(9) 0.129(9) Uiso 0.222(6) 1 d . . P B 2
H3BK H 0.1817 0.7356 -0.0406 0.194 Uiso 0.222(6) 1 calc R U P B 2
O2BK O 0.1341(9) 0.837(2) -0.0122(9) 0.126(9) Uiso 0.222(6) 1 d . . P B 2
C9BK C 0.1412(8) 0.750(2) -0.0193(10) 0.094(9) Uiso 0.222(6) 1 d D . P B 2
O8WK O 0.1340(12) 0.514(3) -0.0865(12) 0.167(13) Uiso 0.222(6) 1 d . . P B 2
O4W O 0.0016(8) 0.493(2) 0.1495(9) 0.116(7) Uiso 0.25 1 d . . P C 1
O4WK O -0.0575(6) 0.4602(17) 0.0976(7) 0.108(6) Uiso 0.25 1 d . . P D 2
O4WL O -0.0157(6) 0.4279(17) 0.1632(7) 0.103(5) Uiso 0.25 1 d . . P E 3
O4WM O -0.0064(9) 0.475(2) 0.1274(10) 0.133(9) Uiso 0.25 1 d . . P F 4
O7W O -0.0089(4) 0.5295(10) -0.0179(4) 0.062(3) Uiso 0.25 1 d . . P G -1
O7WK O 0.0256(9) 0.548(3) -0.0403(10) 0.152(10) Uiso 0.25 1 d . . P H 2
O6W O 0.0935(3) 1.4121(6) -0.0385(3) 0.136(3) Uani 0.75 1 d . . P I 2
O7WL O 0.0449(10) 0.463(3) -0.0269(10) 0.151(9) Uiso 0.25 1 d . . P J 3
O3C O 0.2841(4) 0.8310(15) 0.0421(4) 0.233(8) Uani 0.813(16) 1 d D . P K 1
H3C H 0.2829 0.8061 0.0184 0.349 Uiso 0.813(16) 1 calc R U P K 1
O2C O 0.2206(3) 0.7565(13) 0.0358(3) 0.210(8) Uani 0.813(16) 1 d D . P K 1
O3CK O 0.2493(8) 0.7097(14) 0.0477(7) 0.073(8) Uiso 0.187(16) 1 d D . P K 2
H3CK H 0.2483 0.6952 0.0227 0.110 Uiso 0.187(16) 1 calc R U P K 2
O2CK O 0.2622(7) 0.8702(16) 0.0286(7) 0.068(7) Uiso 0.187(16) 1 d D . P K 2
C8C C 0.25243(16) 0.8527(4) 0.09307(18) 0.0709(13) Uani 1 1 d . . . . .
H8C1 H 0.2789 0.8436 0.1117 0.085 Uiso 1 1 calc R U . . .
H8C2 H 0.2464 0.9274 0.0908 0.085 Uiso 1 1 calc R U . . .
O11W O 0.1206(4) 1.2386(14) 0.3910(5) 0.296(8) Uani 1 1 d . . . . .
O5E O -0.04473(8) 1.0741(2) 0.17939(8) 0.0503(7) Uani 1 1 d . . . . .
O2W O 0.11337(10) 0.7003(2) 0.34749(9) 0.0581(7) Uani 1 1 d . . . . .
O3W O 0.10683(9) 0.5160(2) 0.39660(9) 0.0570(7) Uani 1 1 d . . . . .
O6E O -0.02805(9) 1.1124(3) 0.24754(9) 0.0589(8) Uani 1 1 d . . . . .
H6E H -0.0500 1.0868 0.2465 0.088 Uiso 1 1 calc R U . . .
C11E C -0.02149(11) 1.1078(3) 0.21041(12) 0.0467(9) Uani 1 1 d . . . . .
O1W O 0.16547(8) 0.5335(3) 0.34294(9) 0.0608(8) Uani 1 1 d . . . . .
O12W O 0.09059(13) 0.8363(4) 0.27345(14) 0.0904(12) Uani 1 1 d . . . . .
O5W O 0.2369(2) 1.0221(5) 0.41442(17) 0.128(2) Uani 1 1 d . . . . .
C9C C 0.2507(4) 0.8107(11) 0.0526(3) 0.183(6) Uani 1 1 d D . . . .
O10W O 0.2137(4) 0.5194(11) -0.0030(4) 0.254(5) Uiso 1 1 d . . . . .
Mg1 Mg 0.10620(4) 0.54266(10) 0.33586(4) 0.0447(3) Uani 1 1 d . . . . .
O4B O 0.13245(7) 0.62180(18) 0.18313(7) 0.0358(5) Uani 1 1 d . . . . .
O1A O 0.04985(7) 1.10083(19) 0.02883(7) 0.0397(5) Uani 1 1 d . . . . .
O5B O 0.09922(8) 0.5680(2) 0.27174(8) 0.0490(6) Uani 1 1 d . . . . .
O4C O 0.21543(8) 0.8872(2) 0.26900(9) 0.0485(6) Uani 1 1 d . . . . .
O6B O 0.15877(7) 0.5877(2) 0.26351(7) 0.0407(5) Uani 1 1 d . . . . .
O1D O 0.24990(7) 1.1726(2) 0.17138(9) 0.0469(6) Uani 1 1 d . . . . .
O1E O 0.12915(8) 1.3788(2) 0.11576(8) 0.0442(6) Uani 1 1 d . . . . .
O4A O 0.00028(8) 0.7895(2) 0.11749(8) 0.0469(6) Uani 1 1 d . . . . .
O2A O 0.08883(9) 1.1572(2) -0.05653(9) 0.0536(7) Uani 1 1 d . . . . .
C7B C 0.08326(9) 0.6656(2) 0.11937(10) 0.0319(6) Uani 1 1 d . . . . .
H7B H 0.0627 0.6590 0.1327 0.038 Uiso 1 1 calc R U . . .
O1B O 0.09757(11) 0.7436(3) 0.01909(9) 0.0728(11) Uani 1 1 d . . . . .
O6A O 0.04238(8) 0.8311(2) 0.19621(9) 0.0534(7) Uani 1 1 d . . . . .
N2P N 0.12882(8) 0.9853(2) 0.14073(9) 0.0386(6) Uani 1 1 d . . . . .
O1C O 0.22504(10) 0.8006(3) 0.10950(11) 0.0655(9) Uani 1 1 d . . . . .
O2D O 0.28099(9) 1.1045(2) 0.11144(10) 0.0579(7) Uani 1 1 d . . . . .
O2E O 0.19132(9) 1.4265(2) 0.09050(10) 0.0559(7) Uani 1 1 d . . . . .
C2E C 0.10452(10) 1.3196(3) 0.17106(11) 0.0377(7) Uani 1 1 d . . . . .
O3A O 0.07008(10) 1.2555(2) -0.01003(9) 0.0569(7) Uani 1 1 d . . . . .
H3A H 0.0773 1.3031 -0.0235 0.085 Uiso 1 1 calc R U . . .
O4D O 0.14596(12) 1.2216(2) 0.26861(10) 0.0667(9) Uani 1 1 d . . . . .
C6B C 0.12125(10) 0.6467(2) 0.14165(10) 0.0320(6) Uani 1 1 d . . . . .
O5A O -0.00962(9) 0.8493(3) 0.21997(10) 0.0606(8) Uani 1 1 d . . . . .
H5A H -0.0321 0.8236 0.2139 0.091 Uiso 1 1 calc R U . . .
O3E O 0.15601(10) 1.4704(2) 0.02706(9) 0.0587(7) Uani 1 1 d . . . . .
O4E O 0.02005(9) 1.1491(3) 0.16885(10) 0.0627(9) Uani 1 1 d . . . . .
C3A C 0.03651(9) 1.0214(3) 0.04946(10) 0.0357(7) Uani 1 1 d . . . . .
C7A C 0.00557(10) 0.9742(3) 0.10296(10) 0.0382(7) Uani 1 1 d . . . . .
H7A H -0.0067 0.9931 0.1241 0.046 Uiso 1 1 calc R U . . .
C5B C 0.15216(10) 0.6548(2) 0.12262(11) 0.0355(7) Uani 1 1 d . . . . .
C3E C 0.09978(10) 1.3276(3) 0.12790(11) 0.0387(7) Uani 1 1 d . . . . .
C5D C 0.17164(10) 1.2831(2) 0.21341(10) 0.0365(7) Uani 1 1 d . . . . .
C11B C 0.12380(11) 0.5875(3) 0.25040(11) 0.0379(7) Uani 1 1 d . . . . .
C4D C 0.19823(10) 1.2731(3) 0.18934(10) 0.0360(7) Uani 1 1 d . . . . .
H4D H 0.1984 1.3227 0.1683 0.043 Uiso 1 1 calc R U . . .
C8A C 0.06387(10) 1.0737(3) -0.00609(10) 0.0387(7) Uani 1 1 d . . . . .
H8A1 H 0.0434 1.0360 -0.0267 0.046 Uiso 1 1 calc R U . . .
H8A2 H 0.0867 1.0276 0.0030 0.046 Uiso 1 1 calc R U . . .
C10B C 0.10371(10) 0.6099(3) 0.20447(10) 0.0377(7) Uani 1 1 d . . . . .
H10E H 0.0862 0.5521 0.1923 0.045 Uiso 1 1 calc R U . . .
H10F H 0.0879 0.6737 0.2022 0.045 Uiso 1 1 calc R U . . .
C2A C 0.01754(9) 1.0513(3) 0.07931(11) 0.0364(7) Uani 1 1 d . . . . .
C1E C 0.13969(11) 1.3640(3) 0.20200(11) 0.0395(8) Uani 1 1 d . . . . .
H1E1 H 0.1323 1.3866 0.2274 0.047 Uiso 1 1 calc R U . . .
H1E2 H 0.1493 1.4250 0.1897 0.047 Uiso 1 1 calc R U . . .
C4A C 0.04114(9) 0.9175(3) 0.04132(10) 0.0365(7) Uani 1 1 d . . . . .
H4A H 0.0532 0.8984 0.0200 0.044 Uiso 1 1 calc R U . . .
C5C C 0.23692(9) 0.9329(3) 0.21061(13) 0.0424(8) Uani 1 1 d . . . . .
C6C C 0.21793(10) 0.8601(3) 0.22977(12) 0.0411(8) Uani 1 1 d . . . . .
C7E C 0.07776(11) 1.2604(3) 0.18526(12) 0.0441(8) Uani 1 1 d . . . . .
H7E H 0.0805 1.2537 0.2144 0.053 Uiso 1 1 calc R U . . .
C9A C 0.07520(11) 1.1686(3) -0.02586(12) 0.0464(9) Uani 1 1 d . . . . .
C5A C 0.02825(10) 0.8411(3) 0.06415(10) 0.0368(7) Uani 1 1 d . . . . .
C9E C 0.15984(13) 1.4380(3) 0.06401(13) 0.0478(9) Uani 1 1 d . . . . .
O5C O 0.21538(10) 0.9492(2) 0.34060(11) 0.0646(8) Uani 1 1 d . . . . .
H5C H 0.2151 0.9665 0.3649 0.097 Uiso 1 1 calc R U . . .
O6C O 0.18290(10) 0.8131(3) 0.35556(10) 0.0628(8) Uani 1 1 d . . . . .
C3B C 0.10531(12) 0.7017(3) 0.05860(11) 0.0440(8) Uani 1 1 d . . . . .
C2B C 0.07476(10) 0.6944(3) 0.07743(10) 0.0364(7) Uani 1 1 d . . . . .
C4E C 0.06858(10) 1.2790(3) 0.10003(11) 0.0407(8) Uani 1 1 d . . . . .
H4E H 0.0655 1.2864 0.0709 0.049 Uiso 1 1 calc R U . . .
C7D C 0.20047(11) 1.1322(3) 0.25226(11) 0.0423(8) Uani 1 1 d . . . . .
H7D H 0.2014 1.0850 0.2744 0.051 Uiso 1 1 calc R U . . .
C2D C 0.22591(10) 1.1196(3) 0.22754(11) 0.0383(7) Uani 1 1 d . . . . .
C4B C 0.14345(11) 0.6802(3) 0.08081(12) 0.0408(8) Uani 1 1 d . . . . .
H4B H 0.1638 0.6830 0.0670 0.049 Uiso 1 1 calc R U . . .
C6P C 0.15681(9) 1.0519(3) 0.07476(11) 0.0353(7) Uani 1 1 d . . . . .
O3D O 0.27826(14) 1.2607(3) 0.08379(13) 0.0836(12) Uani 1 1 d . . . . .
H3D H 0.2897 1.2308 0.0678 0.125 Uiso 1 1 calc R U . . .
C7C C 0.20429(9) 0.7677(3) 0.21008(12) 0.0406(8) Uani 1 1 d . . . . .
H7C H 0.1924 0.7182 0.2240 0.049 Uiso 1 1 calc R U . . .
C5E C 0.04201(10) 1.2200(3) 0.11423(12) 0.0408(8) Uani 1 1 d . . . . .
C1C C 0.19391(10) 0.6454(3) 0.14852(13) 0.0437(8) Uani 1 1 d . . . . .
H1C1 H 0.2108 0.6259 0.1303 0.052 Uiso 1 1 calc R U . . .
H1C2 H 0.1957 0.5905 0.1697 0.052 Uiso 1 1 calc R U . . .
C6A C 0.01143(10) 0.8709(3) 0.09586(10) 0.0388(7) Uani 1 1 d . . . . .
C2C C 0.20787(10) 0.7472(3) 0.17018(13) 0.0435(8) Uani 1 1 d . . . . .
C11A C 0.00628(11) 0.8324(3) 0.19044(12) 0.0461(9) Uani 1 1 d . . . . .
C10C C 0.19573(11) 0.8191(3) 0.28983(12) 0.0471(9) Uani 1 1 d . . . . .
H10G H 0.2081 0.7501 0.2926 0.056 Uiso 1 1 calc R U . . .
H10H H 0.1682 0.8116 0.2738 0.056 Uiso 1 1 calc R U . . .
C3C C 0.22456(11) 0.8222(3) 0.14982(14) 0.0485(9) Uani 1 1 d . . . . .
C3D C 0.22467(10) 1.1908(3) 0.19580(11) 0.0392(7) Uani 1 1 d . . . . .
C11C C 0.19773(12) 0.8623(3) 0.33152(14) 0.0516(9) Uani 1 1 d . . . . .
