# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_dw_k3_0066
_audit_block_doi                 10.5517/ccdc.csd.cc1p76qv
_database_code_depnum_ccdc_archive 'CCDC 1556067'
_audit_update_record             
;
2017-06-14 deposited with the CCDC.
2018-10-10 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2014/7

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Evan Keyzer'
_cambridge_user_crsid            ek406
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             ?
_cambridge_data_id               DW_K3_0066
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C16 H29 Ca N3 O5 2+, C20 H40 Ca O10 2+, 4(F6 P -)'
_chemical_formula_sum            'C36 H69 Ca2 F24 N3 O15 P4'
_chemical_formula_weight         1443.98

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

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

_cell_length_a                   12.8822(2)
_cell_length_b                   12.0101(2)
_cell_length_c                   19.7212(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.4884(9)
_cell_angle_gamma                90
_cell_volume                     2979.01(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    12949
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_F_000             1484
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.434
_shelx_estimated_absorpt_T_min   0.899
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22264
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.554
_diffrn_reflns_theta_max         27.458
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6979
_reflns_number_gt                4815
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          
;
All PF6- anions have P---F distances restrained to a common refined value.
All F...F distances are restrained to sqr(2) times that value to ensure a
regular octahedral geometry. ISOR restraints are applied to the F atoms.

The 1,2 and 1,3 distances in the crown ethers are restrained to mean values
established from the CSD. All of them lie across a mirror plane.
Two look relatively well ordered (O1-C5 and O4-C10). The other (O7-C20)
looks disordered. The latter is modelled as a complete ring expanded
across the mirror plane to allow the geometry to be restrained and the H
atoms to be added. All O atoms are refined anisotropically with ISOR
restraints. The C atoms of the two more ordered crown ethers are
refined anisotropically with ISOR restraints. The C atoms of (O7-C20) are
refined isotropically due to complications with overlapping
symmetry-generated atoms.

The diffraction pattern for this crystal looks to be good. There is no
obvious sign of twinning or additional domains, although the vast majority
of disagreeable reflections have I(obs) > I(calc). The high R-factors seem
principally to be related to disorder of the crown ethers. The connectivity
and crystal packing are adequately established.

It has not been possible to prepare any new batches of this material for
further investigation: this is the best result available.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6979
_refine_ls_number_parameters     427
_refine_ls_number_restraints     368
_refine_ls_R_factor_all          0.1655
_refine_ls_R_factor_gt           0.1268
_refine_ls_wR_factor_ref         0.3643
_refine_ls_wR_factor_gt          0.3442
_refine_ls_goodness_of_fit_ref   2.398
_refine_ls_restrained_S_all      2.662
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.534
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.176

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.5382(2) 0.7500 0.08451(16) 0.0668(8) Uani 1 2 d DS T P . .
F11 F 0.5147(10) 0.7500 0.0048(4) 0.214(6) Uani 1 2 d DS TU P . .
F12 F 0.4553(5) 0.8423(4) 0.0864(4) 0.202(4) Uani 1 1 d D U . . .
F13 F 0.6244(6) 0.8425(4) 0.0889(4) 0.199(4) Uani 1 1 d D U . . .
F14 F 0.5646(7) 0.7500 0.1674(3) 0.135(3) Uani 1 2 d DS TU P . .
P2 P 0.34048(18) 0.2500 0.52582(12) 0.0481(6) Uani 1 2 d DS T P . .
F21 F 0.2572(4) 0.1576(3) 0.5319(3) 0.134(3) Uani 1 1 d D U . . .
F22 F 0.3042(5) 0.2500 0.4444(3) 0.109(3) Uani 1 2 d DS TU P . .
F23 F 0.4246(4) 0.3425(3) 0.5200(2) 0.0987(17) Uani 1 1 d D U . . .
F24 F 0.3781(5) 0.2500 0.6073(2) 0.0791(18) Uani 1 2 d DS TU P . .
P3 P 0.86935(18) 0.2500 0.37328(11) 0.0441(6) Uani 1 2 d DS T P . .
F31 F 0.9813(5) 0.2500 0.4235(4) 0.124(3) Uani 1 2 d DS TU P . .
F32 F 0.8290(4) 0.3429(3) 0.4180(2) 0.0933(16) Uani 1 1 d D U . . .
F33 F 0.7570(4) 0.2500 0.3222(3) 0.0662(15) Uani 1 2 d DS TU P . .
F34 F 0.9087(3) 0.1577(3) 0.3278(2) 0.0799(14) Uani 1 1 d D U . . .
P4 P 0.9686(2) 0.2500 0.04568(12) 0.0514(6) Uani 1 2 d DS T P . .
F41 F 1.0420(5) 0.3423(4) 0.0287(4) 0.205(4) Uani 1 1 d D U . . .
F42 F 0.8934(5) 0.3418(3) 0.0643(3) 0.150(3) Uani 1 1 d D U . . .
F43 F 0.9037(7) 0.2500 -0.0314(3) 0.140(4) Uani 1 2 d DS TU P . .
F44 F 1.0328(6) 0.2500 0.1238(3) 0.106(3) Uani 1 2 d DS TU P . .
Ca1 Ca 0.47986(12) 0.2500 0.22037(8) 0.0326(4) Uani 1 2 d S T P . .
O1 O 0.5289(6) 0.2500 0.3451(4) 0.083(2) Uani 1 2 d DS TU P . .
O2 O 0.5128(4) 0.4368(4) 0.2739(3) 0.104(2) Uani 1 1 d D U . . .
O3 O 0.6165(5) 0.3555(5) 0.1822(4) 0.125(3) Uani 1 1 d D U . . .
C1 C 0.5269(12) 0.3481(4) 0.3830(4) 0.140(5) Uani 1 1 d D U . . .
H1A H 0.5821 0.3436 0.4264 0.167 Uiso 1 1 calc R U . . .
H1B H 0.4571 0.3544 0.3959 0.167 Uiso 1 1 calc R U . . .
C2 C 0.5447(14) 0.4459(6) 0.3460(5) 0.181(6) Uani 1 1 d D U . . .
H2A H 0.5060 0.5087 0.3617 0.217 Uiso 1 1 calc R U . . .
