# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1433798'
_audit_update_record             
;
2015-10-30 deposited with the CCDC.
2016-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H31 Mg1.50 N2 O12'
_chemical_formula_weight         684.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.2312(10)
_cell_length_b                   11.0797(12)
_cell_length_c                   16.1049(10)
_cell_angle_alpha                95.135(7)
_cell_angle_beta                 92.045(6)
_cell_angle_gamma                113.333(10)
_cell_volume                     1664.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    3624
_cell_measurement_theta_min      3.6200
_cell_measurement_theta_max      28.2850

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             714
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9746
_exptl_absorpt_correction_T_max  0.9872
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11996
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0643
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.22
_diffrn_reflns_theta_max         26.37
_reflns_number_total             6792
_reflns_number_gt                4705
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0551P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6792
_refine_ls_number_parameters     443
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.1292
_refine_ls_wR_factor_gt          0.1158
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.017
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg -0.5000 0.0000 0.5000 0.0223(2) Uani 1 2 d S . .
Mg2 Mg -0.21674(7) 0.28366(6) 0.44130(4) 0.02768(18) Uani 1 1 d . . .
O1 O -0.18406(16) 0.21460(18) 0.93921(9) 0.0483(5) Uani 1 1 d . . .
O2 O 0.06868(16) 0.31084(16) 1.19982(8) 0.0377(4) Uani 1 1 d . . .
O3 O 0.31418(16) 0.27868(16) 0.95869(9) 0.0443(4) Uani 1 1 d . . .
O4 O -0.17124(16) 0.37850(13) 0.56939(8) 0.0341(4) Uani 1 1 d . . .
O5 O -0.30576(15) 0.16620(13) 0.54340(8) 0.0290(3) Uani 1 1 d . . .
O6 O 0.43412(15) 0.12013(14) 1.43750(9) 0.0335(4) Uani 1 1 d . . .
O7 O 0.60324(15) 0.31583(14) 1.41717(9) 0.0351(4) Uani 1 1 d . . .
O8 O 0.27504(17) -0.14131(14) 0.65558(9) 0.0398(4) Uani 1 1 d . . .
O9 O 0.40892(16) 0.04456(14) 0.60378(8) 0.0353(4) Uani 1 1 d . . .
O10 O -0.03512(19) 0.2504(2) 0.46560(12) 0.0612(5) Uani 1 1 d . . .
O11 O -0.10904(16) 0.44658(15) 0.38465(9) 0.0462(4) Uani 1 1 d D . .
H11B H -0.1346 0.4619 0.3378 0.055 Uiso 1 1 d RD . .
H11A H -0.0190 0.4976 0.3919 0.055 Uiso 1 1 d RD . .
O12 O 0.7696(3) 0.4604(2) 0.23355(13) 0.0773(6) Uani 1 1 d . . .
N1 N 0.1556(2) 0.2616(2) 0.54469(14) 0.0500(5) Uani 1 1 d . . .
N2 N 0.6325(2) 0.3113(2) 0.12675(14) 0.0540(6) Uani 1 1 d . . .
C1 C -0.0533(2) 0.2438(2) 0.98100(13) 0.0333(5) Uani 1 1 d . . .
C2 C -0.0498(2) 0.2673(2) 1.06706(12) 0.0304(5) Uani 1 1 d . . .
H2 H -0.1293 0.2689 1.0925 0.036 Uiso 1 1 calc R . .
C3 C 0.0740(2) 0.2883(2) 1.11441(12) 0.0293(5) Uani 1 1 d . . .
C4 C 0.1936(2) 0.2870(2) 1.07719(13) 0.0333(5) Uani 1 1 d . . .
H4 H 0.2764 0.3000 1.1093 0.040 Uiso 1 1 calc R . .
C5 C 0.1861(2) 0.2657(2) 0.99115(13) 0.0329(5) Uani 1 1 d . . .
C6 C 0.0643(2) 0.2434(2) 0.94133(13) 0.0362(5) Uani 1 1 d . . .
H6 H 0.0614 0.2287 0.8834 0.043 Uiso 1 1 calc R . .
C7 C -0.1910(2) 0.2295(2) 0.85389(13) 0.0376(6) Uani 1 1 d . . .
C8 C -0.2604(3) 0.1178(2) 0.79893(14) 0.0427(6) Uani 1 1 d . . .
H8 H -0.2950 0.0347 0.8178 0.051 Uiso 1 1 calc R . .
C9 C -0.2780(3) 0.1307(2) 0.71481(13) 0.0379(6) Uani 1 1 d . . .
H9 H -0.3268 0.0557 0.6772 0.046 Uiso 1 1 calc R . .
C10 C -0.2236(2) 0.2544(2) 0.68634(12) 0.0286(5) Uani 1 1 d . . .
C11 C -0.1517(2) 0.3650(2) 0.74334(13) 0.0363(5) Uani 1 1 d . . .
H11 H -0.1140 0.4484 0.7248 0.044 Uiso 1 1 calc R . .
C12 C -0.1356(3) 0.3529(2) 0.82725(13) 0.0434(6) Uani 1 1 d . . .
H12 H -0.0876 0.4275 0.8653 0.052 Uiso 1 1 calc R . .
C13 C -0.2369(2) 0.2670(2) 0.59513(12) 0.0268(5) Uani 1 1 d . . .
C14 C 0.1717(2) 0.2947(2) 1.25223(12) 0.0311(5) Uani 1 1 d . . .
C15 C 0.1308(2) 0.1814(2) 1.29102(15) 0.0428(6) Uani 1 1 d . . .
H15 H 0.0376 0.1179 1.2823 0.051 Uiso 1 1 calc R . .
C16 C 0.2295(2) 0.1629(2) 1.34300(15) 0.0406(6) Uani 1 1 d . . .
H16 H 0.2019 0.0868 1.3699 0.049 Uiso 1 1 calc R . .
C17 C 0.3690(2) 0.2555(2) 1.35594(12) 0.0273(5) Uani 1 1 d . . .
C18 C 0.4067(2) 0.3704(2) 1.31783(14) 0.0374(5) Uani 1 1 d . . .
H18 H 0.4997 0.4344 1.3266 0.045 Uiso 1 1 calc R . .
C19 C 0.3073(3) 0.3914(2) 1.26659(14) 0.0399(6) Uani 1 1 d . . .
H19 H 0.3323 0.4698 1.2424 0.048 Uiso 1 1 calc R . .
C20 C 0.4780(2) 0.2289(2) 1.40818(12) 0.0270(5) Uani 1 1 d . . .
C21 C 0.3130(2) 0.2025(2) 0.88454(13) 0.0351(5) Uani 1 1 d . . .
C22 C 0.2346(3) 0.0687(2) 0.87264(13) 0.0389(6) Uani 1 1 d . . .
H22 H 0.1754 0.0263 0.9129 0.047 Uiso 1 1 calc R . .
C23 C 0.2447(2) -0.0024(2) 0.79979(13) 0.0338(5) Uani 1 1 d . . .
H23 H 0.1920 -0.0934 0.7912 0.041 Uiso 1 1 calc R . .
C24 C 0.3324(2) 0.0603(2) 0.73966(12) 0.0284(5) Uani 1 1 d . . .
C25 C 0.4116(3) 0.1949(2) 0.75391(14) 0.0396(6) Uani 1 1 d . . .
H25 H 0.4720 0.2376 0.7142 0.047 Uiso 1 1 calc R . .
C26 C 0.4026(3) 0.2673(2) 0.82624(14) 0.0422(6) Uani 1 1 d . . .
H26 H 0.4561 0.3581 0.8354 0.051 Uiso 1 1 calc R . .
C27 C 0.3399(2) -0.0181(2) 0.65981(12) 0.0290(5) Uani 1 1 d . . .
C28 C 0.0915(3) 0.3046(3) 0.48960(16) 0.0467(6) Uani 1 1 d . . .
H28 H 0.1463 0.3818 0.4673 0.056 Uiso 1 1 calc R . .
C29 C 0.3059(3) 0.3334(3) 0.5715(2) 0.0740(9) Uani 1 1 d . . .
H29A H 0.3455 0.4088 0.5411 0.111 Uiso 1 1 calc R . .
H29B H 0.3553 0.2765 0.5608 0.111 Uiso 1 1 calc R . .
H29C H 0.3162 0.3624 0.6302 0.111 Uiso 1 1 calc R . .
C30 C 0.0782(4) 0.1474(4) 0.5853(3) 0.1146(15) Uani 1 1 d . . .
H30A H 0.0831 0.1726 0.6443 0.172 Uiso 1 1 calc R . .
H30B H 0.1194 0.0836 0.5756 0.172 Uiso 1 1 calc R . .
H30C H -0.0197 0.1094 0.5632 0.172 Uiso 1 1 calc R . .
C31 C 0.6910(3) 0.3478(4) 0.20466(19) 0.0619(8) Uani 1 1 d . . .
H31 H 0.6705 0.2822 0.2403 0.074 Uiso 1 1 calc R . .
C32 C 0.6589(4) 0.4077(3) 0.06770(19) 0.0748(9) Uani 1 1 d . . .
H32A H 0.7304 0.4910 0.0921 0.112 Uiso 1 1 calc R . .
H32B H 0.5722 0.4181 0.0538 0.112 Uiso 1 1 calc R . .
H32C H 0.6916 0.3780 0.0179 0.112 Uiso 1 1 calc R . .
C33 C 0.5414(4) 0.1754(3) 0.0968(2) 0.0880(11) Uani 1 1 d . . .
H33A H 0.5374 0.1201 0.1400 0.132 Uiso 1 1 calc R . .
H33B H 0.5793 0.1471 0.0487 0.132 Uiso 1 1 calc R . .
H33C H 0.4470 0.1689 0.0816 0.132 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O6 2.0349(14) 2_557 ?
Mg1 O6 2.0349(14) 1_454 ?
Mg1 O9 2.0575(13) 2_556 ?
Mg1 O9 2.0575(13) 1_455 ?
Mg1 O5 2.1448(14) 2_456 ?
Mg1 O5 2.1448(14) . ?
Mg1 Mg2 3.5612(8) . ?
Mg1 Mg2 3.5612(8) 2_456 ?
Mg2 O8 2.0063(16) 2_556 ?
Mg2 O11 2.0239(15) . ?
Mg2 O7 2.0406(16) 1_454 ?
Mg2 O10 2.0638(19) . ?
Mg2 O4 2.1754(15) . ?
Mg2 O5 2.1859(14) . ?
Mg2 C13 2.510(2) . ?
O1 C1 1.379(3) . ?
O1 C7 1.401(2) . ?
O2 C3 1.383(2) . ?
O2 C14 1.403(2) . ?
O3 C5 1.387(2) . ?
O3 C21 1.396(2) . ?
O4 C13 1.266(2) . ?
O5 C13 1.267(2) . ?
O6 C20 1.251(2) . ?
O6 Mg1 2.0349(14) 1_656 ?
O7 C20 1.255(2) . ?
O7 Mg2 2.0406(16) 1_656 ?
O8 C27 1.253(2) . ?
O8 Mg2 2.0063(16) 2_556 ?
O9 C27 1.251(2) . ?
O9 Mg1 2.0575(13) 1_655 ?
O10 C28 1.223(3) . ?
O11 H11B 0.8426 . ?
O11 H11A 0.8662 . ?
O12 C31 1.222(3) . ?
N1 C28 1.314(3) . ?
N1 C30 1.430(4) . ?
N1 C29 1.451(3) . ?
N2 C31 1.327(4) . ?
N2 C32 1.446(3) . ?
N2 C33 1.447(4) . ?
C1 C6 1.383(3) . ?
C1 C2 1.384(3) . ?
C2 C3 1.381(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.386(3) . ?
C4 C5 1.379(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.381(3) . ?
C6 H6 0.9300 . ?
C7 C12 1.372(3) . ?
C7 C8 1.372(3) . ?
C8 C9 1.388(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.388(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.387(3) . ?
C10 C13 1.495(3) . ?
C11 C12 1.380(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C14 C19 1.371(3) . ?
C14 C15 1.373(3) . ?
C15 C16 1.377(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.383(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.384(3) . ?
C17 C20 1.509(3) . ?
C18 C19 1.390(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C21 C22 1.369(3) . ?
C21 C26 1.378(3) . ?
C22 C23 1.384(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.383(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.379(3) . ?
C24 C27 1.508(3) . ?
C25 C26 1.381(3) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Mg1 O6 180.00(7) 2_557 1_454 ?
O6 Mg1 O9 88.93(6) 2_557 2_556 ?
O6 Mg1 O9 91.07(6) 1_454 2_556 ?
O6 Mg1 O9 91.07(6) 2_557 1_455 ?
O6 Mg1 O9 88.93(6) 1_454 1_455 ?
O9 Mg1 O9 180.00(4) 2_556 1_455 ?
O6 Mg1 O5 89.70(6) 2_557 2_456 ?
O6 Mg1 O5 90.30(6) 1_454 2_456 ?
O9 Mg1 O5 88.51(6) 2_556 2_456 ?
O9 Mg1 O5 91.49(6) 1_455 2_456 ?
O6 Mg1 O5 90.30(6) 2_557 . ?
O6 Mg1 O5 89.70(6) 1_454 . ?
O9 Mg1 O5 91.49(6) 2_556 . ?
O9 Mg1 O5 88.51(6) 1_455 . ?
O5 Mg1 O5 180.0 2_456 . ?
O6 Mg1 Mg2 114.19(4) 2_557 . ?
O6 Mg1 Mg2 65.81(4) 1_454 . ?
O9 Mg1 Mg2 67.80(4) 2_556 . ?
O9 Mg1 Mg2 112.20(4) 1_455 . ?
O5 Mg1 Mg2 144.94(4) 2_456 . ?
O5 Mg1 Mg2 35.06(4) . . ?
O6 Mg1 Mg2 65.81(4) 2_557 2_456 ?
O6 Mg1 Mg2 114.19(4) 1_454 2_456 ?
O9 Mg1 Mg2 112.20(4) 2_556 2_456 ?
O9 Mg1 Mg2 67.80(4) 1_455 2_456 ?
O5 Mg1 Mg2 35.06(4) 2_456 2_456 ?
O5 Mg1 Mg2 144.94(4) . 2_456 ?
Mg2 Mg1 Mg2 180.000(19) . 2_456 ?
O8 Mg2 O11 101.37(7) 2_556 . ?
O8 Mg2 O7 90.55(7) 2_556 1_454 ?
O11 Mg2 O7 87.54(7) . 1_454 ?
O8 Mg2 O10 89.28(8) 2_556 . ?
O11 Mg2 O10 92.62(8) . . ?
O7 Mg2 O10 179.78(8) 1_454 . ?
O8 Mg2 O4 160.21(7) 2_556 . ?
O11 Mg2 O4 97.53(6) . . ?
O7 Mg2 O4 96.09(6) 1_454 . ?
O10 Mg2 O4 84.03(7) . . ?
O8 Mg2 O5 100.66(6) 2_556 . ?
O11 Mg2 O5 157.95(7) . . ?
O7 Mg2 O5 93.20(6) 1_454 . ?
O10 Mg2 O5 86.70(7) . . ?
O4 Mg2 O5 60.46(5) . . ?
O8 Mg2 C13 130.32(7) 2_556 . ?
O11 Mg2 C13 127.77(7) . . ?
O7 Mg2 C13 97.61(7) 1_454 . ?
O10 Mg2 C13 82.40(7) . . ?
O4 Mg2 C13 30.29(6) . . ?
O5 Mg2 C13 30.32(6) . . ?
O8 Mg2 Mg1 71.97(4) 2_556 . ?
O11 Mg2 Mg1 161.29(6) . . ?
O7 Mg2 Mg1 75.26(4) 1_454 . ?
O10 Mg2 Mg1 104.56(6) . . ?
O4 Mg2 Mg1 91.68(4) . . ?
O5 Mg2 Mg1 34.31(4) . . ?
C13 Mg2 Mg1 63.23(5) . . ?
C1 O1 C7 119.37(16) . . ?
C3 O2 C14 117.74(15) . . ?
C5 O3 C21 119.63(17) . . ?
C13 O4 Mg2 89.66(12) . . ?
C13 O5 Mg1 150.33(13) . . ?
C13 O5 Mg2 89.15(11) . . ?
Mg1 O5 Mg2 110.63(6) . . ?
C20 O6 Mg1 142.93(15) . 1_656 ?
C20 O7 Mg2 125.70(14) . 1_656 ?
C27 O8 Mg2 131.90(13) . 2_556 ?
C27 O9 Mg1 135.69(13) . 1_655 ?
C28 O10 Mg2 143.6(2) . . ?
Mg2 O11 H11B 124.9 . . ?
Mg2 O11 H11A 127.9 . . ?
H11B O11 H11A 103.8 . . ?
C28 N1 C30 121.5(3) . . ?
C28 N1 C29 121.3(2) . . ?
C30 N1 C29 117.0(3) . . ?
C31 N2 C32 120.5(3) . . ?
C31 N2 C33 122.4(3) . . ?
C32 N2 C33 117.1(3) . . ?
O1 C1 C6 123.27(18) . . ?
O1 C1 C2 114.78(18) . . ?
C6 C1 C2 121.9(2) . . ?
C3 C2 C1 118.75(19) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 O2 115.13(17) . . ?
C2 C3 C4 121.19(18) . . ?
O2 C3 C4 123.68(19) . . ?
C5 C4 C3 118.1(2) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
C4 C5 C6 122.72(19) . . ?
C4 C5 O3 114.3(2) . . ?
C6 C5 O3 122.77(18) . . ?
C5 C6 C1 117.38(18) . . ?
C5 C6 H6 121.3 . . ?
C1 C6 H6 121.3 . . ?
C12 C7 C8 121.5(2) . . ?
C12 C7 O1 120.6(2) . . ?
C8 C7 O1 117.8(2) . . ?
C7 C8 C9 119.0(2) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C8 C9 C10 120.5(2) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 118.95(19) . . ?
C11 C10 C13 120.73(18) . . ?
C9 C10 C13 120.27(19) . . ?
C12 C11 C10 120.7(2) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C7 C12 C11 119.2(2) . . ?
C7 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
O4 C13 O5 120.14(18) . . ?
O4 C13 C10 119.10(18) . . ?
O5 C13 C10 120.62(17) . . ?
O4 C13 Mg2 60.06(10) . . ?
O5 C13 Mg2 60.53(10) . . ?
C10 C13 Mg2 169.50(15) . . ?
C19 C14 C15 121.2(2) . . ?
C19 C14 O2 120.92(19) . . ?
C15 C14 O2 117.8(2) . . ?
C14 C15 C16 119.1(2) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C15 C16 C17 121.3(2) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C16 C17 C18 118.5(2) . . ?
C16 C17 C20 120.38(19) . . ?
C18 C17 C20 121.11(19) . . ?
C17 C18 C19 120.7(2) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C14 C19 C18 119.1(2) . . ?
C14 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
O6 C20 O7 126.3(2) . . ?
O6 C20 C17 116.09(19) . . ?
O7 C20 C17 117.60(18) . . ?
C22 C21 C26 121.51(19) . . ?
C22 C21 O3 121.81(19) . . ?
C26 C21 O3 116.5(2) . . ?
C21 C22 C23 118.98(19) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C24 C23 C22 120.7(2) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C25 C24 C23 118.96(18) . . ?
C25 C24 C27 120.94(17) . . ?
C23 C24 C27 120.09(18) . . ?
C24 C25 C26 121.0(2) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C21 C26 C25 118.8(2) . . ?
C21 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
O9 C27 O8 125.77(18) . . ?
O9 C27 C24 117.72(18) . . ?
O8 C27 C24 116.51(17) . . ?
O10 C28 N1 124.6(3) . . ?
O10 C28 H28 117.7 . . ?
N1 C28 H28 117.7 . . ?
N1 C29 H29A 109.5 . . ?
N1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N1 C30 H30A 109.5 . . ?
N1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O12 C31 N2 125.6(3) . . ?
O12 C31 H31 117.2 . . ?
N2 C31 H31 117.2 . . ?
N2 C32 H32A 109.5 . . ?
N2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 C33 H33A 109.5 . . ?
N2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 Mg1 Mg2 O8 94.36(7) 2_557 . . 2_556 ?
O6 Mg1 Mg2 O8 -85.64(7) 1_454 . . 2_556 ?
O9 Mg1 Mg2 O8 16.21(7) 2_556 . . 2_556 ?
O9 Mg1 Mg2 O8 -163.79(7) 1_455 . . 2_556 ?
O5 Mg1 Mg2 O8 -34.71(9) 2_456 . . 2_556 ?
O5 Mg1 Mg2 O8 145.29(9) . . . 2_556 ?
O6 Mg1 Mg2 O11 166.04(17) 2_557 . . . ?
O6 Mg1 Mg2 O11 -13.96(17) 1_454 . . . ?
O9 Mg1 Mg2 O11 87.90(17) 2_556 . . . ?
O9 Mg1 Mg2 O11 -92.10(17) 1_455 . . . ?
O5 Mg1 Mg2 O11 36.97(18) 2_456 . . . ?
O5 Mg1 Mg2 O11 -143.03(18) . . . . ?
O6 Mg1 Mg2 O7 -170.13(6) 2_557 . . 1_454 ?
O6 Mg1 Mg2 O7 9.87(6) 1_454 . . 1_454 ?
O9 Mg1 Mg2 O7 111.73(7) 2_556 . . 1_454 ?
O9 Mg1 Mg2 O7 -68.27(7) 1_455 . . 1_454 ?
O5 Mg1 Mg2 O7 60.80(8) 2_456 . . 1_454 ?
O5 Mg1 Mg2 O7 -119.20(8) . . . 1_454 ?
O6 Mg1 Mg2 O10 9.99(7) 2_557 . . . ?
O6 Mg1 Mg2 O10 -170.01(7) 1_454 . . . ?
O9 Mg1 Mg2 O10 -68.15(7) 2_556 . . . ?
O9 Mg1 Mg2 O10 111.85(7) 1_455 . . . ?
O5 Mg1 Mg2 O10 -119.08(9) 2_456 . . . ?
O5 Mg1 Mg2 O10 60.92(9) . . . . ?
O6 Mg1 Mg2 O4 -74.27(6) 2_557 . . . ?
O6 Mg1 Mg2 O4 105.73(6) 1_454 . . . ?
O9 Mg1 Mg2 O4 -152.42(7) 2_556 . . . ?
O9 Mg1 Mg2 O4 27.58(7) 1_455 . . . ?
O5 Mg1 Mg2 O4 156.66(8) 2_456 . . . ?
O5 Mg1 Mg2 O4 -23.34(8) . . . . ?
O6 Mg1 Mg2 O5 -50.93(8) 2_557 . . . ?
O6 Mg1 Mg2 O5 129.07(8) 1_454 . . . ?
O9 Mg1 Mg2 O5 -129.08(8) 2_556 . . . ?
O9 Mg1 Mg2 O5 50.92(8) 1_455 . . . ?
O5 Mg1 Mg2 O5 180.0 2_456 . . . ?
O6 Mg1 Mg2 C13 -63.50(7) 2_557 . . . ?
O6 Mg1 Mg2 C13 116.50(7) 1_454 . . . ?
O9 Mg1 Mg2 C13 -141.65(7) 2_556 . . . ?
O9 Mg1 Mg2 C13 38.35(7) 1_455 . . . ?
O5 Mg1 Mg2 C13 167.43(8) 2_456 . . . ?
O5 Mg1 Mg2 C13 -12.57(8) . . . . ?
O8 Mg2 O4 C13 -14.3(3) 2_556 . . . ?
O11 Mg2 O4 C13 -177.01(13) . . . . ?
O7 Mg2 O4 C13 94.67(13) 1_454 . . . ?
O10 Mg2 O4 C13 -85.15(13) . . . . ?
O5 Mg2 O4 C13 4.44(11) . . . . ?
Mg1 Mg2 O4 C13 19.32(12) . . . . ?
O6 Mg1 O5 C13 -96.1(3) 2_557 . . . ?
O6 Mg1 O5 C13 83.9(3) 1_454 . . . ?
O9 Mg1 O5 C13 174.9(3) 2_556 . . . ?
O9 Mg1 O5 C13 -5.1(3) 1_455 . . . ?
Mg2 Mg1 O5 C13 129.0(3) . . . . ?
Mg2 Mg1 O5 C13 -51.0(3) 2_456 . . . ?
O6 Mg1 O5 Mg2 134.91(7) 2_557 . . . ?
O6 Mg1 O5 Mg2 -45.09(7) 1_454 . . . ?
O9 Mg1 O5 Mg2 45.97(7) 2_556 . . . ?
O9 Mg1 O5 Mg2 -134.03(7) 1_455 . . . ?
Mg2 Mg1 O5 Mg2 180.0 2_456 . . . ?
O8 Mg2 O5 C13 169.21(12) 2_556 . . . ?
O11 Mg2 O5 C13 -8.3(2) . . . . ?
O7 Mg2 O5 C13 -99.63(12) 1_454 . . . ?
O10 Mg2 O5 C13 80.56(13) . . . . ?
O4 Mg2 O5 C13 -4.44(11) . . . . ?
Mg1 Mg2 O5 C13 -157.36(15) . . . . ?
O8 Mg2 O5 Mg1 -33.43(8) 2_556 . . . ?
O11 Mg2 O5 Mg1 149.08(16) . . . . ?
O7 Mg2 O5 Mg1 57.73(7) 1_454 . . . ?
O10 Mg2 O5 Mg1 -122.08(8) . . . . ?
O4 Mg2 O5 Mg1 152.92(9) . . . . ?
C13 Mg2 O5 Mg1 157.36(15) . . . . ?
O8 Mg2 O10 C28 144.1(3) 2_556 . . . ?
O11 Mg2 O10 C28 42.8(3) . . . . ?
O4 Mg2 O10 C28 -54.5(3) . . . . ?
O5 Mg2 O10 C28 -115.2(3) . . . . ?
C13 Mg2 O10 C28 -85.0(3) . . . . ?
Mg1 Mg2 O10 C28 -144.7(3) . . . . ?
C7 O1 C1 C6 -23.0(3) . . . . ?
C7 O1 C1 C2 160.2(2) . . . . ?
O1 C1 C2 C3 175.6(2) . . . . ?
C6 C1 C2 C3 -1.3(3) . . . . ?
C1 C2 C3 O2 -179.92(19) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C14 O2 C3 C2 161.84(19) . . . . ?
C14 O2 C3 C4 -18.5(3) . . . . ?
C2 C3 C4 C5 0.8(3) . . . . ?
O2 C3 C4 C5 -178.8(2) . . . . ?
C3 C4 C5 C6 -1.2(3) . . . . ?
C3 C4 C5 O3 174.01(18) . . . . ?
C21 O3 C5 C4 148.7(2) . . . . ?
C21 O3 C5 C6 -36.1(3) . . . . ?
C4 C5 C6 C1 0.4(3) . . . . ?
O3 C5 C6 C1 -174.44(19) . . . . ?
O1 C1 C6 C5 -175.7(2) . . . . ?
C2 C1 C6 C5 0.9(3) . . . . ?
C1 O1 C7 C12 -68.3(3) . . . . ?
C1 O1 C7 C8 114.6(2) . . . . ?
C12 C7 C8 C9 -1.8(4) . . . . ?
O1 C7 C8 C9 175.3(2) . . . . ?
C7 C8 C9 C10 1.5(4) . . . . ?
C8 C9 C10 C11 -0.3(3) . . . . ?
C8 C9 C10 C13 177.1(2) . . . . ?
C9 C10 C11 C12 -0.6(3) . . . . ?
C13 C10 C11 C12 -178.0(2) . . . . ?
C8 C7 C12 C11 1.0(4) . . . . ?
O1 C7 C12 C11 -176.1(2) . . . . ?
C10 C11 C12 C7 0.3(4) . . . . ?
Mg2 O4 C13 O5 -7.72(19) . . . . ?
Mg2 O4 C13 C10 167.97(17) . . . . ?
Mg1 O5 C13 O4 -125.6(2) . . . . ?
Mg2 O5 C13 O4 7.69(19) . . . . ?
Mg1 O5 C13 C10 58.8(4) . . . . ?
Mg2 O5 C13 C10 -167.94(17) . . . . ?
Mg1 O5 C13 Mg2 -133.3(3) . . . . ?
C11 C10 C13 O4 6.1(3) . . . . ?
C9 C10 C13 O4 -171.2(2) . . . . ?
C11 C10 C13 O5 -178.20(19) . . . . ?
C9 C10 C13 O5 4.5(3) . . . . ?
C11 C10 C13 Mg2 88.6(8) . . . . ?
C9 C10 C13 Mg2 -88.7(8) . . . . ?
O8 Mg2 C13 O4 173.70(12) 2_556 . . . ?
O11 Mg2 C13 O4 3.75(16) . . . . ?
