# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_SI4
_database_code_depnum_ccdc_archive 'CCDC 2329777'
loop_
_audit_author_name
_audit_author_address
'Pierre Thuery'
;CEA Saclay
France
;
_audit_update_record             
;
2024-01-30 deposited with the CCDC.	2024-02-29 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H14 Ca F9 N3 O8'
_chemical_formula_iupac          ?
_chemical_formula_weight         611.40

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   24.1213(14)
_cell_length_b                   8.1633(4)
_cell_length_c                   24.2668(17)
_cell_angle_alpha                90
_cell_angle_beta                 98.981(2)
_cell_angle_gamma                90
_cell_volume                     4719.8(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9121
_cell_measurement_theta_min      2.8117
_cell_measurement_theta_max      27.7815
_cell_measurement_temperature    100(2)

_exptl_crystal_description       platelet
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_size_max          0.113
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.032
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2464

_exptl_absorpt_coefficient_mu    0.388
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_T_max  0.75

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100(2)

_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms 70 W'
_diffrn_source_current           1.4
_diffrn_source_voltage           50

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror optics'

_diffrn_measurement_device       'Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_detector_area_resol_mean 7.41

_diffrn_reflns_number            76528
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_theta_min         2.56
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       29

_refine_special_details          
;
Refined as a 2-component twin.
;

_reflns_number_total             8929
_reflns_number_gt                8065
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0825
_refine_ls_wR_factor_gt          0.2352
_refine_ls_wR_factor_ref         0.2414
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.107
_refine_ls_number_reflns         8929
_refine_ls_number_parameters     704
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1329P)²+22.8465P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.198
_refine_diff_density_min         -0.608
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
F F 0.0171 0.0103 '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'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1328)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca Ca1 0.23534(5) 0.99559(14) 0.73029(5) 0.0133(3) Uani d . . . 1 . .
Ca Ca2 0.27047(5) 0.52749(14) 0.26557(5) 0.0144(3) Uani d . . . 1 . .
F F1 0.10361(19) 1.2291(6) 0.83560(17) 0.0360(10) Uani d . . . 1 . .
F F2 0.05768(17) 1.3010(6) 0.75732(19) 0.0392(11) Uani d . . . 1 . .
F F3 0.1208(2) 1.4604(5) 0.8007(2) 0.0435(12) Uani d . . . 1 . .
F F4 0.17212(17) 0.9594(4) 0.90336(17) 0.0258(8) Uani d . . . 1 . .
F F5 0.14698(17) 0.7064(5) 0.90008(18) 0.0286(9) Uani d . . . 1 . .
F F6 0.22769(17) 0.7782(5) 0.94571(15) 0.0290(9) Uani d . . . 1 . .
F F7 0.1511(2) 0.4264(5) 0.61852(19) 0.0391(11) Uani d . . . 1 . .
F F8 0.11933(17) 0.6496(6) 0.57845(17) 0.0340(10) Uani d . . . 1 . .
F F9 0.20620(18) 0.5843(5) 0.58141(17) 0.0320(9) Uani d . . . 1 . .
F F10 0.42288(18) 0.1496(6) 0.21579(18) 0.0351(10) Uani d . . . 1 . .
F F11 0.38565(19) 0.2766(6) 0.14169(17) 0.0363(10) Uani d . . . 1 . .
F F12 0.3506(2) 0.0458(5) 0.1622(2) 0.0425(12) Uani d . . . 1 . .
F F13 0.2040(3) 0.3441(8) 0.4327(2) 0.0648(18) Uani d . . . 1 . .
F F14 0.2723(2) 0.1719(7) 0.44364(18) 0.0417(12) Uani d . . . 1 . .
F F15 0.1891(3) 0.1010(8) 0.4085(3) 0.0672(19) Uani d . . . 1 . .
F F16 0.44953(18) 0.8884(6) 0.3012(2) 0.0388(11) Uani d . . . 1 . .
F F17 0.4271(2) 0.8318(7) 0.38025(19) 0.0464(13) Uani d . . . 1 . .