H2B H 0.6215 0.4640 0.3580 0.217 Uiso 1 1 calc R U . . .
C3 C 0.5693(11) 0.5135(7) 0.2401(6) 0.156(5) Uani 1 1 d D U . . .
H3A H 0.5175 0.5549 0.2045 0.188 Uiso 1 1 calc R U . . .
H3B H 0.6060 0.5681 0.2746 0.188 Uiso 1 1 calc R U . . .
C4 C 0.6446(9) 0.4630(8) 0.2079(6) 0.148(5) Uani 1 1 d D U . . .
H4A H 0.6550 0.5109 0.1691 0.178 Uiso 1 1 calc R U . . .
H4B H 0.7134 0.4589 0.2419 0.178 Uiso 1 1 calc R U . . .
C5 C 0.6877(11) 0.3100(4) 0.1461(7) 0.163(6) Uani 1 1 d D U . . .
H5A H 0.7602 0.3368 0.1671 0.196 Uiso 1 1 calc R U . . .
H5B H 0.6694 0.3368 0.0974 0.196 Uiso 1 1 calc R U . . .
N1 N 0.3748(5) 0.3743(5) 0.1285(3) 0.0551(14) Uani 1 1 d . . . . .
N2 N 0.3053(6) 0.2500 0.2582(4) 0.0521(18) Uani 1 2 d S T P . .
C100 C 0.3312(5) 0.4208(5) 0.0808(3) 0.0514(15) Uani 1 1 d . U . . .
C101 C 0.2754(7) 0.4805(6) 0.0202(3) 0.067(2) Uani 1 1 d . U . . .
H101 H 0.2775 0.5605 0.0302 0.101 Uiso 1 1 calc R U . . .
H102 H 0.2012 0.4554 0.0081 0.101 Uiso 1 1 calc R U . . .
H103 H 0.3094 0.4660 -0.0188 0.101 Uiso 1 1 calc R U . . .
C200 C 0.2289(7) 0.2500 0.2781(5) 0.0446(19) Uani 1 2 d S TU P . .
C201 C 0.1315(8) 0.2500 0.3041(6) 0.065(3) Uani 1 2 d S TU P . .
H201 H 0.0748 0.2867 0.2704 0.098 Uiso 0.5 1 calc R U P . .
H202 H 0.1435 0.2902 0.3484 0.098 Uiso 0.5 1 calc R U P . .
H203 H 0.1107 0.1731 0.3112 0.098 Uiso 0.5 1 calc R U P . .
Ca2 Ca 0.91323(11) 0.2500 0.71059(7) 0.0302(4) Uani 1 2 d S T P . .
O4 O 1.1051(6) 0.2500 0.6921(4) 0.081(2) Uani 1 2 d DS TU P . .
O5 O 0.9619(4) 0.4018(4) 0.6288(2) 0.0772(16) Uani 1 1 d D U . . .
O6 O 0.7593(5) 0.3576(5) 0.6266(3) 0.099(2) Uani 1 1 d D U . . .
C6 C 1.1410(6) 0.3489(4) 0.6649(4) 0.102(3) Uani 1 1 d D U . . .
H6A H 1.2071 0.3330 0.6487 0.122 Uiso 1 1 calc R U . . .
H6B H 1.1574 0.4058 0.7019 0.122 Uiso 1 1 calc R U . . .
C7 C 1.0591(6) 0.3926(6) 0.6062(4) 0.094(3) Uani 1 1 d D U . . .
H7A H 1.0809 0.4664 0.5917 0.112 Uiso 1 1 calc R U . . .
H7B H 1.0504 0.3414 0.5660 0.112 Uiso 1 1 calc R U . . .
C8 C 0.8828(6) 0.4591(6) 0.5795(4) 0.097(3) Uani 1 1 d D U . . .
H8A H 0.8675 0.4182 0.5349 0.117 Uiso 1 1 calc R U . . .
H8B H 0.9083 0.5346 0.5711 0.117 Uiso 1 1 calc R U . . .
C9 C 0.7857(6) 0.4672(6) 0.6073(6) 0.132(4) Uani 1 1 d D U . . .
H9A H 0.7981 0.5170 0.6483 0.159 Uiso 1 1 calc R U . . .
H9B H 0.7267 0.4982 0.5717 0.159 Uiso 1 1 calc R U . . .
C10 C 0.6786(8) 0.3101(3) 0.5785(6) 0.124(4) Uani 1 1 d D U . . .
H10A H 0.6836 0.3364 0.5317 0.149 Uiso 1 1 calc R U . . .
H10B H 0.6098 0.3364 0.5873 0.149 Uiso 1 1 calc R U . . .
O7 O 0.8910(8) 0.4518(7) 0.7586(4) 0.062(2) Uani 0.5 1 d D U P . .
O8 O 1.0429(7) 0.3184(6) 0.8190(5) 0.061(2) Uani 0.5 1 d D U P . .
O9 O 1.0344(7) 0.1033(6) 0.7895(4) 0.053(2) Uani 0.5 1 d D U P . .
O10 O 0.8204(7) 0.0806(9) 0.7740(5) 0.081(3) Uani 0.5 1 d D U P . .
O11 O 0.7559(9) 0.2949(7) 0.7644(6) 0.090(4) Uani 0.5 1 d D U P . .
C11 C 0.9915(10) 0.5037(10) 0.7882(11) 0.147(16) Uiso 0.5 1 d D . P . .
H11A H 0.9791 0.5775 0.8074 0.176 Uiso 0.5 1 d R U P . .
H11B H 1.0333 0.5145 0.7521 0.176 Uiso 0.5 1 d R U P . .
C12 C 1.0503(11) 0.4303(7) 0.8438(7) 0.083(5) Uiso 0.5 1 d D . P . .
H12A H 1.1256 0.4538 0.8571 0.099 Uiso 0.5 1 d R U P . .
H12B H 1.0189 0.4358 0.8853 0.099 Uiso 0.5 1 d R U P . .
C13 C 1.1251(10) 0.2500 0.8581(8) 0.127(6) Uiso 1 2 d DS . P . .
H13A H 1.1481 0.2500 0.9094 0.153 Uiso 1 2 d R U P . .