O7 Mg2 C13 O4 -89.05(12) 1_454 . . . ?
O10 Mg2 C13 O4 91.17(13) . . . . ?
O5 Mg2 C13 O4 -172.33(19) . . . . ?
Mg1 Mg2 C13 O4 -158.26(13) . . . . ?
O8 Mg2 C13 O5 -13.97(16) 2_556 . . . ?
O11 Mg2 C13 O5 176.08(11) . . . . ?
O7 Mg2 C13 O5 83.28(12) 1_454 . . . ?
O10 Mg2 C13 O5 -96.50(13) . . . . ?
O4 Mg2 C13 O5 172.33(19) . . . . ?
Mg1 Mg2 C13 O5 14.06(9) . . . . ?
O8 Mg2 C13 C10 85.3(8) 2_556 . . . ?
O11 Mg2 C13 C10 -84.7(8) . . . . ?
O7 Mg2 C13 C10 -177.5(8) 1_454 . . . ?
O10 Mg2 C13 C10 2.8(8) . . . . ?
O4 Mg2 C13 C10 -88.4(8) . . . . ?
O5 Mg2 C13 C10 99.3(8) . . . . ?
Mg1 Mg2 C13 C10 113.3(8) . . . . ?
C3 O2 C14 C19 79.5(3) . . . . ?
C3 O2 C14 C15 -103.0(2) . . . . ?
C19 C14 C15 C16 -2.3(3) . . . . ?
O2 C14 C15 C16 -179.84(19) . . . . ?
C14 C15 C16 C17 -0.8(4) . . . . ?
C15 C16 C17 C18 2.4(3) . . . . ?
C15 C16 C17 C20 -175.6(2) . . . . ?
C16 C17 C18 C19 -1.1(3) . . . . ?
C20 C17 C18 C19 176.94(19) . . . . ?
C15 C14 C19 C18 3.6(3) . . . . ?
O2 C14 C19 C18 -178.94(18) . . . . ?
C17 C18 C19 C14 -1.9(3) . . . . ?
Mg1 O6 C20 O7 -6.7(4) 1_656 . . . ?
Mg1 O6 C20 C17 172.25(14) 1_656 . . . ?
Mg2 O7 C20 O6 24.9(3) 1_656 . . . ?
Mg2 O7 C20 C17 -154.05(13) 1_656 . . . ?
C16 C17 C20 O6 0.4(3) . . . . ?
C18 C17 C20 O6 -177.62(19) . . . . ?
C16 C17 C20 O7 179.37(19) . . . . ?
C18 C17 C20 O7 1.4(3) . . . . ?
C5 O3 C21 C22 -49.2(3) . . . . ?
C5 O3 C21 C26 135.3(2) . . . . ?
C26 C21 C22 C23 -0.8(4) . . . . ?
O3 C21 C22 C23 -176.1(2) . . . . ?
C21 C22 C23 C24 -0.1(4) . . . . ?
C22 C23 C24 C25 1.0(3) . . . . ?
C22 C23 C24 C27 -178.7(2) . . . . ?
C23 C24 C25 C26 -1.0(4) . . . . ?
C27 C24 C25 C26 178.6(2) . . . . ?
C22 C21 C26 C25 0.7(4) . . . . ?
O3 C21 C26 C25 176.3(2) . . . . ?
C24 C25 C26 C21 0.2(4) . . . . ?
Mg1 O9 C27 O8 -19.5(4) 1_655 . . . ?
Mg1 O9 C27 C24 160.86(15) 1_655 . . . ?
Mg2 O8 C27 O9 -14.7(3) 2_556 . . . ?
Mg2 O8 C27 C24 164.93(14) 2_556 . . . ?
C25 C24 C27 O9 -6.9(3) . . . . ?
C23 C24 C27 O9 172.8(2) . . . . ?
C25 C24 C27 O8 173.4(2) . . . . ?
C23 C24 C27 O8 -6.9(3) . . . . ?
Mg2 O10 C28 N1 134.4(3) . . . . ?
C30 N1 C28 O10 -3.1(4) . . . . ?
C29 N1 C28 O10 -178.5(2) . . . . ?
C32 N2 C31 O12 -0.3(5) . . . . ?
C33 N2 C31 O12 179.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.063
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1433799'
_audit_update_record             
;
2015-10-30 deposited with the CCDC.
2016-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H33 Mg1.50 N2 O11'
_chemical_formula_weight         694.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.6875(12)
_cell_length_b                   12.7337(10)
_cell_length_c                   16.6287(7)
_cell_angle_alpha                107.084(6)
_cell_angle_beta                 106.160(7)
_cell_angle_gamma                98.287(8)
_cell_volume                     2202.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    3509
_cell_measurement_theta_min      3.7450
_cell_measurement_theta_max      26.4150

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    1.047
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             726
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9809
_exptl_absorpt_correction_T_max  0.9828
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14127
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0734
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.24
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7721
_reflns_number_gt                4947
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1113P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7721
_refine_ls_number_parameters     454
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0671
_refine_ls_wR_factor_ref         0.2108
_refine_ls_wR_factor_gt          0.1896
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.5000 0.5000 0.0000 0.0315(2) Uani 1 2 d S . .
Mg2 Mg 0.30230(6) 0.68448(5) 0.03950(4) 0.03693(17) Uani 1 1 d . . .
O1 O 0.05929(14) 0.17413(11) 0.21687(7) 0.0508(4) Uani 1 1 d . . .
O2 O -0.05434(17) 0.07075(13) 0.43988(8) 0.0795(6) Uani 1 1 d . . .
O3 O 0.2348(2) 0.41930(16) 0.51876(9) 0.1095(8) Uani 1 1 d . . .
O4 O 0.38371(12) 0.44772(11) 0.06188(8) 0.0432(4) Uani 1 1 d . . .
O5 O 0.24165(13) 0.54706(11) 0.06831(9) 0.0503(4) Uani 1 1 d . . .
O6 O -0.40963(13) -0.35533(10) 0.11074(8) 0.0427(4) Uani 1 1 d . . .
O7 O -0.54460(14) -0.25862(13) 0.14511(8) 0.0525(4) Uani 1 1 d . . .
O8 O 0.18948(13) 0.60494(13) 0.90282(8) 0.0531(4) Uani 1 1 d . . .
O9 O 0.37844(12) 0.58654(10) 0.94242(7) 0.0372(4) Uani 1 1 d . . .
O10 O 0.35771(15) 0.82465(12) -0.00051(10) 0.0612(5) Uani 1 1 d . . .
O11 O 0.18412(14) 0.76105(13) 0.08544(10) 0.0608(5) Uani 1 1 d . . .
N1 N 0.3952(2) 0.85202(17) -0.11828(14) 0.0746(7) Uani 1 1 d . . .
N2 N 0.0064(2) 0.7852(2) 0.09957(14) 0.0878(9) Uani 1 1 d . . .
C1 C 0.07054(19) 0.20402(16) 0.30500(11) 0.0387(5) Uani 1 1 d . . .
C2 C 0.0004(2) 0.12463(17) 0.32496(11) 0.0464(6) Uani 1 1 d . . .
H2 H -0.0516 0.0586 0.2801 0.056 Uiso 1 1 calc R . .
C3 C 0.0093(2) 0.14555(18) 0.41256(12) 0.0528(7) Uani 1 1 d . . .
C4 C 0.0869(2) 0.2430(2) 0.48007(12) 0.0656(8) Uani 1 1 d . . .
H4 H 0.0940 0.2557 0.5395 0.079 Uiso 1 1 calc R . .
C5 C 0.1527(2) 0.32041(19) 0.45722(12) 0.0634(8) Uani 1 1 d . . .
C6 C 0.1460(2) 0.30327(17) 0.37014(12) 0.0501(6) Uani 1 1 d . . .
H6 H 0.1911 0.3571 0.3559 0.060 Uiso 1 1 calc R . .
C7 C 0.12048(19) 0.25304(16) 0.18849(10) 0.0396(5) Uani 1 1 d . . .
C8 C 0.0557(2) 0.31850(18) 0.15204(12) 0.0475(6) Uani 1 1 d . . .
H8 H -0.0254 0.3150 0.1494 0.057 Uiso 1 1 calc R . .
C9 C 0.11299(19) 0.38967(18) 0.11934(12) 0.0466(6) Uani 1 1 d . . .
H9 H 0.0703 0.4361 0.0958 0.056 Uiso 1 1 calc R . .
C10 C 0.23134(18) 0.39435(15) 0.12035(11) 0.0361(5) Uani 1 1 d . . .
C11 C 0.2949(2) 0.32646(17) 0.15775(12) 0.0453(6) Uani 1 1 d . . .
H11 H 0.3752 0.3284 0.1590 0.054 Uiso 1 1 calc R . .
C12 C 0.2400(2) 0.25574(17) 0.19328(12) 0.0465(6) Uani 1 1 d . . .
H12 H 0.2831 0.2115 0.2195 0.056 Uiso 1 1 calc R . .
C13 C 0.29082(18) 0.47008(17) 0.08030(11) 0.0374(5) Uani 1 1 d . . .
C14 C -0.1508(2) -0.01736(19) 0.37262(12) 0.0601(7) Uani 1 1 d . . .
C15 C -0.1279(2) -0.12174(19) 0.33682(14) 0.0594(7) Uani 1 1 d . . .
H15 H -0.0507 -0.1346 0.3580 0.071 Uiso 1 1 calc R . .
C16 C -0.2227(2) -0.20628(19) 0.26876(13) 0.0521(7) Uani 1 1 d . . .
H16 H -0.2087 -0.2767 0.2437 0.063 Uiso 1 1 calc R . .
C17 C -0.33775(19) -0.18827(16) 0.23723(11) 0.0393(6) Uani 1 1 d . . .
C18 C -0.3577(2) -0.08388(19) 0.27746(13) 0.0570(7) Uani 1 1 d . . .
H18 H -0.4359 -0.0719 0.2590 0.068 Uiso 1 1 calc R . .
C19 C -0.2636(3) 0.0031(2) 0.34469(14) 0.0644(8) Uani 1 1 d . . .
H19 H -0.2772 0.0736 0.3700 0.077 Uiso 1 1 calc R . .
C20 C -0.43846(19) -0.27559(16) 0.15877(11) 0.0386(5) Uani 1 1 d . . .
C21 C 0.2427(3) 0.4517(2) 0.60830(14) 0.0782(9) Uani 1 1 d . . .
C22 C 0.1448(3) 0.4791(3) 0.63143(15) 0.0859(11) Uani 1 1 d . . .
H22 H 0.0716 0.4721 0.5875 0.103 Uiso 1 1 calc R . .
C23 C 0.1550(3) 0.5175(2) 0.72109(14) 0.0704(9) Uani 1 1 d . . .
H23 H 0.0886 0.5358 0.7376 0.085 Uiso 1 1 calc R . .
C24 C 0.2655(2) 0.52837(17) 0.78578(12) 0.0469(6) Uani 1 1 d . . .
C25 C 0.3623(2) 0.50204(18) 0.76013(13) 0.0548(7) Uani 1 1 d . . .
H25 H 0.4368 0.5104 0.8033 0.066 Uiso 1 1 calc R . .
C26 C 0.3504(3) 0.4630(2) 0.67054(14) 0.0718(9) Uani 1 1 d . . .
H26 H 0.4164 0.4447 0.6535 0.086 Uiso 1 1 calc R . .
C27 C 0.27712(19) 0.57411(16) 0.88177(12) 0.0395(5) Uani 1 1 d . . .
C28 C 0.2637(3) 0.8467(3) -0.1588(2) 0.0924(11) Uani 1 1 d . . .
H28A H 0.2302 0.7873 -0.2163 0.139 Uiso 1 1 calc R . .
H28B H 0.2555 0.9178 -0.1657 0.139 Uiso 1 1 calc R . .
H28C H 0.2200 0.8317 -0.1207 0.139 Uiso 1 1 calc R . .
C29 C 0.4775(3) 0.8714(3) -0.16808(19) 0.1030(10) Uani 1 1 d . . .
H29A H 0.5463 0.9342 -0.1300 0.155 Uiso 1 1 calc R . .
H29B H 0.4335 0.8879 -0.2191 0.155 Uiso 1 1 calc R . .
H29C H 0.5063 0.8047 -0.1876 0.155 Uiso 1 1 calc R . .
C30 C 0.5655(2) 0.8483(2) 0.00119(16) 0.0645(7) Uani 1 1 d . . .
H30A H 0.5895 0.8794 0.0652 0.097 Uiso 1 1 calc R . .
H30B H 0.6128 0.8965 -0.0191 0.097 Uiso 1 1 calc R . .
H30C H 0.5800 0.7740 -0.0164 0.097 Uiso 1 1 calc R . .
C31 C 0.4304(2) 0.84075(18) -0.03993(16) 0.0599(7) Uani 1 1 d . . .
C32 C -0.0068(3) 0.6798(3) 0.1247(2) 0.0969(11) Uani 1 1 d . . .
H32A H 0.0590 0.6448 0.1178 0.145 Uiso 1 1 calc R . .
H32B H -0.0840 0.6275 0.0863 0.145 Uiso 1 1 calc R . .
H32C H -0.0038 0.7004 0.1857 0.145 Uiso 1 1 calc R . .
C33 C -0.0934(3) 0.8429(3) 0.0939(2) 0.1029(12) Uani 1 1 d . . .
H33A H -0.0602 0.9223 0.1277 0.154 Uiso 1 1 calc R . .
H33B H -0.1503 0.8118 0.1178 0.154 Uiso 1 1 calc R . .
H33C H -0.1351 0.8323 0.0325 0.154 Uiso 1 1 calc R . .
C34 C 0.1029(3) 0.8135(3) 0.08263(16) 0.0747(9) Uani 1 1 d . . .
C35 C 0.1157(3) 0.9194(2) 0.0570(2) 0.0901(11) Uani 1 1 d . . .
H35A H 0.1911 0.9329 0.0449 0.135 Uiso 1 1 calc R . .
H35B H 0.1165 0.9835 0.1054 0.135 Uiso 1 1 calc R . .
H35C H 0.0477 0.9084 0.0046 0.135 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O6 2.0648(11) 2 ?
Mg1 O6 2.0648(11) 1_665 ?
Mg1 O4 2.0662(14) 2_665 ?
Mg1 O4 2.0662(14) . ?
Mg1 O9 2.1127(14) 1_554 ?
Mg1 O9 2.1127(14) 2_666 ?
Mg1 Mg2 3.5765(8) . ?
Mg1 Mg2 3.5765(8) 2_665 ?
Mg2 O7 1.9849(14) 1_665 ?
Mg2 O11 1.9950(18) . ?
Mg2 O5 2.0293(16) . ?
Mg2 O8 2.1271(13) 1_554 ?
Mg2 O10 2.1569(17) . ?
Mg2 O9 2.2113(15) 1_554 ?
Mg2 C27 2.4954(19) 1_554 ?
O1 C1 1.364(2) . ?
O1 C7 1.415(2) . ?
O2 C3 1.380(3) . ?
O2 C14 1.406(2) . ?
O3 C5 1.379(2) . ?
O3 C21 1.396(3) . ?
O4 C13 1.256(2) . ?
O5 C13 1.243(3) . ?
O6 C20 1.247(2) . ?
O6 Mg1 2.0648(11) 1_445 ?
O7 C20 1.260(3) . ?
O7 Mg2 1.9849(14) 1_445 ?
O8 C27 1.249(3) . ?
O8 Mg2 2.1271(13) 1_556 ?
O9 C27 1.277(2) . ?
O9 Mg1 2.1127(14) 1_556 ?
O9 Mg2 2.2113(15) 1_556 ?
O10 C31 1.238(3) . ?
O11 C34 1.235(3) . ?
N1 C31 1.310(3) . ?
N1 C29 1.472(4) . ?
N1 C28 1.479(4) . ?
N2 C34 1.264(4) . ?
N2 C33 1.462(4) . ?
N2 C32 1.518(4) . ?
C1 C6 1.375(2) . ?
C1 C2 1.383(3) . ?
C2 C3 1.372(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.383(3) . ?
C4 C5 1.368(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.377(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.364(3) . ?
C7 C12 1.372(3) . ?
C8 C9 1.372(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.371(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.389(3) . ?
C10 C13 1.516(3) . ?
C11 C12 1.388(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C14 C19 1.361(4) . ?
C14 C15 1.385(4) . ?
C15 C16 1.382(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.379(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.387(3) . ?
C17 C20 1.497(2) . ?
C18 C19 1.387(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C21 C26 1.346(4) . ?
C21 C22 1.364(5) . ?
C22 C23 1.390(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.390(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.367(3) . ?
C24 C27 1.488(3) . ?
C25 C26 1.384(3) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 Mg2 2.4954(19) 1_556 ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.513(4) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.529(4) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Mg1 O6 180.00(6) 2 1_665 ?
O6 Mg1 O4 91.45(5) 2 2_665 ?
O6 Mg1 O4 88.55(5) 1_665 2_665 ?
O6 Mg1 O4 88.55(5) 2 . ?
O6 Mg1 O4 91.45(5) 1_665 . ?
O4 Mg1 O4 180.000(1) 2_665 . ?
O6 Mg1 O9 88.79(5) 2 1_554 ?
O6 Mg1 O9 91.21(5) 1_665 1_554 ?
O4 Mg1 O9 87.59(5) 2_665 1_554 ?
O4 Mg1 O9 92.41(5) . 1_554 ?
O6 Mg1 O9 91.21(5) 2 2_666 ?
O6 Mg1 O9 88.79(5) 1_665 2_666 ?
O4 Mg1 O9 92.41(5) 2_665 2_666 ?
O4 Mg1 O9 87.59(5) . 2_666 ?
O9 Mg1 O9 180.00(6) 1_554 2_666 ?
O6 Mg1 Mg2 111.59(4) 2 . ?
O6 Mg1 Mg2 68.41(4) 1_665 . ?
O4 Mg1 Mg2 112.43(4) 2_665 . ?
O4 Mg1 Mg2 67.57(4) . . ?
O9 Mg1 Mg2 35.09(3) 1_554 . ?
O9 Mg1 Mg2 144.91(3) 2_666 . ?
O6 Mg1 Mg2 68.41(4) 2 2_665 ?
O6 Mg1 Mg2 111.59(4) 1_665 2_665 ?
O4 Mg1 Mg2 67.57(4) 2_665 2_665 ?
O4 Mg1 Mg2 112.43(4) . 2_665 ?
O9 Mg1 Mg2 144.91(3) 1_554 2_665 ?
O9 Mg1 Mg2 35.09(3) 2_666 2_665 ?
Mg2 Mg1 Mg2 180.00(2) . 2_665 ?
O7 Mg2 O11 103.16(7) 1_665 . ?
O7 Mg2 O5 93.71(7) 1_665 . ?
O11 Mg2 O5 90.28(7) . . ?
O7 Mg2 O8 157.58(7) 1_665 1_554 ?
O11 Mg2 O8 98.59(7) . 1_554 ?
O5 Mg2 O8 91.54(6) . 1_554 ?
O7 Mg2 O10 90.12(7) 1_665 . ?
O11 Mg2 O10 90.02(7) . . ?
O5 Mg2 O10 175.98(6) . . ?
O8 Mg2 O10 84.45(6) 1_554 . ?
O7 Mg2 O9 97.35(6) 1_665 1_554 ?
O11 Mg2 O9 159.02(6) . 1_554 ?
O5 Mg2 O9 92.76(6) . 1_554 ?
O8 Mg2 O9 60.60(6) 1_554 1_554 ?
O10 Mg2 O9 85.55(6) . 1_554 ?
O7 Mg2 C27 127.63(8) 1_665 1_554 ?
O11 Mg2 C27 128.29(7) . 1_554 ?
O5 Mg2 C27 94.93(6) . 1_554 ?
O8 Mg2 C27 30.03(6) 1_554 1_554 ?
O10 Mg2 C27 81.76(6) . 1_554 ?
O9 Mg2 C27 30.75(6) 1_554 1_554 ?
O7 Mg2 Mg1 72.01(5) 1_665 . ?
O11 Mg2 Mg1 162.49(6) . . ?
O5 Mg2 Mg1 73.54(5) . . ?
O8 Mg2 Mg1 88.70(5) 1_554 . ?
O10 Mg2 Mg1 106.59(5) . . ?
O9 Mg2 Mg1 33.32(3) 1_554 . ?
C27 Mg2 Mg1 61.46(5) 1_554 . ?
C1 O1 C7 118.72(13) . . ?
C3 O2 C14 116.70(14) . . ?
C5 O3 C21 119.89(18) . . ?
C13 O4 Mg1 138.85(14) . . ?
C13 O5 Mg2 130.91(14) . . ?
C20 O6 Mg1 136.81(13) . 1_445 ?
C20 O7 Mg2 133.84(12) . 1_445 ?
C27 O8 Mg2 91.53(11) . 1_556 ?
C27 O9 Mg1 144.49(12) . 1_556 ?
C27 O9 Mg2 87.01(12) . 1_556 ?
Mg1 O9 Mg2 111.59(5) 1_556 1_556 ?
C31 O10 Mg2 131.64(16) . . ?
C34 O11 Mg2 155.40(18) . . ?
C31 N1 C29 124.7(3) . . ?
C31 N1 C28 117.6(3) . . ?
C29 N1 C28 117.8(2) . . ?
C34 N2 C33 125.5(3) . . ?
C34 N2 C32 116.2(3) . . ?
C33 N2 C32 118.2(3) . . ?
O1 C1 C6 123.95(18) . . ?
O1 C1 C2 114.36(14) . . ?
C6 C1 C2 121.68(16) . . ?
C3 C2 C1 118.46(16) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 O2 123.08(16) . . ?
C2 C3 C4 121.4(2) . . ?
O2 C3 C4 115.52(17) . . ?
C5 C4 C3 118.28(18) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
C4 C5 C6 122.31(18) . . ?
C4 C5 O3 123.50(17) . . ?
C6 C5 O3 114.14(19) . . ?
C1 C6 C5 117.86(19) . . ?
C1 C6 H6 121.1 . . ?
C5 C6 H6 121.1 . . ?
C8 C7 C12 122.4(2) . . ?
C8 C7 O1 118.52(19) . . ?
C12 C7 O1 118.93(19) . . ?
C7 C8 C9 118.4(2) . . ?
C7 C8 H8 120.8 . . ?
C9 C8 H8 120.8 . . ?
C10 C9 C8 122.0(2) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C9 C10 C11 118.28(19) . . ?
C9 C10 C13 120.97(19) . . ?
C11 C10 C13 120.74(19) . . ?
C12 C11 C10 120.9(2) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C7 C12 C11 118.0(2) . . ?
C7 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
O5 C13 O4 126.86(19) . . ?
O5 C13 C10 116.49(19) . . ?
O4 C13 C10 116.64(19) . . ?
C19 C14 C15 122.19(19) . . ?
C19 C14 O2 118.7(2) . . ?
C15 C14 O2 119.1(2) . . ?
C16 C15 C14 118.3(2) . . ?
C16 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
C17 C16 C15 121.3(2) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 118.38(17) . . ?
C16 C17 C20 121.93(18) . . ?
C18 C17 C20 119.6(2) . . ?
C17 C18 C19 121.5(2) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C14 C19 C18 118.3(2) . . ?
C14 C19 H19 120.9 . . ?
C18 C19 H19 120.9 . . ?
O6 C20 O7 125.84(16) . . ?
O6 C20 C17 117.69(19) . . ?
O7 C20 C17 116.39(18) . . ?
C26 C21 C22 121.5(2) . . ?
C26 C21 O3 118.7(3) . . ?
C22 C21 O3 119.6(2) . . ?
C21 C22 C23 119.6(3) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C24 C23 C22 119.3(3) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C25 C24 C23 119.4(2) . . ?
C25 C24 C27 121.62(19) . . ?
C23 C24 C27 118.9(2) . . ?
C24 C25 C26 120.6(2) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C21 C26 C25 119.6(3) . . ?
C21 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
O8 C27 O9 120.16(17) . . ?
O8 C27 C24 119.80(18) . . ?
O9 C27 C24 120.0(2) . . ?
O8 C27 Mg2 58.44(9) . 1_556 ?
O9 C27 Mg2 62.25(9) . 1_556 ?
C24 C27 Mg2 169.76(15) . 1_556 ?
N1 C28 H28A 109.5 . . ?
N1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 C29 H29A 109.5 . . ?
N1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O10 C31 N1 122.4(3) . . ?
O10 C31 C30 120.8(2) . . ?
N1 C31 C30 116.8(2) . . ?
N2 C32 H32A 109.5 . . ?
N2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 C33 H33A 109.5 . . ?
N2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O11 C34 N2 124.1(3) . . ?
O11 C34 C35 119.8(3) . . ?
N2 C34 C35 116.1(3) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 Mg1 Mg2 O7 169.43(7) 2 . . 1_665 ?
O6 Mg1 Mg2 O7 -10.57(7) 1_665 . . 1_665 ?
O4 Mg1 Mg2 O7 -89.46(6) 2_665 . . 1_665 ?
O4 Mg1 Mg2 O7 90.54(6) . . . 1_665 ?
O9 Mg1 Mg2 O7 -137.64(8) 1_554 . . 1_665 ?
O9 Mg1 Mg2 O7 42.36(8) 2_666 . . 1_665 ?
O6 Mg1 Mg2 O11 92.95(16) 2 . . . ?
O6 Mg1 Mg2 O11 -87.05(16) 1_665 . . . ?
O4 Mg1 Mg2 O11 -165.94(15) 2_665 . . . ?
O4 Mg1 Mg2 O11 14.06(15) . . . . ?
O9 Mg1 Mg2 O11 145.87(17) 1_554 . . . ?
O9 Mg1 Mg2 O11 -34.13(17) 2_666 . . . ?
O6 Mg1 Mg2 O5 69.82(6) 2 . . . ?
O6 Mg1 Mg2 O5 -110.18(6) 1_665 . . . ?
O4 Mg1 Mg2 O5 170.93(5) 2_665 . . . ?
O4 Mg1 Mg2 O5 -9.07(5) . . . . ?
O9 Mg1 Mg2 O5 122.75(7) 1_554 . . . ?
O9 Mg1 Mg2 O5 -57.25(7) 2_666 . . . ?
O6 Mg1 Mg2 O8 -22.17(6) 2 . . 1_554 ?
O6 Mg1 Mg2 O8 157.83(6) 1_665 . . 1_554 ?
O4 Mg1 Mg2 O8 78.94(6) 2_665 . . 1_554 ?
O4 Mg1 Mg2 O8 -101.06(6) . . . 1_554 ?
O9 Mg1 Mg2 O8 30.75(7) 1_554 . . 1_554 ?
O9 Mg1 Mg2 O8 -149.25(7) 2_666 . . 1_554 ?
O6 Mg1 Mg2 O10 -105.99(6) 2 . . . ?
O6 Mg1 Mg2 O10 74.01(6) 1_665 . . . ?
O4 Mg1 Mg2 O10 -4.88(5) 2_665 . . . ?
O4 Mg1 Mg2 O10 175.12(5) . . . . ?
O9 Mg1 Mg2 O10 -53.07(7) 1_554 . . . ?
O9 Mg1 Mg2 O10 126.93(7) 2_666 . . . ?
O6 Mg1 Mg2 O9 -52.92(7) 2 . . 1_554 ?
O6 Mg1 Mg2 O9 127.08(7) 1_665 . . 1_554 ?
O4 Mg1 Mg2 O9 48.19(7) 2_665 . . 1_554 ?
O4 Mg1 Mg2 O9 -131.81(7) . . . 1_554 ?
O9 Mg1 Mg2 O9 180.0 2_666 . . 1_554 ?
O6 Mg1 Mg2 C27 -35.41(7) 2 . . 1_554 ?
O6 Mg1 Mg2 C27 144.59(7) 1_665 . . 1_554 ?
O4 Mg1 Mg2 C27 65.70(6) 2_665 . . 1_554 ?
O4 Mg1 Mg2 C27 -114.30(6) . . . 1_554 ?
O9 Mg1 Mg2 C27 17.52(8) 1_554 . . 1_554 ?
O9 Mg1 Mg2 C27 -162.48(8) 2_666 . . 1_554 ?
O6 Mg1 O4 C13 -102.97(16) 2 . . . ?
O6 Mg1 O4 C13 77.03(16) 1_665 . . . ?
O9 Mg1 O4 C13 -14.24(16) 1_554 . . . ?
O9 Mg1 O4 C13 165.76(16) 2_666 . . . ?
Mg2 Mg1 O4 C13 11.15(15) . . . . ?
Mg2 Mg1 O4 C13 -168.85(15) 2_665 . . . ?
O7 Mg2 O5 C13 -55.69(16) 1_665 . . . ?
O11 Mg2 O5 C13 -158.90(15) . . . . ?
O8 Mg2 O5 C13 102.50(16) 1_554 . . . ?