C4C C 0.23928(10) 0.9137(3) 0.17044(13) 0.0447(8) Uani 1 1 d . . . . .
H4C H 0.2511 0.9634 0.1565 0.054 Uiso 1 1 calc R U . . .
C1B C 0.03398(11) 0.7285(3) 0.05502(10) 0.0407(8) Uani 1 1 d . . . . .
H1B1 H 0.0298 0.7186 0.0246 0.049 Uiso 1 1 calc R U . . .
H1B2 H 0.0147 0.6857 0.0643 0.049 Uiso 1 1 calc R U . . .
C3P C 0.17112(10) 1.0905(3) 0.03939(12) 0.0458(8) Uani 1 1 d . . . . .
C1A C 0.00879(10) 1.1647(3) 0.08462(12) 0.0423(8) Uani 1 1 d . . . . .
H1A1 H 0.0031 1.1991 0.0571 0.051 Uiso 1 1 calc R U . . .
H1A2 H -0.0148 1.1701 0.0952 0.051 Uiso 1 1 calc R U . . .
C8P C 0.13369(15) 0.9185(3) 0.11160(15) 0.0571(10) Uani 1 1 d . . . . .
H8P H 0.1275 0.8478 0.1138 0.068 Uiso 1 1 calc R U . . .
C8D C 0.25187(13) 1.2439(3) 0.14050(13) 0.0503(9) Uani 1 1 d . . . . .
H8D1 H 0.2663 1.3060 0.1535 0.060 Uiso 1 1 calc R U . . .
H8D2 H 0.2252 1.2654 0.1253 0.060 Uiso 1 1 calc R U . . .
C6D C 0.17343(12) 1.2127(3) 0.24547(11) 0.0424(8) Uani 1 1 d . . . . .
C10P C 0.15125(14) 1.1191(3) 0.10544(16) 0.0588(11) Uani 1 1 d . . . . .
H10P H 0.1571 1.1904 0.1039 0.071 Uiso 1 1 calc R U . . .
C8E C 0.12194(12) 1.4119(3) 0.07381(11) 0.0458(8) Uani 1 1 d . . . . .
H8E1 H 0.1048 1.4733 0.0694 0.055 Uiso 1 1 calc R U . . .
H8E2 H 0.1085 1.3564 0.0549 0.055 Uiso 1 1 calc R U . . .
N1P N 0.19704(12) 1.1714(3) -0.02562(15) 0.0679(10) Uani 1 1 d . . . . .
C10A C -0.02025(11) 0.8110(3) 0.14791(12) 0.0479(9) Uani 1 1 d . . . . .
H10I H -0.0371 0.7513 0.1498 0.057 Uiso 1 1 calc R U . . .
H10J H -0.0373 0.8716 0.1388 0.057 Uiso 1 1 calc R U . . .
C6E C 0.04722(11) 1.2111(3) 0.15728(12) 0.0453(9) Uani 1 1 d . . . . .
C7P C 0.14736(15) 0.9500(3) 0.07889(14) 0.0572(11) Uani 1 1 d . . . . .
H7P H 0.1504 0.9010 0.0587 0.069 Uiso 1 1 calc R U . . .
C9D C 0.27222(12) 1.1964(3) 0.11037(13) 0.0525(9) Uani 1 1 d . . . . .
C1D C 0.25461(10) 1.0299(3) 0.23434(12) 0.0445(8) Uani 1 1 d . . . . .
H1D1 H 0.2779 1.0506 0.2251 0.053 Uiso 1 1 calc R U . . .
H1D2 H 0.2632 1.0140 0.2645 0.053 Uiso 1 1 calc R U . . .
C9P C 0.13761(14) 1.0838(3) 0.13750(15) 0.0594(12) Uani 1 1 d . . . . .
H9P H 0.1343 1.1311 0.1582 0.071 Uiso 1 1 calc R U . . .
C10E C 0.01743(13) 1.1529(4) 0.21008(14) 0.0585(11) Uani 1 1 d . . . . .
H10K H 0.0194 1.2251 0.2202 0.070 Uiso 1 1 calc R U . . .
H10L H 0.0387 1.1123 0.2284 0.070 Uiso 1 1 calc R U . . .
C4P C 0.1802(2) 1.1943(5) 0.03627(19) 0.0832(17) Uani 1 1 d . . . . .
H4P H 0.1777 1.2404 0.0577 0.100 Uiso 1 1 calc R U . . .
C11P C 0.11367(13) 0.9485(4) 0.17542(15) 0.0581(11) Uani 1 1 d . . . . .
H11A H 0.1055 1.0077 0.1895 0.087 Uiso 1 1 calc R U . . .
H11B H 0.1341 0.9102 0.1953 0.087 Uiso 1 1 calc R U . . .
H11C H 0.0913 0.9030 0.1646 0.087 Uiso 1 1 calc R U . . .
C1P C 0.18904(18) 1.0748(5) -0.02641(19) 0.0792(16) Uani 1 1 d . . . . .
H1P H 0.1921 1.0331 -0.0489 0.095 Uiso 1 1 calc R U . . .
C5P C 0.1925(2) 1.2322(5) 0.0034(2) 0.096(2) Uani 1 1 d . . . . .
H5P H 0.1977 1.3039 0.0019 0.115 Uiso 1 1 calc R U . . .
C2P C 0.1749(2) 1.0277(5) 0.00784(18) 0.0822(16) Uani 1 1 d . . . . .
H2P H 0.1688 0.9563 0.0077 0.099 Uiso 1 1 calc R U . . .


_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
O5D C11D 1.213(9) . ?
O6D C11D 1.242(10) . ?
O6D Mg1 1.995(6) 1_565 ?
C11D C10D 1.526(10) . ?
C10D O4D 1.349(7) . ?
C11K O5DK 1.140(14) . ?
C11K O6DK 1.256(15) . ?
C11K C10K 1.640(18) . ?
C10K O4D 1.357(10) . ?
O9WK Mg1 2.157(19) 1_565 ?
C8B O1B 1.377(5) . ?
C8B C9BK 1.470(18) . ?
C8B C9B 1.527(6) . ?
O2B C9B 1.218(6) . ?
O3B C9B 1.271(6) . ?
O3BK C9BK 1.30(4) . ?
O2BK C9BK 1.19(4) . ?
O3C C9C 1.347(11) . ?
O2C C9C 1.282(10) . ?
O3CK C9C 1.317(16) . ?
O2CK C9C 1.250(16) . ?
C8C O1C 1.405(5) . ?
C8C C9C 1.436(10) . ?
O5E C11E 1.222(5) . ?
O5E Mg1 2.149(3) 4_455 ?
O2W Mg1 2.080(3) . ?
O3W Mg1 2.040(3) . ?
O6E C11E 1.313(5) . ?
C11E C10E 1.504(6) . ?
O1W Mg1 2.061(3) . ?
Mg1 O6D 1.995(6) 1_545 ?
Mg1 O5B 2.104(3) . ?
Mg1 O5E 2.149(3) 4_445 ?
Mg1 O9WK 2.157(19) 1_545 ?
O4B C6B 1.369(4) . ?
O4B C10B 1.394(4) . ?
O1A C3A 1.386(4) . ?
O1A C8A 1.419(4) . ?
O5B C11B 1.284(4) . ?
O4C C6C 1.373(5) . ?
O4C C10C 1.413(5) . ?
O6B C11B 1.205(4) . ?
O1D C3D 1.375(5) . ?
O1D C8D 1.395(5) . ?
O1E C3E 1.382(4) . ?
O1E C8E 1.415(4) . ?
O4A C6A 1.389(4) . ?
O4A C10A 1.418(5) . ?
O2A C9A 1.245(5) . ?
C7B C6B 1.382(5) . ?
C7B C2B 1.396(5) . ?
O1B C3B 1.380(4) . ?
O6A C11A 1.247(5) . ?
N2P C9P 1.325(5) . ?
N2P C8P 1.341(5) . ?
N2P C11P 1.471(5) . ?
O1C C3C 1.372(5) . ?
O2D C9D 1.229(5) . ?
O2E C9E 1.240(5) . ?
C2E C7E 1.395(5) . ?
C2E C3E 1.402(5) . ?
C2E C1E 1.511(5) . ?
O3A C9A 1.275(5) . ?
O4D C6D 1.394(5) . ?
C6B C5B 1.405(5) . ?
O5A C11A 1.271(5) . ?
O3E C9E 1.270(5) . ?
O4E C6E 1.384(5) . ?
O4E C10E 1.396(5) . ?
C3A C4A 1.390(5) . ?
C3A C2A 1.390(5) . ?
C7A C6A 1.383(5) . ?
C7A C2A 1.403(5) . ?
C5B C4B 1.381(5) . ?
C5B C1C 1.515(5) . ?
C3E C4E 1.396(5) . ?
C5D C6D 1.390(5) . ?
C5D C4D 1.392(5) . ?
C5D C1E 1.519(5) . ?
C11B C10B 1.534(5) . ?
C4D C3D 1.401(5) . ?
C8A C9A 1.496(5) . ?
C2A C1A 1.521(5) . ?
C4A C5A 1.393(5) . ?
C5C C4C 1.380(6) . ?
C5C C6C 1.404(5) . ?
C5C C1D 1.528(5) . ?
C6C C7C 1.389(5) . ?
C7E C6E 1.387(6) . ?
C5A C6A 1.393(5) . ?
C5A C1B 1.514(5) . ?
C9E C8E 1.504(6) . ?
O5C C11C 1.286(5) . ?
O6C C11C 1.240(5) . ?
C3B C2B 1.389(5) . ?
C3B C4B 1.392(6) . ?
C2B C1B 1.513(5) . ?
C4E C5E 1.388(5) . ?
C7D C6D 1.396(6) . ?
C7D C2D 1.379(6) . ?
C2D C3D 1.392(5) . ?
C2D C1D 1.523(5) . ?
C6P C7P 1.377(5) . ?
C6P C10P 1.392(5) . ?
C6P C3P 1.482(5) . ?
O3D C9D 1.271(5) . ?
C7C C2C 1.388(6) . ?
C5E C6E 1.397(5) . ?
C5E C1A 1.507(5) . ?
C1C C2C 1.521(5) . ?
C2C C3C 1.399(5) . ?
C11A C10A 1.506(6) . ?
C10C C11C 1.477(6) . ?
C3C C4C 1.401(6) . ?
C3P C2P 1.360(7) . ?
C3P C4P 1.393(7) . ?
C8P C7P 1.361(6) . ?
C8D C9D 1.509(6) . ?
C10P C9P 1.358(6) . ?
N1P C5P 1.286(7) . ?
N1P C1P 1.282(8) . ?
C4P C5P 1.368(8) . ?
C1P C2P 1.486(8) . ?

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
C11D O6D Mg1 140.7(5) . 1_565 ?
O5D C11D O6D 122.7(8) . . ?
O5D C11D C10D 118.9(6) . . ?
O6D C11D C10D 118.3(7) . . ?
O4D C10D C11D 119.0(6) . . ?
O5DK C11K O6DK 129.3(13) . . ?
O5DK C11K C10K 120.7(10) . . ?
O6DK C11K C10K 109.3(10) . . ?
O4D C10K C11K 98.1(7) . . ?
O1B C8B C9BK 104.3(14) . . ?
O1B C8B C9B 107.6(4) . . ?
O2B C9B O3B 125.3(5) . . ?
O2B C9B C8B 121.7(4) . . ?
O3B C9B C8B 112.9(4) . . ?
O2BK C9BK O3BK 139(3) . . ?
O2BK C9BK C8B 104(2) . . ?
O3BK C9BK C8B 114(3) . . ?
O1C C8C C9C 108.4(5) . . ?
C11E O5E Mg1 133.6(2) . 4_455 ?
O5E C11E O6E 124.2(4) . . ?
O5E C11E C10E 123.7(3) . . ?
O6E C11E C10E 112.1(3) . . ?
O2CK C9C O3CK 122.9(16) . . ?
O2C C9C O3C 133.4(9) . . ?
O2CK C9C C8C 114.9(14) . . ?
O2C C9C C8C 116.3(7) . . ?
O3CK C9C C8C 118.9(14) . . ?
O3C C9C C8C 110.0(8) . . ?
O6D Mg1 O3W 85.8(2) 1_545 . ?
O6D Mg1 O1W 90.1(3) 1_545 . ?
O3W Mg1 O1W 97.38(13) . . ?
O6D Mg1 O2W 175.8(3) 1_545 . ?
O3W Mg1 O2W 90.75(13) . . ?
O1W Mg1 O2W 87.87(15) . . ?
O6D Mg1 O5B 93.0(2) 1_545 . ?
O3W Mg1 O5B 174.04(13) . . ?
O1W Mg1 O5B 88.46(12) . . ?
O2W Mg1 O5B 90.65(13) . . ?
O6D Mg1 O5E 96.7(3) 1_545 4_445 ?
O3W Mg1 O5E 90.87(12) . 4_445 ?
O1W Mg1 O5E 169.65(13) . 4_445 ?
O2W Mg1 O5E 85.77(13) . 4_445 ?
O5B Mg1 O5E 83.46(11) . 4_445 ?
O3W Mg1 O9WK 94.0(5) . 1_545 ?
O1W Mg1 O9WK 99.1(5) . 1_545 ?
O2W Mg1 O9WK 171.0(5) . 1_545 ?
O5B Mg1 O9WK 83.8(5) . 1_545 ?
O5E Mg1 O9WK 86.5(5) 4_445 1_545 ?
C6B O4B C10B 118.5(3) . . ?
C3A O1A C8A 117.2(3) . . ?
C11B O5B Mg1 132.1(2) . . ?
C6C O4C C10C 117.8(3) . . ?
C3D O1D C8D 119.0(3) . . ?
C3E O1E C8E 118.3(3) . . ?
C6A O4A C10A 119.2(3) . . ?
C6B C7B C2B 120.6(3) . . ?
C8B O1B C3B 119.1(3) . . ?
C9P N2P C8P 119.0(3) . . ?
C9P N2P C11P 121.1(3) . . ?
C8P N2P C11P 119.8(3) . . ?
C3C O1C C8C 117.8(4) . . ?
C7E C2E C3E 118.3(3) . . ?
C7E C2E C1E 119.7(3) . . ?
C3E C2E C1E 121.7(3) . . ?
C10D O4D C6D 130.5(4) . . ?
C10K O4D C6D 116.1(5) . . ?