H13B H 1.1877 0.2500 0.8365 0.153 Uiso 1 2 d R U P . .
C14 C 1.0877(15) 0.1353(7) 0.8578(7) 0.108(7) Uiso 0.5 1 d D . P . .
H14A H 1.1494 0.0857 0.8741 0.129 Uiso 0.5 1 d R U P . .
H14B H 1.0393 0.1280 0.8903 0.129 Uiso 0.5 1 d R U P . .
C15 C 0.9897(6) -0.0063(6) 0.7913(6) 0.037(4) Uiso 0.5 1 d D . P . .
H15A H 1.0410 -0.0551 0.8223 0.045 Uiso 0.5 1 d R U P . .
H15B H 0.9739 -0.0395 0.7442 0.045 Uiso 0.5 1 d R U P . .
C16 C 0.8910(7) 0.0045(9) 0.8175(6) 0.060(3) Uiso 0.5 1 d D . P . .
H16A H 0.8567 -0.0693 0.8170 0.071 Uiso 0.5 1 d R U P . .
H16B H 0.9081 0.0317 0.8661 0.071 Uiso 0.5 1 d R U P . .
C17 C 0.7425(11) 0.1190(10) 0.8123(8) 0.077(4) Uiso 0.5 1 d D . P . .
H17A H 0.7774 0.1419 0.8600 0.093 Uiso 0.5 1 d R U P . .
H17B H 0.6926 0.0575 0.8156 0.093 Uiso 0.5 1 d R U P . .
C18 C 0.6837(10) 0.2128(9) 0.7756(13) 0.185(15) Uiso 0.5 1 d D . P . .
H18A H 0.6408 0.1875 0.7304 0.222 Uiso 0.5 1 d R U P . .
H18B H 0.6348 0.2500 0.8031 0.222 Uiso 1 2 d R U P . .
C19 C 0.7200(10) 0.4062(9) 0.7725(12) 0.106(7) Uiso 0.5 1 d D . P . .
H19A H 0.6726 0.4069 0.8059 0.127 Uiso 0.5 1 d R U P . .
H19B H 0.6795 0.4341 0.7272 0.127 Uiso 0.5 1 d R U P . .
C20 C 0.8152(12) 0.4757(13) 0.7987(11) 0.121(8) Uiso 0.5 1 d D . P . .
H20A H 0.7946 0.5551 0.7929 0.145 Uiso 0.5 1 d R U P . .
H20B H 0.8441 0.4614 0.8487 0.145 Uiso 0.5 1 d R U P . .


_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
P1 F11 1.536(7) . ?
P1 F12 1.544(5) 4_575 ?
P1 F12 1.544(5) . ?
P1 F13 1.561(5) . ?
P1 F13 1.561(5) 4_575 ?
P1 F14 1.596(6) . ?
P2 F21 1.566(4) . ?
P2 F21 1.566(4) 4_565 ?
P2 F22 1.573(5) . ?
P2 F23 1.573(4) . ?
P2 F23 1.573(4) 4_565 ?
P2 F24 1.575(5) . ?
P3 F31 1.562(6) . ?
P3 F33 1.574(5) . ?
P3 F34 1.577(3) . ?
P3 F34 1.577(3) 4_565 ?
P3 F32 1.578(4) . ?
P3 F32 1.578(4) 4_565 ?
P4 F41 1.539(5) . ?
P4 F41 1.539(5) 4_565 ?
P4 F42 1.564(4) 4_565 ?
P4 F42 1.564(4) . ?
P4 F43 1.568(6) . ?
P4 F44 1.583(5) . ?
Ca1 O1 2.404(7) . ?
Ca1 O3 2.418(6) . ?
Ca1 O3 2.418(6) 4_565 ?
Ca1 O2 2.477(5) 4_565 ?
Ca1 O2 2.477(5) . ?
Ca1 N1 2.507(5) . ?
Ca1 N1 2.507(5) 4_565 ?
Ca1 N2 2.518(7) . ?
O1 C1 1.398(5) . ?
O1 C1 1.398(5) 4_565 ?
O2 C2 1.396(8) . ?
O2 C3 1.426(7) . ?
O3 C5 1.389(7) . ?
O3 C4 1.406(8) . ?
C1 C2 1.427(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.406(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C5 1.441(9) 4_565 ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
N1 C100 1.133(8) . ?
N2 C200 1.136(10) . ?
C100 C101 1.444(9) . ?
C101 H101 0.9800 . ?
C101 H102 0.9800 . ?
C101 H103 0.9800 . ?
C200 C201 1.454(13) . ?
C201 H201 0.9800 . ?
C201 H202 0.9800 . ?
C201 H203 0.9800 . ?
Ca2 O11 2.541(9) 4_565 ?
Ca2 O11 2.541(9) . ?
Ca2 O8 2.548(8) 4_565 ?
Ca2 O8 2.548(8) . ?
Ca2 O4 2.576(7) . ?
Ca2 O5 2.600(5) . ?
Ca2 O5 2.600(5) 4_565 ?
Ca2 O9 2.629(8) 4_565 ?
Ca2 O9 2.629(8) . ?
Ca2 O6 2.632(6) . ?
Ca2 O6 2.632(6) 4_565 ?
Ca2 O7 2.639(8) 4_565 ?
O4 C6 1.421(5) 4_565 ?
O4 C6 1.421(5) . ?
O5 C7 1.422(7) . ?
O5 C8 1.424(7) . ?
O6 C10 1.371(7) . ?
O6 C9 1.432(7) . ?
C6 C7 1.483(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.473(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C10 1.443(8) 4_565 ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
O7 O10 1.091(12) 4_565 ?
O7 C16 1.277(13) 4_565 ?
O7 C20 1.414(9) . ?
O7 C11 1.442(9) . ?
O7 C15 1.451(13) 4_565 ?
O8 C14 1.018(13) 4_565 ?
O8 O9 1.099(9) 4_565 ?
O8 C12 1.426(8) . ?
O8 C13 1.428(8) . ?
O8 O8 1.643(14) 4_565 ?
O9 O8 1.099(9) 4_565 ?
O9 C12 1.122(15) 4_565 ?