F F18 0.4105(2) 1.0722(6) 0.3446(2) 0.0471(13) Uani d . . . 1 . .
O O1 0.33945(19) 0.3323(6) 1.03195(19) 0.0246(10) Uani d . . . 1 . .
O O2 0.1357(2) 0.2659(7) 1.0079(2) 0.0305(11) Uani d . . . 1 . .
O O3 0.55290(19) 0.6307(6) 0.3194(2) 0.0252(10) Uani d . . . 1 . .
O O4 0.4822(2) 0.8236(7) 0.1358(2) 0.0349(12) Uani d . . . 1 . .
O O5 0.20298(18) 1.2681(5) 0.77225(19) 0.0203(9) Uani d . . . 1 . .
O O6 0.13716(19) 1.1053(5) 0.72725(19) 0.0221(9) Uani d . . . 1 . .
O O7 0.2107(2) 0.8855(6) 0.81101(18) 0.0242(10) Uani d . . . 1 . .
O O8 0.24328(19) 0.6430(5) 0.84657(17) 0.0187(9) Uani d . . . 1 . .
O O9 0.18486(19) 0.8281(5) 0.65950(18) 0.0211(9) Uani d . . . 1 . .
O O10 0.18556(19) 0.5965(6) 0.70942(19) 0.0228(10) Uani d . . . 1 . .
O O11 0.28303(18) 0.2493(6) 0.2068(2) 0.0248(10) Uani d . . . 1 . .
O O12 0.35688(19) 0.3895(6) 0.2480(2) 0.0240(10) Uani d . . . 1 . .
O O13 0.2695(2) 0.3941(7) 0.3523(2) 0.0395(14) Uani d . . . 1 . .
O O14 0.2243(3) 0.1685(10) 0.3151(3) 0.060(2) Uani d . . . 1 . .
O O15 0.34357(18) 0.7030(5) 0.30793(19) 0.0206(9) Uani d . . . 1 . .
O O16 0.32178(19) 0.9593(6) 0.2767(2) 0.0285(11) Uani d . . . 1 . .
N N1 0.3733(2) 0.5024(7) 0.9814(2) 0.0214(11) Uani d . . . 1 . .
N N2 0.3888(2) 0.4130(8) 1.0259(2) 0.0265(12) Uani d . . . 1 . .
N N3 0.2465(2) 0.3182(7) 0.9920(2) 0.0205(11) Uani d . . . 1 . .
N N4 0.4971(2) 0.4942(6) 0.3609(2) 0.0181(11) Uani d . . . 1 . .
N N5 0.5447(2) 0.5767(8) 0.3719(2) 0.0251(12) Uani d . . . 1 . .
N N6 0.5095(2) 0.6204(7) 0.2279(2) 0.0246(12) Uani d . . . 1 . .
C C1 0.2975(3) 0.3767(8) 0.9921(2) 0.0182(12) Uani d . . . 1 . .
C C2 0.3194(3) 0.4896(7) 0.9577(3) 0.0199(13) Uani d . . . 1 . .
H H2 0.300677 0.543917 0.925492 0.024000 Uiso calc U . R 1 . .
C C3 0.2010(3) 0.3496(8) 0.9469(3) 0.0206(13) Uani d . . . 1 . .
H H3A 0.194051 0.251367 0.922917 0.025000 Uiso calc U . R 1 . .
H H3B 0.211065 0.441512 0.923726 0.025000 Uiso calc U . R 1 . .
C C4 0.1484(3) 0.3925(8) 0.9714(3) 0.0241(14) Uani d . . . 1 . .
H H4A 0.154269 0.497015 0.992175 0.029000 Uiso calc U . R 1 . .
H H4B 0.116412 0.407098 0.940833 0.029000 Uiso calc U . R 1 . .
C C5 0.1798(3) 0.2499(9) 1.0531(3) 0.0268(14) Uani d . . . 1 . .
H H5A 0.169481 0.167055 1.079488 0.032000 Uiso calc U . R 1 . .
H H5B 0.185514 0.355756 1.073094 0.032000 Uiso calc U . R 1 . .