O9 Mg2 O5 C13 41.87(15) 1_554 . . . ?
C27 Mg2 O5 C13 72.61(16) 1_554 . . . ?
Mg1 Mg2 O5 C13 14.32(14) . . . . ?
O7 Mg2 O10 C31 79.8(2) 1_665 . . . ?
O11 Mg2 O10 C31 -177.01(19) . . . . ?
O8 Mg2 O10 C31 -78.38(19) 1_554 . . . ?
O9 Mg2 O10 C31 -17.53(19) 1_554 . . . ?
C27 Mg2 O10 C31 -48.24(19) 1_554 . . . ?
Mg1 Mg2 O10 C31 8.6(2) . . . . ?
O7 Mg2 O11 C34 135.6(4) 1_665 . . . ?
O5 Mg2 O11 C34 -130.5(4) . . . . ?
O8 Mg2 O11 C34 -38.9(4) 1_554 . . . ?
O10 Mg2 O11 C34 45.5(4) . . . . ?
O9 Mg2 O11 C34 -32.1(5) 1_554 . . . ?
C27 Mg2 O11 C34 -34.0(4) 1_554 . . . ?
Mg1 Mg2 O11 C34 -152.7(4) . . . . ?
C7 O1 C1 C6 -5.4(3) . . . . ?
C7 O1 C1 C2 175.57(19) . . . . ?
O1 C1 C2 C3 177.6(2) . . . . ?
C6 C1 C2 C3 -1.4(4) . . . . ?
C1 C2 C3 O2 -178.4(2) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C14 O2 C3 C2 -14.0(4) . . . . ?
C14 O2 C3 C4 167.9(2) . . . . ?
C2 C3 C4 C5 1.7(4) . . . . ?
O2 C3 C4 C5 179.9(3) . . . . ?
C3 C4 C5 C6 -1.3(4) . . . . ?
C3 C4 C5 O3 -178.5(3) . . . . ?
C21 O3 C5 C4 -8.2(4) . . . . ?
C21 O3 C5 C6 174.4(3) . . . . ?
O1 C1 C6 C5 -177.1(2) . . . . ?
C2 C1 C6 C5 1.8(4) . . . . ?
C4 C5 C6 C1 -0.4(4) . . . . ?
O3 C5 C6 C1 177.0(2) . . . . ?
C1 O1 C7 C8 -97.1(2) . . . . ?
C1 O1 C7 C12 87.0(2) . . . . ?
C12 C7 C8 C9 -0.2(3) . . . . ?
O1 C7 C8 C9 -175.87(15) . . . . ?
C7 C8 C9 C10 1.7(3) . . . . ?
C8 C9 C10 C11 -1.6(3) . . . . ?
C8 C9 C10 C13 177.41(16) . . . . ?
C9 C10 C11 C12 -0.1(3) . . . . ?
C13 C10 C11 C12 -179.03(16) . . . . ?
C8 C7 C12 C11 -1.3(3) . . . . ?
O1 C7 C12 C11 174.32(15) . . . . ?
C10 C11 C12 C7 1.5(3) . . . . ?
Mg2 O5 C13 O4 -13.7(3) . . . . ?
Mg2 O5 C13 C10 167.14(11) . . . . ?
Mg1 O4 C13 O5 -5.4(3) . . . . ?
Mg1 O4 C13 C10 173.77(11) . . . . ?
C9 C10 C13 O5 18.0(2) . . . . ?
C11 C10 C13 O5 -163.04(16) . . . . ?
C9 C10 C13 O4 -161.26(16) . . . . ?
C11 C10 C13 O4 17.7(2) . . . . ?
C3 O2 C14 C19 -84.9(3) . . . . ?
C3 O2 C14 C15 94.9(3) . . . . ?
C19 C14 C15 C16 1.9(4) . . . . ?
O2 C14 C15 C16 -177.9(2) . . . . ?
C14 C15 C16 C17 -0.5(4) . . . . ?
C15 C16 C17 C18 -2.0(3) . . . . ?
C15 C16 C17 C20 175.0(2) . . . . ?
C16 C17 C18 C19 3.3(3) . . . . ?
C20 C17 C18 C19 -173.8(2) . . . . ?
C15 C14 C19 C18 -0.6(4) . . . . ?
O2 C14 C19 C18 179.1(2) . . . . ?
C17 C18 C19 C14 -2.0(4) . . . . ?
Mg1 O6 C20 O7 -5.9(3) 1_445 . . . ?
Mg1 O6 C20 C17 177.54(13) 1_445 . . . ?
Mg2 O7 C20 O6 -16.7(3) 1_445 . . . ?
Mg2 O7 C20 C17 159.90(14) 1_445 . . . ?
C16 C17 C20 O6 -14.7(3) . . . . ?
C18 C17 C20 O6 162.3(2) . . . . ?
C16 C17 C20 O7 168.4(2) . . . . ?
C18 C17 C20 O7 -14.7(3) . . . . ?
C5 O3 C21 C26 119.5(3) . . . . ?
C5 O3 C21 C22 -65.3(4) . . . . ?
C26 C21 C22 C23 -1.3(4) . . . . ?
O3 C21 C22 C23 -176.4(2) . . . . ?
C21 C22 C23 C24 0.6(4) . . . . ?
C22 C23 C24 C25 0.6(4) . . . . ?
C22 C23 C24 C27 177.5(2) . . . . ?
C23 C24 C25 C26 -1.1(4) . . . . ?
C27 C24 C25 C26 -177.9(2) . . . . ?
C22 C21 C26 C25 0.7(4) . . . . ?
O3 C21 C26 C25 175.9(2) . . . . ?
C24 C25 C26 C21 0.5(4) . . . . ?
Mg2 O8 C27 O9 8.6(2) 1_556 . . . ?
Mg2 O8 C27 C24 -168.27(17) 1_556 . . . ?
Mg1 O9 C27 O8 115.9(2) 1_556 . . . ?
Mg2 O9 C27 O8 -8.23(19) 1_556 . . . ?
Mg1 O9 C27 C24 -67.3(3) 1_556 . . . ?
Mg2 O9 C27 C24 168.58(18) 1_556 . . . ?
Mg1 O9 C27 Mg2 124.1(2) 1_556 . . 1_556 ?
C25 C24 C27 O8 174.8(2) . . . . ?
C23 C24 C27 O8 -2.0(3) . . . . ?
C25 C24 C27 O9 -2.0(3) . . . . ?
C23 C24 C27 O9 -178.9(2) . . . . ?
C25 C24 C27 Mg2 97.7(9) . . . 1_556 ?
C23 C24 C27 Mg2 -79.2(9) . . . 1_556 ?
Mg2 O10 C31 N1 117.2(2) . . . . ?
Mg2 O10 C31 C30 -62.9(3) . . . . ?
C29 N1 C31 O10 179.9(2) . . . . ?
C28 N1 C31 O10 1.0(3) . . . . ?
C29 N1 C31 C30 0.0(3) . . . . ?
C28 N1 C31 C30 -179.0(2) . . . . ?
Mg2 O11 C34 N2 130.9(4) . . . . ?
Mg2 O11 C34 C35 -48.8(5) . . . . ?
C33 N2 C34 O11 -177.8(2) . . . . ?
C32 N2 C34 O11 0.0(3) . . . . ?
C33 N2 C34 C35 2.0(3) . . . . ?
C32 N2 C34 C35 179.8(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.066

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.889 0.500 685 78 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1433800'
_audit_update_record             
;
2015-10-30 deposited with the CCDC.
2016-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H70 Ca2.50 N2 O21'
_chemical_formula_weight         1399.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   14.6854(4)
_cell_length_b                   17.3507(7)
_cell_length_c                   17.5650(8)
_cell_angle_alpha                71.291(4)
_cell_angle_beta                 75.262(3)
_cell_angle_gamma                66.322(3)
_cell_volume                     3841.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    10186
_cell_measurement_theta_min      3.2510
_cell_measurement_theta_max      28.1050

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1468
_exptl_absorpt_coefficient_mu    0.251
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9681
_exptl_absorpt_correction_T_max  0.9802
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33177
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         26.37
_reflns_number_total             15697
_reflns_number_gt                10794
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0974P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15697
_refine_ls_number_parameters     890
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0555
_refine_ls_wR_factor_ref         0.1678
_refine_ls_wR_factor_gt          0.1526
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.5000 0.5000 0.5000 0.02783(16) Uani 1 2 d S . .
Ca2 Ca 0.42656(4) 0.43487(3) 0.32039(3) 0.03164(13) Uani 1 1 d . . .
Ca3 Ca 0.27857(4) 0.28946(3) 0.39156(3) 0.03235(13) Uani 1 1 d D . .
O1 O 0.46545(15) 0.59959(13) 0.37986(12) 0.0504(5) Uani 1 1 d . . .
O2 O 0.39532(16) 0.58463(12) 0.28941(12) 0.0500(5) Uani 1 1 d . . .
O3 O 0.36062(17) 0.24383(18) 0.27303(14) 0.0689(7) Uani 1 1 d . . .
O4 O 0.46166(16) 0.29867(13) 0.29167(11) 0.0514(5) Uani 1 1 d . . .
O5 O 1.14895(15) -0.59920(13) 0.30745(12) 0.0509(5) Uani 1 1 d . . .
O6 O 1.26823(14) -0.55516(13) 0.31132(12) 0.0467(5) Uani 1 1 d . . .
O7 O 1.39163(15) 0.15559(13) -0.54424(12) 0.0537(5) Uani 1 1 d . . .
O8 O 0.37085(15) 1.33406(12) -0.54671(10) 0.0443(5) Uani 1 1 d . . .
O9 O 0.39356(13) 1.44409(11) -0.52956(10) 0.0364(4) Uani 1 1 d . . .
O10 O -0.41174(13) 1.38335(14) 0.34128(13) 0.0516(5) Uani 1 1 d . . .
O11 O -0.35322(13) 1.40940(12) 0.43197(11) 0.0425(4) Uani 1 1 d . . .
O12 O 0.36928(13) 0.98016(11) 0.15702(11) 0.0408(4) Uani 1 1 d . . .
O13 O 0.01620(13) 1.35310(15) 0.14496(12) 0.0525(5) Uani 1 1 d . . .
O14 O 0.25477(15) 1.27612(13) -0.16144(10) 0.0477(5) Uani 1 1 d . . .
O15 O 0.15537(19) 0.33024(19) 0.50142(15) 0.0764(8) Uani 1 1 d . . .
O16 O 0.72413(13) 0.10186(15) 0.01549(12) 0.0527(6) Uani 1 1 d . . .
O17 O 1.07996(14) -0.25949(12) 0.01620(13) 0.0511(5) Uani 1 1 d . . .
O18 O 1.13943(14) 0.00091(15) -0.22802(11) 0.0537(5) Uani 1 1 d . . .
N1 N 0.5580(2) 0.54563(19) 0.05989(15) 0.0587(7) Uani 1 1 d . . .
N2 N 0.0698(3) 0.3423(3) 0.6288(2) 0.0902(10) Uani 1 1 d . . .
C1 C 0.27744(18) 1.12186(16) 0.07793(14) 0.0307(5) Uani 1 1 d . . .
C2 C 0.21399(17) 1.17068(17) 0.13364(14) 0.0310(5) Uani 1 1 d . . .
C3 C 0.18229(17) 1.26092(17) 0.10970(14) 0.0321(5) Uani 1 1 d . . .
C4 C 0.20842(18) 1.30321(16) 0.02940(16) 0.0340(6) Uani 1 1 d . . .
C5 C 0.27370(18) 1.25395(17) -0.02525(14) 0.0329(5) Uani 1 1 d . . .
C6 C 0.31175(17) 1.16285(17) -0.00003(14) 0.0318(5) Uani 1 1 d . . .
C7 C 0.1824(2) 1.1234(2) 0.21815(16) 0.0518(7) Uani 1 1 d . . .
H7A H 0.1299 1.1641 0.2458 0.078 Uiso 1 1 calc R . .
H7B H 0.2389 1.0952 0.2474 0.078 Uiso 1 1 calc R . .
H7C H 0.1583 1.0807 0.2151 0.078 Uiso 1 1 calc R . .
C8 C 0.1655(2) 1.40112(19) 0.0028(2) 0.0581(8) Uani 1 1 d . . .
H8A H 0.1000 1.4188 -0.0117 0.087 Uiso 1 1 calc R . .
H8B H 0.2088 1.4215 -0.0433 0.087 Uiso 1 1 calc R . .
H8C H 0.1604 1.4252 0.0466 0.087 Uiso 1 1 calc R . .
C9 C 0.3894(2) 1.1113(2) -0.05668(18) 0.0531(8) Uani 1 1 d . . .
H9A H 0.3565 1.0969 -0.0881 0.080 Uiso 1 1 calc R . .
H9B H 0.4326 1.0589 -0.0256 0.080 Uiso 1 1 calc R . .
H9C H 0.4286 1.1452 -0.0924 0.080 Uiso 1 1 calc R . .
C10 C 0.2990(2) 1.02550(17) 0.09992(17) 0.0409(6) Uani 1 1 d . . .
H10A H 0.2369 1.0142 0.1232 0.049 Uiso 1 1 calc R . .
H10B H 0.3261 1.0041 0.0512 0.049 Uiso 1 1 calc R . .
C11 C 0.11541(19) 1.3140(2) 0.16896(18) 0.0443(7) Uani 1 1 d . . .
H11A H 0.1134 1.2773 0.2238 0.053 Uiso 1 1 calc R . .
H11B H 0.1403 1.3586 0.1673 0.053 Uiso 1 1 calc R . .
C12 C 0.3017(2) 1.2969(2) -0.11242(16) 0.0456(7) Uani 1 1 d . . .
H12A H 0.2786 1.3593 -0.1200 0.055 Uiso 1 1 calc R . .
H12B H 0.3741 1.2759 -0.1276 0.055 Uiso 1 1 calc R . .
C13 C 0.38082(18) 0.89443(16) 0.19227(15) 0.0335(5) Uani 1 1 d . . .
C14 C 0.4333(2) 0.85486(18) 0.25762(17) 0.0439(7) Uani 1 1 d . . .
H14 H 0.4582 0.8863 0.2758 0.053 Uiso 1 1 calc R . .
C15 C 0.4486(2) 0.76893(18) 0.29575(16) 0.0418(6) Uani 1 1 d . . .
H15 H 0.4851 0.7427 0.3392 0.050 Uiso 1 1 calc R . .
C16 C 0.41147(18) 0.72054(16) 0.27142(15) 0.0339(5) Uani 1 1 d . . .
C17 C 0.3602(2) 0.76090(18) 0.20548(16) 0.0428(6) Uani 1 1 d . . .
H17 H 0.3352 0.7294 0.1874 0.051 Uiso 1 1 calc R . .
C18 C 0.3448(2) 0.84725(18) 0.16532(16) 0.0423(6) Uani 1 1 d . . .
H18 H 0.3105 0.8730 0.1206 0.051 Uiso 1 1 calc R . .
C19 C 0.42514(19) 0.62736(17) 0.31708(15) 0.0367(6) Uani 1 1 d . . .
C20 C -0.06763(19) 1.36681(18) 0.20173(16) 0.0394(6) Uani 1 1 d . . .
C21 C -0.0697(2) 1.3618(2) 0.28229(17) 0.0461(7) Uani 1 1 d . . .
H21 H -0.0114 1.3516 0.3015 0.055 Uiso 1 1 calc R . .
C22 C -0.1605(2) 1.3723(2) 0.33419(17) 0.0452(7) Uani 1 1 d . . .
H22 H -0.1619 1.3691 0.3883 0.054 Uiso 1 1 calc R . .
C23 C -0.24776(18) 1.38710(17) 0.30828(16) 0.0363(6) Uani 1 1 d . . .
C24 C -0.2446(2) 1.39486(19) 0.22600(17) 0.0431(6) Uani 1 1 d . . .
H24 H -0.3030 1.4055 0.2068 0.052 Uiso 1 1 calc R . .
C25 C -0.1569(2) 1.38701(19) 0.17344(17) 0.0449(7) Uani 1 1 d . . .
H25 H -0.1568 1.3952 0.1184 0.054 Uiso 1 1 calc R . .
C26 C -0.34492(19) 1.39432(17) 0.36501(16) 0.0380(6) Uani 1 1 d . . .
C27 C 0.2799(2) 1.30452(18) -0.24475(15) 0.0392(6) Uani 1 1 d . . .
C28 C 0.2813(2) 1.38687(19) -0.28124(16) 0.0455(7) Uani 1 1 d . . .
H28 H 0.2644 1.4264 -0.2502 0.055 Uiso 1 1 calc R . .
C29 C 0.3080(2) 1.41082(18) -0.36476(15) 0.0409(6) Uani 1 1 d . . .
H29 H 0.3098 1.4664 -0.3892 0.049 Uiso 1 1 calc R . .
C30 C 0.33193(19) 1.35360(17) -0.41225(14) 0.0335(5) Uani 1 1 d . . .
C31 C 0.3272(2) 1.27155(19) -0.37462(16) 0.0458(7) Uani 1 1 d . . .
H31 H 0.3417 1.2326 -0.4059 0.055 Uiso 1 1 calc R . .
C32 C 0.3014(2) 1.24656(19) -0.29131(16) 0.0471(7) Uani 1 1 d . . .
H32 H 0.2985 1.1913 -0.2668 0.057 Uiso 1 1 calc R . .
C33 C 0.36650(18) 1.37895(16) -0.50127(14) 0.0316(5) Uani 1 1 d . . .
C34 C 0.88674(17) 0.01659(17) -0.03496(15) 0.0339(6) Uani 1 1 d . . .
C35 C 0.90156(18) -0.07114(18) -0.00102(15) 0.0364(6) Uani 1 1 d . . .
C36 C 0.96060(19) -0.13195(17) -0.04728(16) 0.0375(6) Uani 1 1 d . . .
C37 C 1.00580(19) -0.10476(17) -0.12609(16) 0.0371(6) Uani 1 1 d . . .
C38 C 0.98787(18) -0.01649(18) -0.16007(15) 0.0351(6) Uani 1 1 d . . .
C39 C 0.92830(18) 0.04496(17) -0.11538(15) 0.0349(6) Uani 1 1 d . . .
C40 C 0.8521(3) -0.0995(2) 0.08439(18) 0.0574(8) Uani 1 1 d . . .
H40A H 0.7833 -0.0618 0.0909 0.086 Uiso 1 1 calc R . .
H40B H 0.8868 -0.0967 0.1224 0.086 Uiso 1 1 calc R . .
H40C H 0.8549 -0.1580 0.0941 0.086 Uiso 1 1 calc R . .
C41 C 1.0760(2) -0.1702(2) -0.1739(2) 0.0567(8) Uani 1 1 d . . .
H41A H 1.1070 -0.2242 -0.1371 0.085 Uiso 1 1 calc R . .
H41B H 1.1270 -0.1487 -0.2091 0.085 Uiso 1 1 calc R . .
H41C H 1.0387 -0.1791 -0.2058 0.085 Uiso 1 1 calc R . .
C42 C 0.9085(2) 0.14002(19) -0.15281(19) 0.0527(7) Uani 1 1 d . . .
H42A H 0.8476 0.1733 -0.1247 0.079 Uiso 1 1 calc R . .
H42B H 0.9019 0.1531 -0.2090 0.079 Uiso 1 1 calc R . .
H42C H 0.9635 0.1544 -0.1487 0.079 Uiso 1 1 calc R . .
C43 C 0.82891(18) 0.08055(19) 0.01618(17) 0.0403(6) Uani 1 1 d . . .
H43A H 0.8443 0.0553 0.0713 0.048 Uiso 1 1 calc R . .
H43B H 0.8467 0.1324 -0.0058 0.048 Uiso 1 1 calc R . .
C44 C 0.9833(2) -0.22692(18) -0.00976(19) 0.0459(7) Uani 1 1 d . . .
H44A H 0.9325 -0.2363 0.0362 0.055 Uiso 1 1 calc R . .
H44B H 0.9848 -0.2561 -0.0491 0.055 Uiso 1 1 calc R . .
C45 C 1.04302(19) 0.0114(2) -0.24234(16) 0.0433(6) Uani 1 1 d . . .
H45A H 1.0499 -0.0246 -0.2773 0.052 Uiso 1 1 calc R . .
H45B H 1.0077 0.0715 -0.2678 0.052 Uiso 1 1 calc R . .
C46 C 0.65697(19) 0.14580(19) 0.07132(15) 0.0400(6) Uani 1 1 d . . .
C47 C 0.5637(2) 0.1368(2) 0.09132(17) 0.0462(7) Uani 1 1 d . . .
H47 H 0.5482 0.1056 0.0652 0.055 Uiso 1 1 calc R . .
C48 C 0.4942(2) 0.1741(2) 0.14984(17) 0.0459(7) Uani 1 1 d . . .
H48 H 0.4322 0.1668 0.1642 0.055 Uiso 1 1 calc R . .
C49 C 0.51482(19) 0.22271(17) 0.18802(15) 0.0384(6) Uani 1 1 d . . .
C50 C 0.6071(2) 0.23418(18) 0.16478(16) 0.0413(6) Uani 1 1 d . . .
H50 H 0.6214 0.2677 0.1890 0.050 Uiso 1 1 calc R . .
C51 C 0.6782(2) 0.1965(2) 0.10617(16) 0.0436(7) Uani 1 1 d . . .
H51 H 0.7395 0.2051 0.0904 0.052 Uiso 1 1 calc R . .
C52 C 0.4401(2) 0.25832(19) 0.25483(16) 0.0426(6) Uani 1 1 d . . .
C53 C 1.1049(2) -0.33222(17) 0.07743(17) 0.0410(6) Uani 1 1 d . . .
C54 C 1.0514(2) -0.38812(19) 0.10969(19) 0.0490(7) Uani 1 1 d . . .
H54 H 0.9952 -0.3788 0.0880 0.059 Uiso 1 1 calc R . .
C55 C 1.0823(2) -0.45787(18) 0.17440(18) 0.0459(7) Uani 1 1 d . . .
H55 H 1.0462 -0.4954 0.1959 0.055 Uiso 1 1 calc R . .
C56 C 1.16528(19) -0.47372(17) 0.20823(16) 0.0368(6) Uani 1 1 d . . .
C57 C 1.2192(2) -0.41801(18) 0.17387(18) 0.0450(7) Uani 1 1 d . . .
H57 H 1.2760 -0.4278 0.1949 0.054 Uiso 1 1 calc R . .
C58 C 1.1897(2) -0.34856(18) 0.10915(18) 0.0446(7) Uani 1 1 d . . .
H58 H 1.2271 -0.3122 0.0864 0.053 Uiso 1 1 calc R . .
C59 C 1.19503(19) -0.54748(18) 0.27977(17) 0.0388(6) Uani 1 1 d . . .
C60 C 1.2054(2) 0.02467(19) -0.29253(16) 0.0409(6) Uani 1 1 d . . .
C61 C 1.2991(2) 0.0088(2) -0.27564(17) 0.0512(8) Uani 1 1 d . . .
H61 H 1.3136 -0.0174 -0.2228 0.061 Uiso 1 1 calc R . .
C62 C 1.3711(2) 0.0312(2) -0.33605(17) 0.0481(7) Uani 1 1 d . . .
H62 H 1.4339 0.0202 -0.3240 0.058 Uiso 1 1 calc R . .
C63 C 1.3500(2) 0.07033(17) -0.41519(16) 0.0408(6) Uani 1 1 d . . .
C64 C 1.2567(2) 0.0848(2) -0.43118(18) 0.0510(7) Uani 1 1 d . . .
H64 H 1.2420 0.1108 -0.4840 0.061 Uiso 1 1 calc R . .
C65 C 1.1842(2) 0.0617(2) -0.37077(17) 0.0483(7) Uani 1 1 d . . .
H65 H 1.1220 0.0711 -0.3830 0.058 Uiso 1 1 calc R . .
C66 C 1.4237(2) 0.10165(18) -0.48148(17) 0.0426(6) Uani 1 1 d . . .
C67 C 0.5500(4) 0.6323(3) 0.0086(3) 0.1050(17) Uani 1 1 d . . .
H67A H 0.4991 0.6751 0.0348 0.158 Uiso 1 1 calc R . .
H67B H 0.5324 0.6387 -0.0427 0.158 Uiso 1 1 calc R . .
H67C H 0.6133 0.6401 -0.0002 0.158 Uiso 1 1 calc R . .
C68 C 0.6280(3) 0.4724(3) 0.0298(2) 0.0848(12) Uani 1 1 d . . .
H68A H 0.6139 0.4210 0.0618 0.127 Uiso 1 1 calc R . .
H68B H 0.6951 0.4655 0.0334 0.127 Uiso 1 1 calc R . .
H68C H 0.6219 0.4817 -0.0258 0.127 Uiso 1 1 calc R . .
C69 C 0.5001(3) 0.5358(2) 0.1301(2) 0.0630(9) Uani 1 1 d . . .
H69 H 0.4583 0.5860 0.1469 0.076 Uiso 1 1 calc R . .
C70 C 0.0417(5) 0.2966(4) 0.7074(3) 0.142(2) Uani 1 1 d . . .
H70A H 0.0635 0.2360 0.7091 0.213 Uiso 1 1 calc R . .
H70B H -0.0300 0.3188 0.7213 0.213 Uiso 1 1 calc R . .
H70C H 0.0725 0.3037 0.7456 0.213 Uiso 1 1 calc R . .
C71 C 0.0483(4) 0.4337(4) 0.6095(3) 0.1224(18) Uani 1 1 d . . .
H71A H 0.0739 0.4469 0.6470 0.184 Uiso 1 1 calc R . .
H71B H -0.0231 0.4634 0.6131 0.184 Uiso 1 1 calc R . .
H71C H 0.0796 0.4522 0.5552 0.184 Uiso 1 1 calc R . .
C72 C 0.1296(3) 0.2999(4) 0.5707(3) 0.0995(15) Uani 1 1 d . . .
H72 H 0.1534 0.2396 0.5874 0.119 Uiso 1 1 calc R . .
O19 O 1.51299(16) 0.07407(15) -0.46912(13) 0.0614(6) Uani 1 1 d . . .
O20 O 0.18197(12) 0.20607(12) 0.38630(13) 0.0551(5) Uani 1 1 d D . .
H20A H 0.2092 0.1526 0.3864 0.083 Uiso 1 1 d RD . .
H20B H 0.1215 0.2155 0.4094 0.083 Uiso 1 1 d RD . .
O21 O 0.49627(18) 0.46655(15) 0.17569(13) 0.0635(6) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O1 2.2799(18) . ?
Ca1 O1 2.2799(18) 2_666 ?
Ca1 O9 2.3681(16) 2_675 ?
Ca1 O9 2.3681(16) 1_546 ?
Ca1 O11 2.3912(18) 1_645 ?
Ca1 O11 2.3912(18) 2_576 ?
Ca1 Ca2 4.1702(5) 2_666 ?
Ca1 Ca2 4.1702(5) . ?
Ca2 O10 2.2584(19) 1_645 ?
Ca2 O6 2.3041(18) 1_465 ?
Ca2 O2 2.3497(19) . ?
Ca2 O4 2.400(2) . ?
Ca2 O21 2.458(2) . ?
Ca2 O8 2.5955(18) 1_546 ?
Ca2 O9 2.6011(17) 1_546 ?
Ca2 C33 2.977(2) 1_546 ?
Ca2 Ca3 3.6945(7) . ?
Ca3 O3 2.330(2) . ?
Ca3 O15 2.360(2) . ?
Ca3 O7 2.366(2) 1_456 ?
Ca3 O8 2.3956(18) 1_546 ?
Ca3 O20 2.432(2) . ?
Ca3 O5 2.4869(19) 1_465 ?
Ca3 O6 2.573(2) 1_465 ?
Ca3 O4 2.846(2) . ?
Ca3 C59 2.870(3) 1_465 ?
Ca3 C52 2.931(3) . ?
O1 C19 1.249(3) . ?
O2 C19 1.256(3) . ?
O3 C52 1.234(3) . ?
O4 C52 1.258(3) . ?
O5 C59 1.241(3) . ?
O5 Ca3 2.4869(19) 1_645 ?
O6 C59 1.273(3) . ?
O6 Ca2 2.3041(18) 1_645 ?
O6 Ca3 2.573(2) 1_645 ?
O7 C66 1.250(3) . ?
O7 Ca3 2.366(2) 1_654 ?
O8 C33 1.257(3) . ?
O8 Ca3 2.3956(18) 1_564 ?
O8 Ca2 2.5954(18) 1_564 ?
O9 C33 1.258(3) . ?
O9 Ca1 2.3681(16) 1_564 ?
O9 Ca2 2.6011(17) 1_564 ?
O10 C26 1.258(3) . ?
O10 Ca2 2.2584(19) 1_465 ?
O11 C26 1.251(3) . ?