O9 C11 1.397(14) 4_565 ?
O9 C14 1.427(9) . ?
O9 C15 1.440(8) . ?
O10 C20 0.844(14) 4_565 ?
O10 O7 1.091(12) 4_565 ?
O10 C19 1.297(13) 4_565 ?
O10 C16 1.436(8) . ?
O10 C17 1.456(9) . ?
O10 O11 1.702(12) 4_565 ?
O11 C18 1.005(13) 4_565 ?
O11 O11 1.078(18) 4_565 ?
O11 C18 1.404(9) . ?
O11 C19 1.435(9) . ?
O11 C17 1.436(15) 4_565 ?
O11 O10 1.702(12) 4_565 ?
C11 C15 0.08(3) 4_565 ?
C11 O9 1.397(14) 4_565 ?
C11 C12 1.481(9) . ?
C11 C16 1.53(2) 4_565 ?
C11 H11A 0.9899 . ?
C11 H11B 0.9899 . ?
C12 C14 0.934(11) 4_565 ?
C12 O9 1.122(15) 4_565 ?
C12 C15 1.472(14) 4_565 ?
C12 H12A 0.9899 . ?
C12 H12B 0.9899 . ?
C13 O8 1.428(8) 4_565 ?
C13 C14 1.459(8) 4_565 ?
C13 C14 1.459(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9892 . ?
C14 C12 0.934(11) 4_565 ?
C14 O8 1.018(13) 4_565 ?
C14 H14A 0.9899 . ?
C14 H14B 0.9901 . ?
C15 C11 0.08(3) 4_565 ?
C15 O7 1.451(13) 4_565 ?
C15 C12 1.471(14) 4_565 ?
C15 C16 1.478(8) . ?
C15 H15A 0.9901 . ?
C15 H15B 0.9901 . ?
C16 C20 0.996(17) 4_565 ?
C16 O7 1.277(13) 4_565 ?
C16 C11 1.53(2) 4_565 ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C19 0.83(2) 4_565 ?
C17 O11 1.436(15) 4_565 ?
C17 C18 1.459(9) . ?
C17 C20 1.534(17) 4_565 ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C18 0.89(2) 4_565 ?
C18 O11 1.005(13) 4_565 ?
C18 C19 1.510(18) 4_565 ?
C18 H18A 0.9899 . ?
C18 H18B 1.0181 . ?
C19 C17 0.83(2) 4_565 ?
C19 O10 1.297(13) 4_565 ?
C19 C20 1.481(9) . ?
C19 C18 1.510(18) 4_565 ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O10 0.844(14) 4_565 ?
C20 C16 0.996(17) 4_565 ?
C20 C17 1.534(17) 4_565 ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F11 P1 F12 92.3(3) . 4_575 ?
F11 P1 F12 92.3(3) . . ?
F12 P1 F12 91.7(5) 4_575 . ?
F11 P1 F13 92.1(3) . . ?
F12 P1 F13 175.6(4) 4_575 . ?
F12 P1 F13 88.6(3) . . ?
F11 P1 F13 92.1(3) . 4_575 ?
F12 P1 F13 88.6(3) 4_575 4_575 ?
F12 P1 F13 175.6(4) . 4_575 ?
F13 P1 F13 90.8(5) . 4_575 ?
F11 P1 F14 179.0(6) . . ?
F12 P1 F14 88.4(3) 4_575 . ?
F12 P1 F14 88.4(3) . . ?
F13 P1 F14 87.2(3) . . ?
F13 P1 F14 87.2(3) 4_575 . ?
F21 P2 F21 90.2(4) . 4_565 ?
F21 P2 F22 91.2(3) . . ?
F21 P2 F22 91.2(3) 4_565 . ?
F21 P2 F23 179.7(4) . . ?
F21 P2 F23 90.0(2) 4_565 . ?
F22 P2 F23 89.0(2) . . ?
F21 P2 F23 90.0(2) . 4_565 ?
F21 P2 F23 179.7(4) 4_565 4_565 ?
F22 P2 F23 89.0(2) . 4_565 ?
F23 P2 F23 89.8(3) . 4_565 ?
F21 P2 F24 89.2(2) . . ?
F21 P2 F24 89.2(2) 4_565 . ?
F22 P2 F24 179.4(4) . . ?
F23 P2 F24 90.6(2) . . ?
F23 P2 F24 90.6(2) 4_565 . ?
F31 P3 F33 179.5(4) . . ?
F31 P3 F34 89.7(3) . . ?
F33 P3 F34 90.0(2) . . ?
F31 P3 F34 89.7(3) . 4_565 ?
F33 P3 F34 90.0(2) . 4_565 ?
F34 P3 F34 89.3(3) . 4_565 ?
F31 P3 F32 90.9(3) . . ?
F33 P3 F32 89.4(2) . . ?
F34 P3 F32 179.3(3) . . ?
F34 P3 F32 90.33(18) 4_565 . ?
F31 P3 F32 90.9(3) . 4_565 ?
F33 P3 F32 89.4(2) . 4_565 ?
F34 P3 F32 90.33(18) . 4_565 ?
F34 P3 F32 179.3(3) 4_565 4_565 ?
F32 P3 F32 90.0(3) . 4_565 ?
F41 P4 F41 92.1(5) . 4_565 ?
F41 P4 F42 178.6(4) . 4_565 ?
F41 P4 F42 89.1(3) 4_565 4_565 ?
F41 P4 F42 89.1(3) . . ?
F41 P4 F42 178.6(4) 4_565 . ?
F42 P4 F42 89.7(5) 4_565 . ?
F41 P4 F43 90.8(3) . . ?
F41 P4 F43 90.8(3) 4_565 . ?
F42 P4 F43 90.0(3) 4_565 . ?
F42 P4 F43 90.0(3) . . ?
F41 P4 F44 89.7(3) . . ?
F41 P4 F44 89.7(3) 4_565 . ?
F42 P4 F44 89.5(3) 4_565 . ?
F42 P4 F44 89.5(3) . . ?
F43 P4 F44 179.2(5) . . ?
O1 Ca1 O3 105.7(3) . . ?
O1 Ca1 O3 105.7(3) . 4_565 ?
