 
data_20
  
_audit_creation_method            'SHELXL-2018/3' 
_shelx_SHELXL_version_number      '2018/3' 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety
 'C52 H60 Ca2 N8 O16' 
_chemical_formula_sum 
 'C52 H60 Ca2 N8 O16' 
_chemical_formula_weight          1133.24 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Ca'  'Ca'   0.2262   0.3064 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0061   0.0033 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_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                    9.5084(2) 
_cell_length_b                    11.1483(3) 
_cell_length_c                    13.6539(4) 
_cell_angle_alpha                 79.399(2) 
_cell_angle_beta                  76.183(2) 
_cell_angle_gamma                 85.877(2) 
_cell_volume                      1380.89(6) 
_cell_formula_units_Z             1 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     6195 
_cell_measurement_theta_min       2.5960 
_cell_measurement_theta_max       27.9800 
  
_exptl_crystal_description        plates 
_exptl_crystal_colour             Colourless 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.363 
_exptl_crystal_F_000              596 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.432 
_exptl_crystal_size_mid           0.308 
_exptl_crystal_size_min           0.207 
_exptl_absorpt_coefficient_mu     0.282 
_shelx_estimated_absorpt_T_min    ? 
_shelx_estimated_absorpt_T_max    ? 
_exptl_absorpt_correction_type    analytical 
_exptl_absorpt_correction_T_min   0.927 
_exptl_absorpt_correction_T_max   0.964 
_exptl_absorpt_process_details     
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
; 
_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_source                    'Enhance (Mo) X-ray Source' 
_diffrn_measurement_device_type   'Agilent Xcalibur 3 E' 
_diffrn_measurement_method        'omega scans' 
_diffrn_detector_area_resol_mean  16.0382 
_diffrn_reflns_number             20199 
_diffrn_reflns_av_unetI/netI      0.0320 
_diffrn_reflns_av_R_equivalents   0.0281 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -13 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        -18 
_diffrn_reflns_limit_l_max        16 
_diffrn_reflns_theta_min          2.625 
_diffrn_reflns_theta_max          28.270 
_diffrn_reflns_theta_full         25.242 
_diffrn_measured_fraction_theta_max   0.861 
_diffrn_measured_fraction_theta_full  0.998 
_diffrn_reflns_Laue_measured_fraction_max    0.861 
_diffrn_reflns_Laue_measured_fraction_full   0.998 
_diffrn_reflns_point_group_measured_fraction_max   0.861 
_diffrn_reflns_point_group_measured_fraction_full  0.998 
_reflns_number_total              5901 
_reflns_number_gt                 4820 
_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        'CrysAlisPro, Rigaku OD' 
_computing_cell_refinement        'CrysAlisPro, Rigaku OD' 
_computing_data_reduction         'CrysAlisPro, Rigaku OD' 
_computing_structure_solution     'SHELXS-2014 (Sheldrick, 2017)' 
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'CIFTAB-2014 (Sheldrick, 2017)' 
_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)+(0.0403P)²+0.4555P] 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          5901 
_refine_ls_number_parameters      377 
_refine_ls_number_restraints      12 
_refine_ls_R_factor_all           0.0495 
_refine_ls_R_factor_gt            0.0366 
_refine_ls_wR_factor_ref          0.0926 
_refine_ls_wR_factor_gt           0.0852 
_refine_ls_goodness_of_fit_ref    1.038 
_refine_ls_restrained_S_all       1.040 
_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 
Ca1 Ca 0.53235(3) 0.35124(3) 0.58256(2) 0.02098(9) Uani 1 1 d . . . . . 
N1 N 0.24892(15) -0.01824(13) 0.48215(11) 0.0325(3) Uani 1 1 d . . . . . 
N2 N 0.25353(14) 0.02946(12) 0.56888(11) 0.0268(3) Uani 1 1 d . . . . . 
C3 C 0.35068(16) 0.12360(13) 0.54541(12) 0.0226(3) Uani 1 1 d . . . . . 
O3 O 0.37318(12) 0.18407(10) 0.60994(9) 0.0281(3) Uani 1 1 d . . . . . 
C4 C 0.40920(17) 0.13352(14) 0.43970(12) 0.0245(3) Uani 1 1 d . . . . . 