O4B C6B C7B 124.7(3) . . ?
O4B C6B C5B 114.3(3) . . ?
C7B C6B C5B 121.0(3) . . ?
C6E O4E C10E 118.7(3) . . ?
O1A C3A C4A 123.3(3) . . ?
O1A C3A C2A 115.9(3) . . ?
C4A C3A C2A 120.8(3) . . ?
C6A C7A C2A 120.8(3) . . ?
C4B C5B C6B 118.1(3) . . ?
C4B C5B C1C 121.4(3) . . ?
C6B C5B C1C 120.2(3) . . ?
O1E C3E C4E 123.6(3) . . ?
O1E C3E C2E 115.7(3) . . ?
C4E C3E C2E 120.6(3) . . ?
C6D C5D C4D 118.4(3) . . ?
C6D C5D C1E 121.8(3) . . ?
C4D C5D C1E 119.7(3) . . ?
O6B C11B O5B 125.9(3) . . ?
O6B C11B C10B 121.9(3) . . ?
O5B C11B C10B 112.2(3) . . ?
C5D C4D C3D 120.7(3) . . ?
O1A C8A C9A 110.3(3) . . ?
O4B C10B C11B 108.2(3) . . ?
C3A C2A C7A 118.3(3) . . ?
C3A C2A C1A 120.2(3) . . ?
C7A C2A C1A 121.5(3) . . ?
C2E C1E C5D 109.9(3) . . ?
C5A C4A C3A 120.6(3) . . ?
C4C C5C C6C 118.2(3) . . ?
C4C C5C C1D 121.8(3) . . ?
C6C C5C C1D 120.0(4) . . ?
O4C C6C C7C 124.4(3) . . ?
O4C C6C C5C 114.5(3) . . ?
C7C C6C C5C 121.0(4) . . ?
C6E C7E C2E 120.6(3) . . ?
O2A C9A O3A 124.7(4) . . ?
O2A C9A C8A 117.9(4) . . ?
O3A C9A C8A 117.4(3) . . ?
C4A C5A C6A 118.7(3) . . ?
C4A C5A C1B 119.7(3) . . ?
C6A C5A C1B 121.6(3) . . ?
O2E C9E O3E 125.2(4) . . ?
O2E C9E C8E 120.9(4) . . ?
O3E C9E C8E 113.9(4) . . ?
C2B C3B O1B 117.9(3) . . ?
C2B C3B C4B 121.0(3) . . ?
O1B C3B C4B 120.6(3) . . ?
C3B C2B C7B 118.3(3) . . ?
C3B C2B C1B 121.3(3) . . ?
C7B C2B C1B 120.0(3) . . ?
C5E C4E C3E 121.0(3) . . ?
C6D C7D C2D 121.5(3) . . ?
C3D C2D C7D 118.4(3) . . ?
C3D C2D C1D 120.4(3) . . ?
C7D C2D C1D 121.2(3) . . ?
C5B C4B C3B 120.9(3) . . ?
C7P C6P C10P 116.2(4) . . ?
C7P C6P C3P 123.0(3) . . ?
C10P C6P C3P 120.8(3) . . ?
C6C C7C C2C 120.4(3) . . ?
C4E C5E C6E 118.1(3) . . ?
C4E C5E C1A 121.8(3) . . ?
C6E C5E C1A 120.1(3) . . ?
C5B C1C C2C 110.5(3) . . ?
O4A C6A C5A 114.6(3) . . ?
O4A C6A C7A 124.7(3) . . ?
C5A C6A C7A 120.6(3) . . ?
C7C C2C C3C 118.9(4) . . ?
C7C C2C C1C 121.1(3) . . ?
C3C C2C C1C 120.0(4) . . ?
O6A C11A O5A 121.9(4) . . ?
O6A C11A C10A 120.7(3) . . ?
O5A C11A C10A 117.4(4) . . ?
O4C C10C C11C 108.2(3) . . ?
O1C C3C C4C 123.5(4) . . ?
O1C C3C C2C 116.3(4) . . ?
C4C C3C C2C 120.2(4) . . ?
O1D C3D C2D 115.8(3) . . ?
O1D C3D C4D 123.6(3) . . ?
C2D C3D C4D 120.6(3) . . ?
O6C C11C O5C 124.2(4) . . ?
O6C C11C C10C 118.9(4) . . ?
O5C C11C C10C 116.9(4) . . ?
C5C C4C C3C 121.1(4) . . ?
C5A C1B C2B 110.1(3) . . ?
C2P C3P C4P 116.7(5) . . ?
C2P C3P C6P 122.1(4) . . ?
C4P C3P C6P 121.2(4) . . ?
C5E C1A C2A 112.7(3) . . ?
N2P C8P C7P 121.5(4) . . ?
O1D C8D C9D 109.9(3) . . ?
O4D C6D C7D 121.6(3) . . ?
O4D C6D C5D 117.9(3) . . ?
C7D C6D C5D 120.4(3) . . ?
C9P C10P C6P 120.7(4) . . ?
O1E C8E C9E 109.7(3) . . ?
C5P N1P C1P 122.9(5) . . ?
O4A C10A C11A 113.0(3) . . ?
O4E C6E C7E 124.1(4) . . ?
O4E C6E C5E 114.5(3) . . ?
C7E C6E C5E 121.3(3) . . ?
C8P C7P C6P 120.8(4) . . ?
O2D C9D O3D 124.5(4) . . ?
O2D C9D C8D 122.5(4) . . ?
O3D C9D C8D 112.9(4) . . ?
C5C C1D C2D 112.3(3) . . ?
N2P C9P C10P 121.8(4) . . ?
O4E C10E C11E 106.8(3) . . ?
C5P C4P C3P 122.2(5) . . ?
N1P C1P C2P 120.1(5) . . ?
N1P C5P C4P 120.4(6) . . ?
C3P C2P C1P 117.7(5) . . ?

_refine_diff_density_max         0.995
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.104

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2040338'
loop_
_audit_author_name
_audit_author_address
'Helena Butkiewicz'
;Insitute of Physical Chemistry Polish Academy of Sciences
Poland
;
_audit_update_record             
;
2020-10-23 deposited with the CCDC.	2020-12-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT201_shelx               
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          2 Report
RESPONSE:  O6C and O6D atoms belong to carboxyl groups
which are part of disorder models and have partial occupancies.
;
_vrf_PLAT306_shelx               
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O2W Check 
RESPONSE: It was not possible to locate hydrogen atoms 
of all water molecules from difference map
;
_vrf_PLAT430_shelx               
;
PROBLEM: Short Inter D...A Contact  O2W      ..O4W      .       2.79 Ang.  
RESPONSE: The distances between oxygen atoms suggest hydrogen bonding, but it was 
not possible to locate hydrogen atoms of all water molecules from difference map.
;
# end Validation Reply Form  
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H48 O30, C14 H18 N2, 6.5 (H2 O)'
_chemical_formula_sum            'C69 H79 N2 O36.50'
_chemical_formula_weight         1520.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   21.8515(14)
_cell_length_b                   12.3750(6)
_cell_length_c                   27.435(2)
_cell_angle_alpha                90
_cell_angle_beta                 112.883(9)
_cell_angle_gamma                90
_cell_volume                     6834.9(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    6120
_cell_measurement_theta_min      3.2990
_cell_measurement_theta_max      67.5150

_exptl_crystal_description       longitudinal_block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_F_000             3196
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    1.036
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.67839
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.496
_oxdiff_exptl_absorpt_empirical_full_max 2.296
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2974
_diffrn_reflns_number            43895
_diffrn_reflns_av_unetI/netI     0.0982
_diffrn_reflns_av_R_equivalents  0.0841
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.296
_diffrn_reflns_theta_max         67.804
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             12194
_reflns_number_gt                6852
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1322P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12194
_refine_ls_number_parameters     975
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1278
_refine_ls_R_factor_gt           0.0716
_refine_ls_wR_factor_ref         0.2038
_refine_ls_wR_factor_gt          0.1803
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_restrained_S_all      0.883
_refine_ls_shift/su_max          0.001
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1W O -0.27551(16) 0.5947(3) 0.19870(12) 0.0335(7) Uani 1 1 d D . . . .
H1W1 H -0.284(3) 0.592(5) 0.1621(7) 0.050 Uiso 1 1 d D U . . .
H1W2 H -0.317(3) 0.545(5) 0.200(2) 0.050 Uiso 1 1 d . U . . .
O3W O 0.37250(19) 1.0636(3) 0.55363(14) 0.0463(8) Uani 1 1 d . . . . .
O2W O 0.3722(2) 0.8213(3) 0.67170(16) 0.0532(9) Uani 1 1 d . . . . .
O4W O 0.3653(5) 0.6667(8) 0.5958(4) 0.075(3) Uiso 0.541(10) 1 d . . P A 1
O6W O 0.5329(6) 0.7655(9) 0.5364(5) 0.093(4) Uiso 0.541(10) 1 d . . P A 1
O7W O 0.3988(5) 0.7296(7) 0.5156(4) 0.073(3) Uiso 0.541(10) 1 d . . P A 1
O6W2 O 0.5278(10) 0.8166(16) 0.5008(9) 0.142(7) Uiso 0.459(10) 1 d . . P A 2
O7W2 O 0.4825(11) 0.6909(18) 0.5491(10) 0.167(9) Uiso 0.459(10) 1 d . . P A 2
O4W2 O 0.4180(12) 0.6765(17) 0.6116(9) 0.152(8) Uiso 0.459(10) 1 d . . P A 2
O6C O 0.4956(5) 0.6247(11) 0.4532(5) 0.119(5) Uiso 0.63(2) 1 d D . P B 1
O6C2 O 0.4873(7) 0.5646(12) 0.4743(6) 0.068(6) Uiso 0.37(2) 1 d . . P B 2
O5W O 0.4863(5) 0.7729(8) 0.3924(4) 0.075(3) Uiso 0.5 1 d . . P C 2
O6D O 0.4313(4) 0.9743(10) 0.4598(4) 0.064(4) Uiso 0.53(2) 1 d D . P D 1
O6D2 O 0.4179(6) 1.0222(11) 0.4409(5) 0.065(4) Uiso 0.47(2) 1 d . . P D 2
O5C O 0.3823(3) 0.6006(4) 0.4378(2) 0.0840(16) Uani 1 1 d . . . . .
C11C C 0.4365(4) 0.5693(8) 0.4317(4) 0.093(3) Uani 1 1 d D . . . .
O4A O 0.17646(14) 0.5385(2) 0.56917(10) 0.0227(6) Uani 1 1 d . . . . .
O5A O 0.27733(15) 0.6427(2) 0.69414(12) 0.0344(7) Uani 1 1 d . . . . .
H5A H 0.3074 0.6151 0.7193 0.052 Uiso 1 1 calc R U . . .
O6A O 0.28515(18) 0.4897(3) 0.65283(13) 0.0449(8) Uani 1 1 d . . . . .
O1A O -0.04046(14) 0.6324(2) 0.38580(10) 0.0243(6) Uani 1 1 d . . . . .
O2A O -0.12152(16) 0.6766(2) 0.28599(12) 0.0395(8) Uani 1 1 d . . . . .
O3A O -0.18174(14) 0.5291(2) 0.28231(11) 0.0310(7) Uani 1 1 d . . . . .
H3A H -0.2046 0.5523 0.2528 0.047 Uiso 1 1 calc R U . . .
O4E O 0.14772(13) 0.8935(2) 0.48641(10) 0.0214(6) Uani 1 1 d . . . . .
O5E O 0.19703(14) 0.9106(2) 0.59092(11) 0.0286(6) Uani 1 1 d . . . . .
O6E O 0.29594(15) 0.9641(2) 0.59391(12) 0.0301(6) Uani 1 1 d . . . . .
H6E H 0.3083 0.9453 0.6249 0.045 Uiso 0.11(10) 1 calc R U . . .
O1E O 0.01144(13) 0.9071(2) 0.26929(10) 0.0213(5) Uani 1 1 d . . . . .
O2E O -0.05836(15) 1.0722(2) 0.29493(12) 0.0284(6) Uani 1 1 d . . . . .
O3E O -0.14513(14) 0.9631(2) 0.27539(12) 0.0304(6) Uani 1 1 d . . . . .
O4D O 0.27463(15) 0.8993(2) 0.36402(12) 0.0304(6) Uani 1 1 d . . . . .
O5D O 0.32810(18) 0.9819(3) 0.45783(14) 0.0462(8) Uani 1 1 d . . . . .
H5D H 0.3464 1.0226 0.4829 0.069 Uiso 1 1 calc R U . . .
O1D O 0.12702(18) 0.6340(3) 0.19785(15) 0.0498(9) Uani 1 1 d . . . . .
O2D O 0.0373(2) 0.4724(3) 0.16148(17) 0.0621(11) Uani 1 1 d . . . . .
O3D O -0.0308(2) 0.5821(3) 0.09864(18) 0.0657(12) Uani 1 1 d . . . . .
H3D H -0.0512 0.5257 0.0875 0.099 Uiso 1 1 calc R U . . .
O4C O 0.36766(16) 0.5282(3) 0.34326(16) 0.0459(9) Uani 1 1 d . . . . .
O1C O 0.15396(13) 0.2532(2) 0.30166(11) 0.0234(6) Uani 1 1 d . . . . .
O2C O 0.04288(14) 0.1586(2) 0.29312(11) 0.0253(6) Uani 1 1 d . . . . .
H2C H 0.0103 0.1204 0.2881 0.038 Uiso 1 1 calc R U . . .
O3C O 0.00165(18) 0.1645(3) 0.20450(13) 0.0485(9) Uani 1 1 d . . . . .
O4B O 0.32038(14) 0.3290(2) 0.49013(12) 0.0312(7) Uani 1 1 d . . . . .
O5B O 0.41075(18) 0.4318(3) 0.62169(14) 0.0446(8) Uani 1 1 d . . . . .
H5B H 0.4242 0.4040 0.6511 0.067 Uiso 1 1 calc R U . . .
O6B O 0.36739(19) 0.2671(3) 0.59592(15) 0.0485(9) Uani 1 1 d . . . . .
O1B O 0.05240(12) 0.23496(19) 0.41805(10) 0.0198(5) Uani 1 1 d . . . . .
O3B O -0.06892(14) 0.0575(2) 0.42825(11) 0.0274(6) Uani 1 1 d . . . . .
H3B H -0.1089 0.0655 0.4201 0.041 Uiso 1 1 calc R U . . .