O11 Ca1 2.3912(18) 1_465 ?
O12 C13 1.373(3) . ?
O12 C10 1.435(3) . ?
O13 C20 1.363(3) . ?
O13 C11 1.448(3) . ?
O14 C27 1.389(3) . ?
O14 C12 1.431(3) . ?
O15 C72 1.190(5) . ?
O16 C46 1.378(3) . ?
O16 C43 1.433(3) . ?
O17 C53 1.357(3) . ?
O17 C44 1.436(3) . ?
O18 C60 1.362(3) . ?
O18 C45 1.430(3) . ?
N1 C69 1.312(4) . ?
N1 C68 1.433(5) . ?
N1 C67 1.459(5) . ?
N2 C72 1.363(5) . ?
N2 C70 1.405(6) . ?
N2 C71 1.427(6) . ?
C1 C6 1.395(3) . ?
C1 C2 1.406(3) . ?
C1 C10 1.506(3) . ?
C2 C3 1.392(3) . ?
C2 C7 1.505(3) . ?
C3 C4 1.401(3) . ?
C3 C11 1.505(3) . ?
C4 C5 1.404(4) . ?
C4 C8 1.511(4) . ?
C5 C6 1.405(4) . ?
C5 C12 1.504(3) . ?
C6 C9 1.505(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C18 1.378(4) . ?
C13 C14 1.379(4) . ?
C14 C15 1.374(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.379(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.378(3) . ?
C16 C19 1.512(3) . ?
C17 C18 1.387(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C20 C21 1.383(4) . ?
C20 C25 1.392(4) . ?
C21 C22 1.391(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.369(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.398(4) . ?
C23 C26 1.503(3) . ?
C24 C25 1.365(4) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C27 C28 1.372(4) . ?
C27 C32 1.386(4) . ?
C28 C29 1.388(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.381(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.386(4) . ?
C30 C33 1.494(3) . ?
C31 C32 1.384(4) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 Ca2 2.977(2) 1_564 ?
C34 C35 1.392(4) . ?
C34 C39 1.402(3) . ?
C34 C43 1.501(4) . ?
C35 C36 1.408(4) . ?
C35 C40 1.510(4) . ?
C36 C37 1.394(4) . ?
C36 C44 1.495(4) . ?
C37 C38 1.393(4) . ?
C37 C41 1.512(4) . ?
C38 C39 1.399(4) . ?
C38 C45 1.500(4) . ?
C39 C42 1.501(4) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C51 1.381(4) . ?
C46 C47 1.385(4) . ?
C47 C48 1.371(4) . ?
C47 H47 0.9300 . ?
C48 C49 1.387(4) . ?
C48 H48 0.9300 . ?
C49 C50 1.388(4) . ?
C49 C52 1.493(4) . ?
C50 C51 1.384(4) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C53 C58 1.382(4) . ?
C53 C54 1.382(4) . ?
C54 C55 1.379(4) . ?
C54 H54 0.9300 . ?
C55 C56 1.381(4) . ?
C55 H55 0.9300 . ?
C56 C57 1.387(4) . ?
C56 C59 1.485(4) . ?
C57 C58 1.373(4) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C59 Ca3 2.870(3) 1_645 ?
C60 C65 1.375(4) . ?
C60 C61 1.381(4) . ?
C61 C62 1.375(4) . ?
C61 H61 0.9300 . ?
C62 C63 1.390(4) . ?
C62 H62 0.9300 . ?
C63 C64 1.376(4) . ?
C63 C66 1.499(4) . ?
C64 C65 1.385(4) . ?
C64 H64 0.9300 . ?
C65 H65 0.9300 . ?
C66 O19 1.253(3) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 O21 1.226(4) . ?
C69 H69 0.9300 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72 0.9300 . ?
O20 H20A 0.8501 . ?
O20 H20B 0.8500 . ?

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
O1 Ca1 O1 180.00(7) . 2_666 ?
O1 Ca1 O9 96.39(6) . 2_675 ?
O1 Ca1 O9 83.61(6) 2_666 2_675 ?
O1 Ca1 O9 83.61(6) . 1_546 ?
O1 Ca1 O9 96.39(6) 2_666 1_546 ?
O9 Ca1 O9 180.000(1) 2_675 1_546 ?
O1 Ca1 O11 90.77(7) . 1_645 ?
O1 Ca1 O11 89.23(7) 2_666 1_645 ?
O9 Ca1 O11 87.44(6) 2_675 1_645 ?
O9 Ca1 O11 92.56(6) 1_546 1_645 ?
O1 Ca1 O11 89.23(7) . 2_576 ?
O1 Ca1 O11 90.77(7) 2_666 2_576 ?
O9 Ca1 O11 92.56(6) 2_675 2_576 ?
O9 Ca1 O11 87.44(6) 1_546 2_576 ?
O11 Ca1 O11 180.000(1) 1_645 2_576 ?
O1 Ca1 Ca2 119.88(5) . 2_666 ?
O1 Ca1 Ca2 60.12(5) 2_666 2_666 ?
O9 Ca1 Ca2 34.73(4) 2_675 2_666 ?
O9 Ca1 Ca2 145.27(4) 1_546 2_666 ?
O11 Ca1 Ca2 110.83(4) 1_645 2_666 ?
O11 Ca1 Ca2 69.17(4) 2_576 2_666 ?
O1 Ca1 Ca2 60.12(5) . . ?
O1 Ca1 Ca2 119.88(5) 2_666 . ?
O9 Ca1 Ca2 145.27(4) 2_675 . ?
O9 Ca1 Ca2 34.73(4) 1_546 . ?
O11 Ca1 Ca2 69.17(4) 1_645 . ?
O11 Ca1 Ca2 110.83(4) 2_576 . ?
Ca2 Ca1 Ca2 180.0 2_666 . ?
O10 Ca2 O6 163.21(8) 1_645 1_465 ?
O10 Ca2 O2 99.53(8) 1_645 . ?
O6 Ca2 O2 97.19(7) 1_465 . ?
O10 Ca2 O4 86.59(8) 1_645 . ?
O6 Ca2 O4 78.68(7) 1_465 . ?
O2 Ca2 O4 155.96(7) . . ?
O10 Ca2 O21 84.65(8) 1_645 . ?
O6 Ca2 O21 100.47(8) 1_465 . ?
O2 Ca2 O21 77.50(8) . . ?
O4 Ca2 O21 79.98(7) . . ?
O10 Ca2 O8 94.29(7) 1_645 1_546 ?
O6 Ca2 O8 73.73(6) 1_465 1_546 ?
O2 Ca2 O8 129.51(7) . 1_546 ?
O4 Ca2 O8 72.50(6) . 1_546 ?
O21 Ca2 O8 152.47(7) . 1_546 ?
O10 Ca2 O9 82.08(7) 1_645 1_546 ?
O6 Ca2 O9 98.15(6) 1_465 1_546 ?
O2 Ca2 O9 84.39(6) . 1_546 ?
O4 Ca2 O9 119.58(6) . 1_546 ?
O21 Ca2 O9 155.42(7) . 1_546 ?
O8 Ca2 O9 49.75(5) 1_546 1_546 ?
O10 Ca2 C33 89.05(7) 1_645 1_546 ?
O6 Ca2 C33 84.69(7) 1_465 1_546 ?
O2 Ca2 C33 106.84(7) . 1_546 ?
O4 Ca2 C33 96.43(7) . 1_546 ?
O21 Ca2 C33 172.91(8) . 1_546 ?
O8 Ca2 C33 24.89(6) 1_546 1_546 ?
O9 Ca2 C33 24.91(6) 1_546 1_546 ?
O10 Ca2 Ca3 120.03(6) 1_645 . ?
O6 Ca2 Ca3 43.56(5) 1_465 . ?
O2 Ca2 Ca3 137.55(6) . . ?
O4 Ca2 Ca3 50.37(5) . . ?
O21 Ca2 Ca3 118.25(6) . . ?
O8 Ca2 Ca3 40.21(4) 1_546 . ?
O9 Ca2 Ca3 86.33(4) 1_546 . ?
C33 Ca2 Ca3 62.47(5) 1_546 . ?
O10 Ca2 Ca1 60.53(5) 1_645 . ?
O6 Ca2 Ca1 125.56(5) 1_465 . ?
O2 Ca2 Ca1 68.72(5) . . ?
O4 Ca2 Ca1 132.77(5) . . ?
O21 Ca2 Ca1 124.67(6) . . ?
O8 Ca2 Ca1 76.99(4) 1_546 . ?
O9 Ca2 Ca1 31.24(4) 1_546 . ?
C33 Ca2 Ca1 53.87(5) 1_546 . ?
Ca3 Ca2 Ca1 116.321(14) . . ?
O3 Ca3 O15 162.82(9) . . ?
O3 Ca3 O7 84.05(9) . 1_456 ?
O15 Ca3 O7 102.39(9) . 1_456 ?
O3 Ca3 O8 116.28(7) . 1_546 ?
O15 Ca3 O8 80.82(8) . 1_546 ?
O7 Ca3 O8 77.30(7) 1_456 1_546 ?
O3 Ca3 O20 78.89(7) . . ?
O15 Ca3 O20 85.58(8) . . ?
O7 Ca3 O20 86.42(7) 1_456 . ?
O8 Ca3 O20 155.93(7) 1_546 . ?
O3 Ca3 O5 85.71(8) . 1_465 ?
O15 Ca3 O5 83.92(8) . 1_465 ?
O7 Ca3 O5 162.79(7) 1_456 1_465 ?
O8 Ca3 O5 119.75(7) 1_546 1_465 ?
O20 Ca3 O5 78.04(6) . 1_465 ?
O3 Ca3 O6 88.32(8) . 1_465 ?
O15 Ca3 O6 95.82(9) . 1_465 ?
O7 Ca3 O6 141.70(6) 1_456 1_465 ?
O8 Ca3 O6 72.71(6) 1_546 1_465 ?
O20 Ca3 O6 128.74(6) . 1_465 ?
O5 Ca3 O6 51.43(6) 1_465 1_465 ?
O3 Ca3 O4 48.82(7) . . ?
O15 Ca3 O4 147.46(8) . . ?
O7 Ca3 O4 80.53(6) 1_456 . ?
O8 Ca3 O4 68.09(6) 1_546 . ?
O20 Ca3 O4 126.91(6) . . ?
O5 Ca3 O4 102.87(6) 1_465 . ?
O6 Ca3 O4 66.57(6) 1_465 . ?
O3 Ca3 C59 83.25(9) . 1_465 ?
O15 Ca3 C59 93.08(9) . 1_465 ?
O7 Ca3 C59 162.77(7) 1_456 1_465 ?
O8 Ca3 C59 98.05(7) 1_546 1_465 ?
O20 Ca3 C59 102.45(7) . 1_465 ?
O5 Ca3 C59 25.52(6) 1_465 1_465 ?
O6 Ca3 C59 26.33(6) 1_465 1_465 ?
O4 Ca3 C59 82.36(7) . 1_465 ?
O3 Ca3 C52 23.80(8) . . ?
O15 Ca3 C52 172.10(9) . . ?
O7 Ca3 C52 80.27(8) 1_456 . ?
O8 Ca3 C52 92.63(7) 1_546 . ?
O20 Ca3 C52 102.07(7) . . ?
O5 Ca3 C52 95.66(8) 1_465 . ?
O6 Ca3 C52 77.91(7) 1_465 . ?
O4 Ca3 C52 25.09(7) . . ?
C59 Ca3 C52 83.42(8) 1_465 . ?
O3 Ca3 Ca2 84.32(6) . . ?
O15 Ca3 Ca2 109.11(7) . . ?
O7 Ca3 Ca2 103.68(5) 1_456 . ?
O8 Ca3 Ca2 44.38(4) 1_546 . ?
O20 Ca3 Ca2 159.42(5) . . ?
O5 Ca3 Ca2 89.00(5) 1_465 . ?
O6 Ca3 Ca2 38.10(4) 1_465 . ?
O4 Ca3 Ca2 40.50(4) . . ?
C59 Ca3 Ca2 63.49(5) 1_465 . ?
C52 Ca3 Ca2 62.99(6) . . ?
C19 O1 Ca1 150.29(18) . . ?
C19 O2 Ca2 131.09(17) . . ?
C52 O3 Ca3 106.58(18) . . ?
C52 O4 Ca2 147.06(19) . . ?
C52 O4 Ca3 81.26(16) . . ?
Ca2 O4 Ca3 89.13(6) . . ?
C59 O5 Ca3 94.79(16) . 1_645 ?
C59 O6 Ca2 159.37(18) . 1_645 ?
C59 O6 Ca3 89.98(15) . 1_645 ?
Ca2 O6 Ca3 98.34(7) 1_645 1_645 ?
C66 O7 Ca3 150.6(2) . 1_654 ?
C33 O8 Ca3 146.52(17) . 1_564 ?
C33 O8 Ca2 94.80(15) . 1_564 ?
Ca3 O8 Ca2 95.42(6) 1_564 1_564 ?
C33 O9 Ca1 137.97(15) . 1_564 ?
C33 O9 Ca2 94.52(14) . 1_564 ?
Ca1 O9 Ca2 114.03(6) 1_564 1_564 ?
C26 O10 Ca2 147.23(19) . 1_465 ?
C26 O11 Ca1 126.68(17) . 1_465 ?
C13 O12 C10 116.12(18) . . ?
C20 O13 C11 120.7(2) . . ?
C27 O14 C12 115.23(19) . . ?
C72 O15 Ca3 139.7(3) . . ?
C46 O16 C43 117.19(19) . . ?
C53 O17 C44 119.9(2) . . ?
C60 O18 C45 118.5(2) . . ?
C69 N1 C68 121.5(3) . . ?
C69 N1 C67 120.5(4) . . ?
C68 N1 C67 118.0(3) . . ?
C72 N2 C70 121.4(5) . . ?
C72 N2 C71 116.7(4) . . ?
C70 N2 C71 121.4(4) . . ?
C6 C1 C2 120.7(2) . . ?
C6 C1 C10 119.8(2) . . ?
C2 C1 C10 119.2(2) . . ?
C3 C2 C1 119.6(2) . . ?
C3 C2 C7 121.7(2) . . ?
C1 C2 C7 118.7(2) . . ?
C2 C3 C4 120.4(2) . . ?
C2 C3 C11 120.2(2) . . ?
C4 C3 C11 119.4(2) . . ?
C3 C4 C5 119.5(2) . . ?
C3 C4 C8 119.5(2) . . ?
C5 C4 C8 121.0(2) . . ?
C4 C5 C6 120.4(2) . . ?
C4 C5 C12 121.0(2) . . ?
C6 C5 C12 118.5(2) . . ?
C1 C6 C5 119.1(2) . . ?
C1 C6 C9 121.2(2) . . ?
C5 C6 C9 119.8(2) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O12 C10 C1 111.3(2) . . ?
O12 C10 H10A 109.4 . . ?
C1 C10 H10A 109.4 . . ?
O12 C10 H10B 109.4 . . ?
C1 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
O13 C11 C3 106.9(2) . . ?
O13 C11 H11A 110.4 . . ?
C3 C11 H11A 110.4 . . ?
O13 C11 H11B 110.4 . . ?
C3 C11 H11B 110.4 . . ?
H11A C11 H11B 108.6 . . ?
O14 C12 C5 107.6(2) . . ?
O14 C12 H12A 110.2 . . ?
C5 C12 H12A 110.2 . . ?
O14 C12 H12B 110.2 . . ?
C5 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
O12 C13 C18 123.9(2) . . ?
O12 C13 C14 116.4(2) . . ?
C18 C13 C14 119.7(2) . . ?
C15 C14 C13 119.8(2) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 121.8(2) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C17 C16 C15 117.5(2) . . ?
C17 C16 C19 121.8(2) . . ?
C15 C16 C19 120.7(2) . . ?
C16 C17 C18 121.8(2) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C13 C18 C17 119.4(2) . . ?
C13 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
O1 C19 O2 125.6(2) . . ?
O1 C19 C16 116.4(2) . . ?
O2 C19 C16 118.0(2) . . ?
O13 C20 C21 125.6(2) . . ?
O13 C20 C25 114.9(2) . . ?
C21 C20 C25 119.5(2) . . ?
C20 C21 C22 118.9(2) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
C23 C22 C21 122.2(3) . . ?
C23 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
C22 C23 C24 117.9(2) . . ?
C22 C23 C26 122.3(2) . . ?
C24 C23 C26 119.8(2) . . ?
C25 C24 C23 121.0(2) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C20 120.4(3) . . ?
C24 C25 H25 119.8 . . ?
C20 C25 H25 119.8 . . ?
O11 C26 O10 125.0(2) . . ?
O11 C26 C23 118.5(2) . . ?
O10 C26 C23 116.6(2) . . ?
C28 C27 C32 120.2(2) . . ?
C28 C27 O14 122.6(2) . . ?
C32 C27 O14 117.2(2) . . ?
C27 C28 C29 119.6(3) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C30 C29 C28 121.2(2) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C29 C30 C31 118.3(2) . . ?
C29 C30 C33 120.2(2) . . ?
C31 C30 C33 121.4(2) . . ?
C32 C31 C30 121.1(3) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C31 C32 C27 119.5(3) . . ?
C31 C32 H32 120.3 . . ?
C27 C32 H32 120.3 . . ?
O8 C33 O9 120.7(2) . . ?
O8 C33 C30 120.0(2) . . ?
O9 C33 C30 119.2(2) . . ?
O8 C33 Ca2 60.31(13) . 1_564 ?
O9 C33 Ca2 60.57(12) . 1_564 ?
C30 C33 Ca2 177.55(18) . 1_564 ?
C35 C34 C39 120.5(2) . . ?
C35 C34 C43 119.5(2) . . ?
C39 C34 C43 120.0(2) . . ?
C34 C35 C36 119.7(2) . . ?
C34 C35 C40 119.4(3) . . ?
C36 C35 C40 120.9(3) . . ?
C37 C36 C35 120.2(2) . . ?
C37 C36 C44 119.3(3) . . ?
C35 C36 C44 120.2(3) . . ?
C38 C37 C36 119.4(2) . . ?
C38 C37 C41 119.9(3) . . ?
C36 C37 C41 120.7(3) . . ?
C37 C38 C39 121.1(2) . . ?
C37 C38 C45 118.9(2) . . ?
C39 C38 C45 119.7(2) . . ?
C38 C39 C34 119.0(2) . . ?
C38 C39 C42 120.7(2) . . ?
C34 C39 C42 120.3(2) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O16 C43 C34 107.5(2) . . ?
O16 C43 H43A 110.2 . . ?
C34 C43 H43A 110.2 . . ?
O16 C43 H43B 110.2 . . ?
C34 C43 H43B 110.2 . . ?
H43A C43 H43B 108.5 . . ?
O17 C44 C36 106.4(2) . . ?
O17 C44 H44A 110.5 . . ?
C36 C44 H44A 110.5 . . ?
O17 C44 H44B 110.5 . . ?
C36 C44 H44B 110.5 . . ?
H44A C44 H44B 108.6 . . ?
O18 C45 C38 105.3(2) . . ?
O18 C45 H45A 110.7 . . ?
C38 C45 H45A 110.7 . . ?
O18 C45 H45B 110.7 . . ?
C38 C45 H45B 110.7 . . ?
H45A C45 H45B 108.8 . . ?
O16 C46 C51 123.9(2) . . ?
O16 C46 C47 115.6(2) . . ?
C51 C46 C47 120.5(2) . . ?
C48 C47 C46 119.6(2) . . ?
C48 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
C47 C48 C49 121.1(3) . . ?
C47 C48 H48 119.5 . . ?
C49 C48 H48 119.5 . . ?
C48 C49 C50 118.6(2) . . ?
C48 C49 C52 119.9(2) . . ?
C50 C49 C52 121.5(2) . . ?
C51 C50 C49 121.0(2) . . ?
C51 C50 H50 119.5 . . ?
C49 C50 H50 119.5 . . ?
C46 C51 C50 119.2(2) . . ?
C46 C51 H51 120.4 . . ?
C50 C51 H51 120.4 . . ?
O3 C52 O4 123.0(3) . . ?
O3 C52 C49 117.6(2) . . ?
O4 C52 C49 119.4(3) . . ?
O3 C52 Ca3 49.62(14) . . ?
O4 C52 Ca3 73.65(15) . . ?
C49 C52 Ca3 165.1(2) . . ?
O17 C53 C58 115.6(2) . . ?
O17 C53 C54 125.0(2) . . ?
C58 C53 C54 119.5(2) . . ?
C55 C54 C53 119.2(2) . . ?
C55 C54 H54 120.4 . . ?
C53 C54 H54 120.4 . . ?
C54 C55 C56 122.0(3) . . ?
C54 C55 H55 119.0 . . ?
C56 C55 H55 119.0 . . ?
C55 C56 C57 117.9(2) . . ?
C55 C56 C59 121.0(2) . . ?
C57 C56 C59 121.1(2) . . ?
C58 C57 C56 120.8(2) . . ?
C58 C57 H57 119.6 . . ?
C56 C57 H57 119.6 . . ?
C57 C58 C53 120.6(3) . . ?
C57 C58 H58 119.7 . . ?
C53 C58 H58 119.7 . . ?
O5 C59 O6 121.8(2) . . ?
O5 C59 C56 120.3(2) . . ?
O6 C59 C56 117.9(2) . . ?
O5 C59 Ca3 59.70(14) . 1_645 ?
O6 C59 Ca3 63.69(14) . 1_645 ?
C56 C59 Ca3 167.42(18) . 1_645 ?
O18 C60 C65 124.3(2) . . ?
O18 C60 C61 115.8(2) . . ?
C65 C60 C61 119.9(2) . . ?
C62 C61 C60 120.7(3) . . ?
C62 C61 H61 119.6 . . ?
C60 C61 H61 119.6 . . ?
C61 C62 C63 120.1(3) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C64 C63 C62 118.5(2) . . ?
C64 C63 C66 119.7(3) . . ?
C62 C63 C66 121.7(3) . . ?
C63 C64 C65 121.7(3) . . ?
C63 C64 H64 119.1 . . ?
C65 C64 H64 119.1 . . ?
C60 C65 C64 119.1(3) . . ?
C60 C65 H65 120.5 . . ?
C64 C65 H65 120.5 . . ?
O7 C66 O19 124.3(3) . . ?
O7 C66 C63 118.0(3) . . ?
O19 C66 C63 117.7(3) . . ?
N1 C67 H67A 109.5 . . ?
N1 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
N1 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N1 C68 H68A 109.5 . . ?
N1 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
N1 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O21 C69 N1 125.9(4) . . ?
O21 C69 H69 117.0 . . ?
N1 C69 H69 117.0 . . ?
N2 C70 H70A 109.5 . . ?
N2 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
N2 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N2 C71 H71A 109.5 . . ?
N2 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
N2 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O15 C72 N2 128.3(5) . . ?
O15 C72 H72 115.8 . . ?
N2 C72 H72 115.8 . . ?
Ca3 O20 H20A 121.8 . . ?
Ca3 O20 H20B 121.8 . . ?
H20A O20 H20B 108.5 . . ?
C69 O21 Ca2 128.9(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Ca1 Ca2 O10 104.08(9) . . . 1_645 ?
O1 Ca1 Ca2 O10 -75.92(9) 2_666 . . 1_645 ?
O9 Ca1 Ca2 O10 51.22(10) 2_675 . . 1_645 ?
O9 Ca1 Ca2 O10 -128.78(10) 1_546 . . 1_645 ?
O11 Ca1 Ca2 O10 0.47(8) 1_645 . . 1_645 ?
O11 Ca1 Ca2 O10 -179.53(8) 2_576 . . 1_645 ?
O1 Ca1 Ca2 O6 -94.52(9) . . . 1_465 ?
O1 Ca1 Ca2 O6 85.48(9) 2_666 . . 1_465 ?
O9 Ca1 Ca2 O6 -147.38(10) 2_675 . . 1_465 ?
O9 Ca1 Ca2 O6 32.62(10) 1_546 . . 1_465 ?
O11 Ca1 Ca2 O6 161.87(8) 1_645 . . 1_465 ?
O11 Ca1 Ca2 O6 -18.13(8) 2_576 . . 1_465 ?
O1 Ca1 Ca2 O2 -11.03(8) . . . . ?
O1 Ca1 Ca2 O2 168.97(8) 2_666 . . . ?
O9 Ca1 Ca2 O2 -63.89(10) 2_675 . . . ?
O9 Ca1 Ca2 O2 116.11(10) 1_546 . . . ?
O11 Ca1 Ca2 O2 -114.63(7) 1_645 . . . ?
O11 Ca1 Ca2 O2 65.37(7) 2_576 . . . ?
O1 Ca1 Ca2 O4 156.07(9) . . . . ?
O1 Ca1 Ca2 O4 -23.93(9) 2_666 . . . ?
O9 Ca1 Ca2 O4 103.21(10) 2_675 . . . ?
O9 Ca1 Ca2 O4 -76.79(10) 1_546 . . . ?
O11 Ca1 Ca2 O4 52.46(9) 1_645 . . . ?
O11 Ca1 Ca2 O4 -127.54(9) 2_576 . . . ?
O1 Ca1 Ca2 O21 45.48(9) . . . . ?
O1 Ca1 Ca2 O21 -134.52(9) 2_666 . . . ?
O9 Ca1 Ca2 O21 -7.38(11) 2_675 . . . ?
O9 Ca1 Ca2 O21 172.62(11) 1_546 . . . ?
O11 Ca1 Ca2 O21 -58.12(9) 1_645 . . . ?
O11 Ca1 Ca2 O21 121.88(9) 2_576 . . . ?
O1 Ca1 Ca2 O8 -153.28(8) . . . 1_546 ?
O1 Ca1 Ca2 O8 26.72(8) 2_666 . . 1_546 ?
O9 Ca1 Ca2 O8 153.85(9) 2_675 . . 1_546 ?
O9 Ca1 Ca2 O8 -26.15(9) 1_546 . . 1_546 ?
O11 Ca1 Ca2 O8 103.11(7) 1_645 . . 1_546 ?
O11 Ca1 Ca2 O8 -76.89(7) 2_576 . . 1_546 ?
O1 Ca1 Ca2 O9 -127.14(10) . . . 1_546 ?
O1 Ca1 Ca2 O9 52.86(10) 2_666 . . 1_546 ?
O9 Ca1 Ca2 O9 180.000(1) 2_675 . . 1_546 ?
O11 Ca1 Ca2 O9 129.26(9) 1_645 . . 1_546 ?
O11 Ca1 Ca2 O9 -50.74(9) 2_576 . . 1_546 ?
O1 Ca1 Ca2 C33 -143.03(9) . . . 1_546 ?
O1 Ca1 Ca2 C33 36.97(9) 2_666 . . 1_546 ?
O9 Ca1 Ca2 C33 164.11(10) 2_675 . . 1_546 ?
O9 Ca1 Ca2 C33 -15.89(10) 1_546 . . 1_546 ?
O11 Ca1 Ca2 C33 113.37(8) 1_645 . . 1_546 ?
O11 Ca1 Ca2 C33 -66.63(8) 2_576 . . 1_546 ?
O1 Ca1 Ca2 Ca3 -144.71(6) . . . . ?
O1 Ca1 Ca2 Ca3 35.29(6) 2_666 . . . ?
O9 Ca1 Ca2 Ca3 162.42(8) 2_675 . . . ?
O9 Ca1 Ca2 Ca3 -17.58(8) 1_546 . . . ?
O11 Ca1 Ca2 Ca3 111.68(5) 1_645 . . . ?
O11 Ca1 Ca2 Ca3 -68.32(5) 2_576 . . . ?
O10 Ca2 Ca3 O3 -80.92(9) 1_645 . . . ?
O6 Ca2 Ca3 O3 94.54(10) 1_465 . . . ?
O2 Ca2 Ca3 O3 122.84(10) . . . . ?
O4 Ca2 Ca3 O3 -25.53(9) . . . . ?
O21 Ca2 Ca3 O3 19.94(10) . . . . ?
O8 Ca2 Ca3 O3 -137.55(10) 1_546 . . . ?
O9 Ca2 Ca3 O3 -159.58(8) 1_546 . . . ?
C33 Ca2 Ca3 O3 -152.09(9) 1_546 . . . ?
Ca1 Ca2 Ca3 O3 -150.55(7) . . . . ?
O10 Ca2 Ca3 O15 110.08(9) 1_645 . . . ?
O6 Ca2 Ca3 O15 -74.47(10) 1_465 . . . ?
O2 Ca2 Ca3 O15 -46.16(11) . . . . ?
O4 Ca2 Ca3 O15 165.47(10) . . . . ?
O21 Ca2 Ca3 O15 -149.07(10) . . . . ?
O8 Ca2 Ca3 O15 53.45(10) 1_546 . . . ?
O9 Ca2 Ca3 O15 31.42(8) 1_546 . . . ?