C C6 0.2335(3) 0.1996(8) 1.0338(3) 0.0276(15) Uani d . . . 1 . .
H H6A 0.264358 0.196773 1.065833 0.033000 Uiso calc U . R 1 . .
H H6B 0.229344 0.088649 1.017155 0.033000 Uiso calc U . R 1 . .
C C7 0.4162(3) 0.6045(8) 0.9625(3) 0.0193(12) Uani d . . . 1 . .
C C8 0.4163(3) 0.6176(8) 0.9055(3) 0.0228(13) Uani d . . . 1 . .
H H8 0.389827 0.560084 0.879486 0.027000 Uiso calc U . R 1 . .
C C9 0.4567(3) 0.7182(9) 0.8881(3) 0.0269(14) Uani d . . . 1 . .
H H9 0.457432 0.731052 0.849297 0.032000 Uiso calc U . R 1 . .
C C10 0.4958(3) 0.7999(9) 0.9261(3) 0.0294(15) Uani d . . . 1 . .
H H10A 0.523560 0.866420 0.913447 0.035000 Uiso calc U . R 1 . .
C C11 0.4942(3) 0.7844(9) 0.9823(3) 0.0323(16) Uani d . . . 1 . .
H H11 0.520749 0.841809 1.008335 0.039000 Uiso calc U . R 1 . .
C C12 0.4545(3) 0.6862(9) 1.0012(3) 0.0270(14) Uani d . . . 1 . .
H H12 0.453485 0.675050 1.039987 0.032000 Uiso calc U . R 1 . .
C C13 0.5103(3) 0.5810(8) 0.2811(3) 0.0222(13) Uani d . . . 1 . .
C C14 0.4734(3) 0.4898(7) 0.3078(3) 0.0194(13) Uani d . . . 1 . .
H H14 0.439480 0.437338 0.291806 0.023000 Uiso calc U . R 1 . .
C C15 0.5538(3) 0.7192(8) 0.2090(3) 0.0264(14) Uani d . . . 1 . .
H H15A 0.573262 0.654846 0.183179 0.032000 Uiso calc U . R 1 . .
H H15B 0.581769 0.753181 0.241258 0.032000 Uiso calc U . R 1 . .
C C16 0.5257(3) 0.8697(9) 0.1792(3) 0.0277(15) Uani d . . . 1 . .
H H16A 0.510098 0.939336 0.206410 0.033000 Uiso calc U . R 1 . .
H H16B 0.554135 0.934773 0.163375 0.033000 Uiso calc U . R 1 . .
C C17 0.4391(3) 0.7383(10) 0.1584(3) 0.0316(16) Uani d . . . 1 . .
H H17A 0.407798 0.712876 0.128159 0.038000 Uiso calc U . R 1 . .
H H17B 0.424389 0.808978 0.185971 0.038000 Uiso calc U . R 1 . .
C C18 0.4616(3) 0.5813(9) 0.1863(3) 0.0256(14) Uani d . . . 1 . .
H H18A 0.432224 0.527282 0.204120 0.031000 Uiso calc U . R 1 . .
H H18B 0.472972 0.505412 0.158265 0.031000 Uiso calc U . R 1 . .
C C19 0.4769(3) 0.4157(8) 0.4076(3) 0.0205(13) Uani d . . . 1 . .
C C20 0.4194(3) 0.4170(8) 0.4087(3) 0.0228(13) Uani d . . . 1 . .
H H20 0.393883 0.467420 0.379919 0.027000 Uiso calc U . R 1 . .
C C21 0.4012(3) 0.3411(9) 0.4537(3) 0.0312(16) Uani d . . . 1 . .
H H21 0.362335 0.339540 0.456196 0.037000 Uiso calc U . R 1 . .
C C22 0.4385(3) 0.2687(9) 0.4943(3) 0.0294(15) Uani d . . . 1 . .
H H22 0.425021 0.216594 0.524590 0.035000 Uiso calc U . R 1 . .
C C23 0.4959(3) 0.2692(9) 0.4924(3) 0.0275(14) Uani d . . . 1 . .