O2B O -0.07680(14) 0.2218(2) 0.39144(11) 0.0251(6) Uani 1 1 d . . . . .
C5A C 0.08548(19) 0.4762(3) 0.49484(14) 0.0184(7) Uani 1 1 d . . . . .
C4A C 0.03050(19) 0.4976(3) 0.44853(14) 0.0187(7) Uani 1 1 d . . . . .
H4A H 0.0064 0.4405 0.4279 0.022 Uiso 1 1 calc R U . . .
C3A C 0.01106(19) 0.6039(3) 0.43262(14) 0.0179(7) Uani 1 1 d . . . . .
C2A C 0.04462(19) 0.6909(3) 0.46399(14) 0.0163(7) Uani 1 1 d . . . . .
C7A C 0.09919(19) 0.6693(3) 0.51032(14) 0.0178(7) Uani 1 1 d . . . . .
H7A H 0.1219 0.7262 0.5319 0.021 Uiso 1 1 calc R U . . .
C6A C 0.12033(18) 0.5640(3) 0.52488(14) 0.0182(7) Uani 1 1 d . . . . .
C1A C 0.02178(19) 0.8064(3) 0.44766(14) 0.0169(7) Uani 1 1 d . . . . .
H1A1 H -0.0262 0.8077 0.4298 0.020 Uiso 1 1 calc R U . . .
H1A2 H 0.0340 0.8513 0.4790 0.020 Uiso 1 1 calc R U . . .
C5E C 0.05238(18) 0.8515(3) 0.41144(14) 0.0166(7) Uani 1 1 d . . . . .
C4E C 0.01685(19) 0.8556(3) 0.35715(14) 0.0179(7) Uani 1 1 d . . . . .
H4E H -0.0267 0.8304 0.3429 0.022 Uiso 1 1 calc R U . . .
C3E C 0.04554(19) 0.8972(3) 0.32333(14) 0.0169(7) Uani 1 1 d . . . . .
C2E C 0.11204(19) 0.9291(3) 0.34375(14) 0.0170(7) Uani 1 1 d . . . . .
C7E C 0.14747(19) 0.9273(3) 0.39804(14) 0.0181(7) Uani 1 1 d . . . . .
H7E H 0.1915 0.9503 0.4121 0.022 Uiso 1 1 calc R U . . .
C6E C 0.11738(19) 0.8911(3) 0.43175(14) 0.0181(7) Uani 1 1 d . . . . .
C1E C 0.1448(2) 0.9619(3) 0.30640(15) 0.0190(7) Uani 1 1 d . . . . .
H1E1 H 0.1789 1.0154 0.3233 0.023 Uiso 1 1 calc R U . . .
H1E2 H 0.1120 0.9940 0.2747 0.023 Uiso 1 1 calc R U . . .
C5D C 0.1754(2) 0.8638(3) 0.29160(15) 0.0194(7) Uani 1 1 d . . . . .
C4D C 0.1375(2) 0.8006(3) 0.24843(16) 0.0236(8) Uani 1 1 d . . . . .
H4D H 0.0947 0.8220 0.2269 0.028 Uiso 1 1 calc R U . . .
C3D C 0.1635(2) 0.7054(3) 0.23728(17) 0.0280(9) Uani 1 1 d . . . . .
C2D C 0.2281(2) 0.6741(3) 0.26665(16) 0.0237(8) Uani 1 1 d . . . . .
C7D C 0.2666(2) 0.7395(3) 0.30908(16) 0.0239(8) Uani 1 1 d . . . . .
H7D H 0.3103 0.7201 0.3293 0.029 Uiso 1 1 calc R U . . .
C6D C 0.2406(2) 0.8327(3) 0.32145(15) 0.0218(8) Uani 1 1 d . . . . .
C1D C 0.2572(2) 0.5714(3) 0.25378(17) 0.0271(9) Uani 1 1 d . . . . .
H1D1 H 0.2308 0.5502 0.2176 0.033 Uiso 1 1 calc R U . . .
H1D2 H 0.3019 0.5861 0.2563 0.033 Uiso 1 1 calc R U . . .
C5C C 0.2592(2) 0.4796(3) 0.29034(16) 0.0238(8) Uani 1 1 d . . . . .
C4C C 0.2046(2) 0.4114(3) 0.27862(16) 0.0215(8) Uani 1 1 d . . . . .
H4C H 0.1666 0.4236 0.2484 0.026 Uiso 1 1 calc R U . . .
C3C C 0.20628(19) 0.3246(3) 0.31192(15) 0.0200(8) Uani 1 1 d . . . . .
C2C C 0.2618(2) 0.3067(3) 0.35859(16) 0.0217(8) Uani 1 1 d . . . . .
C7C C 0.3160(2) 0.3753(3) 0.37016(18) 0.0267(9) Uani 1 1 d . . . . .
H7C H 0.3535 0.3646 0.4010 0.032 Uiso 1 1 calc R U . . .
C6C C 0.3152(2) 0.4602(3) 0.33627(18) 0.0286(9) Uani 1 1 d . . . . .
C1C C 0.2647(2) 0.2142(3) 0.39609(16) 0.0226(8) Uani 1 1 d . . . . .
H1C1 H 0.2465 0.1494 0.3757 0.027 Uiso 1 1 calc R U . . .
H1C2 H 0.3106 0.1998 0.4188 0.027 Uiso 1 1 calc R U . . .
C5B C 0.22604(19) 0.2405(3) 0.42978(15) 0.0190(7) Uani 1 1 d . . . . .
C4B C 0.15976(19) 0.2116(3) 0.41370(14) 0.0183(7) Uani 1 1 d . . . . .
H4B H 0.1406 0.1663 0.3847 0.022 Uiso 1 1 calc R U . . .
C3B C 0.12151(18) 0.2494(3) 0.44045(14) 0.0168(7) Uani 1 1 d . . . . .
C2B C 0.14840(19) 0.3138(3) 0.48577(14) 0.0189(7) Uani 1 1 d . . . . .
C7B C 0.2162(2) 0.3381(3) 0.50383(15) 0.0234(8) Uani 1 1 d . . . . .
H7B H 0.2361 0.3781 0.5347 0.028 Uiso 1 1 calc R U . . .
C6B C 0.25419(19) 0.3036(3) 0.47641(15) 0.0210(8) Uani 1 1 d . . . . .
C1B C 0.1059(2) 0.3607(3) 0.51215(15) 0.0227(8) Uani 1 1 d . . . . .
H1B1 H 0.1302 0.3590 0.5502 0.027 Uiso 1 1 calc R U . . .
H1B2 H 0.0664 0.3166 0.5038 0.027 Uiso 1 1 calc R U . . .
C11A C 0.2050(2) 0.6242(3) 0.60569(16) 0.0261(8) Uani 1 1 d . . . . .
H11A H 0.1717 0.6567 0.6164 0.031 Uiso 1 1 calc R U . . .
H11B H 0.2223 0.6796 0.5895 0.031 Uiso 1 1 calc R U . . .
C12A C 0.2599(2) 0.5767(3) 0.65276(17) 0.0278(9) Uani 1 1 d . . . . .
C8A C -0.0898(2) 0.5552(3) 0.36023(15) 0.0233(8) Uani 1 1 d . . . . .
H8A1 H -0.1169 0.5431 0.3805 0.028 Uiso 1 1 calc R U . . .
H8A2 H -0.0693 0.4872 0.3576 0.028 Uiso 1 1 calc R U . . .
C9A C -0.13257(19) 0.5955(3) 0.30570(15) 0.0227(8) Uani 1 1 d . . . . .
C10E C 0.2119(2) 0.9387(3) 0.50941(15) 0.0232(8) Uani 1 1 d . . . . .
H10A H 0.2111 1.0125 0.4972 0.028 Uiso 1 1 calc R U . . .
H10B H 0.2425 0.8975 0.4988 0.028 Uiso 1 1 calc R U . . .
C11E C 0.2352(2) 0.9374(3) 0.56918(16) 0.0238(8) Uani 1 1 d . . . . .
C8E C -0.0589(2) 0.9024(3) 0.25043(15) 0.0220(8) Uani 1 1 d . . . . .
H8E1 H -0.0719 0.8309 0.2572 0.026 Uiso 1 1 calc R U . . .
H8E2 H -0.0773 0.9133 0.2124 0.026 Uiso 1 1 calc R U . . .
C9E C -0.0890(2) 0.9866(3) 0.27588(15) 0.0231(8) Uani 1 1 d . . . . .
C10D C 0.3433(2) 0.8837(4) 0.3899(2) 0.0422(11) Uani 1 1 d . . . . .
H10C H 0.3651 0.8986 0.3658 0.051 Uiso 1 1 calc R U . . .
H10D H 0.3525 0.8093 0.4016 0.051 Uiso 1 1 calc R U . . .
C11D C 0.3688(2) 0.9575(5) 0.4359(2) 0.0521(14) Uani 1 1 d D . . . .
C8D C 0.0610(3) 0.6628(5) 0.1631(3) 0.0658(19) Uani 1 1 d . . . . .
H8D1 H 0.0622 0.7067 0.1342 0.079 Uiso 1 1 calc R U . . .
H8D2 H 0.0397 0.7042 0.1822 0.079 Uiso 1 1 calc R U . . .
C9D C 0.0232(3) 0.5616(5) 0.1421(2) 0.0477(12) Uani 1 1 d . . . . .
C10C C 0.4284(3) 0.5132(5) 0.3861(3) 0.0637(18) Uani 1 1 d . . . . .
H10E H 0.4336 0.4367 0.3945 0.076 Uiso 1 1 calc R U . . .
H10F H 0.4639 0.5340 0.3750 0.076 Uiso 1 1 calc R U . . .
C8C C 0.1010(2) 0.2585(3) 0.25052(16) 0.0237(8) Uani 1 1 d . . . . .
H8C1 H 0.1171 0.2353 0.2239 0.028 Uiso 1 1 calc R U . . .
H8C2 H 0.0858 0.3325 0.2428 0.028 Uiso 1 1 calc R U . . .
C9C C 0.0439(2) 0.1873(3) 0.24831(17) 0.0280(9) Uani 1 1 d . . . . .
C10B C 0.3500(2) 0.4076(4) 0.53093(18) 0.0379(11) Uani 1 1 d . . . . .
H10G H 0.3174 0.4627 0.5285 0.045 Uiso 1 1 calc R U . . .
H10H H 0.3865 0.4423 0.5253 0.045 Uiso 1 1 calc R U . . .
C11B C 0.3754(2) 0.3592(4) 0.58544(19) 0.0358(10) Uani 1 1 d . . . . .
C8B C 0.02907(19) 0.1327(3) 0.42676(16) 0.0216(8) Uani 1 1 d . . . . .
H8B1 H 0.0514 0.1116 0.4635 0.026 Uiso 1 1 calc R U . . .
H8B2 H 0.0376 0.0782 0.4048 0.026 Uiso 1 1 calc R U . . .
C9B C -0.04457(19) 0.1436(3) 0.41263(15) 0.0209(8) Uani 1 1 d . . . . .
N1P N 0.1319(2) 0.5687(3) 0.35740(18) 0.0433(11) Uani 1 1 d . . . . .
N2P N -0.1708(3) 0.3097(3) 0.21583(18) 0.0490(11) Uani 1 1 d . . . . .
C1P C 0.0807(3) 0.6228(4) 0.3190(3) 0.0592(18) Uani 1 1 d . . . . .
H1P H 0.0859 0.6957 0.3135 0.071 Uiso 1 1 calc R U . . .
C2P C 0.0225(3) 0.5731(4) 0.2888(3) 0.0585(18) Uani 1 1 d . . . . .
H2P H -0.0111 0.6117 0.2630 0.070 Uiso 1 1 calc R U . . .
C3P C 0.0139(3) 0.4640(4) 0.2969(2) 0.0405(12) Uani 1 1 d . . . . .
C4P C 0.0657(2) 0.4102(3) 0.33686(18) 0.0332(10) Uani 1 1 d . . . . .
H4P H 0.0607 0.3379 0.3438 0.040 Uiso 1 1 calc R U . . .
C5P C 0.1235(3) 0.4623(3) 0.3657(2) 0.0372(11) Uani 1 1 d . . . . .
H5P H 0.1577 0.4246 0.3915 0.045 Uiso 1 1 calc R U . . .
C6P C -0.0492(3) 0.4072(4) 0.2670(2) 0.0395(11) Uani 1 1 d . . . . .
C7P C -0.0879(3) 0.4304(5) 0.2142(2) 0.0576(17) Uani 1 1 d . . . . .
H7P H -0.0729 0.4794 0.1957 0.069 Uiso 1 1 calc R U . . .
C8P C -0.1483(3) 0.3809(5) 0.1897(2) 0.0582(15) Uani 1 1 d . . . . .
H8P H -0.1741 0.3967 0.1546 0.070 Uiso 1 1 calc R U . . .
C9P C -0.1333(3) 0.2832(4) 0.2659(2) 0.0399(11) Uani 1 1 d . . . . .
H9P H -0.1491 0.2327 0.2832 0.048 Uiso 1 1 calc R U . . .
C10P C -0.0731(3) 0.3283(3) 0.29174(19) 0.0373(11) Uani 1 1 d . . . . .
H10P H -0.0473 0.3069 0.3261 0.045 Uiso 1 1 calc R U . . .
C13P C 0.1985(3) 0.6192(4) 0.3899(3) 0.0586(17) Uani 1 1 d . . . . .
H13A H 0.2335 0.5739 0.3876 0.070 Uiso 1 1 calc R U . . .
H13B H 0.2014 0.6891 0.3749 0.070 Uiso 1 1 calc R U . . .
C12P C -0.2849(4) 0.3062(5) 0.1413(3) 0.0618(16) Uani 1 1 d . . . . .
H12A H -0.2907 0.3817 0.1463 0.093 Uiso 1 1 calc R U . . .
H12B H -0.3270 0.2701 0.1303 0.093 Uiso 1 1 calc R U . . .
H12C H -0.2671 0.2976 0.1146 0.093 Uiso 1 1 calc R U . . .
C11P C -0.2388(4) 0.2591(5) 0.1911(3) 0.0655(18) Uani 1 1 d . . . . .
H11C H -0.2332 0.1833 0.1850 0.079 Uiso 1 1 calc R U . . .
H11D H -0.2595 0.2628 0.2166 0.079 Uiso 1 1 calc R U . . .