O3 Ca1 O3 63.2(3) . 4_565 ?
O1 Ca1 O2 65.21(15) . 4_565 ?
O3 Ca1 O2 122.6(2) . 4_565 ?
O3 Ca1 O2 65.7(2) 4_565 4_565 ?
O1 Ca1 O2 65.21(15) . . ?
O3 Ca1 O2 65.7(2) . . ?
O3 Ca1 O2 122.6(2) 4_565 . ?
O2 Ca1 O2 129.9(3) 4_565 . ?
O1 Ca1 N1 136.14(16) . . ?
O3 Ca1 N1 77.2(2) . . ?
O3 Ca1 N1 113.7(2) 4_565 . ?
O2 Ca1 N1 149.74(19) 4_565 . ?
O2 Ca1 N1 77.56(18) . . ?
O1 Ca1 N1 136.14(16) . 4_565 ?
O3 Ca1 N1 113.7(2) . 4_565 ?
O3 Ca1 N1 77.2(2) 4_565 4_565 ?
O2 Ca1 N1 77.56(18) 4_565 4_565 ?
O2 Ca1 N1 149.74(19) . 4_565 ?
N1 Ca1 N1 73.1(3) . 4_565 ?
O1 Ca1 N2 75.6(3) . . ?
O3 Ca1 N2 148.16(16) . . ?
O3 Ca1 N2 148.16(16) 4_565 . ?
O2 Ca1 N2 87.43(17) 4_565 . ?
O2 Ca1 N2 87.43(17) . . ?
N1 Ca1 N2 80.6(2) . . ?
N1 Ca1 N2 80.6(2) 4_565 . ?
C1 O1 C1 114.9(7) . 4_565 ?
C1 O1 Ca1 121.0(4) . . ?
C1 O1 Ca1 121.0(4) 4_565 . ?
C2 O2 C3 111.0(6) . . ?
C2 O2 Ca1 119.4(4) . . ?
C3 O2 Ca1 116.3(5) . . ?
C5 O3 C4 113.6(6) . . ?
C5 O3 Ca1 124.0(5) . . ?
C4 O3 Ca1 121.1(5) . . ?
O1 C1 C2 113.4(6) . . ?
O1 C1 H1A 108.9 . . ?
C2 C1 H1A 108.9 . . ?
O1 C1 H1B 108.9 . . ?
C2 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
O2 C2 C1 114.3(7) . . ?
O2 C2 H2A 108.7 . . ?
C1 C2 H2A 108.7 . . ?
O2 C2 H2B 108.7 . . ?
C1 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C4 C3 O2 113.9(7) . . ?
C4 C3 H3A 108.8 . . ?
O2 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
O2 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
O3 C4 C3 114.2(7) . . ?
O3 C4 H4A 108.7 . . ?
C3 C4 H4A 108.7 . . ?
O3 C4 H4B 108.7 . . ?
C3 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
O3 C5 C5 113.2(4) . 4_565 ?
O3 C5 H5A 108.9 . . ?
C5 C5 H5A 108.9 4_565 . ?
O3 C5 H5B 108.9 . . ?
C5 C5 H5B 108.9 4_565 . ?
H5A C5 H5B 107.8 . . ?
C100 N1 Ca1 170.7(5) . . ?
C200 N2 Ca1 177.1(7) . . ?
N1 C100 C101 179.7(7) . . ?
C100 C101 H101 109.5 . . ?
C100 C101 H102 109.5 . . ?
H101 C101 H102 109.5 . . ?
C100 C101 H103 109.5 . . ?
H101 C101 H103 109.5 . . ?
H102 C101 H103 109.5 . . ?
N2 C200 C201 179.5(10) . . ?
C200 C201 H201 109.5 . . ?
C200 C201 H202 109.5 . . ?
H201 C201 H202 109.5 . . ?
C200 C201 H203 109.5 . . ?
H201 C201 H203 109.5 . . ?
H202 C201 H203 109.5 . . ?
O11 Ca2 O11 24.5(4) 4_565 . ?
O11 Ca2 O8 91.1(4) 4_565 4_565 ?
O11 Ca2 O8 98.9(4) . 4_565 ?
O11 Ca2 O8 98.9(4) 4_565 . ?
O11 Ca2 O8 91.1(4) . . ?
O8 Ca2 O8 37.6(3) 4_565 . ?
O11 Ca2 O4 159.4(3) 4_565 . ?
O11 Ca2 O4 159.4(3) . . ?
O8 Ca2 O4 69.1(3) 4_565 . ?
O8 Ca2 O4 69.1(3) . . ?
O11 Ca2 O5 136.8(3) 4_565 . ?
O11 Ca2 O5 115.6(3) . . ?
O8 Ca2 O5 123.0(2) 4_565 . ?
O8 Ca2 O5 95.3(2) . . ?
O4 Ca2 O5 62.89(15) . . ?
O11 Ca2 O5 115.6(3) 4_565 4_565 ?
O11 Ca2 O5 136.8(3) . 4_565 ?
O8 Ca2 O5 95.3(2) 4_565 4_565 ?
O8 Ca2 O5 123.0(2) . 4_565 ?
O4 Ca2 O5 62.89(15) . 4_565 ?
O5 Ca2 O5 89.1(2) . 4_565 ?
O11 Ca2 O9 108.7(3) 4_565 4_565 ?
O11 Ca2 O9 92.1(3) . 4_565 ?
O8 Ca2 O9 61.4(3) 4_565 4_565 ?
O8 Ca2 O9 24.4(2) . 4_565 ?
O4 Ca2 O9 67.6(2) . 4_565 ?
O5 Ca2 O9 72.9(2) . 4_565 ?
O5 Ca2 O9 130.2(2) 4_565 4_565 ?
O11 Ca2 O9 92.1(3) 4_565 . ?
O11 Ca2 O9 108.7(3) . . ?
O8 Ca2 O9 24.4(2) 4_565 . ?
O8 Ca2 O9 61.4(3) . . ?
O4 Ca2 O9 67.6(2) . . ?
O5 Ca2 O9 130.2(2) . . ?
O5 Ca2 O9 72.9(2) 4_565 . ?
O9 Ca2 O9 84.2(3) 4_565 . ?