H H23 0.521220 0.217946 0.521128 0.033000 Uiso calc U . R 1 . .
C C24 0.5158(3) 0.3450(9) 0.4482(3) 0.0245(13) Uani d . . . 1 . .
H H24 0.554733 0.347952 0.446030 0.029000 Uiso calc U . R 1 . .
C C25 0.1536(2) 1.2212(7) 0.7589(2) 0.0172(12) Uani d . . . 1 . .
C C26 0.1080(3) 1.3054(8) 0.7879(3) 0.0218(13) Uani d . . . 1 . .
C C27 0.2180(2) 0.7769(7) 0.8467(2) 0.0155(12) Uani d . . . 1 . .
C C28 0.1914(3) 0.8065(7) 0.8996(2) 0.0172(12) Uani d . . . 1 . .
C C29 0.1796(2) 0.6783(7) 0.6664(2) 0.0152(11) Uani d . . . 1 . .
C C30 0.1637(3) 0.5827(8) 0.6115(3) 0.0211(13) Uani d . . . 1 . .
C C31 0.3341(3) 0.2810(7) 0.2165(3) 0.0185(12) Uani d . . . 1 . .
C C32 0.3743(3) 0.1846(8) 0.1849(3) 0.0198(12) Uani d . . . 1 . .
C C33 0.2418(3) 0.2661(9) 0.3521(3) 0.0257(15) Uani d . . . 1 . .
C C34 0.2275(3) 0.2188(9) 0.4090(3) 0.0289(15) Uani d . . . 1 . .
C C35 0.3516(3) 0.8525(8) 0.3028(3) 0.0201(13) Uani d . . . 1 . .
C C36 0.4094(3) 0.9141(8) 0.3333(3) 0.0205(13) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ca1 O7 . 2.315(4) ?
Ca1 O8 2_556 2.344(4) ?
Ca1 O10 2_556 2.364(4) ?
Ca1 O9 . 2.377(4) ?
Ca1 O5 2_546 2.386(4) ?
Ca1 O6 . 2.522(5) ?
Ca1 O5 . 2.616(5) ?
Ca2 O14 2 2.292(6) ?
Ca2 O16 2_545 2.367(5) ?
Ca2 O13 . 2.372(5) ?
Ca2 O15 . 2.378(4) ?
Ca2 O11 2 2.380(4) ?
Ca2 O12 . 2.464(5) ?
Ca2 O11 . 2.724(5) ?
F1 C26 . 1.334(8) ?
F2 C26 . 1.321(8) ?
F3 C26 . 1.328(8) ?
F4 C28 . 1.341(7) ?
F5 C28 . 1.350(7) ?
F6 C28 . 1.329(7) ?
F7 C30 . 1.328(8) ?
F8 C30 . 1.349(8) ?
F9 C30 . 1.348(8) ?
F10 C32 . 1.319(8) ?
F11 C32 . 1.352(8) ?
F12 C32 . 1.348(8) ?
F13 C34 . 1.341(10) ?
F14 C34 . 1.318(8) ?
F15 C34 . 1.334(8) ?
F16 C36 . 1.350(8) ?
F17 C36 . 1.335(8) ?
F18 C36 . 1.319(8) ?
O1 C1 . 1.337(8) ?
O1 N2 . 1.387(8) ?
O2 C5 . 1.409(8) ?
O2 C4 . 1.426(8) ?
O3 C13 . 1.335(8) ?
O3 N5 . 1.391(7) ?
O4 C16 . 1.416(9) ?
O4 C17 . 1.430(9) ?
O5 C25 . 1.245(8) ?
O6 C25 . 1.244(8) ?
O7 C27 . 1.233(7) ?
O8 C27 . 1.252(8) ?
O9 C29 . 1.244(7) ?
O10 C29 . 1.228(8) ?
O11 C31 . 1.245(8) ?
O12 C31 . 1.241(8) ?
O13 C33 . 1.240(10) ?
O14 C33 . 1.224(10) ?
O15 C35 . 1.245(8) ?
O16 C35 . 1.239(8) ?
N1 N2 . 1.310(8) ?
N1 C2 . 1.339(8) ?