C14P C 0.2096(3) 0.6338(4) 0.4469(3) 0.0592(16) Uani 1 1 d . . . . .
H14A H 0.1754 0.6791 0.4495 0.089 Uiso 1 1 calc R U . . .
H14B H 0.2521 0.6669 0.4653 0.089 Uiso 1 1 calc R U . . .
H14C H 0.2085 0.5646 0.4624 0.089 Uiso 1 1 calc R U . . .


_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
O6C C11C 1.376(9) . ?
O6C2 C11C 1.261(16) . ?
O6D C11D 1.280(7) . ?
O6D2 C11D 1.302(12) . ?
O5C C11C 1.317(10) . ?
C11C C10C 1.382(12) . ?
O4A C6A 1.386(5) . ?
O4A C11A 1.425(5) . ?
O5A C12A 1.329(5) . ?
O6A C12A 1.208(5) . ?
O1A C3A 1.384(5) . ?
O1A C8A 1.407(5) . ?
O2A C9A 1.207(5) . ?
O3A C9A 1.306(5) . ?
O4E C6E 1.384(4) . ?
O4E C10E 1.411(5) . ?
O5E C11E 1.243(5) . ?
O6E C11E 1.278(5) . ?
O1E C3E 1.382(4) . ?
O1E C8E 1.420(5) . ?
O2E C9E 1.253(5) . ?
O3E C9E 1.257(5) . ?
O4D C6D 1.386(5) . ?
O4D C10D 1.401(6) . ?
O5D C11D 1.289(6) . ?
O1D C3D 1.385(5) . ?
O1D C8D 1.431(7) . ?
O2D C9D 1.211(7) . ?
O3D C9D 1.336(7) . ?
O4C C6C 1.374(5) . ?
O4C C10C 1.402(7) . ?
O1C C3C 1.384(5) . ?
O1C C8C 1.432(5) . ?
O2C C9C 1.288(5) . ?
O3C C9C 1.230(5) . ?
O4B C6B 1.382(5) . ?
O4B C10B 1.434(5) . ?
O5B C11B 1.339(6) . ?
O6B C11B 1.205(6) . ?
O1B C3B 1.403(4) . ?
O1B C8B 1.419(4) . ?
O3B C9B 1.334(5) . ?
O2B C9B 1.205(5) . ?
C5A C4A 1.393(6) . ?
C5A C6A 1.397(5) . ?
C5A C1B 1.518(5) . ?
C4A C3A 1.399(5) . ?
C3A C2A 1.395(5) . ?
C2A C7A 1.390(5) . ?
C2A C1A 1.522(5) . ?
C7A C6A 1.388(5) . ?
C1A C5E 1.504(5) . ?
C5E C4E 1.387(5) . ?
C5E C6E 1.397(5) . ?
C4E C3E 1.404(5) . ?
C3E C2E 1.396(5) . ?
C2E C7E 1.386(5) . ?
C2E C1E 1.516(5) . ?
C7E C6E 1.401(5) . ?
C1E C5D 1.516(5) . ?
C5D C4D 1.392(5) . ?
C5D C6D 1.394(6) . ?
C4D C3D 1.392(6) . ?
C3D C2D 1.381(6) . ?
C2D C7D 1.398(6) . ?
C2D C1D 1.523(5) . ?
C7D C6D 1.385(5) . ?
C1D C5C 1.506(5) . ?
C5C C4C 1.393(6) . ?
C5C C6C 1.394(6) . ?
C4C C3C 1.401(5) . ?
C3C C2C 1.398(6) . ?
C2C C7C 1.390(6) . ?
C2C C1C 1.524(5) . ?
C7C C6C 1.399(6) . ?
C1C C5B 1.510(5) . ?
C5B C4B 1.387(5) . ?
C5B C6B 1.418(5) . ?
C4B C3B 1.390(5) . ?
C3B C2B 1.399(5) . ?
C2B C7B 1.401(6) . ?
C2B C1B 1.498(5) . ?
C7B C6B 1.387(6) . ?
C11A C12A 1.500(6) . ?
C8A C9A 1.508(5) . ?
C10E C11E 1.517(5) . ?
C8E C9E 1.536(5) . ?
C10D C11D 1.482(7) . ?
C8D C9D 1.488(8) . ?
C8C C9C 1.509(6) . ?
C10B C11B 1.503(7) . ?
C8B C9B 1.508(5) . ?
N1P C5P 1.361(5) . ?
N1P C1P 1.375(8) . ?
N1P C13P 1.515(8) . ?
N2P C9P 1.337(7) . ?
N2P C8P 1.343(7) . ?
N2P C11P 1.509(8) . ?
C1P C2P 1.364(10) . ?
C2P C3P 1.393(7) . ?
C3P C4P 1.400(7) . ?
C3P C6P 1.480(8) . ?
C4P C5P 1.363(7) . ?
C6P C7P 1.393(8) . ?
C6P C10P 1.400(6) . ?
C7P C8P 1.371(9) . ?
C9P C10P 1.350(8) . ?
C13P C14P 1.497(9) . ?
C12P C11P 1.466(9) . ?

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
O6C2 C11C O5C 114.0(10) . . ?
O5C C11C O6C 122.7(9) . . ?
O6C2 C11C C10C 124.9(10) . . ?
O5C C11C C10C 117.3(7) . . ?
O6C C11C C10C 113.9(9) . . ?
C6A O4A C11A 116.3(3) . . ?
C3A O1A C8A 118.6(3) . . ?
C6E O4E C10E 117.8(3) . . ?
C3E O1E C8E 116.3(3) . . ?
C6D O4D C10D 117.5(3) . . ?
C3D O1D C8D 119.1(4) . . ?
C6C O4C C10C 120.2(4) . . ?
C3C O1C C8C 117.3(3) . . ?
C6B O4B C10B 118.3(3) . . ?
C3B O1B C8B 115.9(3) . . ?
C4A C5A C6A 117.9(3) . . ?
C4A C5A C1B 120.6(3) . . ?
C6A C5A C1B 121.4(3) . . ?
C5A C4A C3A 120.9(3) . . ?
O1A C3A C2A 114.8(3) . . ?
O1A C3A C4A 124.6(3) . . ?
C2A C3A C4A 120.7(3) . . ?
C7A C2A C3A 118.3(3) . . ?
C7A C2A C1A 121.1(3) . . ?
C3A C2A C1A 120.6(3) . . ?
C6A C7A C2A 121.0(3) . . ?
O4A C6A C7A 123.2(3) . . ?
O4A C6A C5A 115.7(3) . . ?
C7A C6A C5A 121.1(3) . . ?
C5E C1A C2A 111.3(3) . . ?
C4E C5E C6E 118.2(3) . . ?
C4E C5E C1A 121.0(3) . . ?
C6E C5E C1A 120.7(3) . . ?
C5E C4E C3E 121.0(3) . . ?
O1E C3E C2E 116.7(3) . . ?
O1E C3E C4E 123.3(3) . . ?
C2E C3E C4E 120.1(3) . . ?
C7E C2E C3E 119.1(3) . . ?
C7E C2E C1E 121.2(3) . . ?
C3E C2E C1E 119.7(3) . . ?
C2E C7E C6E 120.3(3) . . ?
O4E C6E C5E 115.1(3) . . ?
O4E C6E C7E 123.9(3) . . ?
C5E C6E C7E 121.0(3) . . ?
C2E C1E C5D 109.9(3) . . ?
C4D C5D C6D 118.6(3) . . ?
C4D C5D C1E 120.0(4) . . ?
C6D C5D C1E 121.4(3) . . ?
C5D C4D C3D 120.3(4) . . ?
C2D C3D O1D 115.1(4) . . ?
C2D C3D C4D 121.4(4) . . ?
O1D C3D C4D 123.4(4) . . ?
C3D C2D C7D 118.1(3) . . ?
C3D C2D C1D 121.5(4) . . ?
C7D C2D C1D 120.4(4) . . ?
C6D C7D C2D 121.0(4) . . ?
C7D C6D O4D 124.4(4) . . ?
C7D C6D C5D 120.6(4) . . ?
O4D C6D C5D 114.9(3) . . ?
C5C C1D C2D 112.5(3) . . ?
C4C C5C C6C 118.5(4) . . ?
C4C C5C C1D 120.2(4) . . ?
C6C C5C C1D 121.3(4) . . ?
C5C C4C C3C 120.7(4) . . ?
O1C C3C C2C 116.1(3) . . ?
O1C C3C C4C 123.1(4) . . ?
C2C C3C C4C 120.8(3) . . ?
C7C C2C C3C 118.1(4) . . ?
C7C C2C C1C 119.9(4) . . ?
C3C C2C C1C 122.0(3) . . ?
C2C C7C C6C 121.2(4) . . ?
O4C C6C C5C 114.4(4) . . ?
O4C C6C C7C 125.0(4) . . ?
C5C C6C C7C 120.6(4) . . ?
C5B C1C C2C 111.4(3) . . ?
C4B C5B C6B 117.5(3) . . ?
C4B C5B C1C 120.8(3) . . ?
C6B C5B C1C 121.4(3) . . ?
C5B C4B C3B 120.9(3) . . ?
C4B C3B C2B 122.0(3) . . ?
C4B C3B O1B 119.4(3) . . ?
C2B C3B O1B 118.1(3) . . ?
C3B C2B C7B 117.2(3) . . ?
C3B C2B C1B 121.7(3) . . ?
C7B C2B C1B 121.0(3) . . ?
C6B C7B C2B 121.0(3) . . ?
O4B C6B C7B 124.4(3) . . ?
O4B C6B C5B 114.3(3) . . ?
C7B C6B C5B 121.2(3) . . ?
C2B C1B C5A 112.1(3) . . ?
O4A C11A C12A 107.3(3) . . ?
O6A C12A O5A 124.6(4) . . ?
O6A C12A C11A 124.2(4) . . ?
O5A C12A C11A 111.2(3) . . ?
O1A C8A C9A 109.2(3) . . ?
O2A C9A O3A 124.9(4) . . ?
O2A C9A C8A 124.4(4) . . ?
O3A C9A C8A 110.7(3) . . ?
O4E C10E C11E 109.6(3) . . ?
O5E C11E O6E 124.5(4) . . ?
O5E C11E C10E 121.1(4) . . ?
O6E C11E C10E 114.4(3) . . ?
O1E C8E C9E 113.6(3) . . ?
O2E C9E O3E 124.1(4) . . ?
O2E C9E C8E 120.7(3) . . ?
O3E C9E C8E 115.2(3) . . ?
O4D C10D C11D 108.7(4) . . ?
O6D C11D O5D 121.0(6) . . ?
O5D C11D O6D2 119.8(7) . . ?
O6D C11D C10D 120.7(6) . . ?
O5D C11D C10D 116.3(4) . . ?
O6D2 C11D C10D 119.4(6) . . ?
O1D C8D C9D 108.2(4) . . ?
O2D C9D O3D 123.4(5) . . ?
O2D C9D C8D 126.0(5) . . ?
O3D C9D C8D 110.5(5) . . ?
C11C C10C O4C 116.0(6) . . ?
O1C C8C C9C 110.7(3) . . ?
O3C C9C O2C 125.8(4) . . ?
O3C C9C C8C 117.9(4) . . ?
O2C C9C C8C 116.3(4) . . ?
O4B C10B C11B 112.7(4) . . ?
O6B C11B O5B 123.5(4) . . ?
O6B C11B C10B 125.7(4) . . ?
O5B C11B C10B 110.8(4) . . ?
O1B C8B C9B 107.1(3) . . ?
O2B C9B O3B 124.4(4) . . ?
O2B C9B C8B 124.2(3) . . ?
O3B C9B C8B 111.4(3) . . ?
C5P N1P C1P 118.5(5) . . ?
C5P N1P C13P 117.5(5) . . ?
C1P N1P C13P 124.0(4) . . ?
C9P N2P C8P 120.2(5) . . ?
C9P N2P C11P 117.6(5) . . ?
C8P N2P C11P 122.2(5) . . ?
C2P C1P N1P 122.3(4) . . ?
C1P C2P C3P 119.5(5) . . ?
C2P C3P C4P 117.9(5) . . ?
C2P C3P C6P 121.8(5) . . ?
C4P C3P C6P 120.2(4) . . ?
C5P C4P C3P 120.9(4) . . ?
N1P C5P C4P 121.0(5) . . ?
C7P C6P C10P 117.2(5) . . ?
C7P C6P C3P 122.5(5) . . ?
C10P C6P C3P 120.3(4) . . ?
C8P C7P C6P 119.8(5) . . ?
N2P C8P C7P 121.0(5) . . ?
N2P C9P C10P 121.4(5) . . ?
C9P C10P C6P 120.3(5) . . ?
C14P C13P N1P 113.2(4) . . ?
C12P C11P N2P 116.9(5) . . ?

_refine_diff_density_max         0.712
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.088

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2040337'
loop_
_audit_author_name
_audit_author_address
'Helena Butkiewicz'
;Insitute of Physical Chemistry Polish Academy of Sciences
Poland
;
_audit_update_record             
;
2020-10-23 deposited with the CCDC.	2020-12-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT230_shelx               
;
PROBLEM: Hirshfeld Test Diff for    O2C      --C9C      .        7.5 s.u.  
RESPONSE:  Caused by vibration of a complete carboxyl acid group.
;
_vrf_PLAT430_shelx               
;
PROBLEM: Short Inter D...A Contact  O1E      ..O3W      .       2.60 Ang.  
RESPONSE: The distances between oxygen atoms suggest hydrogen bonding, but it was 
not possible to locate hydrogen atoms of all water molecules from difference map. 