C33 Ca2 Ca3 O15 38.91(9) 1_546 . . . ?
Ca1 Ca2 Ca3 O15 40.45(7) . . . . ?
O10 Ca2 Ca3 O7 1.53(8) 1_645 . . 1_456 ?
O6 Ca2 Ca3 O7 176.99(9) 1_465 . . 1_456 ?
O2 Ca2 Ca3 O7 -154.70(9) . . . 1_456 ?
O4 Ca2 Ca3 O7 56.93(8) . . . 1_456 ?
O21 Ca2 Ca3 O7 102.39(9) . . . 1_456 ?
O8 Ca2 Ca3 O7 -55.10(9) 1_546 . . 1_456 ?
O9 Ca2 Ca3 O7 -77.13(7) 1_546 . . 1_456 ?
C33 Ca2 Ca3 O7 -69.63(8) 1_546 . . 1_456 ?
Ca1 Ca2 Ca3 O7 -68.10(6) . . . 1_456 ?
O10 Ca2 Ca3 O8 56.63(9) 1_645 . . 1_546 ?
O6 Ca2 Ca3 O8 -127.91(10) 1_465 . . 1_546 ?
O2 Ca2 Ca3 O8 -99.61(10) . . . 1_546 ?
O4 Ca2 Ca3 O8 112.02(10) . . . 1_546 ?
O21 Ca2 Ca3 O8 157.49(10) . . . 1_546 ?
O9 Ca2 Ca3 O8 -22.03(8) 1_546 . . 1_546 ?
C33 Ca2 Ca3 O8 -14.53(9) 1_546 . . 1_546 ?
Ca1 Ca2 Ca3 O8 -13.00(7) . . . 1_546 ?
O10 Ca2 Ca3 O20 -116.22(13) 1_645 . . . ?
O6 Ca2 Ca3 O20 59.24(14) 1_465 . . . ?
O2 Ca2 Ca3 O20 87.55(14) . . . . ?
O4 Ca2 Ca3 O20 -60.82(13) . . . . ?
O21 Ca2 Ca3 O20 -15.36(14) . . . . ?
O8 Ca2 Ca3 O20 -172.85(13) 1_546 . . . ?
O9 Ca2 Ca3 O20 165.12(12) 1_546 . . . ?
C33 Ca2 Ca3 O20 172.62(13) 1_546 . . . ?
Ca1 Ca2 Ca3 O20 174.15(11) . . . . ?
O10 Ca2 Ca3 O5 -166.71(8) 1_645 . . 1_465 ?
O6 Ca2 Ca3 O5 8.75(9) 1_465 . . 1_465 ?
O2 Ca2 Ca3 O5 37.06(9) . . . 1_465 ?
O4 Ca2 Ca3 O5 -111.32(8) . . . 1_465 ?
O21 Ca2 Ca3 O5 -65.85(9) . . . 1_465 ?
O8 Ca2 Ca3 O5 136.66(9) 1_546 . . 1_465 ?
O9 Ca2 Ca3 O5 114.63(7) 1_546 . . 1_465 ?
C33 Ca2 Ca3 O5 122.13(7) 1_546 . . 1_465 ?
Ca1 Ca2 Ca3 O5 123.66(5) . . . 1_465 ?
O10 Ca2 Ca3 O6 -175.46(10) 1_645 . . 1_465 ?
O2 Ca2 Ca3 O6 28.31(11) . . . 1_465 ?
O4 Ca2 Ca3 O6 -120.06(10) . . . 1_465 ?
O21 Ca2 Ca3 O6 -74.60(10) . . . 1_465 ?
O8 Ca2 Ca3 O6 127.91(10) 1_546 . . 1_465 ?
O9 Ca2 Ca3 O6 105.88(8) 1_546 . . 1_465 ?
C33 Ca2 Ca3 O6 113.38(9) 1_546 . . 1_465 ?
Ca1 Ca2 Ca3 O6 114.91(8) . . . 1_465 ?
O10 Ca2 Ca3 O4 -55.39(9) 1_645 . . . ?
O6 Ca2 Ca3 O4 120.06(10) 1_465 . . . ?
O2 Ca2 Ca3 O4 148.37(10) . . . . ?
O21 Ca2 Ca3 O4 45.46(9) . . . . ?
O8 Ca2 Ca3 O4 -112.02(10) 1_546 . . . ?
O9 Ca2 Ca3 O4 -134.05(8) 1_546 . . . ?
C33 Ca2 Ca3 O4 -126.56(8) 1_546 . . . ?
Ca1 Ca2 Ca3 O4 -125.02(7) . . . . ?
O10 Ca2 Ca3 C59 -166.19(9) 1_645 . . 1_465 ?
O6 Ca2 Ca3 C59 9.26(9) 1_465 . . 1_465 ?
O2 Ca2 Ca3 C59 37.57(10) . . . 1_465 ?
O4 Ca2 Ca3 C59 -110.80(9) . . . 1_465 ?
O21 Ca2 Ca3 C59 -65.34(9) . . . 1_465 ?
O8 Ca2 Ca3 C59 137.18(9) 1_546 . . 1_465 ?
O9 Ca2 Ca3 C59 115.15(7) 1_546 . . 1_465 ?
C33 Ca2 Ca3 C59 122.64(8) 1_546 . . 1_465 ?
Ca1 Ca2 Ca3 C59 124.18(6) . . . 1_465 ?
O10 Ca2 Ca3 C52 -69.85(9) 1_645 . . . ?
O6 Ca2 Ca3 C52 105.61(10) 1_465 . . . ?
O2 Ca2 Ca3 C52 133.92(10) . . . . ?
O4 Ca2 Ca3 C52 -14.45(9) . . . . ?
O21 Ca2 Ca3 C52 31.01(9) . . . . ?
O8 Ca2 Ca3 C52 -126.47(9) 1_546 . . . ?
O9 Ca2 Ca3 C52 -148.50(8) 1_546 . . . ?
C33 Ca2 Ca3 C52 -141.01(8) 1_546 . . . ?
Ca1 Ca2 Ca3 C52 -139.47(6) . . . . ?
O9 Ca1 O1 C19 175.3(4) 2_675 . . . ?
O9 Ca1 O1 C19 -4.7(4) 1_546 . . . ?
O11 Ca1 O1 C19 87.8(4) 1_645 . . . ?
O11 Ca1 O1 C19 -92.2(4) 2_576 . . . ?
Ca2 Ca1 O1 C19 -157.5(4) 2_666 . . . ?
Ca2 Ca1 O1 C19 22.5(4) . . . . ?
O10 Ca2 O2 C19 -36.4(2) 1_645 . . . ?
O6 Ca2 O2 C19 142.1(2) 1_465 . . . ?
O4 Ca2 O2 C19 -139.6(2) . . . . ?
O21 Ca2 O2 C19 -118.7(2) . . . . ?
O8 Ca2 O2 C19 67.3(3) 1_546 . . . ?
O9 Ca2 O2 C19 44.5(2) 1_546 . . . ?
C33 Ca2 O2 C19 55.5(2) 1_546 . . . ?
Ca3 Ca2 O2 C19 122.8(2) . . . . ?
Ca1 Ca2 O2 C19 16.6(2) . . . . ?
O15 Ca3 O3 C52 167.5(3) . . . . ?
O7 Ca3 O3 C52 -79.3(2) 1_456 . . . ?
O8 Ca3 O3 C52 -6.7(2) 1_546 . . . ?
O20 Ca3 O3 C52 -166.8(2) . . . . ?
O5 Ca3 O3 C52 114.5(2) 1_465 . . . ?
O6 Ca3 O3 C52 63.1(2) 1_465 . . . ?
O4 Ca3 O3 C52 3.27(18) . . . . ?
C59 Ca3 O3 C52 89.0(2) 1_465 . . . ?
Ca2 Ca3 O3 C52 25.1(2) . . . . ?
O10 Ca2 O4 C52 -153.2(3) 1_645 . . . ?
O6 Ca2 O4 C52 34.9(3) 1_465 . . . ?
O2 Ca2 O4 C52 -47.3(4) . . . . ?
O21 Ca2 O4 C52 -68.0(3) . . . . ?
O8 Ca2 O4 C52 111.2(3) 1_546 . . . ?
O9 Ca2 O4 C52 127.9(3) 1_546 . . . ?
C33 Ca2 O4 C52 118.2(3) 1_546 . . . ?
Ca3 Ca2 O4 C52 72.4(3) . . . . ?
Ca1 Ca2 O4 C52 163.4(3) . . . . ?
O10 Ca2 O4 Ca3 134.45(7) 1_645 . . . ?
O6 Ca2 O4 Ca3 -37.46(6) 1_465 . . . ?
O2 Ca2 O4 Ca3 -119.67(17) . . . . ?
O21 Ca2 O4 Ca3 -140.38(8) . . . . ?
O8 Ca2 O4 Ca3 38.86(5) 1_546 . . . ?
O9 Ca2 O4 Ca3 55.56(8) 1_546 . . . ?
C33 Ca2 O4 Ca3 45.79(7) 1_546 . . . ?
Ca1 Ca2 O4 Ca3 91.05(7) . . . . ?
O3 Ca3 O4 C52 -3.11(17) . . . . ?
O15 Ca3 O4 C52 -174.52(19) . . . . ?
O7 Ca3 O4 C52 87.26(17) 1_456 . . . ?
O8 Ca3 O4 C52 167.29(18) 1_546 . . . ?
O20 Ca3 O4 C52 9.06(19) . . . . ?
O5 Ca3 O4 C52 -75.54(17) 1_465 . . . ?
O6 Ca3 O4 C52 -112.78(17) 1_465 . . . ?
C59 Ca3 O4 C52 -90.81(17) 1_465 . . . ?
Ca2 Ca3 O4 C52 -148.38(19) . . . . ?
O3 Ca3 O4 Ca2 145.26(12) . . . . ?
O15 Ca3 O4 Ca2 -26.15(17) . . . . ?
O7 Ca3 O4 Ca2 -124.37(8) 1_456 . . . ?
O8 Ca3 O4 Ca2 -44.33(6) 1_546 . . . ?
O20 Ca3 O4 Ca2 157.43(7) . . . . ?
O5 Ca3 O4 Ca2 72.84(7) 1_465 . . . ?
O6 Ca3 O4 Ca2 35.59(6) 1_465 . . . ?
C59 Ca3 O4 Ca2 57.57(7) 1_465 . . . ?
C52 Ca3 O4 Ca2 148.38(19) . . . . ?
O3 Ca3 O15 C72 98.0(5) . . . . ?
O7 Ca3 O15 C72 -12.6(5) 1_456 . . . ?
O8 Ca3 O15 C72 -87.3(5) 1_546 . . . ?
O20 Ca3 O15 C72 72.8(5) . . . . ?
O5 Ca3 O15 C72 151.2(5) 1_465 . . . ?
O6 Ca3 O15 C72 -158.7(5) 1_465 . . . ?
O4 Ca3 O15 C72 -104.4(5) . . . . ?
C59 Ca3 O15 C72 175.0(5) 1_465 . . . ?
Ca2 Ca3 O15 C72 -122.0(5) . . . . ?
C6 C1 C2 C3 2.3(3) . . . . ?
C10 C1 C2 C3 -171.0(2) . . . . ?
C6 C1 C2 C7 -177.5(2) . . . . ?
C10 C1 C2 C7 9.2(3) . . . . ?
C1 C2 C3 C4 3.7(3) . . . . ?
C7 C2 C3 C4 -176.5(2) . . . . ?
C1 C2 C3 C11 -179.2(2) . . . . ?
C7 C2 C3 C11 0.6(3) . . . . ?
C2 C3 C4 C5 -5.2(3) . . . . ?
C11 C3 C4 C5 177.7(2) . . . . ?
C2 C3 C4 C8 174.5(2) . . . . ?
C11 C3 C4 C8 -2.6(3) . . . . ?
C3 C4 C5 C6 0.7(3) . . . . ?
C8 C4 C5 C6 -179.0(2) . . . . ?
C3 C4 C5 C12 178.7(2) . . . . ?
C8 C4 C5 C12 -1.0(4) . . . . ?
C2 C1 C6 C5 -6.7(3) . . . . ?
C10 C1 C6 C5 166.6(2) . . . . ?
C2 C1 C6 C9 172.5(2) . . . . ?
C10 C1 C6 C9 -14.3(4) . . . . ?
C4 C5 C6 C1 5.2(3) . . . . ?
C12 C5 C6 C1 -172.8(2) . . . . ?
C4 C5 C6 C9 -174.0(2) . . . . ?
C12 C5 C6 C9 8.0(3) . . . . ?
C13 O12 C10 C1 168.8(2) . . . . ?
C6 C1 C10 O12 110.7(3) . . . . ?
C2 C1 C10 O12 -75.9(3) . . . . ?
C20 O13 C11 C3 146.7(2) . . . . ?
C2 C3 C11 O13 -106.9(3) . . . . ?
C4 C3 C11 O13 70.2(3) . . . . ?
C27 O14 C12 C5 -174.6(2) . . . . ?
C4 C5 C12 O14 -110.1(3) . . . . ?
C6 C5 C12 O14 67.8(3) . . . . ?
C10 O12 C13 C18 12.7(4) . . . . ?
C10 O12 C13 C14 -168.4(2) . . . . ?
O12 C13 C14 C15 -179.5(3) . . . . ?
C18 C13 C14 C15 -0.5(4) . . . . ?
C13 C14 C15 C16 -1.1(4) . . . . ?
C14 C15 C16 C17 1.7(4) . . . . ?
C14 C15 C16 C19 -177.0(3) . . . . ?
C15 C16 C17 C18 -0.9(4) . . . . ?
C19 C16 C17 C18 177.8(3) . . . . ?
O12 C13 C18 C17 -179.8(3) . . . . ?
C14 C13 C18 C17 1.3(4) . . . . ?
C16 C17 C18 C13 -0.6(4) . . . . ?
Ca1 O1 C19 O2 -17.3(6) . . . . ?
Ca1 O1 C19 C16 162.5(3) . . . . ?
Ca2 O2 C19 O1 -14.0(4) . . . . ?
Ca2 O2 C19 C16 166.18(17) . . . . ?
C17 C16 C19 O1 -174.2(2) . . . . ?
C15 C16 C19 O1 4.5(4) . . . . ?
C17 C16 C19 O2 5.7(4) . . . . ?
C15 C16 C19 O2 -175.7(2) . . . . ?
C11 O13 C20 C21 12.9(4) . . . . ?
C11 O13 C20 C25 -166.8(3) . . . . ?
O13 C20 C21 C22 -176.1(3) . . . . ?
C25 C20 C21 C22 3.6(4) . . . . ?
C20 C21 C22 C23 0.2(5) . . . . ?
C21 C22 C23 C24 -2.4(4) . . . . ?
C21 C22 C23 C26 177.1(3) . . . . ?
C22 C23 C24 C25 0.7(4) . . . . ?
C26 C23 C24 C25 -178.8(3) . . . . ?
C23 C24 C25 C20 3.2(4) . . . . ?
O13 C20 C25 C24 174.4(3) . . . . ?
C21 C20 C25 C24 -5.3(4) . . . . ?
Ca1 O11 C26 O10 -38.8(4) 1_465 . . . ?
Ca1 O11 C26 C23 142.20(18) 1_465 . . . ?
Ca2 O10 C26 O11 52.3(5) 1_465 . . . ?
Ca2 O10 C26 C23 -128.8(3) 1_465 . . . ?
C22 C23 C26 O11 18.5(4) . . . . ?
C24 C23 C26 O11 -162.0(3) . . . . ?
C22 C23 C26 O10 -160.5(3) . . . . ?
C24 C23 C26 O10 18.9(4) . . . . ?
C12 O14 C27 C28 -46.0(4) . . . . ?
C12 O14 C27 C32 135.7(3) . . . . ?
C32 C27 C28 C29 -2.4(5) . . . . ?
O14 C27 C28 C29 179.4(3) . . . . ?
C27 C28 C29 C30 0.9(5) . . . . ?
C28 C29 C30 C31 0.9(4) . . . . ?
C28 C29 C30 C33 -176.3(3) . . . . ?
C29 C30 C31 C32 -1.4(4) . . . . ?
C33 C30 C31 C32 175.8(3) . . . . ?
C30 C31 C32 C27 0.0(5) . . . . ?
C28 C27 C32 C31 1.9(5) . . . . ?
O14 C27 C32 C31 -179.7(3) . . . . ?
Ca3 O8 C33 O9 -112.1(3) 1_564 . . . ?
Ca2 O8 C33 O9 -4.7(2) 1_564 . . . ?
Ca3 O8 C33 C30 69.8(4) 1_564 . . . ?
Ca2 O8 C33 C30 177.2(2) 1_564 . . . ?
Ca3 O8 C33 Ca2 -107.4(3) 1_564 . . 1_564 ?
Ca1 O9 C33 O8 -129.6(2) 1_564 . . . ?
Ca2 O9 C33 O8 4.7(2) 1_564 . . . ?
Ca1 O9 C33 C30 48.5(4) 1_564 . . . ?
Ca2 O9 C33 C30 -177.2(2) 1_564 . . . ?
Ca1 O9 C33 Ca2 -134.3(2) 1_564 . . 1_564 ?
C29 C30 C33 O8 -167.2(2) . . . . ?
C31 C30 C33 O8 15.7(4) . . . . ?
C29 C30 C33 O9 14.7(4) . . . . ?
C31 C30 C33 O9 -162.4(2) . . . . ?
C39 C34 C35 C36 1.4(4) . . . . ?
C43 C34 C35 C36 -176.4(2) . . . . ?
C39 C34 C35 C40 -177.3(2) . . . . ?
C43 C34 C35 C40 5.0(3) . . . . ?
C34 C35 C36 C37 1.4(4) . . . . ?
C40 C35 C36 C37 -180.0(2) . . . . ?
C34 C35 C36 C44 175.6(2) . . . . ?
C40 C35 C36 C44 -5.7(4) . . . . ?
C35 C36 C37 C38 -3.2(4) . . . . ?
C44 C36 C37 C38 -177.5(2) . . . . ?
C35 C36 C37 C41 175.1(2) . . . . ?
C44 C36 C37 C41 0.8(4) . . . . ?
C36 C37 C38 C39 2.4(4) . . . . ?
C41 C37 C38 C39 -176.0(2) . . . . ?
C36 C37 C38 C45 175.4(2) . . . . ?
C41 C37 C38 C45 -3.0(4) . . . . ?
C37 C38 C39 C34 0.4(4) . . . . ?
C45 C38 C39 C34 -172.6(2) . . . . ?
C37 C38 C39 C42 -179.4(2) . . . . ?
C45 C38 C39 C42 7.7(4) . . . . ?
C35 C34 C39 C38 -2.3(4) . . . . ?
C43 C34 C39 C38 175.5(2) . . . . ?
C35 C34 C39 C42 177.5(2) . . . . ?
C43 C34 C39 C42 -4.8(4) . . . . ?
C46 O16 C43 C34 167.3(2) . . . . ?
C35 C34 C43 O16 -82.9(3) . . . . ?
C39 C34 C43 O16 99.3(3) . . . . ?
C53 O17 C44 C36 155.2(2) . . . . ?
C37 C36 C44 O17 78.4(3) . . . . ?
C35 C36 C44 O17 -95.9(3) . . . . ?
C60 O18 C45 C38 -177.6(2) . . . . ?
C37 C38 C45 O18 -81.8(3) . . . . ?
C39 C38 C45 O18 91.3(3) . . . . ?
C43 O16 C46 C51 24.1(4) . . . . ?
C43 O16 C46 C47 -156.2(3) . . . . ?
O16 C46 C47 C48 176.3(3) . . . . ?
C51 C46 C47 C48 -4.0(5) . . . . ?
C46 C47 C48 C49 1.6(5) . . . . ?
C47 C48 C49 C50 1.1(4) . . . . ?
C47 C48 C49 C52 -176.5(3) . . . . ?
C48 C49 C50 C51 -1.5(4) . . . . ?
C52 C49 C50 C51 176.1(3) . . . . ?
O16 C46 C51 C50 -176.7(3) . . . . ?
C47 C46 C51 C50 3.6(4) . . . . ?
C49 C50 C51 C46 -0.9(4) . . . . ?
Ca3 O3 C52 O4 -6.7(4) . . . . ?
Ca3 O3 C52 C49 170.8(2) . . . . ?
Ca2 O4 C52 O3 -69.3(5) . . . . ?
Ca3 O4 C52 O3 5.3(3) . . . . ?
Ca2 O4 C52 C49 113.2(3) . . . . ?
Ca3 O4 C52 C49 -172.2(2) . . . . ?
Ca2 O4 C52 Ca3 -74.6(3) . . . . ?
C48 C49 C52 O3 -1.0(4) . . . . ?
C50 C49 C52 O3 -178.5(3) . . . . ?
C48 C49 C52 O4 176.6(3) . . . . ?
C50 C49 C52 O4 -0.9(4) . . . . ?
C48 C49 C52 Ca3 27.2(9) . . . . ?
C50 C49 C52 Ca3 -150.3(6) . . . . ?
O7 Ca3 C52 O3 97.4(2) 1_456 . . . ?
O8 Ca3 C52 O3 174.0(2) 1_546 . . . ?
O20 Ca3 C52 O3 13.2(2) . . . . ?
O5 Ca3 C52 O3 -65.7(2) 1_465 . . . ?
O6 Ca3 C52 O3 -114.3(2) 1_465 . . . ?
O4 Ca3 C52 O3 -174.2(3) . . . . ?
C59 Ca3 C52 O3 -88.2(2) 1_465 . . . ?
Ca2 Ca3 C52 O3 -151.7(2) . . . . ?
O3 Ca3 C52 O4 174.2(3) . . . . ?
O7 Ca3 C52 O4 -88.43(17) 1_456 . . . ?
O8 Ca3 C52 O4 -11.79(16) 1_546 . . . ?
O20 Ca3 C52 O4 -172.61(15) . . . . ?
O5 Ca3 C52 O4 108.45(16) 1_465 . . . ?
O6 Ca3 C52 O4 59.90(16) 1_465 . . . ?
C59 Ca3 C52 O4 86.01(16) 1_465 . . . ?
Ca2 Ca3 C52 O4 22.47(14) . . . . ?
O3 Ca3 C52 C49 -33.3(7) . . . . ?
O7 Ca3 C52 C49 64.0(7) 1_456 . . . ?
O8 Ca3 C52 C49 140.7(7) 1_546 . . . ?
O20 Ca3 C52 C49 -20.1(8) . . . . ?
O5 Ca3 C52 C49 -99.1(7) 1_465 . . . ?
O6 Ca3 C52 C49 -147.6(8) 1_465 . . . ?
O4 Ca3 C52 C49 152.5(8) . . . . ?
C59 Ca3 C52 C49 -121.5(8) 1_465 . . . ?
Ca2 Ca3 C52 C49 174.9(8) . . . . ?
C44 O17 C53 C58 -167.3(3) . . . . ?
C44 O17 C53 C54 11.6(4) . . . . ?
O17 C53 C54 C55 -177.1(3) . . . . ?
C58 C53 C54 C55 1.7(5) . . . . ?
C53 C54 C55 C56 0.1(5) . . . . ?
C54 C55 C56 C57 -1.5(4) . . . . ?
C54 C55 C56 C59 177.8(3) . . . . ?
C55 C56 C57 C58 1.1(4) . . . . ?
C59 C56 C57 C58 -178.2(3) . . . . ?
C56 C57 C58 C53 0.7(5) . . . . ?
O17 C53 C58 C57 176.9(3) . . . . ?
C54 C53 C58 C57 -2.1(5) . . . . ?
Ca3 O5 C59 O6 -14.9(3) 1_645 . . . ?
Ca3 O5 C59 C56 165.4(2) 1_645 . . . ?
Ca2 O6 C59 O5 128.6(4) 1_645 . . . ?
Ca3 O6 C59 O5 14.4(3) 1_645 . . . ?
Ca2 O6 C59 C56 -51.7(6) 1_645 . . . ?
Ca3 O6 C59 C56 -166.0(2) 1_645 . . . ?
Ca2 O6 C59 Ca3 114.2(5) 1_645 . . 1_645 ?
C55 C56 C59 O5 4.2(4) . . . . ?
C57 C56 C59 O5 -176.6(3) . . . . ?
C55 C56 C59 O6 -175.5(3) . . . . ?
C57 C56 C59 O6 3.8(4) . . . . ?
C55 C56 C59 Ca3 90.6(9) . . . 1_645 ?
C57 C56 C59 Ca3 -90.2(9) . . . 1_645 ?
C45 O18 C60 C65 2.8(4) . . . . ?
C45 O18 C60 C61 -176.7(3) . . . . ?
O18 C60 C61 C62 -179.2(3) . . . . ?
C65 C60 C61 C62 1.3(5) . . . . ?
C60 C61 C62 C63 0.0(5) . . . . ?
C61 C62 C63 C64 -0.7(4) . . . . ?
C61 C62 C63 C66 175.4(3) . . . . ?
C62 C63 C64 C65 0.2(5) . . . . ?
C66 C63 C64 C65 -176.1(3) . . . . ?
O18 C60 C65 C64 178.7(3) . . . . ?
C61 C60 C65 C64 -1.9(5) . . . . ?
C63 C64 C65 C60 1.1(5) . . . . ?
Ca3 O7 C66 O19 -123.9(4) 1_654 . . . ?
Ca3 O7 C66 C63 53.6(5) 1_654 . . . ?
C64 C63 C66 O7 14.9(4) . . . . ?
C62 C63 C66 O7 -161.3(3) . . . . ?
C64 C63 C66 O19 -167.4(3) . . . . ?
C62 C63 C66 O19 16.4(4) . . . . ?
C68 N1 C69 O21 -2.4(6) . . . . ?
C67 N1 C69 O21 175.4(3) . . . . ?
Ca3 O15 C72 N2 162.6(3) . . . . ?
C70 N2 C72 O15 176.4(5) . . . . ?
C71 N2 C72 O15 -11.6(8) . . . . ?
N1 C69 O21 Ca2 162.9(3) . . . . ?
O10 Ca2 O21 C69 -100.1(3) 1_645 . . . ?
O6 Ca2 O21 C69 96.0(3) 1_465 . . . ?
O2 Ca2 O21 C69 0.9(3) . . . . ?
O4 Ca2 O21 C69 172.4(3) . . . . ?
O8 Ca2 O21 C69 170.9(2) 1_546 . . . ?
O9 Ca2 O21 C69 -42.6(4) 1_546 . . . ?
Ca3 Ca2 O21 C69 138.5(3) . . . . ?
Ca1 Ca2 O21 C69 -51.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.062

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 664 106 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1433801'
_audit_update_record             
;
2015-10-30 deposited with the CCDC.
2016-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H85 Ca3 N3 O23'
_chemical_formula_weight         1552.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   16.1122(8)
_cell_length_b                   19.1301(6)
_cell_length_c                   19.9491(6)
_cell_angle_alpha                113.359(3)
_cell_angle_beta                 103.862(4)
_cell_angle_gamma                91.934(3)
_cell_volume                     5423.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    10194
_cell_measurement_theta_min      3.4880
_cell_measurement_theta_max      26.8110

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      None
_exptl_crystal_density_diffrn    0.951
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1636
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9597
_exptl_absorpt_correction_T_max  0.9755
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            51265
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_sigmaI/netI    0.0852
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         26.37
_reflns_number_total             22122
_reflns_number_gt                11906
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1722P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         22122
_refine_ls_number_parameters     1024
_refine_ls_number_restraints     209
_refine_ls_R_factor_all          0.1331
_refine_ls_R_factor_gt           0.0889
_refine_ls_wR_factor_ref         0.3045
_refine_ls_wR_factor_gt          0.2663
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.039
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.20997(5) 0.60033(4) 0.39147(4) 0.0544(2) Uani 1 1 d . . .
Ca2 Ca 0.37747(5) 0.74498(4) 0.40971(4) 0.0494(2) Uani 1 1 d . . .
Ca3 Ca 0.59378(6) 0.68468(5) 0.34271(5) 0.0673(3) Uani 1 1 d D . .
O1 O 0.32289(18) 0.98642(17) 0.81066(13) 0.0709(8) Uani 1 1 d . . .
O2 O 0.40207(18) 0.98117(17) 1.13173(17) 0.0673(8) Uani 1 1 d . . .
O3 O 0.39671(19) 1.27132(14) 1.14589(16) 0.0677(7) Uani 1 1 d . . .
O4 O 0.1661(2) 0.69625(19) 0.49583(18) 0.0907(10) Uani 1 1 d . . .
O5 O 0.29496(18) 0.72559(15) 0.48648(14) 0.0614(7) Uani 1 1 d . . .
O6 O 0.5312(3) 0.7654(3) 1.2939(2) 0.1171(14) Uani 1 1 d . . .