N1 C7 . 1.457(9) ?
N3 C1 . 1.318(8) ?
N3 C3 . 1.448(8) ?
N3 C6 . 1.470(8) ?
N4 N5 . 1.322(8) ?
N4 C14 . 1.326(8) ?
N4 C19 . 1.451(8) ?
N6 C13 . 1.328(9) ?
N6 C18 . 1.445(9) ?
N6 C15 . 1.470(8) ?
C1 C2 . 1.401(9) ?
C2 H2 . 0.950000 ?
C3 C4 . 1.524(9) ?
C3 H3A . 0.990000 ?
C3 H3B . 0.990000 ?
C4 H4A . 0.990000 ?
C4 H4B . 0.990000 ?
C5 C6 . 1.501(10) ?
C5 H5A . 0.990000 ?
C5 H5B . 0.990000 ?
C6 H6A . 0.990000 ?
C6 H6B . 0.990000 ?
C7 C12 . 1.381(9) ?
C7 C8 . 1.387(9) ?
C8 C9 . 1.389(10) ?
C8 H8 . 0.950000 ?
C9 C10 . 1.383(10) ?
C9 H9 . 0.950000 ?
C10 C11 . 1.375(11) ?
C10 H10A . 0.950000 ?
C11 C12 . 1.383(11) ?
C11 H11 . 0.950000 ?
C12 H12 . 0.950000 ?
C13 C14 . 1.396(9) ?
C14 H14 . 0.950000 ?
C15 C16 . 1.529(10) ?
C15 H15A . 0.990000 ?
C15 H15B . 0.990000 ?
C16 H16A . 0.990000 ?
C16 H16B . 0.990000 ?
C17 C18 . 1.510(10) ?
C17 H17A . 0.990000 ?
C17 H17B . 0.990000 ?
C18 H18A . 0.990000 ?
C18 H18B . 0.990000 ?
C19 C24 . 1.376(9) ?
C19 C20 . 1.391(9) ?
C20 C21 . 1.385(10) ?
C20 H20 . 0.950000 ?
C21 C22 . 1.360(11) ?
C21 H21 . 0.950000 ?
C22 C23 . 1.392(10) ?
C22 H22 . 0.950000 ?
C23 C24 . 1.387(10) ?
C23 H23 . 0.950000 ?
C24 H24 . 0.950000 ?
C25 C26 . 1.555(9) ?
C27 C28 . 1.540(8) ?
C29 C30 . 1.540(8) ?
C31 C32 . 1.542(9) ?
C33 C34 . 1.525(9) ?
C35 C36 . 1.556(8) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O7 Ca1 O8 . 2_556 171.87(17) ?
O7 Ca1 O10 . 2_556 84.29(17) ?
O8 Ca1 O10 2_556 2_556 93.28(16) ?
O7 Ca1 O9 . . 102.59(17) ?
O8 Ca1 O9 2_556 . 82.62(15) ?
O10 Ca1 O9 2_556 . 157.03(16) ?
O7 Ca1 O5 . 2_546 87.89(17) ?
O8 Ca1 O5 2_556 2_546 99.40(16) ?
O10 Ca1 O5 2_556 2_546 80.85(15) ?
O9 Ca1 O5 . 2_546 77.58(15) ?
O7 Ca1 O6 . . 78.40(16) ?
O8 Ca1 O6 2_556 . 96.70(16) ?
O10 Ca1 O6 2_556 . 123.91(16) ?
O9 Ca1 O6 . . 79.06(15) ?
O5 Ca1 O6 2_546 . 149.53(16) ?
O7 Ca1 O5 . . 82.49(15) ?
O8 Ca1 O5 2_556 . 89.39(15) ?
O10 Ca1 O5 2_556 . 73.97(15) ?
O9 Ca1 O5 . . 128.32(15) ?
O5 Ca1 O5 2_546 . 153.76(6) ?
O6 Ca1 O5 . . 51.21(14) ?
O14 Ca2 O16 2 2_545 85.5(2) ?
O14 Ca2 O13 2 . 176.2(2) ?