;
# end Validation Reply Form 
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H48 O20, C14 H18 N2, 5.27 (H2 O)'
_chemical_formula_sum            'C67 H72.54 N2 O35.27'
_chemical_formula_weight         1470.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   21.4549(4)
_cell_length_b                   12.53080(10)
_cell_length_c                   26.2757(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.934(2)
_cell_angle_gamma                90
_cell_volume                     6552.80(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15857
_cell_measurement_theta_min      3.3480
_cell_measurement_theta_max      71.9692

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_F_000             3083
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.046
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.79355
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.35.21b (Rigaku Oxford Diffraction, 2012)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2974
_diffrn_reflns_number            45391
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.474
_diffrn_reflns_theta_max         72.116
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12768
_reflns_number_gt                9469
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1331P)²+2.6451P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12768
_refine_ls_number_parameters     1159
_refine_ls_number_restraints     265
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0695
_refine_ls_wR_factor_ref         0.2187
_refine_ls_wR_factor_gt          0.1993
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.000
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1W O 0.3726(2) 0.6629(3) -0.0044(3) 0.0416(15) Uiso 0.528(13) 1 d . . P A 1
O1WA O 0.3740(2) 0.6631(4) -0.0300(3) 0.0492(18) Uiso 0.472(13) 1 d . . P A 2
O2W O 0.0393(8) 0.5044(13) 0.2736(7) 0.099(5) Uani 0.277(13) 1 d . . P B 1
O4W O 0.0370(10) 0.7310(17) 0.3464(8) 0.145(9) Uani 0.277(13) 1 d . . P B 1
O2WA O -0.0088(5) 0.5567(6) 0.2561(3) 0.122(4) Uani 0.723(13) 1 d . . P B 2
O4WA O 0.0680(7) 0.7068(10) 0.3049(5) 0.276(10) Uani 0.723(13) 1 d . . P B 2
O6A O 0.1567(5) 0.8928(8) -0.0982(4) 0.087(3) Uiso 0.366(5) 1 d . . P C 1
C11A C 0.2145(5) 0.9163(7) -0.0715(3) 0.051(2) Uiso 0.366(5) 1 d D . P C 1
C10A C 0.2517(6) 0.8853(8) -0.0122(4) 0.037(2) Uiso 0.366(5) 1 d D . P C 1
H10Y H 0.2955 0.8518 -0.0069 0.045 Uiso 0.366(5) 1 calc R U P C 1
H10Z H 0.2592 0.9479 0.0123 0.045 Uiso 0.366(5) 1 calc R U P C 1
O5A O 0.2481(4) 0.9810(6) -0.0923(3) 0.065(2) Uiso 0.366(5) 1 d . . P C 1
O5WA O 0.0587(5) 1.0641(8) -0.1144(5) 0.075(3) Uani 0.366(5) 1 d . . P C 1
O5K O 0.3166(3) 1.0148(4) -0.0517(2) 0.0306(15) Uiso 0.317(5) 1 d . . P C 2
O6K O 0.2091(7) 1.0234(11) -0.0537(6) 0.097(4) Uiso 0.317(5) 1 d . . P C 2
C10K C 0.2678(4) 0.8580(6) -0.0250(4) 0.0321(19) Uiso 0.317(5) 1 d D . P C 2
H10U H 0.3120 0.8515 0.0054 0.039 Uiso 0.317(5) 1 calc R U P C 2
H10V H 0.2684 0.8108 -0.0551 0.039 Uiso 0.317(5) 1 calc R U P C 2
C11K C 0.2595(4) 0.9721(6) -0.0455(3) 0.0320(19) Uiso 0.317(5) 1 d D . P C 2
O5WK O 0.0775(7) 0.985(3) -0.1121(7) 0.183(12) Uani 0.317(5) 1 d . . P C 2
O6L O 0.1227(5) 0.9599(8) -0.0591(4) 0.098(3) Uiso 0.386(5) 1 d D . P C 3
C11L C 0.1795(5) 0.9563(9) -0.0554(5) 0.085(4) Uiso 0.386(5) 1 d D . P C 3
O5L O 0.2054(5) 1.0282(7) -0.0775(4) 0.075(3) Uiso 0.386(5) 1 d D . P C 3
C10L C 0.2355(6) 0.8826(9) -0.0239(5) 0.054(3) Uiso 0.386(5) 1 d D . P C 3
H10T H 0.2549 0.8481 -0.0485 0.065 Uiso 0.386(5) 1 calc R U P C 3
H10S H 0.2715 0.9219 0.0051 0.065 Uiso 0.386(5) 1 calc R U P C 3
O5WL O 0.3652(3) 1.0293(3) -0.0373(2) 0.0338(14) Uani 0.386(5) 1 d . . P C 3
O3E O 0.4928(3) 0.6303(4) 0.4563(2) 0.0482(14) Uiso 0.432(5) 1 d . . P D 1
O2E O 0.3912(3) 0.6907(4) 0.4039(3) 0.0429(14) Uiso 0.432(5) 1 d . . P D 1
C9E C 0.4404(3) 0.6330(5) 0.4124(3) 0.0359(14) Uiso 0.432(5) 1 d . . P D 1
C8E C 0.4447(4) 0.5569(6) 0.3686(3) 0.0388(16) Uiso 0.432(5) 1 d . . P D 1
H8E1 H 0.4476 0.4836 0.3833 0.047 Uiso 0.432(5) 1 calc R U P D 1
H8E2 H 0.4877 0.5714 0.3641 0.047 Uiso 0.432(5) 1 calc R U P D 1
O6W O 0.2564(3) 0.6305(4) 0.3236(3) 0.0558(17) Uani 0.432(5) 1 d . . P D 1
O2K O 0.2796(5) 0.6347(8) 0.3153(4) 0.059(3) Uiso 0.341(5) 1 d D . P D 2
O3K O 0.3425(4) 0.7154(5) 0.3917(3) 0.0510(19) Uiso 0.341(5) 1 d . . P D 2
C9K C 0.3373(6) 0.6502(9) 0.3545(4) 0.051(3) Uiso 0.341(5) 1 d D . P D 2
C8K C 0.3996(6) 0.5912(9) 0.3561(4) 0.042(2) Uiso 0.341(5) 1 d D . P D 2
H8K2 H 0.4387 0.6400 0.3673 0.050 Uiso 0.341(5) 1 calc R U P D 2
H8K1 H 0.4097 0.5315 0.3827 0.050 Uiso 0.341(5) 1 calc R U P D 2
O6WL O 0.5299(3) 0.5851(4) 0.4844(2) 0.0409(17) Uani 0.341(5) 1 d . . P D 2
C9L C 0.3728(8) 0.6548(12) 0.3778(6) 0.038(4) Uiso 0.193(6) 1 d D . P D 3
O2L O 0.3097(8) 0.6695(10) 0.3427(6) 0.051(4) Uiso 0.193(6) 1 d . . P D 3
O3L O 0.4033(10) 0.6897(15) 0.4238(8) 0.078(7) Uiso 0.193(6) 1 d D . P D 3
C8L C 0.4156(17) 0.572(3) 0.3649(8) 0.111(17) Uiso 0.193(6) 1 d D . P D 3
H8L1 H 0.4625 0.5976 0.3760 0.134 Uiso 0.193(6) 1 calc R U P D 3
H8L2 H 0.4156 0.5047 0.3845 0.134 Uiso 0.193(6) 1 calc R U P D 3
O3B O 0.03719(18) 0.6443(3) 0.15675(15) 0.0929(12) Uani 1 1 d . . . . .
O2A O 0.0615(2) 0.8826(3) 0.22230(18) 0.1020(13) Uani 1 1 d . . . . .
C8A C 0.16153(19) 0.8154(3) 0.22343(16) 0.0586(9) Uani 1 1 d . . . . .
H8A1 H 0.1771 0.7965 0.2628 0.070 Uiso 1 1 calc R U . . .
H8A2 H 0.1385 0.7520 0.2022 0.070 Uiso 1 1 calc R U . . .
O1B O 0.07036(10) 0.58265(16) 0.07379(9) 0.0446(5) Uani 1 1 d . . . . .
O2B O 0.01893(15) 0.4753(2) 0.17588(12) 0.0685(7) Uani 1 1 d . . . . .
H2B1 H 0.0112 0.5033 0.2020 0.103 Uiso 1 1 calc R U . . .
O1C O 0.13386(9) 0.17831(14) 0.05685(8) 0.0364(4) Uani 1 1 d . . . . .
O3C O 0.02072(14) -0.0138(3) 0.06898(12) 0.0761(9) Uani 1 1 d . . . . .
H3C1 H -0.0087 -0.0112 0.0829 0.114 Uiso 1 1 calc R U . . .
O2C O 0.03889(12) 0.1566(2) 0.09782(11) 0.0620(7) Uani 1 1 d . . . . .
O1D O 0.33993(10) 0.16351(14) 0.19760(8) 0.0347(4) Uani 1 1 d . . . . .
O2D O 0.25624(12) 0.0868(2) 0.28557(9) 0.0538(6) Uani 1 1 d . . . . .
O3D O 0.22740(10) 0.07403(14) 0.19510(8) 0.0362(4) Uani 1 1 d . . . . .
O1E O 0.38768(14) 0.55720(18) 0.30958(12) 0.0633(7) Uani 1 1 d D . . . .
O1A O 0.21862(11) 0.83776(16) 0.21035(9) 0.0497(5) Uani 1 1 d . . . . .
O3A O 0.12250(12) 0.99477(18) 0.19611(10) 0.0519(5) Uani 1 1 d . . . . .
H3A H 0.1600 0.9950 0.1930 0.078 Uiso 1 1 calc R U . . .
O4B O 0.14555(10) 0.46268(15) -0.09771(8) 0.0425(5) Uani 1 1 d . . . . .
O6B O 0.23036(15) 0.6814(2) -0.12999(13) 0.0823(10) Uani 1 1 d . . . . .
O5B O 0.26243(12) 0.56655(19) -0.06104(11) 0.0592(6) Uani 1 1 d . . . . .
H5B1 H 0.2968 0.6053 -0.0496 0.089 Uiso 1 1 calc R U . . .
O4C O 0.36092(9) 0.24333(15) 0.00860(8) 0.0362(4) Uani 1 1 d . . . . .
O5C O 0.33214(14) 0.3920(2) -0.11444(10) 0.0636(7) Uani 1 1 d . . . . .
H5C1 H 0.3136 0.3785 -0.1481 0.095 Uiso 1 1 calc R U . . .
O6C O 0.30652(13) 0.2211(2) -0.10454(10) 0.0572(6) Uani 1 1 d . . . . .
O4D O 0.52975(9) 0.44449(15) 0.17855(8) 0.0382(4) Uani 1 1 d . . . . .
O5D O 0.53088(13) 0.4520(3) 0.04252(11) 0.0696(8) Uani 1 1 d . . . . .
H5D1 H 0.5029 0.4738 0.0124 0.104 Uiso 0.5 1 calc R U P E 1
O6D O 0.45599(11) 0.51745(19) 0.07523(9) 0.0488(5) Uani 1 1 d . . . . .
O4E O 0.42300(10) 0.80100(15) 0.14632(9) 0.0436(5) Uani 1 1 d . . . . .
O6E O 0.42109(16) 0.90294(19) 0.05613(11) 0.0687(8) Uani 1 1 d . . . . .
O5E O 0.50598(14) 0.8006(3) 0.05260(14) 0.0783(9) Uani 1 1 d . . . . .
H5E1 H 0.5078 0.8460 0.0297 0.117 Uiso 1 1 calc R U . . .
O4A O 0.20889(12) 0.8138(2) -0.00300(11) 0.0603(6) Uani 1 1 d D . . . .
C3A C 0.21309(14) 0.8318(2) 0.15637(14) 0.0436(7) Uani 1 1 d . . . . .
C2B C 0.10185(13) 0.6318(2) 0.00050(12) 0.0395(6) Uani 1 1 d . . . . .
C3B C 0.08862(12) 0.5501(2) 0.03150(12) 0.0368(6) Uani 1 1 d . . . . .
C4B C 0.09302(12) 0.4437(2) 0.01782(12) 0.0347(6) Uani 1 1 d . . . . .
H4B H 0.0828 0.3891 0.0386 0.042 Uiso 1 1 calc R U . . .
C5B C 0.11199(12) 0.4157(2) -0.02542(11) 0.0328(5) Uani 1 1 d . . . . .
C6B C 0.12692(13) 0.4965(2) -0.05505(11) 0.0365(6) Uani 1 1 d . . . . .
C7B C 0.12154(13) 0.6035(2) -0.04233(12) 0.0405(7) Uani 1 1 d . . . . .
H7B H 0.1315 0.6578 -0.0633 0.049 Uiso 1 1 calc R U . . .
C1C C 0.11590(13) 0.2986(2) -0.03907(11) 0.0346(6) Uani 1 1 d . . . . .
H1C1 H 0.0790 0.2590 -0.0335 0.042 Uiso 1 1 calc R U . . .
H1C2 H 0.1099 0.2918 -0.0782 0.042 Uiso 1 1 calc R U . . .
C2C C 0.18266(13) 0.24960(19) -0.00359(11) 0.0311(5) Uani 1 1 d . . . . .
C3C C 0.18884(13) 0.18757(18) 0.04162(11) 0.0306(5) Uani 1 1 d . . . . .
C4C C 0.25096(13) 0.14520(18) 0.07492(11) 0.0297(5) Uani 1 1 d . . . . .
H4C H 0.2537 0.1009 0.1050 0.036 Uiso 1 1 calc R U . . .
C5C C 0.30876(13) 0.16677(17) 0.06472(10) 0.0285(5) Uani 1 1 d . . . . .
C6C C 0.30250(13) 0.22788(19) 0.01861(11) 0.0316(5) Uani 1 1 d . . . . .
C7C C 0.24025(13) 0.2692(2) -0.01492(11) 0.0327(5) Uani 1 1 d . . . . .
H7C H 0.2370 0.3112 -0.0459 0.039 Uiso 1 1 calc R U . . .
C1D C 0.37680(13) 0.13418(19) 0.10613(11) 0.0311(5) Uani 1 1 d . . . . .
H1D1 H 0.4077 0.1193 0.0869 0.037 Uiso 1 1 calc R U . . .
H1D2 H 0.3721 0.0680 0.1249 0.037 Uiso 1 1 calc R U . . .
C2D C 0.40630(12) 0.22187(19) 0.14838(11) 0.0295(5) Uani 1 1 d . . . . .
C3D C 0.38658(12) 0.23571(19) 0.19301(11) 0.0305(5) Uani 1 1 d . . . . .
C4D C 0.41148(12) 0.32012(19) 0.22897(10) 0.0294(5) Uani 1 1 d . . . . .
H4D H 0.3962 0.3297 0.2582 0.035 Uiso 1 1 calc R U . . .
C5D C 0.45848(12) 0.39147(19) 0.22329(10) 0.0288(5) Uani 1 1 d . . . . .
C6D C 0.48002(12) 0.3756(2) 0.18006(11) 0.0319(5) Uani 1 1 d . . . . .
C7D C 0.45325(13) 0.2932(2) 0.14253(11) 0.0327(5) Uani 1 1 d . . . . .