O7 O 0.4175(4) 0.7997(3) 1.3366(3) 0.1319(18) Uani 1 1 d . . .
O8 O 0.34976(18) 1.59989(14) 1.37150(15) 0.0632(7) Uani 1 1 d . . .
O9 O 0.45464(19) 1.63512(15) 1.33403(15) 0.0648(7) Uani 1 1 d . . .
O10 O 0.79568(15) 0.87832(18) 0.81849(13) 0.0624(7) Uani 1 1 d . . .
O11 O 1.01411(17) 0.8289(2) 1.10509(19) 0.0759(9) Uani 1 1 d . . .
O12 O 0.93319(18) 1.15114(16) 1.15425(18) 0.0747(8) Uani 1 1 d . . .
O13 O 0.4997(2) 0.77676(19) 0.50946(17) 0.0840(9) Uani 1 1 d . A .
O14 O 0.6164(2) 0.7603(2) 0.46798(18) 0.0929(10) Uani 1 1 d . . .
O15 O 1.1161(3) 0.6432(3) 1.3095(3) 0.1184(14) Uani 1 1 d . . .
O16 O 1.2423(3) 0.6977(2) 1.3215(2) 0.1120(14) Uani 1 1 d . . .
O17 O 1.1696(2) 1.47382(19) 1.2993(2) 0.0956(11) Uani 1 1 d . . .
O18 O 1.0788(3) 1.5064(2) 1.3657(2) 0.1080(12) Uani 1 1 d . . .
O19 O 0.2749(3) 0.5624(3) 0.4897(3) 0.1217(14) Uani 1 1 d DU . .
O21 O 0.6528(4) 0.5969(3) 0.3870(4) 0.162(2) Uani 1 1 d DU . .
O22 O 0.6013(4) 0.6048(3) 0.2219(3) 0.172(2) Uani 1 1 d D . .
H22A H 0.5950 0.6134 0.1821 0.206 Uiso 1 1 d RD A .
H22B H 0.6358 0.5696 0.2099 0.206 Uiso 1 1 d RD . .
O23 O 0.7298(3) 0.7435(4) 0.3556(3) 0.166(2) Uani 1 1 d D . .
H23A H 0.7425 0.7855 0.3528 0.200 Uiso 1 1 d RD A .
H23B H 0.7771 0.7247 0.3571 0.200 Uiso 1 1 d RD . .
N1 N 0.3008(7) 0.6146(4) 0.6203(5) 0.239(4) Uani 1 1 d DU . .
N3 N 0.7422(8) 0.6206(4) 0.5037(6) 0.253(4) Uani 1 1 d DU . .
C1 C 0.3283(2) 1.0479(2) 0.93914(18) 0.0497(8) Uani 1 1 d . . .
C2 C 0.3578(2) 1.0024(2) 0.9772(2) 0.0519(9) Uani 1 1 d . . .
C3 C 0.4210(2) 1.0368(2) 1.0482(2) 0.0502(8) Uani 1 1 d . . .
C4 C 0.4478(2) 1.1156(2) 1.08301(18) 0.0499(8) Uani 1 1 d . . .
C5 C 0.4144(2) 1.1613(2) 1.04475(19) 0.0486(8) Uani 1 1 d . . .
C6 C 0.3571(2) 1.1276(2) 0.97181(18) 0.0476(8) Uani 1 1 d . . .
C7 C 0.3249(3) 0.9185(2) 0.9439(3) 0.0779(13) Uani 1 1 d . . .
H7A H 0.2728 0.9112 0.9570 0.117 Uiso 1 1 calc R . .
H7B H 0.3676 0.8926 0.9635 0.117 Uiso 1 1 calc R . .
H7C H 0.3131 0.8978 0.8896 0.117 Uiso 1 1 calc R . .
C8 C 0.5117(3) 1.1547(3) 1.1607(2) 0.0695(11) Uani 1 1 d . . .
H8A H 0.5297 1.1168 1.1792 0.104 Uiso 1 1 calc R . .
H8B H 0.4849 1.1909 1.1950 0.104 Uiso 1 1 calc R . .
H8C H 0.5611 1.1812 1.1572 0.104 Uiso 1 1 calc R . .
C9 C 0.3267(3) 1.1751(3) 0.9284(2) 0.0712(12) Uani 1 1 d . . .
H9A H 0.2841 1.2042 0.9483 0.107 Uiso 1 1 calc R . .
H9B H 0.3018 1.1417 0.8757 0.107 Uiso 1 1 calc R . .
H9C H 0.3748 1.2096 0.9335 0.107 Uiso 1 1 calc R . .
C10 C 0.2681(3) 1.0091(3) 0.8613(2) 0.0613(10) Uani 1 1 d . . .
H10A H 0.2326 0.9644 0.8563 0.074 Uiso 1 1 calc R . .
H10B H 0.2307 1.0440 0.8502 0.074 Uiso 1 1 calc R . .
C11 C 0.2949(3) 0.9253(2) 0.7411(2) 0.0602(10) Uani 1 1 d . . .
C12 C 0.3556(3) 0.9113(2) 0.6994(2) 0.0626(10) Uani 1 1 d . . .
H12 H 0.4085 0.9430 0.7187 0.075 Uiso 1 1 calc R . .
C13 C 0.3356(3) 0.8498(2) 0.6293(2) 0.0611(10) Uani 1 1 d . . .
H13 H 0.3764 0.8395 0.6019 0.073 Uiso 1 1 calc R . .
C14 C 0.2586(3) 0.8041(2) 0.5993(2) 0.0612(10) Uani 1 1 d . . .
C15 C 0.1989(3) 0.8194(3) 0.6406(2) 0.0785(13) Uani 1 1 d . . .
H15 H 0.1454 0.7884 0.6201 0.094 Uiso 1 1 calc R . .
C16 C 0.2167(3) 0.8796(3) 0.7120(2) 0.0754(13) Uani 1 1 d . . .
H16 H 0.1760 0.8887 0.7395 0.091 Uiso 1 1 calc R A .
C17 C 0.2387(3) 0.7382(2) 0.5225(2) 0.0650(10) Uani 1 1 d . . .
C18 C 0.4575(3) 0.9873(2) 1.0873(2) 0.0621(11) Uani 1 1 d . . .
H18A H 0.4603 0.9367 1.0500 0.075 Uiso 1 1 calc R . .
H18B H 0.5154 1.0103 1.1197 0.075 Uiso 1 1 calc R . .
C19 C 0.4229(3) 0.9363(2) 1.1709(2) 0.0566(9) Uani 1 1 d . . .
C20 C 0.3684(3) 0.9345(3) 1.2150(3) 0.0767(13) Uani 1 1 d . . .
H20 H 0.3230 0.9633 1.2180 0.092 Uiso 1 1 calc R . .
C21 C 0.3837(4) 0.8887(3) 1.2540(3) 0.0855(15) Uani 1 1 d . . .
H21 H 0.3468 0.8862 1.2827 0.103 Uiso 1 1 calc R . .
C22 C 0.4495(3) 0.8475(3) 1.2525(2) 0.0710(12) Uani 1 1 d . . .
C23 C 0.5044(3) 0.8513(3) 1.2093(3) 0.0743(12) Uani 1 1 d . . .
H23 H 0.5509 0.8238 1.2080 0.089 Uiso 1 1 calc R . .
C24 C 0.4907(3) 0.8953(3) 1.1687(3) 0.0689(12) Uani 1 1 d . . .
H24 H 0.5274 0.8972 1.1397 0.083 Uiso 1 1 calc R . .
C25 C 0.4674(5) 0.8012(3) 1.2987(3) 0.0951(17) Uani 1 1 d . . .
C26 C 0.4394(3) 1.2466(2) 1.0861(2) 0.0602(10) Uani 1 1 d . . .
H26A H 0.5016 1.2597 1.1073 0.072 Uiso 1 1 calc R . .
H26B H 0.4209 1.2712 1.0519 0.072 Uiso 1 1 calc R . .
C27 C 0.4050(3) 1.3479(2) 1.1912(2) 0.0586(10) Uani 1 1 d . . .
C28 C 0.3602(3) 1.3670(2) 1.2455(2) 0.0652(10) Uani 1 1 d . . .
H28 H 0.3295 1.3284 1.2510 0.078 Uiso 1 1 calc R . .
C29 C 0.3611(3) 1.4430(2) 1.2915(2) 0.0630(10) Uani 1 1 d . . .
H29 H 0.3299 1.4552 1.3273 0.076 Uiso 1 1 calc R . .
C30 C 0.4069(3) 1.5014(2) 1.2857(2) 0.0576(9) Uani 1 1 d . . .
C31 C 0.4528(3) 1.4804(2) 1.2321(3) 0.0772(13) Uani 1 1 d . . .
H31 H 0.4854 1.5188 1.2278 0.093 Uiso 1 1 calc R . .
C32 C 0.4518(3) 1.4053(2) 1.1850(3) 0.0809(14) Uani 1 1 d . . .
H32 H 0.4826 1.3931 1.1490 0.097 Uiso 1 1 calc R . .
C33 C 0.4040(3) 1.5836(2) 1.3325(2) 0.0553(9) Uani 1 1 d . . .
C34 C 0.8272(2) 0.9178(2) 0.95331(19) 0.0472(8) Uani 1 1 d . . .
C35 C 0.8502(2) 0.8657(2) 0.9844(2) 0.0479(8) Uani 1 1 d . . .
C36 C 0.9055(2) 0.8924(2) 1.0585(2) 0.0510(8) Uani 1 1 d . . .
C37 C 0.9413(2) 0.9691(2) 1.0979(2) 0.0546(9) Uani 1 1 d . . .
C38 C 0.9243(2) 1.0196(2) 1.0625(2) 0.0508(8) Uani 1 1 d . . .
C39 C 0.8663(2) 0.9951(2) 0.9918(2) 0.0486(8) Uani 1 1 d . . .
C40 C 0.8169(3) 0.7816(2) 0.9397(3) 0.0677(11) Uani 1 1 d . . .
H40A H 0.8624 0.7522 0.9478 0.102 Uiso 1 1 calc R . .
H40B H 0.7974 0.7704 0.8867 0.102 Uiso 1 1 calc R . .
H40C H 0.7697 0.7682 0.9561 0.102 Uiso 1 1 calc R . .
C41 C 0.9968(3) 0.9994(3) 1.1791(2) 0.0824(14) Uani 1 1 d . . .
H41A H 0.9789 0.9695 1.2034 0.124 Uiso 1 1 calc R . .
H41B H 0.9905 1.0522 1.2058 0.124 Uiso 1 1 calc R . .
H41C H 1.0562 0.9957 1.1796 0.124 Uiso 1 1 calc R . .
C42 C 0.8454(3) 1.0507(3) 0.9550(3) 0.0684(11) Uani 1 1 d . . .
H42A H 0.8423 1.1001 0.9930 0.103 Uiso 1 1 calc R . .
H42B H 0.7908 1.0315 0.9170 0.103 Uiso 1 1 calc R . .
H42C H 0.8898 1.0558 0.9319 0.103 Uiso 1 1 calc R . .
C43 C 0.7570(2) 0.8931(2) 0.87957(19) 0.0540(9) Uani 1 1 d . . .
H43A H 0.7208 0.8469 0.8705 0.065 Uiso 1 1 calc R . .
H43B H 0.7210 0.9333 0.8825 0.065 Uiso 1 1 calc R . .
C44 C 0.7393(2) 0.8556(2) 0.74762(19) 0.0521(8) Uani 1 1 d . . .
C45 C 0.7761(3) 0.8418(3) 0.6889(2) 0.0840(15) Uani 1 1 d . . .
H45 H 0.8359 0.8486 0.6987 0.101 Uiso 1 1 calc R . .
C46 C 0.7246(3) 0.8179(3) 0.6159(2) 0.0821(14) Uani 1 1 d . . .
H46 H 0.7503 0.8086 0.5766 0.098 Uiso 1 1 calc R . .
C47 C 0.6357(3) 0.8074(2) 0.5995(2) 0.0601(10) Uani 1 1 d . . .
C48 C 0.6006(3) 0.8239(3) 0.6588(2) 0.0748(12) Uani 1 1 d . . .
H48 H 0.5408 0.8195 0.6495 0.090 Uiso 1 1 calc R . .
C49 C 0.6517(3) 0.8473(3) 0.7327(2) 0.0723(12) Uani 1 1 d . . .
H49 H 0.6261 0.8572 0.7721 0.087 Uiso 1 1 calc R A .
C50 C 0.5784(4) 0.7798(2) 0.5195(2) 0.0729(12) Uani 1 1 d . A .
C51 C 0.9250(2) 0.8381(3) 1.0955(3) 0.0663(11) Uani 1 1 d . . .
H51A H 0.9128 0.8585 1.1445 0.080 Uiso 1 1 calc R . .
H51B H 0.8890 0.7887 1.0641 0.080 Uiso 1 1 calc R . .
C52 C 1.0474(3) 0.7927(3) 1.1507(3) 0.0730(12) Uani 1 1 d . . .
C53 C 1.1354(3) 0.8008(3) 1.1763(3) 0.0863(14) Uani 1 1 d . . .
H53 H 1.1705 0.8298 1.1630 0.104 Uiso 1 1 calc R . .
C54 C 1.1715(3) 0.7648(3) 1.2227(3) 0.0876(15) Uani 1 1 d . . .
H54 H 1.2314 0.7702 1.2398 0.105 Uiso 1 1 calc R . .
C55 C 1.1226(3) 0.7218(3) 1.2441(3) 0.0750(12) Uani 1 1 d . . .
C56 C 1.0365(4) 0.7149(4) 1.2172(4) 0.109(2) Uani 1 1 d . . .
H56 H 1.0019 0.6861 1.2311 0.131 Uiso 1 1 calc R . .
C57 C 0.9964(3) 0.7477(4) 1.1706(4) 0.106(2) Uani 1 1 d . . .
H57 H 0.9365 0.7401 1.1525 0.127 Uiso 1 1 calc R . .
C58 C 1.1621(4) 0.6837(3) 1.2955(3) 0.0843(15) Uani 1 1 d . . .
C59 C 0.9748(3) 1.0999(2) 1.1013(2) 0.0655(11) Uani 1 1 d . . .
H59A H 1.0331 1.0985 1.1281 0.079 Uiso 1 1 calc R . .
H59B H 0.9785 1.1189 1.0635 0.079 Uiso 1 1 calc R . .
C60 C 0.9765(3) 1.2249(2) 1.1936(3) 0.0732(12) Uani 1 1 d . . .
C61 C 1.0506(3) 1.2491(3) 1.1823(4) 0.1013(19) Uani 1 1 d . . .
H61 H 1.0746 1.2147 1.1468 0.122 Uiso 1 1 calc R . .
C62 C 1.0903(4) 1.3248(3) 1.2235(4) 0.1037(19) Uani 1 1 d . . .
H62 H 1.1412 1.3401 1.2155 0.124 Uiso 1 1 calc R . .
C63 C 1.0574(3) 1.3759(3) 1.2740(3) 0.0747(12) Uani 1 1 d . . .
C64 C 0.9866(5) 1.3506(3) 1.2892(4) 0.121(2) Uani 1 1 d . . .
H64 H 0.9651 1.3848 1.3270 0.145 Uiso 1 1 calc R . .
C65 C 0.9461(4) 1.2752(3) 1.2495(4) 0.117(2) Uani 1 1 d . . .
H65 H 0.8984 1.2590 1.2610 0.140 Uiso 1 1 calc R . .
C66 C 1.1053(4) 1.4585(3) 1.3173(3) 0.0767(12) Uani 1 1 d . . .
C67 C 0.4280(6) 0.6299(7) 0.5657(7) 0.264(5) Uani 1 1 d DU . .
H67A H 0.4625 0.6569 0.6173 0.396 Uiso 1 1 calc RD A .
H67B H 0.4261 0.6632 0.5400 0.396 Uiso 1 1 calc R . .
H67C H 0.4529 0.5853 0.5404 0.396 Uiso 1 1 calc R . .
C68 C 0.3388(7) 0.6055(4) 0.5646(6) 0.202(3) Uani 1 1 d DU . .
C69 C 0.2100(7) 0.5836(8) 0.5940(8) 0.259(5) Uani 1 1 d DU . .
H69A H 0.1919 0.5609 0.5395 0.389 Uiso 1 1 calc R . .
H69B H 0.1770 0.6242 0.6131 0.389 Uiso 1 1 calc R . .
H69C H 0.2009 0.5452 0.6121 0.389 Uiso 1 1 calc R . .
C70 C 0.3499(10) 0.6521(9) 0.6976(5) 0.313(7) Uani 1 1 d DU . .
H70A H 0.4085 0.6669 0.7003 0.469 Uiso 1 1 calc RD . .
H70B H 0.3488 0.6176 0.7217 0.469 Uiso 1 1 calc R . .
H70C H 0.3256 0.6970 0.7231 0.469 Uiso 1 1 calc R . .
C71 C 0.4472(11) 0.9733(10) 0.5659(9) 0.107(4) Uani 0.50 1 d PDU A 2
H71A H 0.4704 0.9328 0.5779 0.160 Uiso 0.50 1 calc PR A 2
H71B H 0.4327 1.0101 0.6092 0.160 Uiso 0.50 1 calc PR A 2
H71C H 0.4895 0.9983 0.5528 0.160 Uiso 0.50 1 calc PR A 2
C72 C 0.3676(7) 0.9402(5) 0.5000(6) 0.084(2) Uani 0.50 1 d PDU A 2
O20 O 0.3442(17) 0.8701(12) 0.4720(13) 0.090(3) Uani 0.50 1 d PDU A 2
N2 N 0.3202(7) 0.9838(4) 0.4700(5) 0.107(3) Uani 0.50 1 d PDU A 2
C73 C 0.2457(11) 0.9515(10) 0.4048(9) 0.123(5) Uani 0.50 1 d PDU A 2
H73A H 0.2368 0.8966 0.3869 0.185 Uiso 0.50 1 calc PR A 2
H73B H 0.2549 0.9648 0.3652 0.185 Uiso 0.50 1 calc PR A 2
H73C H 0.1956 0.9718 0.4188 0.185 Uiso 0.50 1 calc PR A 2
C74 C 0.3382(17) 1.0663(6) 0.4991(12) 0.164(7) Uani 0.50 1 d PDU A 2
H74A H 0.3877 1.0851 0.5427 0.246 Uiso 0.50 1 calc PR A 2
H74B H 0.2892 1.0886 0.5134 0.246 Uiso 0.50 1 calc PR A 2
H74C H 0.3498 1.0802 0.4606 0.246 Uiso 0.50 1 calc PR A 2
C71' C 0.2584(18) 0.9321(15) 0.4072(15) 0.175(9) Uani 0.50 1 d PDU A 1
H71D H 0.2330 0.8803 0.3724 0.262 Uiso 0.50 1 calc PR A 1
H71E H 0.2769 0.9585 0.3800 0.262 Uiso 0.50 1 calc PR A 1
H71F H 0.2164 0.9584 0.4309 0.262 Uiso 0.50 1 calc PR A 1
C72' C 0.3284(11) 0.9308(8) 0.4620(8) 0.124(4) Uani 0.50 1 d PDU A 1
O20' O 0.344(2) 0.8685(18) 0.4573(16) 0.132(6) Uani 0.50 1 d PDU A 1
N2' N 0.3777(9) 0.9938(6) 0.5176(8) 0.138(4) Uani 0.50 1 d PDU A 1
C73' C 0.4511(15) 0.9961(15) 0.5776(12) 0.170(9) Uani 0.50 1 d PDU A 1
H73D H 0.4572 0.9448 0.5728 0.256 Uiso 0.50 1 calc PR A 1
H73E H 0.4419 1.0262 0.6261 0.256 Uiso 0.50 1 calc PR A 1
H73F H 0.5026 1.0190 0.5736 0.256 Uiso 0.50 1 calc PR A 1
C74' C 0.3695(18) 1.0732(7) 0.5309(14) 0.171(7) Uani 0.50 1 d PDU A 1
H74D H 0.3238 1.0747 0.4907 0.256 Uiso 0.50 1 calc PR A 1
H74E H 0.4228 1.0984 0.5322 0.256 Uiso 0.50 1 calc PR A 1
H74F H 0.3566 1.0992 0.5786 0.256 Uiso 0.50 1 calc PR A 1
C75 C 0.5836(8) 0.5769(6) 0.4823(7) 0.228(4) Uani 1 1 d DU . .
H75A H 0.6000 0.5813 0.5335 0.342 Uiso 1 1 calc RD A .
H75B H 0.5587 0.5248 0.4482 0.342 Uiso 1 1 calc R . .
H75C H 0.5419 0.6107 0.4778 0.342 Uiso 1 1 calc R . .
C76 C 0.6585(8) 0.5978(4) 0.4634(6) 0.210(3) Uani 1 1 d DU A .
C77 C 0.8108(8) 0.6427(8) 0.4768(10) 0.303(6) Uani 1 1 d DU A .
H77A H 0.7871 0.6388 0.4263 0.454 Uiso 1 1 calc R . .
H77B H 0.8538 0.6091 0.4765 0.454 Uiso 1 1 calc R . .
H77C H 0.8368 0.6948 0.5099 0.454 Uiso 1 1 calc R . .
C78 C 0.7772(9) 0.6264(7) 0.5805(7) 0.310(7) Uani 1 1 d DU A .
H78A H 0.7315 0.6121 0.5979 0.465 Uiso 1 1 calc RD . .
H78B H 0.8033 0.6784 0.6138 0.465 Uiso 1 1 calc R . .
H78C H 0.8199 0.5926 0.5806 0.465 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O17 2.335(3) 1_444 ?
Ca1 O15 2.366(4) 1_454 ?
Ca1 O19 2.378(4) . ?
Ca1 O8 2.379(3) 1_544 ?
Ca1 O4 2.442(3) . ?
Ca1 O5 2.478(3) . ?
Ca1 O18 2.539(4) 1_444 ?
Ca1 C66 2.776(5) 1_444 ?
Ca1 C17 2.806(4) . ?
Ca1 O16 2.834(5) 1_454 ?
Ca1 C58 2.932(6) 1_454 ?
Ca1 Ca2 3.6468(11) . ?
Ca2 O7 2.292(4) 1_554 ?
Ca2 O13 2.300(3) . ?
Ca2 O20' 2.31(3) . ?
Ca2 O16 2.329(4) 1_454 ?
Ca2 O20 2.37(2) . ?
Ca2 O5 2.375(3) . ?
Ca2 O8 2.561(3) 1_544 ?
Ca2 O9 2.608(3) 1_544 ?
Ca2 C33 2.953(4) 1_544 ?
Ca2 Ca3 4.0675(12) . ?
Ca3 O14 2.265(3) . ?
Ca3 O6 2.274(4) 1_554 ?
Ca3 O21 2.321(4) . ?
Ca3 O22 2.321(4) . ?
Ca3 O23 2.338(5) . ?
Ca3 O9 2.344(3) 1_544 ?
O1 C11 1.368(4) . ?
O1 C10 1.447(4) . ?
O2 C19 1.372(4) . ?
O2 C18 1.432(4) . ?
O3 C27 1.363(4) . ?
O3 C26 1.446(4) . ?
O4 C17 1.263(5) . ?
O5 C17 1.260(5) . ?
O6 C25 1.258(7) . ?
O6 Ca3 2.274(4) 1_556 ?
O7 C25 1.234(7) . ?
O7 Ca2 2.292(4) 1_556 ?
O8 C33 1.272(4) . ?
O8 Ca1 2.379(3) 1_566 ?
O8 Ca2 2.561(3) 1_566 ?
O9 C33 1.244(5) . ?
O9 Ca3 2.344(3) 1_566 ?
O9 Ca2 2.608(3) 1_566 ?
O10 C44 1.372(4) . ?
O10 C43 1.434(4) . ?
O11 C52 1.372(5) . ?
O11 C51 1.429(4) . ?
O12 C60 1.374(5) . ?
O12 C59 1.445(5) . ?
O13 C50 1.232(6) . ?
O14 C50 1.258(6) . ?
O15 C58 1.208(7) . ?
O15 Ca1 2.366(4) 1_656 ?
O16 C58 1.248(6) . ?
O16 Ca2 2.329(4) 1_656 ?
O16 Ca1 2.834(5) 1_656 ?
O17 C66 1.236(6) . ?
O17 Ca1 2.335(3) 1_666 ?
O18 C66 1.215(5) . ?
O18 Ca1 2.539(4) 1_666 ?
O19 C68 1.484(11) . ?
O21 C76 1.498(12) . ?
O22 H22A 0.8570 . ?
O22 H22B 0.8831 . ?
O23 H23A 0.8484 . ?
O23 H23B 0.8517 . ?
N1 C68 1.3490(11) . ?
N1 C70 1.421(7) . ?
N1 C69 1.447(7) . ?
N3 C76 1.3490(11) . ?
N3 C77 1.456(7) . ?
N3 C78 1.458(7) . ?
C1 C2 1.392(5) . ?
C1 C6 1.409(5) . ?
C1 C10 1.489(5) . ?
C2 C3 1.415(5) . ?
C2 C7 1.492(6) . ?
C3 C4 1.388(5) . ?
C3 C18 1.499(5) . ?
C4 C5 1.413(5) . ?
C4 C8 1.512(5) . ?
C5 C6 1.399(5) . ?
C5 C26 1.495(5) . ?
C6 C9 1.506(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C16 1.365(6) . ?
C11 C12 1.396(5) . ?
C12 C13 1.378(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.349(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.378(5) . ?
C14 C17 1.498(5) . ?
C15 C16 1.385(6) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C24 1.366(5) . ?
C19 C20 1.392(5) . ?
C20 C21 1.377(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.342(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.394(6) . ?
C22 C25 1.501(6) . ?
C23 C24 1.371(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C32 1.373(6) . ?
C27 C28 1.380(5) . ?
C28 C29 1.376(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.375(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.383(5) . ?
C30 C33 1.486(5) . ?
C31 C32 1.368(6) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 Ca2 2.953(4) 1_566 ?
C34 C35 1.385(5) . ?
C34 C39 1.407(5) . ?
C34 C43 1.511(5) . ?
C35 C36 1.406(5) . ?
C35 C40 1.499(5) . ?
C36 C37 1.384(5) . ?
C36 C51 1.498(5) . ?
C37 C38 1.405(5) . ?
C37 C41 1.511(5) . ?
C38 C39 1.376(5) . ?
C38 C59 1.514(5) . ?
C39 C42 1.520(5) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C49 1.362(5) . ?
C44 C45 1.375(5) . ?
C45 C46 1.374(6) . ?
C45 H45 0.9300 . ?
C46 C47 1.381(6) . ?
C46 H46 0.9300 . ?
C47 C48 1.363(6) . ?
C47 C50 1.507(5) . ?
C48 C49 1.387(6) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.367(6) . ?
C52 C57 1.399(7) . ?
C53 C54 1.395(7) . ?
C53 H53 0.9300 . ?
C54 C55 1.369(7) . ?
C54 H54 0.9300 . ?
C55 C56 1.344(7) . ?
C55 C58 1.517(7) . ?
C56 C57 1.370(7) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C58 Ca1 2.932(6) 1_656 ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 C65 1.360(6) . ?
C60 C61 1.366(7) . ?
C61 C62 1.386(7) . ?
C61 H61 0.9300 . ?
C62 C63 1.329(7) . ?
C62 H62 0.9300 . ?
C63 C64 1.368(8) . ?
C63 C66 1.534(7) . ?
C64 C65 1.384(8) . ?
C64 H64 0.9300 . ?
C65 H65 0.9300 . ?
C66 Ca1 2.776(5) 1_666 ?
C67 C68 1.488(12) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 C72 1.501(14) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 O20 1.23(2) . ?
C72 N2 1.363(13) . ?
N2 C74 1.440(8) . ?
N2 C73 1.442(8) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C71' C72' 1.38(3) . ?
C71' H71D 0.9600 . ?
C71' H71E 0.9600 . ?
C71' H71F 0.9600 . ?
C72' O20' 1.20(3) . ?
C72' N2' 1.328(16) . ?
N2' C74' 1.452(8) . ?
N2' C73' 1.453(8) . ?
C73' H73D 0.9600 . ?
C73' H73E 0.9600 . ?
C73' H73F 0.9600 . ?
C74' H74D 0.9600 . ?
C74' H74E 0.9600 . ?
C74' H74F 0.9600 . ?
C75 C76 1.437(12) . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O17 Ca1 O15 89.92(16) 1_444 1_454 ?
O17 Ca1 O19 93.50(16) 1_444 . ?
O15 Ca1 O19 165.03(18) 1_454 . ?
O17 Ca1 O8 89.87(11) 1_444 1_544 ?
O15 Ca1 O8 110.41(15) 1_454 1_544 ?
O19 Ca1 O8 84.19(14) . 1_544 ?