O11 Ca2 O6 78.8(3) 4_565 . ?
O11 Ca2 O6 66.3(3) . . ?
O8 Ca2 O6 162.7(3) 4_565 . ?
O8 Ca2 O6 129.6(2) . . ?
O4 Ca2 O6 121.8(2) . . ?
O5 Ca2 O6 61.00(17) . . ?
O5 Ca2 O6 101.76(18) 4_565 . ?
O9 Ca2 O6 108.28(19) 4_565 . ?
O9 Ca2 O6 166.3(2) . . ?
O11 Ca2 O6 66.3(3) 4_565 4_565 ?
O11 Ca2 O6 78.8(3) . 4_565 ?
O8 Ca2 O6 129.6(2) 4_565 4_565 ?
O8 Ca2 O6 162.7(3) . 4_565 ?
O4 Ca2 O6 121.8(2) . 4_565 ?
O5 Ca2 O6 101.76(18) . 4_565 ?
O5 Ca2 O6 61.00(17) 4_565 4_565 ?
O9 Ca2 O6 166.3(2) 4_565 4_565 ?
O9 Ca2 O6 108.28(19) . 4_565 ?
O6 Ca2 O6 58.8(2) . 4_565 ?
O11 Ca2 O7 59.8(3) 4_565 4_565 ?
O11 Ca2 O7 83.5(3) . 4_565 ?
O8 Ca2 O7 60.4(3) 4_565 4_565 ?
O8 Ca2 O7 95.6(3) . 4_565 ?
O4 Ca2 O7 103.4(2) . 4_565 ?
O5 Ca2 O7 157.8(2) . 4_565 ?
O5 Ca2 O7 68.8(2) 4_565 4_565 ?
O9 Ca2 O7 120.0(3) 4_565 4_565 ?
O9 Ca2 O7 43.0(3) . 4_565 ?
O6 Ca2 O7 123.4(2) . 4_565 ?
O6 Ca2 O7 69.5(2) 4_565 4_565 ?
C6 O4 C6 113.4(7) 4_565 . ?
C6 O4 Ca2 117.0(4) 4_565 . ?
C6 O4 Ca2 117.0(4) . . ?
C7 O5 C8 111.9(5) . . ?
C7 O5 Ca2 119.2(4) . . ?
C8 O5 Ca2 121.9(4) . . ?
C10 O6 C9 112.8(6) . . ?
C10 O6 Ca2 125.9(4) . . ?
C9 O6 Ca2 115.4(4) . . ?
O4 C6 C7 110.9(5) . . ?
O4 C6 H6A 109.5 . . ?
C7 C6 H6A 109.5 . . ?
O4 C6 H6B 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
O5 C7 C6 108.0(5) . . ?
O5 C7 H7A 110.1 . . ?
C6 C7 H7A 110.1 . . ?
O5 C7 H7B 110.1 . . ?
C6 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?
O5 C8 C9 108.6(6) . . ?
O5 C8 H8A 110.0 . . ?
C9 C8 H8A 110.0 . . ?
O5 C8 H8B 110.0 . . ?
C9 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
O6 C9 C8 107.9(6) . . ?
O6 C9 H9A 110.1 . . ?
C8 C9 H9A 110.1 . . ?
O6 C9 H9B 110.1 . . ?
C8 C9 H9B 110.1 . . ?
H9A C9 H9B 108.4 . . ?
O6 C10 C10 114.6(3) . 4_565 ?
O6 C10 H10A 108.6 . . ?
C10 C10 H10A 108.6 4_565 . ?
O6 C10 H10B 108.6 . . ?
C10 C10 H10B 108.6 4_565 . ?
H10A C10 H10B 107.6 . . ?
O10 O7 C16 74.2(7) 4_565 4_565 ?
O10 O7 C11 140.3(11) 4_565 . ?
C16 O7 C11 68.2(10) 4_565 . ?
C20 O7 C11 110.7(9) . . ?
O10 O7 C15 137.6(10) 4_565 4_565 ?
C16 O7 C15 65.2(6) 4_565 4_565 ?
C20 O7 C15 107.7(9) . 4_565 ?
O10 O7 Ca2 86.3(8) 4_565 . ?
C16 O7 Ca2 136.5(8) 4_565 . ?
C20 O7 Ca2 121.9(7) . . ?
C11 O7 Ca2 112.7(8) . . ?
C15 O7 Ca2 114.9(6) 4_565 . ?
C14 O8 O9 84.7(9) 4_565 4_565 ?
O9 O8 C12 50.8(7) 4_565 . ?
C14 O8 C13 71.0(7) 4_565 . ?
O9 O8 C13 139.1(11) 4_565 . ?
C12 O8 C13 111.7(6) . . ?
C14 O8 O8 123.1(6) 4_565 4_565 ?
O9 O8 O8 148.8(6) 4_565 4_565 ?
C12 O8 O8 160.4(7) . 4_565 ?
C13 O8 O8 54.9(4) . 4_565 ?
C14 O8 Ca2 165.7(7) 4_565 . ?
O9 O8 Ca2 81.9(6) 4_565 . ?
C12 O8 Ca2 125.1(6) . . ?
C13 O8 Ca2 122.9(6) . . ?
O8 O8 Ca2 71.19(16) 4_565 . ?
O8 O9 C12 79.9(8) 4_565 4_565 ?
O8 O9 C11 142.2(12) 4_565 4_565 ?
C12 O9 C11 71.1(8) 4_565 4_565 ?
O8 O9 C14 45.3(6) 4_565 . ?
C11 O9 C14 111.8(10) 4_565 . ?
O8 O9 C15 139.8(9) 4_565 . ?
C12 O9 C15 68.8(7) 4_565 . ?
C14 O9 C15 109.6(7) . . ?
O8 O9 Ca2 73.7(6) 4_565 . ?
C12 O9 Ca2 140.3(11) 4_565 . ?
C11 O9 Ca2 115.1(7) 4_565 . ?
C14 O9 Ca2 118.8(7) . . ?
C15 O9 Ca2 116.0(5) . . ?
C20 O10 O7 93.0(11) 4_565 4_565 ?
C20 O10 C19 84.7(12) 4_565 4_565 ?