H7D H 0.4672 0.2853 0.1124 0.039 Uiso 1 1 calc R U . . .
C1E C 0.48464(12) 0.48143(19) 0.26427(11) 0.0308(5) Uani 1 1 d . . . . .
H1E1 H 0.4837 0.4585 0.3000 0.037 Uiso 1 1 calc R U . . .
H1E2 H 0.5320 0.4960 0.2695 0.037 Uiso 1 1 calc R U . . .
C2E C 0.44448(12) 0.58329(19) 0.24662(11) 0.0322(5) Uani 1 1 d . . . . .
C3E C 0.40125(14) 0.6204(2) 0.27111(13) 0.0398(6) Uani 1 1 d . . . . .
C4E C 0.36782(14) 0.7184(2) 0.25491(14) 0.0431(7) Uani 1 1 d . . . . .
H4E H 0.3395 0.7437 0.2728 0.052 Uiso 1 1 calc R U . . .
C5E C 0.37534(13) 0.77872(19) 0.21361(13) 0.0386(6) Uani 1 1 d . . . . .
C6E C 0.41751(13) 0.7399(2) 0.18800(12) 0.0371(6) Uani 1 1 d . . . . .
C7E C 0.45193(13) 0.6439(2) 0.20479(11) 0.0344(6) Uani 1 1 d . . . . .
H7E H 0.4810 0.6194 0.1874 0.041 Uiso 1 1 calc R U . . .
C1A C 0.33625(14) 0.8821(2) 0.19448(14) 0.0442(7) Uani 1 1 d . . . . .
H1A1 H 0.3264 0.9143 0.2251 0.053 Uiso 1 1 calc R U . . .
H1A2 H 0.3635 0.9334 0.1830 0.053 Uiso 1 1 calc R U . . .
C2A C 0.27096(14) 0.85916(19) 0.14669(13) 0.0415(7) Uani 1 1 d . . . . .
C4A C 0.15568(14) 0.7975(2) 0.11318(14) 0.0444(7) Uani 1 1 d . . . . .
H4A H 0.1166 0.7787 0.1200 0.053 Uiso 1 1 calc R U . . .
C5A C 0.15508(14) 0.7905(2) 0.06042(14) 0.0456(7) Uani 1 1 d . . . . .
C6A C 0.21204(15) 0.8225(2) 0.05066(14) 0.0465(7) Uani 1 1 d . . . . .
C7A C 0.26949(14) 0.8564(2) 0.09330(14) 0.0438(7) Uani 1 1 d . . . . .
H7A H 0.3079 0.8778 0.0861 0.053 Uiso 1 1 calc R U . . .
C1B C 0.09383(15) 0.7480(2) 0.01326(14) 0.0488(8) Uani 1 1 d . . . . .
H1B1 H 0.0536 0.7555 0.0229 0.059 Uiso 1 1 calc R U . . .
H1B2 H 0.0865 0.7916 -0.0199 0.059 Uiso 1 1 calc R U . . .
C8B C 0.05028(14) 0.5016(2) 0.10160(13) 0.0437(7) Uani 1 1 d . . . . .
H8B1 H 0.0866 0.4480 0.1161 0.052 Uiso 1 1 calc R U . . .
H8B2 H 0.0098 0.4652 0.0760 0.052 Uiso 1 1 calc R U . . .
C9B C 0.03533(17) 0.5506(3) 0.14778(17) 0.0614(10) Uani 1 1 d . . . . .
C8C C 0.11115(14) 0.0728(2) 0.05916(13) 0.0386(6) Uani 1 1 d . . . . .
H8C1 H 0.1478 0.0296 0.0854 0.046 Uiso 1 1 calc R U . . .
H8C2 H 0.0971 0.0389 0.0226 0.046 Uiso 1 1 calc R U . . .
C9C C 0.05336(15) 0.0782(3) 0.07722(14) 0.0474(7) Uani 1 1 d . . . . .
C8D C 0.32997(15) 0.1622(2) 0.24786(12) 0.0394(6) Uani 1 1 d . . . . .
H8D1 H 0.3265 0.2364 0.2595 0.047 Uiso 1 1 calc R U . . .
H8D2 H 0.3691 0.1282 0.2765 0.047 Uiso 1 1 calc R U . . .
C9D C 0.26678(15) 0.1016(2) 0.24205(12) 0.0366(6) Uani 1 1 d . . . . .
C9A C 0.1120(2) 0.9030(3) 0.21263(15) 0.0565(9) Uani 1 1 d . . . . .
C10B C 0.15633(17) 0.5417(3) -0.13193(13) 0.0516(8) Uani 1 1 d . . . . .
H10A H 0.1183 0.5926 -0.1427 0.062 Uiso 1 1 calc R U . . .
H10B H 0.1562 0.5070 -0.1658 0.062 Uiso 1 1 calc R U . . .
C11B C 0.22102(17) 0.6038(2) -0.10642(14) 0.0504(8) Uani 1 1 d . . . . .
C10C C 0.36357(14) 0.3296(2) -0.02535(12) 0.0394(6) Uani 1 1 d . . . . .
H10C H 0.4112 0.3486 -0.0168 0.047 Uiso 1 1 calc R U . . .
H10D H 0.3414 0.3923 -0.0165 0.047 Uiso 1 1 calc R U . . .
C11C C 0.33060(15) 0.3069(3) -0.08604(12) 0.0428(7) Uani 1 1 d . . . . .
C10D C 0.55500(15) 0.4296(2) 0.13641(13) 0.0421(7) Uani 1 1 d . . . . .
H10E H 0.5628 0.3525 0.1332 0.051 Uiso 1 1 calc R U . . .
H10F H 0.5989 0.4663 0.1469 0.051 Uiso 1 1 calc R U . . .
C11D C 0.50866(16) 0.4710(3) 0.08095(13) 0.0462(7) Uani 1 1 d . . . . .
C10E C 0.46705(16) 0.7624(3) 0.12148(14) 0.0485(8) Uani 1 1 d . . . . .
H10G H 0.4552 0.6878 0.1093 0.058 Uiso 1 1 calc R U . . .
H10H H 0.5138 0.7633 0.1485 0.058 Uiso 1 1 calc R U . . .
C11E C 0.46181(19) 0.8309(3) 0.07315(16) 0.0587(9) Uani 1 1 d . . . . .
N1X N 0.2791(6) 0.5176(8) 0.1050(4) 0.0287(18) Uani 0.539(5) 1 d . U P F 1
N2X N 0.1476(6) 0.2952(7) 0.2861(4) 0.075(2) Uani 0.539(5) 1 d . U P F 1
C1X C 0.3070(7) 0.5617(12) 0.0646(4) 0.046(2) Uani 0.539(5) 1 d . U P F 1
H1X1 H 0.3067 0.6398 0.0659 0.068 Uiso 0.539(5) 1 calc R U P F 1
H1X2 H 0.2793 0.5376 0.0275 0.068 Uiso 0.539(5) 1 calc R U P F 1
H1X3 H 0.3532 0.5364 0.0741 0.068 Uiso 0.539(5) 1 calc R U P F 1
C2X C 0.2587(6) 0.5832(8) 0.1349(4) 0.047(2) Uani 0.539(5) 1 d . U P F 1
H2X H 0.2619 0.6581 0.1311 0.056 Uiso 0.539(5) 1 calc R U P F 1
C3X C 0.2338(5) 0.5445(7) 0.1703(4) 0.0419(19) Uani 0.539(5) 1 d . U P F 1
H3X H 0.2209 0.5920 0.1928 0.050 Uiso 0.539(5) 1 calc R U P F 1
C4X C 0.2263(8) 0.4329(12) 0.1749(5) 0.042(2) Uani 0.539(5) 1 d . U P F 1
C5X C 0.2477(7) 0.3691(11) 0.1433(6) 0.044(3) Uani 0.539(5) 1 d . U P F 1
H5X H 0.2456 0.2938 0.1467 0.053 Uiso 0.539(5) 1 calc R U P F 1
C6X C 0.2723(11) 0.4105(13) 0.1067(8) 0.034(3) Uani 0.461(5) 1 d . U P F 1
H6X H 0.2844 0.3652 0.0829 0.041 Uiso 0.539(5) 1 calc R U P F 1
C7X C 0.1979(5) 0.3845(9) 0.2144(5) 0.039(2) Uani 0.539(5) 1 d . U P F 1
C8X C 0.1583(5) 0.2936(10) 0.2008(5) 0.043(2) Uani 0.539(5) 1 d . U P F 1
H8X H 0.1482 0.2612 0.1659 0.052 Uiso 0.539(5) 1 calc R U P F 1
C9X C 0.1340(6) 0.2506(7) 0.2371(4) 0.062(2) Uani 0.539(5) 1 d . U P F 1
H9X H 0.1070 0.1881 0.2275 0.075 Uiso 0.539(5) 1 calc R U P F 1
C10X C 0.2118(5) 0.4319(8) 0.2654(4) 0.057(2) Uani 0.539(5) 1 d . U P F 1
H10X H 0.2387 0.4944 0.2759 0.069 Uiso 0.539(5) 1 calc R U P F 1
C11X C 0.1853(7) 0.3852(8) 0.2995(5) 0.072(2) Uani 0.539(5) 1 d . U P F 1
H11X H 0.1935 0.4172 0.3342 0.087 Uiso 0.539(5) 1 calc R U P F 1
C12X C 0.1227(9) 0.2472(9) 0.3269(5) 0.115(5) Uani 0.539(5) 1 d . U P F 1
H12D H 0.0755 0.2665 0.3175 0.173 Uiso 0.539(5) 1 calc R U P F 1
H12E H 0.1494 0.2741 0.3636 0.173 Uiso 0.539(5) 1 calc R U P F 1
H12F H 0.1268 0.1693 0.3264 0.173 Uiso 0.539(5) 1 calc R U P F 1
O3W O 0.3384(5) 0.3688(6) 0.3130(4) 0.111(4) Uani 0.461(5) 1 d . . P F 2
N1P N 0.2754(8) 0.5084(12) 0.1218(5) 0.034(2) Uani 0.461(5) 1 d . U P F 2
N2P N 0.1078(4) 0.2832(7) 0.2762(4) 0.058(2) Uani 0.461(5) 1 d . U P F 2
C1P C 0.3035(7) 0.5552(11) 0.0827(5) 0.036(2) Uani 0.461(5) 1 d . U P F 2
H1P1 H 0.3117 0.6316 0.0903 0.053 Uiso 0.461(5) 1 calc R U P F 2
H1P2 H 0.2714 0.5454 0.0450 0.053 Uiso 0.461(5) 1 calc R U P F 2
H1P3 H 0.3458 0.5195 0.0872 0.053 Uiso 0.461(5) 1 calc R U P F 2
C2P C 0.2655(6) 0.5695(9) 0.1581(5) 0.040(2) Uani 0.461(5) 1 d . U P F 2
H2P H 0.2783 0.6425 0.1612 0.048 Uiso 0.461(5) 1 calc R U P F 2
C3P C 0.2361(6) 0.5264(7) 0.1921(4) 0.0330(19) Uani 0.461(5) 1 d . U P F 2
H3P H 0.2293 0.5700 0.2192 0.040 Uiso 0.461(5) 1 calc R U P F 2
C4P C 0.2165(7) 0.4209(9) 0.1873(5) 0.0242(19) Uani 0.461(5) 1 d . U P F 2
C5P C 0.2298(6) 0.3582(12) 0.1478(6) 0.028(2) Uani 0.461(5) 1 d . U P F 2
H5P H 0.2171 0.2852 0.1428 0.034 Uiso 0.461(5) 1 calc R U P F 2
C6P C 0.2608(10) 0.4043(13) 0.1173(7) 0.029(3) Uani 0.461(5) 1 d . U P F 2
H6P H 0.2725 0.3621 0.0922 0.035 Uiso 0.461(5) 1 calc R U P F 2
C7P C 0.1783(6) 0.3721(12) 0.2191(6) 0.039(2) Uani 0.461(5) 1 d . U P F 2
C8P C 0.1346(5) 0.2869(12) 0.1976(7) 0.044(3) Uani 0.461(5) 1 d . U P F 2
H8P H 0.1294 0.2581 0.1628 0.052 Uiso 0.461(5) 1 calc R U P F 2
C9P C 0.0993(5) 0.2449(8) 0.2268(5) 0.054(2) Uani 0.461(5) 1 d . U P F 2
H9P H 0.0686 0.1881 0.2117 0.065 Uiso 0.461(5) 1 calc R U P F 2
C10P C 0.1876(6) 0.4113(10) 0.2712(5) 0.053(2) Uani 0.461(5) 1 d . U P F 2
H10P H 0.2170 0.4692 0.2871 0.063 Uiso 0.461(5) 1 calc R U P F 2
C11P C 0.1506(6) 0.3601(13) 0.2990(4) 0.064(2) Uani 0.461(5) 1 d . U P F 2
H11P H 0.1569 0.3821 0.3352 0.076 Uiso 0.461(5) 1 calc R U P F 2
C12P C 0.0684(6) 0.2329(11) 0.3063(5) 0.085(4) Uani 0.461(5) 1 d . U P F 2
H12A H 0.0915 0.1681 0.3249 0.128 Uiso 0.461(5) 1 calc R U P F 2
H12B H 0.0235 0.2143 0.2802 0.128 Uiso 0.461(5) 1 calc R U P F 2
H12C H 0.0646 0.2832 0.3335 0.128 Uiso 0.461(5) 1 calc R U P F 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O6A C11A 1.211(13) . ?
C11A O5A 1.330(12) . ?
C11A C10A 1.512(8) . ?
C10A O4A 1.367(9) . ?
O5K C11K 1.402(10) . ?
O6K C11K 1.206(15) . ?
C10K C11K 1.514(8) . ?
C10K O4A 1.669(8) . ?
O6L C11L 1.186(8) . ?
C11L O5L 1.302(9) . ?
C11L C10L 1.496(9) . ?
C10L O4A 1.267(10) . ?
O3E C9E 1.276(8) . ?
O2E C9E 1.229(9) . ?
C9E C8E 1.524(9) . ?
C8E O1E 1.576(8) . ?
O2K C9K 1.296(9) . ?
O3K C9K 1.247(12) . ?
C9K C8K 1.513(17) . ?
C8K O1E 1.229(9) . ?
C9L O3L 1.219(10) . ?