O17 Ca1 O4 141.73(13) 1_444 . ?
O15 Ca1 O4 87.30(16) 1_454 . ?
O19 Ca1 O4 81.00(15) . . ?
O8 Ca1 O4 126.68(10) 1_544 . ?
O17 Ca1 O5 163.40(12) 1_444 . ?
O15 Ca1 O5 99.44(14) 1_454 . ?
O19 Ca1 O5 81.00(13) . . ?
O8 Ca1 O5 74.06(9) 1_544 . ?
O4 Ca1 O5 53.17(10) . . ?
O17 Ca1 O18 52.10(12) 1_444 1_444 ?
O15 Ca1 O18 85.04(17) 1_454 1_444 ?
O19 Ca1 O18 85.58(16) . 1_444 ?
O8 Ca1 O18 139.79(11) 1_544 1_444 ?
O4 Ca1 O18 89.64(12) . 1_444 ?
O5 Ca1 O18 141.89(11) . 1_444 ?
O17 Ca1 C66 26.22(12) 1_444 1_444 ?
O15 Ca1 C66 88.43(16) 1_454 1_444 ?
O19 Ca1 C66 88.22(16) . 1_444 ?
O8 Ca1 C66 114.86(13) 1_544 1_444 ?
O4 Ca1 C66 115.51(14) . 1_444 ?
O5 Ca1 C66 165.37(13) . 1_444 ?
O18 Ca1 C66 25.94(13) 1_444 1_444 ?
O17 Ca1 C17 165.78(14) 1_444 . ?
O15 Ca1 C17 96.07(15) 1_454 . ?
O19 Ca1 C17 77.54(15) . . ?
O8 Ca1 C17 100.03(12) 1_544 . ?
O4 Ca1 C17 26.71(11) . . ?
O5 Ca1 C17 26.66(10) . . ?
O18 Ca1 C17 115.46(13) 1_444 . ?
C66 Ca1 C17 140.74(15) 1_444 . ?
O17 Ca1 O16 109.13(13) 1_444 1_454 ?
O15 Ca1 O16 48.29(15) 1_454 1_454 ?
O19 Ca1 O16 142.34(14) . 1_454 ?
O8 Ca1 O16 66.72(10) 1_544 1_454 ?
O4 Ca1 O16 97.15(12) . 1_454 ?
O5 Ca1 O16 68.70(10) . 1_454 ?
O18 Ca1 O16 132.08(13) 1_444 1_454 ?
C66 Ca1 O16 124.91(13) 1_444 1_454 ?
C17 Ca1 O16 84.31(12) . 1_454 ?
O17 Ca1 C58 99.92(15) 1_444 1_454 ?
O15 Ca1 C58 23.37(15) 1_454 1_454 ?
O19 Ca1 C58 165.04(17) . 1_454 ?
O8 Ca1 C58 89.22(14) 1_544 1_454 ?
O4 Ca1 C58 92.33(14) . 1_454 ?
O5 Ca1 C58 84.28(13) . 1_454 ?
O18 Ca1 C58 107.88(17) 1_444 1_454 ?
C66 Ca1 C58 106.74(16) 1_444 1_454 ?
C17 Ca1 C58 90.47(13) . 1_454 ?
O16 Ca1 C58 24.92(14) 1_454 1_454 ?
O17 Ca1 Ca2 127.89(10) 1_444 . ?
O15 Ca1 Ca2 86.52(14) 1_454 . ?
O19 Ca1 Ca2 102.69(12) . . ?
O8 Ca1 Ca2 44.39(6) 1_544 . ?
O4 Ca1 Ca2 90.04(8) . . ?
O5 Ca1 Ca2 40.24(6) . . ?
O18 Ca1 Ca2 171.56(11) 1_444 . ?
C66 Ca1 Ca2 153.68(12) 1_444 . ?
C17 Ca1 Ca2 65.55(10) . . ?
O16 Ca1 Ca2 39.68(8) 1_454 . ?
C58 Ca1 Ca2 63.71(13) 1_454 . ?
O7 Ca2 O13 102.84(18) 1_554 . ?
O7 Ca2 O20' 75.3(7) 1_554 . ?
O13 Ca2 O20' 91.9(9) . . ?
O7 Ca2 O16 89.7(2) 1_554 1_454 ?
O13 Ca2 O16 167.43(15) . 1_454 ?
O20' Ca2 O16 92.2(9) . 1_454 ?
O7 Ca2 O20 81.5(6) 1_554 . ?
O13 Ca2 O20 87.8(7) . . ?
O20' Ca2 O20 6.7(13) . . ?
O16 Ca2 O20 95.1(7) 1_454 . ?
O7 Ca2 O5 156.05(14) 1_554 . ?
O13 Ca2 O5 89.05(12) . . ?
O20' Ca2 O5 83.7(7) . . ?
O16 Ca2 O5 79.61(14) 1_454 . ?
O20 Ca2 O5 78.2(6) . . ?
O7 Ca2 O8 124.57(13) 1_554 1_544 ?
O13 Ca2 O8 99.22(11) . 1_544 ?
O20' Ca2 O8 153.5(8) . 1_544 ?
O16 Ca2 O8 72.33(12) 1_454 1_544 ?
O20 Ca2 O8 149.8(6) . 1_544 ?
O5 Ca2 O8 72.60(9) . 1_544 ?
O7 Ca2 O9 81.46(13) 1_554 1_544 ?
O13 Ca2 O9 85.97(11) . 1_544 ?
O20' Ca2 O9 155.6(8) . 1_544 ?
O16 Ca2 O9 95.08(11) 1_454 1_544 ?
O20 Ca2 O9 160.1(6) . 1_544 ?
O5 Ca2 O9 120.53(9) . 1_544 ?
O8 Ca2 O9 50.12(9) 1_544 1_544 ?
O7 Ca2 C33 102.06(14) 1_554 1_544 ?
O13 Ca2 C33 94.83(11) . 1_544 ?
O20' Ca2 C33 173.2(9) . 1_544 ?
O16 Ca2 C33 81.42(12) 1_454 1_544 ?
O20 Ca2 C33 174.9(6) . 1_544 ?
O5 Ca2 C33 97.49(11) . 1_544 ?
O8 Ca2 C33 25.42(9) 1_544 1_544 ?
O9 Ca2 C33 24.87(10) 1_544 1_544 ?
O7 Ca2 Ca1 138.77(15) 1_554 . ?
O13 Ca2 Ca1 116.58(10) . . ?
O20' Ca2 Ca1 113.1(8) . . ?
O16 Ca2 Ca1 50.99(12) 1_454 . ?
O20 Ca2 Ca1 110.3(6) . . ?
O5 Ca2 Ca1 42.37(6) . . ?
O8 Ca2 Ca1 40.53(6) 1_544 . ?
O9 Ca2 Ca1 89.36(7) 1_544 . ?
C33 Ca2 Ca1 64.63(9) 1_544 . ?
O7 Ca2 Ca3 63.18(13) 1_554 . ?
O13 Ca2 Ca3 66.65(9) . . ?
O20' Ca2 Ca3 125.6(8) . . ?
O16 Ca2 Ca3 119.64(10) 1_454 . ?
O20 Ca2 Ca3 128.3(6) . . ?
O5 Ca2 Ca3 140.55(7) . . ?
O8 Ca2 Ca3 80.90(6) 1_544 . ?
O9 Ca2 Ca3 32.71(7) 1_544 . ?
C33 Ca2 Ca3 56.82(9) 1_544 . ?
Ca1 Ca2 Ca3 121.27(2) . . ?
O14 Ca3 O6 99.16(16) . 1_554 ?
O14 Ca3 O21 83.3(2) . . ?
O6 Ca3 O21 177.0(2) 1_554 . ?
O14 Ca3 O22 167.8(2) . . ?
O6 Ca3 O22 88.5(2) 1_554 . ?
O21 Ca3 O22 89.3(2) . . ?
O14 Ca3 O23 86.21(19) . . ?
O6 Ca3 O23 89.4(2) 1_554 . ?
O21 Ca3 O23 92.5(2) . . ?
O22 Ca3 O23 84.5(2) . . ?
O14 Ca3 O9 91.14(12) . 1_544 ?
O6 Ca3 O9 87.58(14) 1_554 1_544 ?
O21 Ca3 O9 90.64(17) . 1_544 ?
O22 Ca3 O9 98.63(17) . 1_544 ?
O23 Ca3 O9 175.65(17) . 1_544 ?
O14 Ca3 Ca2 64.60(10) . . ?
O6 Ca3 Ca2 68.76(12) 1_554 . ?
O21 Ca3 Ca2 111.04(15) . . ?
O22 Ca3 Ca2 127.35(17) . . ?
O23 Ca3 Ca2 138.75(15) . . ?
O9 Ca3 Ca2 36.96(6) 1_544 . ?
C11 O1 C10 120.9(3) . . ?
C19 O2 C18 117.4(3) . . ?
C27 O3 C26 119.2(3) . . ?
C17 O4 Ca1 92.9(2) . . ?
C17 O5 Ca2 156.2(3) . . ?
C17 O5 Ca1 91.4(2) . . ?
Ca2 O5 Ca1 97.39(9) . . ?
C25 O6 Ca3 136.4(4) . 1_556 ?
C25 O7 Ca2 146.2(4) . 1_556 ?
C33 O8 Ca1 155.6(2) . 1_566 ?
C33 O8 Ca2 94.8(2) . 1_566 ?
Ca1 O8 Ca2 95.08(8) 1_566 1_566 ?
C33 O9 Ca3 150.5(3) . 1_566 ?
C33 O9 Ca2 93.3(2) . 1_566 ?
Ca3 O9 Ca2 110.33(10) 1_566 1_566 ?
C44 O10 C43 115.8(3) . . ?
C52 O11 C51 116.7(3) . . ?
C60 O12 C59 113.9(3) . . ?
C50 O13 Ca2 138.1(3) . . ?
C50 O14 Ca3 141.4(3) . . ?
C58 O15 Ca1 105.6(4) . 1_656 ?
C58 O16 Ca2 159.5(4) . 1_656 ?
C58 O16 Ca1 81.9(4) . 1_656 ?
Ca2 O16 Ca1 89.33(11) 1_656 1_656 ?
C66 O17 Ca1 97.2(3) . 1_666 ?
C66 O18 Ca1 88.0(3) . 1_666 ?
C68 O19 Ca1 131.4(3) . . ?
C76 O21 Ca3 126.1(4) . . ?
Ca3 O22 H22A 130.2 . . ?
Ca3 O22 H22B 127.3 . . ?
H22A O22 H22B 96.0 . . ?
Ca3 O23 H23A 128.3 . . ?
Ca3 O23 H23B 128.2 . . ?
H23A O23 H23B 102.9 . . ?
C68 N1 C70 120.0(8) . . ?
C68 N1 C69 114.8(7) . . ?
C70 N1 C69 125.3(12) . . ?
C76 N3 C77 125.0(8) . . ?
C76 N3 C78 124.9(8) . . ?
C77 N3 C78 110.1(13) . . ?
C2 C1 C6 121.1(3) . . ?
C2 C1 C10 117.9(3) . . ?
C6 C1 C10 120.9(3) . . ?
C1 C2 C3 118.9(3) . . ?
C1 C2 C7 121.2(4) . . ?
C3 C2 C7 119.9(4) . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 C18 119.8(4) . . ?
C2 C3 C18 119.3(4) . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 C8 122.2(3) . . ?
C5 C4 C8 118.6(4) . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 C26 121.3(3) . . ?
C4 C5 C26 117.8(3) . . ?
C5 C6 C1 118.8(3) . . ?
C5 C6 C9 121.0(4) . . ?
C1 C6 C9 120.2(3) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1 C10 C1 105.4(3) . . ?
O1 C10 H10A 110.7 . . ?
C1 C10 H10A 110.7 . . ?
O1 C10 H10B 110.7 . . ?
C1 C10 H10B 110.7 . . ?
H10A C10 H10B 108.8 . . ?
C16 C11 O1 126.2(3) . . ?
C16 C11 C12 120.3(3) . . ?
O1 C11 C12 113.5(3) . . ?
C13 C12 C11 118.8(4) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C14 C13 C12 121.8(4) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C13 C14 C15 118.6(4) . . ?
C13 C14 C17 120.5(4) . . ?
C15 C14 C17 120.9(4) . . ?
C14 C15 C16 121.6(4) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C11 C16 C15 118.8(4) . . ?
C11 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
O5 C17 O4 121.6(3) . . ?
O5 C17 C14 119.2(4) . . ?
O4 C17 C14 119.1(4) . . ?
O5 C17 Ca1 61.99(19) . . ?
O4 C17 Ca1 60.3(2) . . ?
C14 C17 Ca1 170.8(3) . . ?
O2 C18 C3 108.0(3) . . ?
O2 C18 H18A 110.1 . . ?
C3 C18 H18A 110.1 . . ?
O2 C18 H18B 110.1 . . ?
C3 C18 H18B 110.1 . . ?
H18A C18 H18B 108.4 . . ?
C24 C19 O2 124.9(3) . . ?
C24 C19 C20 120.3(3) . . ?
O2 C19 C20 114.9(3) . . ?
C21 C20 C19 118.1(4) . . ?
C21 C20 H20 121.0 . . ?
C19 C20 H20 121.0 . . ?
C22 C21 C20 122.9(4) . . ?
C22 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
C21 C22 C23 118.2(4) . . ?
C21 C22 C25 121.7(5) . . ?
C23 C22 C25 120.0(5) . . ?
C24 C23 C22 120.8(4) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C19 C24 C23 119.8(4) . . ?
C19 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
O7 C25 O6 125.3(5) . . ?
O7 C25 C22 118.0(6) . . ?
O6 C25 C22 116.7(5) . . ?
O3 C26 C5 106.2(3) . . ?
O3 C26 H26A 110.5 . . ?
C5 C26 H26A 110.5 . . ?
O3 C26 H26B 110.5 . . ?
C5 C26 H26B 110.5 . . ?
H26A C26 H26B 108.7 . . ?
O3 C27 C32 125.0(3) . . ?
O3 C27 C28 115.6(3) . . ?
C32 C27 C28 119.4(3) . . ?
C29 C28 C27 120.0(4) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C28 121.6(4) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C29 C30 C31 117.2(3) . . ?
C29 C30 C33 121.6(3) . . ?
C31 C30 C33 121.2(4) . . ?
C32 C31 C30 122.1(4) . . ?
C32 C31 H31 118.9 . . ?
C30 C31 H31 118.9 . . ?
C31 C32 C27 119.7(4) . . ?
C31 C32 H32 120.1 . . ?
C27 C32 H32 120.1 . . ?
O9 C33 O8 121.0(3) . . ?
O9 C33 C30 120.3(4) . . ?
O8 C33 C30 118.7(4) . . ?
O9 C33 Ca2 61.86(19) . 1_566 ?
O8 C33 Ca2 59.80(18) . 1_566 ?
C30 C33 Ca2 172.4(3) . 1_566 ?
C35 C34 C39 120.3(3) . . ?
C35 C34 C43 120.4(3) . . ?
C39 C34 C43 119.3(3) . . ?
C34 C35 C36 119.4(3) . . ?
C34 C35 C40 120.6(3) . . ?
C36 C35 C40 120.0(3) . . ?
C37 C36 C35 120.3(3) . . ?
C37 C36 C51 119.6(3) . . ?
C35 C36 C51 120.1(4) . . ?
C36 C37 C38 119.5(3) . . ?
C36 C37 C41 120.7(4) . . ?
C38 C37 C41 119.8(4) . . ?
C39 C38 C37 120.5(3) . . ?
C39 C38 C59 120.6(3) . . ?
C37 C38 C59 118.8(3) . . ?
C38 C39 C34 119.6(3) . . ?
C38 C39 C42 120.4(4) . . ?
C34 C39 C42 120.0(3) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O10 C43 C34 109.3(3) . . ?
O10 C43 H43A 109.8 . . ?
C34 C43 H43A 109.8 . . ?
O10 C43 H43B 109.8 . . ?
C34 C43 H43B 109.8 . . ?
H43A C43 H43B 108.3 . . ?
C49 C44 O10 124.7(3) . . ?
C49 C44 C45 119.3(3) . . ?
O10 C44 C45 116.1(3) . . ?
C46 C45 C44 120.1(4) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C47 121.4(4) . . ?
C45 C46 H46 119.3 . . ?
C47 C46 H46 119.3 . . ?
C48 C47 C46 117.5(4) . . ?
C48 C47 C50 120.5(4) . . ?
C46 C47 C50 122.0(4) . . ?
C47 C48 C49 121.7(4) . . ?
C47 C48 H48 119.2 . . ?
C49 C48 H48 119.2 . . ?
C44 C49 C48 120.0(4) . . ?
C44 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
O13 C50 O14 125.6(4) . . ?
O13 C50 C47 118.6(4) . . ?
O14 C50 C47 115.8(4) . . ?
O11 C51 C36 108.8(3) . . ?
O11 C51 H51A 109.9 . . ?
C36 C51 H51A 109.9 . . ?
O11 C51 H51B 109.9 . . ?
C36 C51 H51B 109.9 . . ?
H51A C51 H51B 108.3 . . ?
C53 C52 O11 117.2(4) . . ?
C53 C52 C57 119.3(4) . . ?
O11 C52 C57 123.5(4) . . ?
C52 C53 C54 118.8(5) . . ?
C52 C53 H53 120.6 . . ?
C54 C53 H53 120.6 . . ?
C55 C54 C53 122.8(4) . . ?
C55 C54 H54 118.6 . . ?
C53 C54 H54 118.6 . . ?
C56 C55 C54 116.4(4) . . ?
C56 C55 C58 120.9(5) . . ?
C54 C55 C58 122.7(5) . . ?
C55 C56 C57 124.1(5) . . ?
C55 C56 H56 117.9 . . ?
C57 C56 H56 117.9 . . ?
C56 C57 C52 118.6(5) . . ?
C56 C57 H57 120.7 . . ?
C52 C57 H57 120.7 . . ?
O15 C58 O16 124.1(5) . . ?
O15 C58 C55 119.9(5) . . ?
O16 C58 C55 116.0(6) . . ?
O15 C58 Ca1 51.0(3) . 1_656 ?
O16 C58 Ca1 73.1(3) . 1_656 ?
C55 C58 Ca1 170.9(4) . 1_656 ?
O12 C59 C38 110.3(3) . . ?
O12 C59 H59A 109.6 . . ?
C38 C59 H59A 109.6 . . ?
O12 C59 H59B 109.6 . . ?
C38 C59 H59B 109.6 . . ?
H59A C59 H59B 108.1 . . ?
C65 C60 C61 118.4(5) . . ?
C65 C60 O12 117.9(4) . . ?
C61 C60 O12 123.6(4) . . ?
C60 C61 C62 120.4(5) . . ?
C60 C61 H61 119.8 . . ?
C62 C61 H61 119.8 . . ?
C63 C62 C61 121.5(5) . . ?
C63 C62 H62 119.2 . . ?
C61 C62 H62 119.2 . . ?
C62 C63 C64 118.1(5) . . ?
C62 C63 C66 118.3(5) . . ?
C64 C63 C66 123.4(4) . . ?
C63 C64 C65 121.5(5) . . ?
C63 C64 H64 119.3 . . ?
C65 C64 H64 119.3 . . ?
C60 C65 C64 119.7(5) . . ?
C60 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
O18 C66 O17 122.4(5) . . ?
O18 C66 C63 120.4(5) . . ?
O17 C66 C63 117.2(4) . . ?
O18 C66 Ca1 66.1(3) . 1_666 ?
O17 C66 Ca1 56.6(3) . 1_666 ?
C63 C66 Ca1 172.9(4) . 1_666 ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C68 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N1 C68 O19 109.4(7) . . ?
N1 C68 C67 132.7(9) . . ?
O19 C68 C67 118.0(9) . . ?
N1 C69 H69A 109.5 . . ?
N1 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
N1 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N1 C70 H70A 109.5 . . ?
N1 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
N1 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O20 C72 N2 118.8(16) . . ?
O20 C72 C71 118.1(17) . . ?
N2 C72 C71 123.1(11) . . ?
C72 O20 Ca2 147.5(16) . . ?
C72 N2 C74 124.4(9) . . ?
C72 N2 C73 123.1(8) . . ?
C74 N2 C73 112.5(14) . . ?
N2 C73 H73A 109.5 . . ?
N2 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
N2 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N2 C74 H74A 109.5 . . ?
N2 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
N2 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72' C71' H71D 109.5 . . ?
C72' C71' H71E 109.5 . . ?
H71D C71' H71E 109.5 . . ?
C72' C71' H71F 109.5 . . ?
H71D C71' H71F 109.5 . . ?
H71E C71' H71F 109.5 . . ?
O20' C72' N2' 120(2) . . ?
O20' C72' C71' 116(2) . . ?
N2' C72' C71' 123.7(15) . . ?
C72' O20' Ca2 160.9(19) . . ?
C72' N2' C74' 127.5(11) . . ?
C72' N2' C73' 126.2(10) . . ?
C74' N2' C73' 106.3(18) . . ?
N2' C73' H73D 109.5 . . ?
N2' C73' H73E 109.5 . . ?
H73D C73' H73E 109.5 . . ?
N2' C73' H73F 109.5 . . ?
H73D C73' H73F 109.5 . . ?
H73E C73' H73F 109.5 . . ?
N2' C74' H74D 109.5 . . ?
N2' C74' H74E 109.5 . . ?
H74D C74' H74E 109.5 . . ?
N2' C74' H74F 109.5 . . ?
H74D C74' H74F 109.5 . . ?
H74E C74' H74F 109.5 . . ?
C76 C75 H75A 109.5 . . ?
C76 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C76 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N3 C76 C75 131.7(9) . . ?
N3 C76 O21 106.5(8) . . ?
C75 C76 O21 121.7(10) . . ?
N3 C77 H77A 109.5 . . ?
N3 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
N3 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N3 C78 H78A 109.5 . . ?
N3 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
N3 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O17 Ca1 Ca2 O7 52.5(2) 1_444 . . 1_554 ?
O15 Ca1 Ca2 O7 -34.7(2) 1_454 . . 1_554 ?
O19 Ca1 Ca2 O7 157.2(2) . . . 1_554 ?
O8 Ca1 Ca2 O7 89.4(2) 1_544 . . 1_554 ?
O4 Ca1 Ca2 O7 -122.0(2) . . . 1_554 ?
O5 Ca1 Ca2 O7 -143.8(2) . . . 1_554 ?
C66 Ca1 Ca2 O7 44.6(3) 1_444 . . 1_554 ?
C17 Ca1 Ca2 O7 -133.0(2) . . . 1_554 ?
O16 Ca1 Ca2 O7 -20.8(2) 1_454 . . 1_554 ?
C58 Ca1 Ca2 O7 -29.4(2) 1_454 . . 1_554 ?
O17 Ca1 Ca2 O13 -108.95(16) 1_444 . . . ?
O15 Ca1 Ca2 O13 163.87(16) 1_454 . . . ?
O19 Ca1 Ca2 O13 -4.21(16) . . . . ?
O8 Ca1 Ca2 O13 -71.98(14) 1_544 . . . ?
O4 Ca1 Ca2 O13 76.57(14) . . . . ?
O5 Ca1 Ca2 O13 54.84(14) . . . . ?
C66 Ca1 Ca2 O13 -116.8(2) 1_444 . . . ?
C17 Ca1 Ca2 O13 65.59(14) . . . . ?
O16 Ca1 Ca2 O13 177.76(16) 1_454 . . . ?
C58 Ca1 Ca2 O13 169.15(15) 1_454 . . . ?
O17 Ca1 Ca2 O20' 146.4(9) 1_444 . . . ?
O15 Ca1 Ca2 O20' 59.2(9) 1_454 . . . ?
O19 Ca1 Ca2 O20' -108.9(9) . . . . ?
O8 Ca1 Ca2 O20' -176.6(9) 1_544 . . . ?
O4 Ca1 Ca2 O20' -28.1(9) . . . . ?
O5 Ca1 Ca2 O20' -49.8(9) . . . . ?
C66 Ca1 Ca2 O20' 138.6(9) 1_444 . . . ?
C17 Ca1 Ca2 O20' -39.1(9) . . . . ?
O16 Ca1 Ca2 O20' 73.1(9) 1_454 . . . ?
C58 Ca1 Ca2 O20' 64.5(9) 1_454 . . . ?
O17 Ca1 Ca2 O16 73.29(18) 1_444 . . 1_454 ?
O15 Ca1 Ca2 O16 -13.89(17) 1_454 . . 1_454 ?
O19 Ca1 Ca2 O16 178.03(17) . . . 1_454 ?
O8 Ca1 Ca2 O16 110.26(15) 1_544 . . 1_454 ?
O4 Ca1 Ca2 O16 -101.19(15) . . . 1_454 ?
O5 Ca1 Ca2 O16 -122.93(16) . . . 1_454 ?
C66 Ca1 Ca2 O16 65.5(3) 1_444 . . 1_454 ?
C17 Ca1 Ca2 O16 -112.18(15) . . . 1_454 ?
C58 Ca1 Ca2 O16 -8.61(16) 1_454 . . 1_454 ?
O17 Ca1 Ca2 O20 153.0(7) 1_444 . . . ?
O15 Ca1 Ca2 O20 65.8(7) 1_454 . . . ?
O19 Ca1 Ca2 O20 -102.3(7) . . . . ?
O8 Ca1 Ca2 O20 -170.0(7) 1_544 . . . ?
O4 Ca1 Ca2 O20 -21.5(7) . . . . ?
O5 Ca1 Ca2 O20 -43.2(7) . . . . ?
C66 Ca1 Ca2 O20 145.2(7) 1_444 . . . ?
C17 Ca1 Ca2 O20 -32.5(7) . . . . ?
O16 Ca1 Ca2 O20 79.7(7) 1_454 . . . ?
C58 Ca1 Ca2 O20 71.1(7) 1_454 . . . ?
O17 Ca1 Ca2 O5 -163.78(17) 1_444 . . . ?
O15 Ca1 Ca2 O5 109.03(16) 1_454 . . . ?
O19 Ca1 Ca2 O5 -59.04(16) . . . . ?
O8 Ca1 Ca2 O5 -126.81(14) 1_544 . . . ?
O4 Ca1 Ca2 O5 21.74(13) . . . . ?
C66 Ca1 Ca2 O5 -171.6(3) 1_444 . . . ?
C17 Ca1 Ca2 O5 10.75(13) . . . . ?
O16 Ca1 Ca2 O5 122.93(16) 1_454 . . . ?
C58 Ca1 Ca2 O5 114.32(15) 1_454 . . . ?
O17 Ca1 Ca2 O8 -36.97(16) 1_444 . . 1_544 ?
O15 Ca1 Ca2 O8 -124.16(16) 1_454 . . 1_544 ?
O19 Ca1 Ca2 O8 67.77(15) . . . 1_544 ?
O4 Ca1 Ca2 O8 148.55(13) . . . 1_544 ?
O5 Ca1 Ca2 O8 126.81(14) . . . 1_544 ?
C66 Ca1 Ca2 O8 -44.8(3) 1_444 . . 1_544 ?
C17 Ca1 Ca2 O8 137.56(14) . . . 1_544 ?
O16 Ca1 Ca2 O8 -110.26(15) 1_454 . . 1_544 ?
C58 Ca1 Ca2 O8 -118.87(15) 1_454 . . 1_544 ?
O17 Ca1 Ca2 O9 -23.78(14) 1_444 . . 1_544 ?
O15 Ca1 Ca2 O9 -110.96(14) 1_454 . . 1_544 ?
O19 Ca1 Ca2 O9 80.96(14) . . . 1_544 ?
O8 Ca1 Ca2 O9 13.19(11) 1_544 . . 1_544 ?
O4 Ca1 Ca2 O9 161.74(11) . . . 1_544 ?
O5 Ca1 Ca2 O9 140.00(12) . . . 1_544 ?
C66 Ca1 Ca2 O9 -31.6(2) 1_444 . . 1_544 ?
C17 Ca1 Ca2 O9 150.75(12) . . . 1_544 ?
O16 Ca1 Ca2 O9 -97.07(13) 1_454 . . 1_544 ?
C58 Ca1 Ca2 O9 -105.68(13) 1_454 . . 1_544 ?
O17 Ca1 Ca2 C33 -26.58(15) 1_444 . . 1_544 ?
O15 Ca1 Ca2 C33 -113.77(15) 1_454 . . 1_544 ?
O19 Ca1 Ca2 C33 78.16(15) . . . 1_544 ?
O8 Ca1 Ca2 C33 10.39(12) 1_544 . . 1_544 ?
O4 Ca1 Ca2 C33 158.94(13) . . . 1_544 ?
O5 Ca1 Ca2 C33 137.20(13) . . . 1_544 ?
C66 Ca1 Ca2 C33 -34.4(2) 1_444 . . 1_544 ?