O7 O10 C19 157.6(16) 4_565 4_565 ?
O7 O10 C16 58.8(7) 4_565 . ?
C19 O10 C16 126.2(10) 4_565 . ?
C20 O10 C17 78.7(12) 4_565 . ?
O7 O10 C17 165.4(11) 4_565 . ?
C16 O10 C17 108.1(8) . . ?
C20 O10 O11 132.1(12) 4_565 4_565 ?
O7 O10 O11 134.3(10) 4_565 4_565 ?
C19 O10 O11 55.2(6) 4_565 4_565 ?
C16 O10 O11 149.0(10) . 4_565 ?
C17 O10 O11 53.4(5) . 4_565 ?
C20 O10 Ca2 159.8(13) 4_565 . ?
O7 O10 Ca2 70.7(7) 4_565 . ?
C19 O10 Ca2 115.0(8) 4_565 . ?
C16 O10 Ca2 117.1(6) . . ?
C17 O10 Ca2 114.3(7) . . ?
O11 O10 Ca2 63.6(4) 4_565 . ?
C18 O11 O11 84.7(10) 4_565 4_565 ?
O11 O11 C18 45.5(6) 4_565 . ?
C18 O11 C19 74.1(10) 4_565 . ?
O11 O11 C19 158.7(6) 4_565 . ?
C18 O11 C19 113.3(8) . . ?
C18 O11 C17 70.9(9) 4_565 4_565 ?
O11 O11 C17 136.0(8) 4_565 4_565 ?
C18 O11 C17 102.9(10) . 4_565 ?
C18 O11 O10 120.6(11) 4_565 4_565 ?
O11 O11 O10 151.5(5) 4_565 4_565 ?
C18 O11 O10 157.4(10) . 4_565 ?
C19 O11 O10 47.9(6) . 4_565 ?
C17 O11 O10 54.5(5) 4_565 4_565 ?
C18 O11 Ca2 158.7(12) 4_565 . ?
O11 O11 Ca2 77.8(2) 4_565 . ?
C18 O11 Ca2 122.1(8) . . ?
C19 O11 Ca2 123.3(8) . . ?
C17 O11 Ca2 130.4(7) 4_565 . ?
O10 O11 Ca2 79.5(5) 4_565 . ?
C15 C11 O9 123(10) 4_565 4_565 ?
C15 C11 O7 95(10) 4_565 . ?
O9 C11 O7 85.7(9) 4_565 . ?
C15 C11 C12 81(10) 4_565 . ?
O9 C11 C12 45.8(6) 4_565 . ?
O7 C11 C12 108.2(8) . . ?
C15 C11 C16 45(10) 4_565 4_565 ?
O9 C11 C16 107.3(9) 4_565 4_565 ?
O7 C11 C16 50.8(6) . 4_565 ?
C12 C11 C16 91.2(12) . 4_565 ?
O9 C11 H11A 155.9 4_565 . ?
O7 C11 H11A 109.8 . . ?
C12 C11 H11A 110.4 . . ?
C16 C11 H11A 72.2 4_565 . ?
C15 C11 H11B 146.1 4_565 . ?
O9 C11 H11B 81.8 4_565 . ?
O7 C11 H11B 110.2 . . ?
C12 C11 H11B 109.8 . . ?
C16 C11 H11B 156.4 4_565 . ?
H11A C11 H11B 108.4 . . ?
C14 C12 O9 87.4(11) 4_565 4_565 ?
C14 C12 O8 45.4(8) 4_565 . ?
O9 C12 O8 49.3(6) 4_565 . ?
C14 C12 C15 153.2(17) 4_565 4_565 ?
O9 C12 C15 65.9(8) 4_565 4_565 ?
O8 C12 C15 110.9(9) . 4_565 ?
C14 C12 C11 150.5(16) 4_565 . ?
O9 C12 C11 63.2(9) 4_565 . ?
O8 C12 C11 108.8(8) . . ?
C14 C12 H12A 75.4 4_565 . ?
O9 C12 H12A 108.7 4_565 . ?
O8 C12 H12A 110.4 . . ?
C15 C12 H12A 110.4 4_565 . ?
C11 C12 H12A 109.9 . . ?
C14 C12 H12B 95.1 4_565 . ?
O9 C12 H12B 142.2 4_565 . ?
O8 C12 H12B 109.7 . . ?
C15 C12 H12B 106.9 4_565 . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.4 . . ?
O8 C13 O8 70.2(8) . 4_565 ?
O8 C13 C14 109.6(8) 4_565 4_565 ?
O8 C13 C14 109.6(8) . . ?
C14 C13 C14 141.5(18) 4_565 . ?
O8 C13 H13A 125.0 . . ?
O8 C13 H13A 125.0 4_565 . ?
C14 C13 H13A 91.7 4_565 . ?
C14 C13 H13A 91.7 . . ?
O8 C13 H13B 110.3 . . ?
O8 C13 H13B 110.3 4_565 . ?
C14 C13 H13B 107.3 4_565 . ?
C14 C13 H13B 107.3 . . ?
H13A C13 H13B 110.4 . . ?
C12 C14 O8 93.8(11) 4_565 4_565 ?
C12 C14 O9 51.8(10) 4_565 . ?
O8 C14 O9 50.1(6) 4_565 . ?
C12 C14 C13 161.2(13) 4_565 . ?
O8 C14 C13 67.7(7) 4_565 . ?
O9 C14 C13 110.4(8) . . ?
C12 C14 H14A 85.1 4_565 . ?
O8 C14 H14A 149.0 4_565 . ?
O9 C14 H14A 109.4 . . ?
C13 C14 H14A 109.0 . . ?
C12 C14 H14B 76.1 4_565 . ?
O8 C14 H14B 101.6 4_565 . ?
O9 C14 H14B 110.2 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C11 C15 O9 54(10) 4_565 . ?
C11 C15 O7 82(10) 4_565 4_565 ?
O9 C15 O7 83.8(6) . 4_565 ?
C11 C15 C12 96(10) 4_565 4_565 ?
O9 C15 C12 45.3(6) . 4_565 ?
O7 C15 C12 108.3(7) 4_565 4_565 ?
C11 C15 C16 133(10) 4_565 . ?