C5 C 0.34263(18) 0.04418(15) 0.40756(14) 0.0310(4) Uani 1 1 d . . . . . 
H5A H 0.363440 0.030490 0.338842 0.037 Uiso 1 1 calc R U . . . 
C6 C 0.15521(17) -0.01319(14) 0.66219(13) 0.0289(4) Uani 1 1 d . . . . . 
C7 C 0.0280(2) -0.0657(2) 0.66049(16) 0.0477(5) Uani 1 1 d . . . . . 
H7A H 0.006902 -0.071885 0.597049 0.057 Uiso 1 1 calc R U . . . 
C8 C -0.0679(2) -0.1088(2) 0.75163(19) 0.0639(7) Uani 1 1 d . . . . . 
H8A H -0.153485 -0.147016 0.750362 0.077 Uiso 1 1 calc R U . . . 
C9 C -0.0414(2) -0.0972(2) 0.84392(17) 0.0555(6) Uani 1 1 d . . . . . 
H9A H -0.108946 -0.125927 0.905951 0.067 Uiso 1 1 calc R U . . . 
C10 C 0.0840(2) -0.04377(17) 0.84614(15) 0.0445(5) Uani 1 1 d . . . . . 
H10A H 0.102169 -0.034616 0.909783 0.053 Uiso 1 1 calc R U . . . 
C11 C 0.1838(2) -0.00320(16) 0.75532(14) 0.0360(4) Uani 1 1 d . . . . . 
H11A H 0.271458 0.031316 0.757089 0.043 Uiso 1 1 calc R U . . . 
C12 C 0.51424(17) 0.21982(14) 0.38092(12) 0.0240(3) Uani 1 1 d . . . . . 
O12 O 0.57173(12) 0.29387(10) 0.41447(8) 0.0275(3) Uani 1 1 d . . . . . 
O13 O 0.54568(13) 0.21390(11) 0.28021(9) 0.0319(3) Uani 1 1 d . . . . . 
C14 C 0.65393(19) 0.29530(16) 0.21452(13) 0.0320(4) Uani 1 1 d . . . . . 
H14A H 0.749199 0.274984 0.231757 0.038 Uiso 1 1 calc R U . . . 
H14B H 0.626663 0.380950 0.222510 0.038 Uiso 1 1 calc R U . . . 
C15 C 0.6608(2) 0.27831(18) 0.10654(13) 0.0404(4) Uani 1 1 d . . . . . 
H15A H 0.736320 0.329374 0.059102 0.061 Uiso 1 1 calc R U . . . 
H15B H 0.567017 0.302079 0.089625 0.061 Uiso 1 1 calc R U . . . 
H15C H 0.683489 0.192412 0.100645 0.061 Uiso 1 1 calc R U . . . 
N21 N 0.97757(14) 0.67040(13) 0.45541(11) 0.0276(3) Uani 1 1 d . . . . . 
N22 N 0.88219(13) 0.61960(11) 0.41289(10) 0.0225(3) Uani 1 1 d . . . . . 
C23 C 0.76709(16) 0.56814(13) 0.48669(12) 0.0207(3) Uani 1 1 d . . . . . 
O23 O 0.65947(11) 0.52095(9) 0.46711(8) 0.0216(2) Uani 1 1 d . . . . . 
C24 C 0.79394(16) 0.58389(14) 0.58028(12) 0.0236(3) Uani 1 1 d . . . . . 
C25 C 0.92354(17) 0.64785(15) 0.55428(13) 0.0279(4) Uani 1 1 d . . . . . 
H25A H 0.967069 0.672025 0.603110 0.034 Uiso 1 1 calc R U . . . 
C26 C 0.91185(16) 0.62716(14) 0.30528(12) 0.0238(3) Uani 1 1 d . . . . . 
C27 C 0.99309(18) 0.72269(15) 0.24259(13) 0.0306(4) Uani 1 1 d . . . . . 
H27A H 1.028078 0.782309 0.271696 0.037 Uiso 1 1 calc R U . . . 
C28 C 1.0226(2) 0.73027(17) 0.13740(14) 0.0380(4) Uani 1 1 d . . . . . 
H28A H 1.078446 0.795376 0.094455 0.046 Uiso 1 1 calc R U . . . 