O16 Ca2 O13 2_545 . 97.9(2) ?
O14 Ca2 O15 2 . 86.0(2) ?
O16 Ca2 O15 2_545 . 155.90(17) ?
O13 Ca2 O15 . . 90.13(19) ?
O14 Ca2 O11 2 2 87.9(3) ?
O16 Ca2 O11 2_545 2 77.68(17) ?
O13 Ca2 O11 . 2 91.07(19) ?
O15 Ca2 O11 . 2 79.51(16) ?
O14 Ca2 O12 2 . 85.5(2) ?
O16 Ca2 O12 2_545 . 125.52(17) ?
O13 Ca2 O12 . . 93.93(18) ?
O15 Ca2 O12 . . 76.11(15) ?
O11 Ca2 O12 2 . 155.10(16) ?
O14 Ca2 O11 2 . 86.9(2) ?
O16 Ca2 O11 2_545 . 75.56(16) ?
O13 Ca2 O11 . . 95.67(19) ?
O15 Ca2 O11 . . 126.39(15) ?
O11 Ca2 O11 2 . 153.06(6) ?
O12 Ca2 O11 . . 50.37(14) ?
C1 O1 N2 . . 111.1(5) ?
C5 O2 C4 . . 110.0(5) ?
C13 O3 N5 . . 109.7(5) ?
C16 O4 C17 . . 110.1(5) ?
C25 O5 Ca1 . 2_556 143.9(4) ?
C25 O5 Ca1 . . 88.2(4) ?
Ca1 O5 Ca1 2_556 . 115.25(17) ?
C25 O6 Ca1 . . 92.6(4) ?
C27 O7 Ca1 . . 147.8(4) ?
C27 O8 Ca1 . 2_546 128.2(4) ?
C29 O9 Ca1 . . 121.3(4) ?
C29 O10 Ca1 . 2_546 133.8(4) ?
C31 O11 Ca2 . 2_545 132.0(4) ?
C31 O11 Ca2 . . 85.1(4) ?
Ca2 O11 Ca2 2_545 . 112.16(18) ?
C31 O12 Ca2 . . 97.3(4) ?
C33 O13 Ca2 . . 117.6(5) ?
C33 O14 Ca2 . 2_545 153.4(7) ?
C35 O15 Ca2 . . 131.6(4) ?
C35 O16 Ca2 . 2 144.9(4) ?
N2 N1 C2 . . 116.3(6) ?
N2 N1 C7 . . 116.9(5) ?
C2 N1 C7 . . 126.8(6) ?
N1 N2 O1 . . 102.3(5) ?
C1 N3 C3 . . 122.2(5) ?
C1 N3 C6 . . 122.6(5) ?
C3 N3 C6 . . 114.8(5) ?
N5 N4 C14 . . 116.1(5) ?
N5 N4 C19 . . 117.0(5) ?
C14 N4 C19 . . 126.9(5) ?
N4 N5 O3 . . 102.7(5) ?
C13 N6 C18 . . 121.0(6) ?
C13 N6 C15 . . 122.3(6) ?
C18 N6 C15 . . 116.4(6) ?
N3 C1 O1 . . 120.2(6) ?
N3 C1 C2 . . 132.6(6) ?
O1 C1 C2 . . 107.1(5) ?
N1 C2 C1 . . 103.2(5) ?
N1 C2 H2 . . 128.400000 ?
C1 C2 H2 . . 128.400000 ?
N3 C3 C4 . . 109.0(5) ?
N3 C3 H3A . . 109.900000 ?
C4 C3 H3A . . 109.900000 ?
N3 C3 H3B . . 109.900000 ?
C4 C3 H3B . . 109.900000 ?
H3A C3 H3B . . 108.300000 ?
O2 C4 C3 . . 110.4(5) ?
O2 C4 H4A . . 109.600000 ?
C3 C4 H4A . . 109.600000 ?
O2 C4 H4B . . 109.600000 ?
C3 C4 H4B . . 109.600000 ?
H4A C4 H4B . . 108.100000 ?
O2 C5 C6 . . 111.4(6) ?