C17 Ca1 Ca2 C33 147.95(13) . . . 1_544 ?
O16 Ca1 Ca2 C33 -99.87(14) 1_454 . . 1_544 ?
C58 Ca1 Ca2 C33 -108.48(13) 1_454 . . 1_544 ?
O17 Ca1 Ca2 Ca3 -31.35(13) 1_444 . . . ?
O15 Ca1 Ca2 Ca3 -118.53(13) 1_454 . . . ?
O19 Ca1 Ca2 Ca3 73.39(12) . . . . ?
O8 Ca1 Ca2 Ca3 5.62(10) 1_544 . . . ?
O4 Ca1 Ca2 Ca3 154.17(10) . . . . ?
O5 Ca1 Ca2 Ca3 132.43(10) . . . . ?
C66 Ca1 Ca2 Ca3 -39.2(2) 1_444 . . . ?
C17 Ca1 Ca2 Ca3 143.18(10) . . . . ?
O16 Ca1 Ca2 Ca3 -104.64(12) 1_454 . . . ?
C58 Ca1 Ca2 Ca3 -113.25(11) 1_454 . . . ?
O7 Ca2 Ca3 O14 109.47(19) 1_554 . . . ?
O13 Ca2 Ca3 O14 -9.84(14) . . . . ?
O20' Ca2 Ca3 O14 64.8(10) . . . . ?
O16 Ca2 Ca3 O14 -177.66(17) 1_454 . . . ?
O20 Ca2 Ca3 O14 57.0(8) . . . . ?
O5 Ca2 Ca3 O14 -66.25(15) . . . . ?
O8 Ca2 Ca3 O14 -114.07(13) 1_544 . . . ?
O9 Ca2 Ca3 O14 -131.88(16) 1_544 . . . ?
C33 Ca2 Ca3 O14 -122.92(14) 1_544 . . . ?
Ca1 Ca2 Ca3 O14 -117.77(11) . . . . ?
O7 Ca2 Ca3 O6 -2.5(2) 1_554 . . 1_554 ?
O13 Ca2 Ca3 O6 -121.78(17) . . . 1_554 ?
O20' Ca2 Ca3 O6 -47.2(10) . . . 1_554 ?
O16 Ca2 Ca3 O6 70.40(19) 1_454 . . 1_554 ?
O20 Ca2 Ca3 O6 -54.9(8) . . . 1_554 ?
O5 Ca2 Ca3 O6 -178.19(17) . . . 1_554 ?
O8 Ca2 Ca3 O6 133.99(15) 1_544 . . 1_554 ?
O9 Ca2 Ca3 O6 116.18(18) 1_544 . . 1_554 ?
C33 Ca2 Ca3 O6 125.15(16) 1_544 . . 1_554 ?
Ca1 Ca2 Ca3 O6 130.29(14) . . . 1_554 ?
O7 Ca2 Ca3 O21 -179.2(2) 1_554 . . . ?
O13 Ca2 Ca3 O21 61.5(2) . . . . ?
O20' Ca2 Ca3 O21 136.1(10) . . . . ?
O16 Ca2 Ca3 O21 -106.3(2) 1_454 . . . ?
O20 Ca2 Ca3 O21 128.3(8) . . . . ?
O5 Ca2 Ca3 O21 5.1(2) . . . . ?
O8 Ca2 Ca3 O21 -42.8(2) 1_544 . . . ?
O9 Ca2 Ca3 O21 -60.6(2) 1_544 . . . ?
C33 Ca2 Ca3 O21 -51.6(2) 1_544 . . . ?
Ca1 Ca2 Ca3 O21 -46.5(2) . . . . ?
O7 Ca2 Ca3 O22 -73.1(2) 1_554 . . . ?
O13 Ca2 Ca3 O22 167.6(2) . . . . ?
O20' Ca2 Ca3 O22 -117.8(10) . . . . ?
O16 Ca2 Ca3 O22 -0.2(2) 1_454 . . . ?
O20 Ca2 Ca3 O22 -125.5(8) . . . . ?
O5 Ca2 Ca3 O22 111.2(2) . . . . ?
O8 Ca2 Ca3 O22 63.36(19) 1_544 . . . ?
O9 Ca2 Ca3 O22 45.6(2) 1_544 . . . ?
C33 Ca2 Ca3 O22 54.5(2) 1_544 . . . ?
Ca1 Ca2 Ca3 O22 59.66(18) . . . . ?
O7 Ca2 Ca3 O23 60.2(3) 1_554 . . . ?
O13 Ca2 Ca3 O23 -59.1(2) . . . . ?
O20' Ca2 Ca3 O23 15.5(10) . . . . ?
O16 Ca2 Ca3 O23 133.1(3) 1_454 . . . ?
O20 Ca2 Ca3 O23 7.8(9) . . . . ?
O5 Ca2 Ca3 O23 -115.5(2) . . . . ?
O8 Ca2 Ca3 O23 -163.3(2) 1_544 . . . ?
O9 Ca2 Ca3 O23 178.9(3) 1_544 . . . ?
C33 Ca2 Ca3 O23 -172.2(2) 1_544 . . . ?
Ca1 Ca2 Ca3 O23 -167.0(2) . . . . ?
O7 Ca2 Ca3 O9 -118.65(19) 1_554 . . 1_544 ?
O13 Ca2 Ca3 O9 122.04(15) . . . 1_544 ?
O20' Ca2 Ca3 O9 -163.3(10) . . . 1_544 ?
O16 Ca2 Ca3 O9 -45.78(17) 1_454 . . 1_544 ?
O20 Ca2 Ca3 O9 -171.1(8) . . . 1_544 ?
O5 Ca2 Ca3 O9 65.63(15) . . . 1_544 ?
O8 Ca2 Ca3 O9 17.80(13) 1_544 . . 1_544 ?
C33 Ca2 Ca3 O9 8.96(14) 1_544 . . 1_544 ?
Ca1 Ca2 Ca3 O9 14.11(11) . . . 1_544 ?
O17 Ca1 O4 C17 164.3(3) 1_444 . . . ?
O15 Ca1 O4 C17 -109.2(3) 1_454 . . . ?
O19 Ca1 O4 C17 80.1(3) . . . . ?
O8 Ca1 O4 C17 4.4(3) 1_544 . . . ?
O5 Ca1 O4 C17 -5.3(2) . . . . ?
O18 Ca1 O4 C17 165.7(3) 1_444 . . . ?
C66 Ca1 O4 C17 163.8(3) 1_444 . . . ?
O16 Ca1 O4 C17 -61.9(3) 1_454 . . . ?
C58 Ca1 O4 C17 -86.4(3) 1_454 . . . ?
Ca2 Ca1 O4 C17 -22.7(3) . . . . ?
O7 Ca2 O5 C17 -4.3(8) 1_554 . . . ?
O13 Ca2 O5 C17 116.4(6) . . . . ?
O20' Ca2 O5 C17 24.4(11) . . . . ?
O16 Ca2 O5 C17 -69.1(6) 1_454 . . . ?
O20 Ca2 O5 C17 28.4(9) . . . . ?
O8 Ca2 O5 C17 -143.7(6) 1_544 . . . ?
O9 Ca2 O5 C17 -158.9(6) 1_544 . . . ?
C33 Ca2 O5 C17 -148.9(6) 1_544 . . . ?
Ca1 Ca2 O5 C17 -110.6(6) . . . . ?
Ca3 Ca2 O5 C17 166.3(6) . . . . ?
O7 Ca2 O5 Ca1 106.3(4) 1_554 . . . ?
O13 Ca2 O5 Ca1 -133.01(11) . . . . ?
O20' Ca2 O5 Ca1 135.0(9) . . . . ?
O16 Ca2 O5 Ca1 41.54(12) 1_454 . . . ?
O20 Ca2 O5 Ca1 139.0(7) . . . . ?
O8 Ca2 O5 Ca1 -33.04(9) 1_544 . . . ?
O9 Ca2 O5 Ca1 -48.26(13) 1_544 . . . ?
C33 Ca2 O5 Ca1 -38.26(11) 1_544 . . . ?
Ca3 Ca2 O5 Ca1 -83.11(12) . . . . ?
O17 Ca1 O5 C17 -151.8(4) 1_444 . . . ?
O15 Ca1 O5 C17 84.7(3) 1_454 . . . ?
O19 Ca1 O5 C17 -80.1(3) . . . . ?
O8 Ca1 O5 C17 -166.6(2) 1_544 . . . ?
O4 Ca1 O5 C17 5.3(2) . . . . ?
O18 Ca1 O5 C17 -9.3(3) 1_444 . . . ?
C66 Ca1 O5 C17 -37.1(6) 1_444 . . . ?
O16 Ca1 O5 C17 122.6(2) 1_454 . . . ?
C58 Ca1 O5 C17 102.6(3) 1_454 . . . ?
Ca2 Ca1 O5 C17 157.8(3) . . . . ?
O17 Ca1 O5 Ca2 50.5(5) 1_444 . . . ?
O15 Ca1 O5 Ca2 -73.05(16) 1_454 . . . ?
O19 Ca1 O5 Ca2 122.11(14) . . . . ?
O8 Ca1 O5 Ca2 35.62(9) 1_544 . . . ?
O4 Ca1 O5 Ca2 -152.44(17) . . . . ?
O18 Ca1 O5 Ca2 -167.05(17) 1_444 . . . ?
C66 Ca1 O5 Ca2 165.1(5) 1_444 . . . ?
C17 Ca1 O5 Ca2 -157.8(3) . . . . ?
O16 Ca1 O5 Ca2 -35.12(10) 1_454 . . . ?
C58 Ca1 O5 Ca2 -55.20(14) 1_454 . . . ?
O7 Ca2 O13 C50 -41.7(5) 1_554 . . . ?
O20' Ca2 O13 C50 -117.1(9) . . . . ?
O16 Ca2 O13 C50 133.8(6) 1_454 . . . ?
O20 Ca2 O13 C50 -122.5(7) . . . . ?
O5 Ca2 O13 C50 159.2(5) . . . . ?
O8 Ca2 O13 C50 87.0(5) 1_544 . . . ?
O9 Ca2 O13 C50 38.5(5) 1_544 . . . ?
C33 Ca2 O13 C50 61.8(5) 1_544 . . . ?
Ca1 Ca2 O13 C50 125.8(4) . . . . ?
Ca3 Ca2 O13 C50 11.2(4) . . . . ?
O6 Ca3 O14 C50 83.0(5) 1_554 . . . ?
O21 Ca3 O14 C50 -95.3(5) . . . . ?
O22 Ca3 O14 C50 -148.4(8) . . . . ?
O23 Ca3 O14 C50 171.8(5) . . . . ?
O9 Ca3 O14 C50 -4.8(5) 1_544 . . . ?
Ca2 Ca3 O14 C50 21.8(5) . . . . ?
O17 Ca1 O19 C68 160.8(7) 1_444 . . . ?
O15 Ca1 O19 C68 -96.3(9) 1_454 . . . ?
O8 Ca1 O19 C68 71.3(7) 1_544 . . . ?
O4 Ca1 O19 C68 -57.3(7) . . . . ?
O5 Ca1 O19 C68 -3.4(7) . . . . ?
O18 Ca1 O19 C68 -147.6(7) 1_444 . . . ?
C66 Ca1 O19 C68 -173.5(7) 1_444 . . . ?
C17 Ca1 O19 C68 -30.3(7) . . . . ?
O16 Ca1 O19 C68 32.7(8) 1_454 . . . ?
C58 Ca1 O19 C68 7.0(11) 1_454 . . . ?
Ca2 Ca1 O19 C68 30.7(7) . . . . ?
O14 Ca3 O21 C76 20.4(7) . . . . ?
O22 Ca3 O21 C76 -169.3(8) . . . . ?
O23 Ca3 O21 C76 106.3(8) . . . . ?
O9 Ca3 O21 C76 -70.7(7) 1_544 . . . ?
Ca2 Ca3 O21 C76 -39.1(8) . . . . ?
C6 C1 C2 C3 -3.1(5) . . . . ?
C10 C1 C2 C3 174.3(3) . . . . ?
C6 C1 C2 C7 177.8(3) . . . . ?
C10 C1 C2 C7 -4.8(5) . . . . ?
C1 C2 C3 C4 5.8(5) . . . . ?
C7 C2 C3 C4 -175.1(3) . . . . ?
C1 C2 C3 C18 -176.0(3) . . . . ?
C7 C2 C3 C18 3.1(5) . . . . ?
C2 C3 C4 C5 -3.3(5) . . . . ?
C18 C3 C4 C5 178.5(3) . . . . ?
C2 C3 C4 C8 176.7(3) . . . . ?
C18 C3 C4 C8 -1.5(5) . . . . ?
C3 C4 C5 C6 -1.9(5) . . . . ?
C8 C4 C5 C6 178.1(3) . . . . ?
C3 C4 C5 C26 175.5(3) . . . . ?
C8 C4 C5 C26 -4.5(5) . . . . ?
C4 C5 C6 C1 4.5(5) . . . . ?
C26 C5 C6 C1 -172.9(3) . . . . ?
C4 C5 C6 C9 -175.3(3) . . . . ?
C26 C5 C6 C9 7.4(5) . . . . ?
C2 C1 C6 C5 -1.9(5) . . . . ?
C10 C1 C6 C5 -179.2(3) . . . . ?
C2 C1 C6 C9 177.8(3) . . . . ?
C10 C1 C6 C9 0.5(5) . . . . ?
C11 O1 C10 C1 153.8(4) . . . . ?
C2 C1 C10 O1 -88.4(4) . . . . ?
C6 C1 C10 O1 89.0(4) . . . . ?
C10 O1 C11 C16 -0.6(7) . . . . ?
C10 O1 C11 C12 179.9(4) . . . . ?
C16 C11 C12 C13 -1.3(7) . . . . ?
O1 C11 C12 C13 178.2(4) . . . . ?
C11 C12 C13 C14 1.6(7) . . . . ?
C12 C13 C14 C15 -0.6(7) . . . . ?
C12 C13 C14 C17 179.3(4) . . . . ?
C13 C14 C15 C16 -0.6(7) . . . . ?
C17 C14 C15 C16 179.4(5) . . . . ?
O1 C11 C16 C15 -179.3(4) . . . . ?
C12 C11 C16 C15 0.1(7) . . . . ?
C14 C15 C16 C11 0.9(8) . . . . ?
Ca2 O5 C17 O4 102.1(7) . . . . ?
Ca1 O5 C17 O4 -9.7(4) . . . . ?
Ca2 O5 C17 C14 -78.6(7) . . . . ?
Ca1 O5 C17 C14 169.6(4) . . . . ?
Ca2 O5 C17 Ca1 111.8(6) . . . . ?
Ca1 O4 C17 O5 9.9(5) . . . . ?
Ca1 O4 C17 C14 -169.5(4) . . . . ?
C13 C14 C17 O5 0.5(6) . . . . ?
C15 C14 C17 O5 -179.5(4) . . . . ?
C13 C14 C17 O4 179.9(4) . . . . ?
C15 C14 C17 O4 -0.2(7) . . . . ?
O17 Ca1 C17 O5 146.6(5) 1_444 . . . ?
O15 Ca1 C17 O5 -99.0(3) 1_454 . . . ?
O19 Ca1 C17 O5 94.8(3) . . . . ?
O8 Ca1 C17 O5 13.1(2) 1_544 . . . ?
O4 Ca1 C17 O5 -170.5(4) . . . . ?
O18 Ca1 C17 O5 173.7(2) 1_444 . . . ?
C66 Ca1 C17 O5 166.1(2) 1_444 . . . ?
O16 Ca1 C17 O5 -52.0(2) 1_454 . . . ?
C58 Ca1 C17 O5 -76.2(3) 1_454 . . . ?
Ca2 Ca1 C17 O5 -15.58(19) . . . . ?
O17 Ca1 C17 O4 -42.9(7) 1_444 . . . ?
O15 Ca1 C17 O4 71.5(3) 1_454 . . . ?
O19 Ca1 C17 O4 -94.7(3) . . . . ?
O8 Ca1 C17 O4 -176.4(3) 1_544 . . . ?
O5 Ca1 C17 O4 170.5(4) . . . . ?
O18 Ca1 C17 O4 -15.9(3) 1_444 . . . ?
C66 Ca1 C17 O4 -23.4(4) 1_444 . . . ?
O16 Ca1 C17 O4 118.5(3) 1_454 . . . ?
C58 Ca1 C17 O4 94.3(3) 1_454 . . . ?
Ca2 Ca1 C17 O4 154.9(3) . . . . ?
C19 O2 C18 C3 178.4(4) . . . . ?
C4 C3 C18 O2 91.3(4) . . . . ?
C2 C3 C18 O2 -86.9(4) . . . . ?
C18 O2 C19 C24 -2.2(6) . . . . ?
C18 O2 C19 C20 178.0(4) . . . . ?
C24 C19 C20 C21 -1.8(7) . . . . ?
O2 C19 C20 C21 178.0(5) . . . . ?
C19 C20 C21 C22 1.4(9) . . . . ?
C20 C21 C22 C23 -0.1(8) . . . . ?
C20 C21 C22 C25 176.8(5) . . . . ?
C21 C22 C23 C24 -0.9(8) . . . . ?
C25 C22 C23 C24 -177.9(5) . . . . ?
O2 C19 C24 C23 -178.9(4) . . . . ?
C20 C19 C24 C23 0.8(7) . . . . ?
C22 C23 C24 C19 0.5(8) . . . . ?
Ca2 O7 C25 O6 -6.9(13) 1_556 . . . ?
Ca2 O7 C25 C22 171.1(6) 1_556 . . . ?
Ca3 O6 C25 O7 -0.2(11) 1_556 . . . ?
Ca3 O6 C25 C22 -178.3(4) 1_556 . . . ?
C21 C22 C25 O7 2.7(9) . . . . ?
C23 C22 C25 O7 179.5(5) . . . . ?
C21 C22 C25 O6 -179.2(6) . . . . ?
C23 C22 C25 O6 -2.3(8) . . . . ?
C27 O3 C26 C5 -177.1(3) . . . . ?
C6 C5 C26 O3 107.9(4) . . . . ?
C4 C5 C26 O3 -69.5(4) . . . . ?
C26 O3 C27 C32 -0.2(6) . . . . ?
C26 O3 C27 C28 178.2(3) . . . . ?
O3 C27 C28 C29 -176.8(4) . . . . ?
C32 C27 C28 C29 1.6(7) . . . . ?
C27 C28 C29 C30 -1.0(7) . . . . ?
C28 C29 C30 C31 -0.5(6) . . . . ?
C28 C29 C30 C33 176.7(4) . . . . ?
C29 C30 C31 C32 1.5(7) . . . . ?
C33 C30 C31 C32 -175.7(5) . . . . ?
C30 C31 C32 C27 -0.9(8) . . . . ?
O3 C27 C32 C31 177.6(5) . . . . ?
C28 C27 C32 C31 -0.7(7) . . . . ?
Ca3 O9 C33 O8 134.6(4) 1_566 . . . ?
Ca2 O9 C33 O8 -9.2(4) 1_566 . . . ?
Ca3 O9 C33 C30 -44.5(7) 1_566 . . . ?
Ca2 O9 C33 C30 171.7(3) 1_566 . . . ?
Ca3 O9 C33 Ca2 143.8(5) 1_566 . . 1_566 ?
Ca1 O8 C33 O9 123.0(5) 1_566 . . . ?
Ca2 O8 C33 O9 9.4(4) 1_566 . . . ?
Ca1 O8 C33 C30 -57.9(7) 1_566 . . . ?
Ca2 O8 C33 C30 -171.5(3) 1_566 . . . ?
Ca1 O8 C33 Ca2 113.6(6) 1_566 . . 1_566 ?
C29 C30 C33 O9 170.3(4) . . . . ?
C31 C30 C33 O9 -12.7(6) . . . . ?
C29 C30 C33 O8 -8.9(6) . . . . ?
C31 C30 C33 O8 168.2(4) . . . . ?
C39 C34 C35 C36 7.1(5) . . . . ?
C43 C34 C35 C36 -169.9(3) . . . . ?
C39 C34 C35 C40 -172.6(3) . . . . ?
C43 C34 C35 C40 10.3(5) . . . . ?
C34 C35 C36 C37 -4.4(5) . . . . ?
C40 C35 C36 C37 175.4(3) . . . . ?
C34 C35 C36 C51 174.8(3) . . . . ?
C40 C35 C36 C51 -5.5(5) . . . . ?
C35 C36 C37 C38 -2.1(5) . . . . ?
C51 C36 C37 C38 178.7(3) . . . . ?
C35 C36 C37 C41 176.5(3) . . . . ?
C51 C36 C37 C41 -2.6(5) . . . . ?
C36 C37 C38 C39 6.0(5) . . . . ?
C41 C37 C38 C39 -172.6(3) . . . . ?
C36 C37 C38 C59 -170.5(3) . . . . ?
C41 C37 C38 C59 10.9(5) . . . . ?
C37 C38 C39 C34 -3.3(5) . . . . ?
C59 C38 C39 C34 173.1(3) . . . . ?
C37 C38 C39 C42 177.5(3) . . . . ?
C59 C38 C39 C42 -6.1(5) . . . . ?
C35 C34 C39 C38 -3.3(5) . . . . ?
C43 C34 C39 C38 173.8(3) . . . . ?
C35 C34 C39 C42 175.9(3) . . . . ?
C43 C34 C39 C42 -7.0(5) . . . . ?
C44 O10 C43 C34 -179.6(3) . . . . ?
C35 C34 C43 O10 -100.1(4) . . . . ?
C39 C34 C43 O10 82.8(4) . . . . ?
C43 O10 C44 C49 0.5(6) . . . . ?
C43 O10 C44 C45 179.7(4) . . . . ?
C49 C44 C45 C46 -1.6(8) . . . . ?
O10 C44 C45 C46 179.2(5) . . . . ?
C44 C45 C46 C47 0.2(8) . . . . ?
C45 C46 C47 C48 2.0(8) . . . . ?
C45 C46 C47 C50 -178.8(5) . . . . ?
C46 C47 C48 C49 -2.7(7) . . . . ?
C50 C47 C48 C49 178.0(4) . . . . ?
O10 C44 C49 C48 -180.0(4) . . . . ?
C45 C44 C49 C48 0.9(7) . . . . ?
C47 C48 C49 C44 1.3(7) . . . . ?
Ca2 O13 C50 O14 -3.0(8) . . . . ?
Ca2 O13 C50 C47 178.3(3) . . . . ?
Ca3 O14 C50 O13 -23.2(8) . . . . ?
Ca3 O14 C50 C47 155.5(4) . . . . ?
C48 C47 C50 O13 4.1(6) . . . . ?
C46 C47 C50 O13 -175.1(4) . . . . ?
C48 C47 C50 O14 -174.6(4) . . . . ?
C46 C47 C50 O14 6.1(6) . . . . ?
C52 O11 C51 C36 168.2(4) . . . . ?
C37 C36 C51 O11 -67.8(5) . . . . ?
C35 C36 C51 O11 113.0(4) . . . . ?
C51 O11 C52 C53 -163.5(5) . . . . ?
C51 O11 C52 C57 17.8(7) . . . . ?
O11 C52 C53 C54 -179.9(5) . . . . ?
C57 C52 C53 C54 -1.1(8) . . . . ?
C52 C53 C54 C55 -0.3(8) . . . . ?
C53 C54 C55 C56 0.8(8) . . . . ?
C53 C54 C55 C58 -179.1(5) . . . . ?
C54 C55 C56 C57 0.2(10) . . . . ?
C58 C55 C56 C57 -179.9(6) . . . . ?
C55 C56 C57 C52 -1.6(11) . . . . ?
C53 C52 C57 C56 2.0(10) . . . . ?
O11 C52 C57 C56 -179.3(6) . . . . ?
Ca1 O15 C58 O16 -0.3(7) 1_656 . . . ?
Ca1 O15 C58 C55 -179.6(4) 1_656 . . . ?
Ca2 O16 C58 O15 -65.3(14) 1_656 . . . ?
Ca1 O16 C58 O15 0.3(6) 1_656 . . . ?
Ca2 O16 C58 C55 114.0(11) 1_656 . . . ?
Ca1 O16 C58 C55 179.6(4) 1_656 . . . ?
Ca2 O16 C58 Ca1 -65.6(11) 1_656 . . 1_656 ?
C56 C55 C58 O15 3.9(8) . . . . ?
C54 C55 C58 O15 -176.2(5) . . . . ?
C56 C55 C58 O16 -175.4(5) . . . . ?
C54 C55 C58 O16 4.5(7) . . . . ?
C60 O12 C59 C38 178.1(4) . . . . ?
C39 C38 C59 O12 97.0(4) . . . . ?
C37 C38 C59 O12 -86.5(4) . . . . ?
C59 O12 C60 C65 -174.3(5) . . . . ?
C59 O12 C60 C61 2.3(7) . . . . ?
C65 C60 C61 C62 -4.3(10) . . . . ?
O12 C60 C61 C62 179.1(6) . . . . ?
C60 C61 C62 C63 -0.9(11) . . . . ?
C61 C62 C63 C64 5.2(10) . . . . ?
C61 C62 C63 C66 179.9(6) . . . . ?
C62 C63 C64 C65 -4.6(11) . . . . ?
C66 C63 C64 C65 -179.0(6) . . . . ?
C61 C60 C65 C64 5.0(10) . . . . ?
O12 C60 C65 C64 -178.3(6) . . . . ?
C63 C64 C65 C60 -0.6(12) . . . . ?
Ca1 O18 C66 O17 -5.1(5) 1_666 . . . ?
Ca1 O18 C66 C63 176.8(4) 1_666 . . . ?
Ca1 O17 C66 O18 5.6(6) 1_666 . . . ?
Ca1 O17 C66 C63 -176.2(4) 1_666 . . . ?
C62 C63 C66 O18 -177.7(5) . . . . ?
C64 C63 C66 O18 -3.3(8) . . . . ?
C62 C63 C66 O17 4.1(7) . . . . ?
C64 C63 C66 O17 178.5(6) . . . . ?
C70 N1 C68 O19 177.9(6) . . . . ?
C69 N1 C68 O19 -2.0(6) . . . . ?
C70 N1 C68 C67 -2.2(6) . . . . ?
C69 N1 C68 C67 178.0(6) . . . . ?
Ca1 O19 C68 N1 112.8(6) . . . . ?
Ca1 O19 C68 C67 -67.2(6) . . . . ?
N2 C72 O20 Ca2 119(3) . . . . ?
C71 C72 O20 Ca2 -61(3) . . . . ?
O7 Ca2 O20 C72 -47(3) 1_554 . . . ?
O13 Ca2 O20 C72 56(3) . . . . ?
O20' Ca2 O20 C72 -70(11) . . . . ?
O16 Ca2 O20 C72 -136(3) 1_454 . . . ?
O5 Ca2 O20 C72 146(3) . . . . ?
O8 Ca2 O20 C72 161(2) 1_544 . . . ?
O9 Ca2 O20 C72 -16(5) 1_544 . . . ?
Ca1 Ca2 O20 C72 174(3) . . . . ?
Ca3 Ca2 O20 C72 -1(4) . . . . ?
O20 C72 N2 C74 177.3(15) . . . . ?
C71 C72 N2 C74 -2.6(15) . . . . ?
O20 C72 N2 C73 -2.6(14) . . . . ?
C71 C72 N2 C73 177.5(14) . . . . ?
N2' C72' O20' Ca2 -120(7) . . . . ?
C71' C72' O20' Ca2 60(7) . . . . ?
O7 Ca2 O20' C72' 17(8) 1_554 . . . ?
O13 Ca2 O20' C72' 120(8) . . . . ?
O16 Ca2 O20' C72' -72(8) 1_454 . . . ?
O20 Ca2 O20' C72' 173(20) . . . . ?
O5 Ca2 O20' C72' -151(8) . . . . ?
O8 Ca2 O20' C72' -125(7) 1_544 . . . ?
O9 Ca2 O20' C72' 36(9) 1_544 . . . ?
Ca1 Ca2 O20' C72' -120(8) . . . . ?
Ca3 Ca2 O20' C72' 58(8) . . . . ?
O20' C72' N2' C74' 179(2) . . . . ?
C71' C72' N2' C74' -1(2) . . . . ?
O20' C72' N2' C73' -1(2) . . . . ?
C71' C72' N2' C73' 179(2) . . . . ?
C77 N3 C76 C75 -177.6(6) . . . . ?
C78 N3 C76 C75 2.6(6) . . . . ?
C77 N3 C76 O21 2.5(6) . . . . ?
C78 N3 C76 O21 -177.4(6) . . . . ?
Ca3 O21 C76 N3 -107.1(6) . . . . ?
Ca3 O21 C76 C75 72.9(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.074

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.094 -0.147 0.347 2049 203 ' '
_platon_squeeze_details          ?