O9 C15 C16 107.9(6) . . ?
O7 C15 C16 51.7(6) 4_565 . ?
C12 C15 C16 93.7(10) 4_565 . ?
C11 C15 H15A 117.0 4_565 . ?
O9 C15 H15A 109.9 . . ?
O7 C15 H15A 161.0 4_565 . ?
C12 C15 H15A 75.6 4_565 . ?
C16 C15 H15A 110.2 . . ?
C11 C15 H15B 56.8 4_565 . ?
O9 C15 H15B 110.3 . . ?
O7 C15 H15B 77.4 4_565 . ?
C12 C15 H15B 151.7 4_565 . ?
C16 C15 H15B 110.2 . . ?
H15A C15 H15B 108.4 . . ?
C20 C16 O7 75.8(10) 4_565 4_565 ?
O7 C16 O10 47.0(6) 4_565 . ?
C20 C16 C15 137.6(14) 4_565 . ?
O7 C16 C15 63.1(7) 4_565 . ?
O10 C16 C15 109.1(7) . . ?
C20 C16 C11 135.7(16) 4_565 4_565 ?
O7 C16 C11 61.0(8) 4_565 4_565 ?
O10 C16 C11 107.1(10) . 4_565 ?
C20 C16 H16A 79.0 4_565 . ?
O7 C16 H16A 116.5 4_565 . ?
O10 C16 H16A 109.8 . . ?
C15 C16 H16A 109.5 . . ?
C11 C16 H16A 110.5 4_565 . ?
C20 C16 H16B 106.0 4_565 . ?
O7 C16 H16B 134.5 4_565 . ?
O10 C16 H16B 110.3 . . ?
C15 C16 H16B 109.8 . . ?
C11 C16 H16B 110.9 4_565 . ?
H16A C16 H16B 108.2 . . ?
C19 C17 O11 73.1(12) 4_565 4_565 ?
C19 C17 O10 62.2(10) 4_565 . ?
O11 C17 O10 72.1(6) 4_565 . ?
C19 C17 C18 77.1(15) 4_565 . ?
O10 C17 C18 109.2(9) . . ?
C19 C17 C20 70.4(12) 4_565 4_565 ?
O11 C17 C20 104.7(8) 4_565 4_565 ?
C18 C17 C20 139.2(13) . 4_565 ?
C19 C17 H17A 172.1 4_565 . ?
O11 C17 H17A 109.3 4_565 . ?
O10 C17 H17A 111.0 . . ?
C18 C17 H17A 109.8 . . ?
C20 C17 H17A 101.7 4_565 . ?
C19 C17 H17B 72.0 4_565 . ?
O11 C17 H17B 138.7 4_565 . ?
O10 C17 H17B 109.1 . . ?
C18 C17 H17B 109.5 . . ?
C20 C17 H17B 83.5 4_565 . ?
H17A C17 H17B 108.3 . . ?
C18 C18 O11 95.3(10) 4_565 4_565 ?
C18 C18 O11 45.5(6) 4_565 . ?
O11 C18 O11 49.8(11) 4_565 . ?
C18 C18 C17 140.5(9) 4_565 . ?
O11 C18 C17 68.5(9) 4_565 . ?
O11 C18 C17 109.2(9) . . ?
C18 C18 C19 161.3(7) 4_565 4_565 ?
O11 C18 C19 66.1(9) 4_565 4_565 ?
O11 C18 C19 115.9(11) . 4_565 ?
C18 C18 H18A 107.9 4_565 . ?
O11 C18 H18A 97.8 4_565 . ?
O11 C18 H18A 109.4 . . ?
C17 C18 H18A 109.8 . . ?
C19 C18 H18A 77.9 4_565 . ?
C18 C18 H18B 64.0 4_565 . ?
O11 C18 H18B 149.9 4_565 . ?
O11 C18 H18B 106.4 . . ?
C17 C18 H18B 112.9 . . ?
C19 C18 H18B 132.0 4_565 . ?
H18A C18 H18B 109.0 . . ?
C17 C19 O10 83.2(13) 4_565 4_565 ?
C17 C19 O11 73.2(12) 4_565 . ?
O10 C19 O11 76.9(8) 4_565 . ?
C17 C19 C20 77.5(15) 4_565 . ?
O11 C19 C20 107.6(8) . . ?
C17 C19 C18 70.4(14) 4_565 4_565 ?
O10 C19 C18 115.5(11) 4_565 4_565 ?
C20 C19 C18 139.5(15) . 4_565 ?
C17 C19 H19A 61.0 4_565 . ?
O10 C19 H19A 137.7 4_565 . ?
O11 C19 H19A 109.9 . . ?
C20 C19 H19A 110.3 . . ?
C18 C19 H19A 74.9 4_565 . ?
C17 C19 H19B 168.8 4_565 . ?
O10 C19 H19B 108.0 4_565 . ?
O11 C19 H19B 109.5 . . ?
C20 C19 H19B 111.1 . . ?
C18 C19 H19B 104.4 4_565 . ?
H19A C19 H19B 108.4 . . ?
O10 C20 C16 102.2(16) 4_565 4_565 ?
O10 C20 O7 50.4(9) 4_565 . ?
C16 C20 O7 61.1(9) 4_565 . ?
O10 C20 C19 60.7(10) 4_565 . ?
C16 C20 C19 159.4(18) 4_565 . ?
O7 C20 C19 108.1(9) . . ?
O10 C20 C17 68.6(11) 4_565 4_565 ?
C16 C20 C17 134(2) 4_565 4_565 ?
O7 C20 C17 118.0(11) . 4_565 ?
O10 C20 H20A 139.3 4_565 . ?
C16 C20 H20A 91.7 4_565 . ?
O7 C20 H20A 109.4 . . ?
C19 C20 H20A 108.8 . . ?
C17 C20 H20A 125.2 4_565 . ?
O10 C20 H20B 112.0 4_565 . ?
C16 C20 H20B 62.7 4_565 . ?
O7 C20 H20B 111.4 . . ?
C19 C20 H20B 110.8 . . ?
C17 C20 H20B 79.1 4_565 . ?
H20A C20 H20B 108.4 . . ?