C29 C 0.9722(2) 0.64473(18) 0.09408(14) 0.0397(4) Uani 1 1 d . . . . . 
H29A H 0.991833 0.651170 0.021771 0.048 Uiso 1 1 calc R U . . . 
C30 C 0.8926(2) 0.54937(18) 0.15718(14) 0.0385(4) Uani 1 1 d . . . . . 
H30A H 0.858296 0.489774 0.127679 0.046 Uiso 1 1 calc R U . . . 
C31 C 0.86205(18) 0.53934(16) 0.26283(13) 0.0314(4) Uani 1 1 d . . . . . 
H31A H 0.807758 0.473240 0.305561 0.038 Uiso 1 1 calc R U . . . 
C32 C 0.70830(17) 0.53611(14) 0.67872(12) 0.0240(3) Uani 1 1 d . . . . . 
O32 O 0.60845(12) 0.46573(10) 0.69609(8) 0.0283(3) Uani 1 1 d . . . . . 
O33 O 0.75004(13) 0.57545(11) 0.75465(8) 0.0321(3) Uani 1 1 d . . . . . 
C34 C 0.6808(2) 0.52289(17) 0.85794(13) 0.0342(4) Uani 1 1 d . . . . . 
H34A H 0.713210 0.436622 0.873949 0.041 Uiso 1 1 calc R U . . . 
H34B H 0.574178 0.526063 0.867007 0.041 Uiso 1 1 calc R U . . . 
C35 C 0.7238(2) 0.5974(2) 0.92667(14) 0.0448(5) Uani 1 1 d . . . . . 
H35A H 0.690663 0.682354 0.910136 0.067 Uiso 1 1 calc R U . . . 
H35B H 0.829539 0.593826 0.916493 0.067 Uiso 1 1 calc R U . . . 
H35C H 0.679446 0.564528 0.998227 0.067 Uiso 1 1 calc R U . . . 
O40 O 0.42454(16) 0.26428(13) 0.76137(10) 0.0501(4) Uani 1 1 d D . . . . 
H40 H 0.3809(6) 0.2040(3) 0.7453(5) 0.102(10) Uiso 1 1 d D . . . . 
C41 C 0.4561(5) 0.2307(3) 0.8577(2) 0.0618(10) Uani 0.851(7) 1 d D U P A 1 
H41A H 0.365499 0.209204 0.909874 0.074 Uiso 0.851(7) 1 calc R U P A 1 
H41B H 0.497602 0.300751 0.875180 0.074 Uiso 0.851(7) 1 calc R U P A 1 
C42 C 0.5633(5) 0.1220(4) 0.8600(3) 0.1066(17) Uani 0.851(7) 1 d D . P A 1 
H42A H 0.652730 0.142874 0.807991 0.160 Uiso 0.851(7) 1 calc R U P A 1 
H42B H 0.520672 0.051524 0.845652 0.160 Uiso 0.851(7) 1 calc R U P A 1 
H42C H 0.585365 0.101845 0.927778 0.160 Uiso 0.851(7) 1 calc R U P A 1 
C41' C 0.522(2) 0.212(2) 0.8309(16) 0.092(8) Uiso 0.149(7) 1 d D U P A 2 
H41C H 0.555338 0.278255 0.858763 0.111 Uiso 0.149(7) 1 calc R U P A 2 
H41D H 0.608377 0.171734 0.792413 0.111 Uiso 0.149(7) 1 calc R U P A 2 
C42' C 0.440(2) 0.1211(16) 0.9170(12) 0.076(7) Uiso 0.149(7) 1 d D . P A 2 
H42D H 0.338555 0.149488 0.935925 0.114 Uiso 0.149(7) 1 calc R U P A 2 
H42E H 0.483226 0.112588 0.976224 0.114 Uiso 0.149(7) 1 calc R U P A 2 
H42F H 0.443773 0.041920 0.894808 0.114 Uiso 0.149(7) 1 calc R U P A 2 
O50 O 0.74736(11) 0.23848(10) 0.58815(9) 0.0306(3) Uani 1 1 d D . . . . 
H50A H 0.8358(3) 0.2671(6) 0.5817(10) 0.057(6) Uiso 1 1 d D . . . . 
H50B H 0.764(2) 0.1777(3) 0.5513(3) 0.065(7) Uiso 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 
Ca1 O50 2.3314(11) . ? 