C9L O2L 1.34(2) . ?
C9L C8L 1.505(10) . ?
C8L O1E 1.363(19) . ?
O3B C9B 1.196(5) . ?
O2A C9A 1.228(5) . ?
C8A O1A 1.418(4) . ?
C8A C9A 1.480(6) . ?
O1B C3B 1.371(4) . ?
O1B C8B 1.410(4) . ?
O2B C9B 1.324(5) . ?
O1C C3C 1.385(3) . ?
O1C C8C 1.419(3) . ?
O3C C9C 1.324(4) . ?
O2C C9C 1.216(4) . ?
O1D C3D 1.387(3) . ?
O1D C8D 1.415(3) . ?
O2D C9D 1.260(3) . ?
O3D C9D 1.256(3) . ?
O1E C3E 1.397(4) . ?
O1A C3A 1.380(4) . ?
O3A C9A 1.279(4) . ?
O4B C6B 1.390(4) . ?
O4B C10B 1.414(3) . ?
O6B C11B 1.210(4) . ?
O5B C11B 1.280(4) . ?
O4C C6C 1.387(3) . ?
O4C C10C 1.417(3) . ?
O5C C11C 1.309(4) . ?
O6C C11C 1.212(4) . ?
O4D C6D 1.384(3) . ?
O4D C10D 1.415(3) . ?
O5D C11D 1.289(4) . ?
O6D C11D 1.230(4) . ?
O4E C6E 1.377(3) . ?
O4E C10E 1.419(4) . ?
O6E C11E 1.219(5) . ?
O5E C11E 1.310(5) . ?
O4A C6A 1.390(4) . ?
C3A C4A 1.395(4) . ?
C3A C2A 1.400(4) . ?
C2B C7B 1.388(5) . ?
C2B C3B 1.402(4) . ?
C2B C1B 1.519(4) . ?
C3B C4B 1.394(4) . ?
C4B C5B 1.388(4) . ?
C5B C6B 1.386(4) . ?
C5B C1C 1.520(3) . ?
C6B C7B 1.396(4) . ?
C1C C2C 1.516(3) . ?
C2C C3C 1.384(4) . ?
C2C C7C 1.397(4) . ?
C3C C4C 1.397(4) . ?
C4C C5C 1.390(3) . ?
C5C C6C 1.397(4) . ?
C5C C1D 1.515(3) . ?
C6C C7C 1.396(4) . ?
C1D C2D 1.522(3) . ?
C2D C7D 1.397(3) . ?
C2D C3D 1.398(4) . ?
C3D C4D 1.386(4) . ?
C4D C5D 1.397(3) . ?
C5D C6D 1.391(4) . ?
C5D C1E 1.515(3) . ?
C6D C7D 1.395(4) . ?
C1E C2E 1.513(3) . ?
C2E C3E 1.391(4) . ?
C2E C7E 1.393(4) . ?
C3E C4E 1.406(4) . ?
C4E C5E 1.380(4) . ?
C5E C6E 1.401(4) . ?
C5E C1A 1.522(3) . ?
C6E C7E 1.394(4) . ?
C1A C2A 1.519(4) . ?
C2A C7A 1.392(5) . ?
C4A C5A 1.384(5) . ?
C5A C6A 1.398(5) . ?
C5A C1B 1.526(4) . ?
C6A C7A 1.387(4) . ?
C8B C9B 1.498(5) . ?
C8C C9C 1.485(4) . ?
C8D C9D 1.511(4) . ?
C10B C11B 1.512(4) . ?
C10C C11C 1.511(4) . ?
C10D C11D 1.516(5) . ?
C10E C11E 1.502(4) . ?
N1X C2X 1.320(13) . ?
N1X C6X 1.353(18) . ?
N1X C1X 1.505(9) . ?
N2X C9X 1.332(13) . ?
N2X C11X 1.355(14) . ?
N2X C12X 1.492(12) . ?
C2X C3X 1.324(13) . ?
C3X C4X 1.419(16) . ?
C4X C5X 1.352(17) . ?
C4X C7X 1.510(11) . ?
C5X C6X 1.361(13) . ?
C7X C8X 1.386(14) . ?
C7X C10X 1.392(14) . ?
C8X C9X 1.360(14) . ?
C10X C11X 1.360(14) . ?
N1P C2P 1.302(16) . ?
N1P C6P 1.34(2) . ?
N1P C1P 1.490(10) . ?
N2P C11P 1.311(17) . ?
N2P C9P 1.330(15) . ?
N2P C12P 1.495(12) . ?
C2P C3P 1.381(13) . ?
C3P C4P 1.379(13) . ?
C4P C5P 1.412(15) . ?
C4P C7P 1.504(11) . ?
C5P C6P 1.348(13) . ?
C7P C8P 1.393(17) . ?
C7P C10P 1.396(18) . ?
C8P C9P 1.368(16) . ?
C10P C11P 1.418(14) . ?

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
O6A C11A O5A 120.3(9) . . ?
O6A C11A C10A 124.5(9) . . ?
O5A C11A C10A 115.0(8) . . ?
O4A C10A C11A 102.7(7) . . ?
C11K C10K O4A 115.7(6) . . ?
O6K C11K O5K 122.7(9) . . ?
O6K C11K C10K 123.0(10) . . ?
O5K C11K C10K 114.2(6) . . ?
O6L C11L O5L 122.2(10) . . ?
O6L C11L C10L 131.0(10) . . ?
O5L C11L C10L 106.6(9) . . ?
O4A C10L C11L 105.2(8) . . ?
O2E C9E O3E 126.0(7) . . ?
O2E C9E C8E 121.4(7) . . ?
O3E C9E C8E 112.6(6) . . ?
C9E C8E O1E 119.9(6) . . ?
O3K C9K O2K 119.9(12) . . ?
O3K C9K C8K 118.6(9) . . ?
O2K C9K C8K 121.4(10) . . ?
O1E C8K C9K 106.7(10) . . ?
O3L C9L O2L 131.6(17) . . ?
O3L C9L C8L 108.8(16) . . ?
O2L C9L C8L 119.1(17) . . ?
O1E C8L C9L 105.8(15) . . ?
O1A C8A C9A 115.5(3) . . ?
C3B O1B C8B 116.2(2) . . ?
C3C O1C C8C 115.71(19) . . ?
C3D O1D C8D 117.0(2) . . ?
C8K O1E C3E 120.1(6) . . ?
C8L O1E C3E 124(2) . . ?
C3E O1E C8E 114.7(3) . . ?
C3A O1A C8A 119.2(2) . . ?
C6B O4B C10B 117.6(2) . . ?
C6C O4C C10C 118.5(2) . . ?
C6D O4D C10D 117.7(2) . . ?
C6E O4E C10E 116.5(2) . . ?
C10L O4A C6A 121.8(7) . . ?
C10A O4A C6A 110.3(5) . . ?
C6A O4A C10K 124.7(4) . . ?
O1A C3A C4A 124.3(3) . . ?
O1A C3A C2A 115.6(3) . . ?
C4A C3A C2A 120.1(3) . . ?
C7B C2B C3B 118.3(2) . . ?
C7B C2B C1B 121.2(3) . . ?
C3B C2B C1B 120.5(3) . . ?
O1B C3B C4B 124.1(3) . . ?
O1B C3B C2B 115.8(2) . . ?
C4B C3B C2B 120.1(3) . . ?
C5B C4B C3B 121.5(3) . . ?
C6B C5B C4B 118.4(2) . . ?
C6B C5B C1C 121.9(3) . . ?
C4B C5B C1C 119.8(2) . . ?
C5B C6B O4B 115.2(2) . . ?
C5B C6B C7B 120.7(3) . . ?
O4B C6B C7B 124.1(3) . . ?
C2B C7B C6B 121.1(3) . . ?
C2C C1C C5B 111.6(2) . . ?
C3C C2C C7C 118.2(2) . . ?
C3C C2C C1C 121.4(2) . . ?
C7C C2C C1C 120.4(2) . . ?
C2C C3C O1C 118.4(2) . . ?
C2C C3C C4C 120.9(2) . . ?
O1C C3C C4C 120.2(2) . . ?
C5C C4C C3C 121.1(2) . . ?
C4C C5C C6C 118.1(2) . . ?
C4C C5C C1D 119.9(2) . . ?
C6C C5C C1D 121.7(2) . . ?
O4C C6C C7C 123.2(2) . . ?
O4C C6C C5C 116.1(2) . . ?
C7C C6C C5C 120.7(2) . . ?
C6C C7C C2C 121.0(2) . . ?
C5C C1D C2D 110.86(19) . . ?
C7D C2D C3D 118.0(2) . . ?
C7D C2D C1D 120.1(2) . . ?
C3D C2D C1D 121.8(2) . . ?
C4D C3D O1D 123.0(2) . . ?
C4D C3D C2D 120.4(2) . . ?
O1D C3D C2D 116.5(2) . . ?
C3D C4D C5D 121.7(2) . . ?
C6D C5D C4D 118.0(2) . . ?
C6D C5D C1E 122.6(2) . . ?
C4D C5D C1E 119.4(2) . . ?
O4D C6D C5D 115.4(2) . . ?
O4D C6D C7D 124.0(2) . . ?
C5D C6D C7D 120.5(2) . . ?
C6D C7D C2D 121.3(2) . . ?
C2E C1E C5D 113.1(2) . . ?
C3E C2E C7E 118.4(2) . . ?
C3E C2E C1E 122.8(2) . . ?
C7E C2E C1E 118.8(2) . . ?
C2E C3E O1E 120.0(2) . . ?
C2E C3E C4E 120.3(3) . . ?
O1E C3E C4E 119.5(3) . . ?
C5E C4E C3E 121.3(3) . . ?
C4E C5E C6E 118.3(2) . . ?
C4E C5E C1A 120.9(3) . . ?
C6E C5E C1A 120.8(3) . . ?
O4E C6E C7E 122.6(3) . . ?
O4E C6E C5E 116.8(2) . . ?
C7E C6E C5E 120.6(3) . . ?
C2E C7E C6E 121.1(3) . . ?
C2A C1A C5E 109.7(2) . . ?
C7A C2A C3A 119.3(3) . . ?
C7A C2A C1A 120.3(3) . . ?
C3A C2A C1A 120.2(3) . . ?
C5A C4A C3A 120.6(3) . . ?
C4A C5A C6A 118.9(3) . . ?
C4A C5A C1B 121.2(3) . . ?
C6A C5A C1B 119.8(3) . . ?
C7A C6A O4A 122.4(3) . . ?
C7A C6A C5A 120.9(3) . . ?
O4A C6A C5A 116.7(3) . . ?
C6A C7A C2A 120.0(3) . . ?
C2B C1B C5A 112.3(2) . . ?
O1B C8B C9B 108.9(3) . . ?
O3B C9B O2B 125.9(4) . . ?
O3B C9B C8B 124.1(4) . . ?
O2B C9B C8B 110.0(3) . . ?
O1C C8C C9C 108.2(2) . . ?
O2C C9C O3C 124.6(3) . . ?
O2C C9C C8C 124.2(3) . . ?
O3C C9C C8C 111.2(3) . . ?
O1D C8D C9D 110.7(2) . . ?
O3D C9D O2D 124.6(3) . . ?
O3D C9D C8D 119.1(2) . . ?
O2D C9D C8D 116.2(2) . . ?
O2A C9A O3A 122.6(4) . . ?
O2A C9A C8A 115.6(3) . . ?
O3A C9A C8A 121.8(3) . . ?
O4B C10B C11B 114.8(3) . . ?
O6B C11B O5B 125.5(3) . . ?
O6B C11B C10B 119.1(3) . . ?
O5B C11B C10B 115.4(3) . . ?
O4C C10C C11C 114.1(2) . . ?
O6C C11C O5C 126.2(3) . . ?
O6C C11C C10C 123.5(3) . . ?
O5C C11C C10C 110.3(3) . . ?
O4D C10D C11D 113.7(2) . . ?
O6D C11D O5D 125.7(3) . . ?
O6D C11D C10D 121.5(3) . . ?
O5D C11D C10D 112.8(3) . . ?
O4E C10E C11E 110.0(3) . . ?
O6E C11E O5E 126.4(3) . . ?
O6E C11E C10E 123.4(4) . . ?
O5E C11E C10E 110.2(3) . . ?
C2X N1X C6X 122.3(10) . . ?
C2X N1X C1X 120.0(9) . . ?
C6X N1X C1X 117.6(10) . . ?
C9X N2X C11X 119.6(9) . . ?
C9X N2X C12X 121.1(10) . . ?
C11X N2X C12X 119.3(11) . . ?
N1X C2X C3X 120.0(10) . . ?
C2X C3X C4X 120.6(9) . . ?
C5X C4X C3X 117.0(10) . . ?
C5X C4X C7X 120.1(12) . . ?
C3X C4X C7X 122.9(11) . . ?
C4X C5X C6X 121.3(12) . . ?
N1X C6X C5X 118.4(13) . . ?
C8X C7X C10X 119.3(10) . . ?
C8X C7X C4X 121.2(10) . . ?
C10X C7X C4X 119.5(10) . . ?
C9X C8X C7X 120.3(11) . . ?
N2X C9X C8X 120.6(10) . . ?
C11X C10X C7X 117.3(10) . . ?
N2X C11X C10X 122.9(10) . . ?
C2P N1P C6P 122.7(11) . . ?
C2P N1P C1P 119.5(12) . . ?
C6P N1P C1P 117.8(11) . . ?
C11P N2P C9P 122.0(9) . . ?
C11P N2P C12P 120.3(10) . . ?
C9P N2P C12P 117.7(10) . . ?
N1P C2P C3P 119.0(10) . . ?
C4P C3P C2P 120.8(9) . . ?
C3P C4P C5P 117.6(10) . . ?
C3P C4P C7P 123.3(10) . . ?
C5P C4P C7P 118.9(10) . . ?
C6P C5P C4P 118.5(12) . . ?
N1P C6P C5P 121.2(13) . . ?
C8P C7P C10P 119.7(11) . . ?
C8P C7P C4P 120.7(12) . . ?
C10P C7P C4P 119.6(11) . . ?
C9P C8P C7P 119.8(14) . . ?
N2P C9P C8P 120.3(11) . . ?
C7P C10P C11P 116.3(10) . . ?
N2P C11P C10P 121.8(10) . . ?

_refine_diff_density_max         0.636
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.069

_shelxl_version_number           2013-4