Ca1 O23 2.3829(10) 2_666 ? 
Ca1 O3 2.4047(11) . ? 
Ca1 O23 2.4179(10) . ? 
Ca1 O12 2.4314(11) . ? 
Ca1 O32 2.4397(11) . ? 
Ca1 O40 2.4553(13) . ? 
Ca1 C23 3.2270(15) 2_666 ? 
Ca1 Ca1 3.7523(6) 2_666 ? 
N1 C5 1.308(2) . ? 
N1 N2 1.3954(19) . ? 
N2 C3 1.3898(19) . ? 
N2 C6 1.413(2) . ? 
C3 O3 1.2673(18) . ? 
C3 C4 1.404(2) . ? 
C4 C5 1.403(2) . ? 
C4 C12 1.428(2) . ? 
C6 C11 1.387(2) . ? 
C6 C7 1.388(2) . ? 
C7 C8 1.383(3) . ? 
C8 C9 1.373(3) . ? 
C9 C10 1.379(3) . ? 
C10 C11 1.392(3) . ? 
C12 O12 1.2304(18) . ? 
C12 O13 1.3486(19) . ? 
O13 C14 1.4427(19) . ? 
C14 C15 1.506(2) . ? 
N21 C25 1.308(2) . ? 
N21 N22 1.3880(17) . ? 
N22 C23 1.3759(19) . ? 
N22 C26 1.416(2) . ? 
C23 O23 1.2865(17) . ? 
C23 C24 1.405(2) . ? 
C24 C25 1.406(2) . ? 
C24 C32 1.425(2) . ? 
C26 C31 1.388(2) . ? 
C26 C27 1.390(2) . ? 
C27 C28 1.384(2) . ? 
C28 C29 1.378(3) . ? 
C29 C30 1.383(3) . ? 
C30 C31 1.387(2) . ? 
C32 O32 1.2265(18) . ? 
C32 O33 1.3466(18) . ? 
O33 C34 1.440(2) . ? 
C34 C35 1.503(2) . ? 
O40 C41 1.397(3) . ? 
O40 C41' 1.497(17) . ? 
C41 C42 1.527(5) . ? 
C41' C42' 1.503(17) . ? 
  
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 
O50 Ca1 O23 165.77(4) . 2_666 ? 
O50 Ca1 O3 98.38(4) . . ? 
O23 Ca1 O3 86.46(4) 2_666 . ? 
O50 Ca1 O23 92.19(4) . . ? 
O23 Ca1 O23 77.19(4) 2_666 . ? 
O3 Ca1 O23 148.62(4) . . ? 
O50 Ca1 O12 83.17(4) . . ? 
O23 Ca1 O12 85.03(4) 2_666 . ? 
O3 Ca1 O12 76.22(4) . . ? 
O23 Ca1 O12 75.83(4) . . ? 
O50 Ca1 O32 84.50(4) . . ? 
O23 Ca1 O32 101.82(4) 2_666 . ? 
O3 Ca1 O32 133.92(4) . . ? 
O23 Ca1 O32 76.27(4) . . ? 
O12 Ca1 O32 148.94(4) . . ? 
O50 Ca1 O40 91.45(5) . . ? 
O23 Ca1 O40 102.65(5) 2_666 . ? 
O3 Ca1 O40 63.48(4) . . ? 
O23 Ca1 O40 146.04(4) . . ? 
O12 Ca1 O40 138.11(4) . . ? 
O32 Ca1 O40 70.49(4) . . ? 
O50 Ca1 C23 156.81(4) . 2_666 ? 
O23 Ca1 C23 20.17(3) 2_666 2_666 ? 
O3 Ca1 C23 66.95(4) . 2_666 ? 
O23 Ca1 C23 92.58(4) . 2_666 ? 
O12 Ca1 C23 76.05(4) . 2_666 ? 
O32 Ca1 C23 118.66(4) . 2_666 ? 
O40 Ca1 C23 97.14(5) . 2_666 ? 
O50 Ca1 Ca1 129.81(3) . 2_666 ? 
O23 Ca1 Ca1 38.93(2) 2_666 2_666 ? 
O3 Ca1 Ca1 120.73(3) . 2_666 ? 
O23 Ca1 Ca1 38.26(2) . 2_666 ? 
O12 Ca1 Ca1 77.72(3) . 2_666 ? 
O32 Ca1 Ca1 88.69(3) . 2_666 ? 
O40 Ca1 Ca1 132.34(4) . 2_666 ? 
C23 Ca1 Ca1 55.45(3) 2_666 2_666 ? 
C5 N1 N2 104.84(13) . . ? 
C3 N2 N1 111.57(13) . . ? 
C3 N2 C6 129.41(14) . . ? 
N1 N2 C6 118.74(13) . . ? 
O3 C3 N2 124.28(14) . . ? 
O3 C3 C4 130.99(14) . . ? 
N2 C3 C4 104.72(13) . . ? 
C3 O3 Ca1 128.76(10) . . ? 
C5 C4 C3 105.95(14) . . ? 
C5 C4 C12 129.24(15) . . ? 
C3 C4 C12 124.81(14) . . ? 
N1 C5 C4 112.92(15) . . ? 
C11 C6 C7 119.59(17) . . ? 
C11 C6 N2 121.02(15) . . ? 
C7 C6 N2 119.40(16) . . ? 
C8 C7 C6 119.7(2) . . ? 
C9 C8 C7 121.0(2) . . ? 
C8 C9 C10 119.68(19) . . ? 
C9 C10 C11 120.1(2) . . ? 
C6 C11 C10 119.95(18) . . ? 
O12 C12 O13 121.51(14) . . ? 
O12 C12 C4 126.03(15) . . ? 
O13 C12 C4 112.46(13) . . ? 
C12 O12 Ca1 132.96(10) . . ? 
C12 O13 C14 116.73(12) . . ? 
O13 C14 C15 106.48(14) . . ? 
C25 N21 N22 105.10(12) . . ? 
C23 N22 N21 111.64(12) . . ? 
C23 N22 C26 129.27(13) . . ? 
N21 N22 C26 119.09(12) . . ? 
O23 C23 N22 124.02(14) . . ? 
O23 C23 C24 130.70(14) . . ? 
N22 C23 C24 105.24(13) . . ? 
O23 C23 Ca1 39.68(7) . 2_666 ? 
N22 C23 Ca1 110.06(9) . 2_666 ? 
C24 C23 Ca1 124.11(10) . 2_666 ? 
C23 O23 Ca1 120.15(9) . 2_666 ? 
C23 O23 Ca1 121.56(9) . . ? 
Ca1 O23 Ca1 102.81(4) 2_666 . ? 
C23 C24 C25 105.42(14) . . ? 
C23 C24 C32 124.99(14) . . ? 
C25 C24 C32 129.48(14) . . ? 
N21 C25 C24 112.56(14) . . ? 
C31 C26 C27 120.30(15) . . ? 
C31 C26 N22 120.44(14) . . ? 
C27 C26 N22 119.26(14) . . ? 
C28 C27 C26 119.45(16) . . ? 
C29 C28 C27 120.92(16) . . ? 
C28 C29 C30 119.16(17) . . ? 
C29 C30 C31 121.07(17) . . ? 
C30 C31 C26 119.09(16) . . ? 
O32 C32 O33 121.81(15) . . ? 
O32 C32 C24 125.87(14) . . ? 
O33 C32 C24 112.31(13) . . ? 
C32 O32 Ca1 130.10(10) . . ? 
C32 O33 C34 116.94(13) . . ? 
O33 C34 C35 106.52(14) . . ? 
C41 O40 Ca1 142.57(18) . . ? 
C41' O40 Ca1 119.1(8) . . ? 
O40 C41 C42 111.3(3) . . ? 
O40 C41' C42' 108.7(14) . . ? 
  
loop_ 
 _geom_hbond_atom_site_label_D 
 _geom_hbond_atom_site_label_H 
 _geom_hbond_atom_site_label_A 
 _geom_hbond_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
 _geom_hbond_publ_flag 
O50 H50A N21  0.9000(1) 1.873(3) 2.7647(16) 170.4(12) 2_766 yes 
O50 H50B N1  0.9000(1) 1.934(5) 2.7909(17) 158.5(11) 2_656 yes 
  
_refine_diff_density_max    0.296 
_refine_diff_density_min   -0.235 
_refine_diff_density_rms    0.045 
  
  
  
#===END