O2 C5 H5A . . 109.300000 ?
C6 C5 H5A . . 109.300000 ?
O2 C5 H5B . . 109.300000 ?
C6 C5 H5B . . 109.300000 ?
H5A C5 H5B . . 108.000000 ?
N3 C6 C5 . . 108.8(6) ?
N3 C6 H6A . . 109.900000 ?
C5 C6 H6A . . 109.900000 ?
N3 C6 H6B . . 109.900000 ?
C5 C6 H6B . . 109.900000 ?
H6A C6 H6B . . 108.300000 ?
C12 C7 C8 . . 122.3(6) ?
C12 C7 N1 . . 119.7(6) ?
C8 C7 N1 . . 118.0(6) ?
C7 C8 C9 . . 117.4(6) ?
C7 C8 H8 . . 121.300000 ?
C9 C8 H8 . . 121.300000 ?
C10 C9 C8 . . 121.2(7) ?
C10 C9 H9 . . 119.400000 ?
C8 C9 H9 . . 119.400000 ?
C11 C10 C9 . . 119.7(7) ?
C11 C10 H10A . . 120.200000 ?
C9 C10 H10A . . 120.200000 ?
C10 C11 C12 . . 120.7(7) ?
C10 C11 H11 . . 119.700000 ?
C12 C11 H11 . . 119.700000 ?
C7 C12 C11 . . 118.7(7) ?
C7 C12 H12 . . 120.700000 ?
C11 C12 H12 . . 120.700000 ?
N6 C13 O3 . . 119.8(6) ?
N6 C13 C14 . . 131.7(6) ?
O3 C13 C14 . . 108.5(6) ?
N4 C14 C13 . . 103.0(5) ?
N4 C14 H14 . . 128.500000 ?
C13 C14 H14 . . 128.500000 ?
N6 C15 C16 . . 107.4(6) ?
N6 C15 H15A . . 110.200000 ?
C16 C15 H15A . . 110.200000 ?
N6 C15 H15B . . 110.200000 ?
C16 C15 H15B . . 110.200000 ?
H15A C15 H15B . . 108.500000 ?
O4 C16 C15 . . 111.1(6) ?
O4 C16 H16A . . 109.400000 ?
C15 C16 H16A . . 109.400000 ?
O4 C16 H16B . . 109.400000 ?
C15 C16 H16B . . 109.400000 ?
H16A C16 H16B . . 108.000000 ?
O4 C17 C18 . . 110.7(6) ?
O4 C17 H17A . . 109.500000 ?
C18 C17 H17A . . 109.500000 ?
O4 C17 H17B . . 109.500000 ?
C18 C17 H17B . . 109.500000 ?
H17A C17 H17B . . 108.100000 ?
N6 C18 C17 . . 108.5(6) ?
N6 C18 H18A . . 110.000000 ?
C17 C18 H18A . . 110.000000 ?
N6 C18 H18B . . 110.000000 ?
C17 C18 H18B . . 110.000000 ?
H18A C18 H18B . . 108.400000 ?
C24 C19 C20 . . 124.0(6) ?
C24 C19 N4 . . 118.1(6) ?
C20 C19 N4 . . 117.9(6) ?
C21 C20 C19 . . 116.8(6) ?
C21 C20 H20 . . 121.600000 ?
C19 C20 H20 . . 121.600000 ?
C22 C21 C20 . . 120.7(7) ?
C22 C21 H21 . . 119.700000 ?
C20 C21 H21 . . 119.700000 ?
C21 C22 C23 . . 121.5(7) ?
C21 C22 H22 . . 119.200000 ?
C23 C22 H22 . . 119.200000 ?
C24 C23 C22 . . 119.5(6) ?
C24 C23 H23 . . 120.200000 ?
C22 C23 H23 . . 120.200000 ?
C19 C24 C23 . . 117.5(6) ?
C19 C24 H24 . . 121.300000 ?
C23 C24 H24 . . 121.300000 ?
O6 C25 O5 . . 126.5(6) ?
O6 C25 C26 . . 115.9(5) ?
O5 C25 C26 . . 117.5(5) ?
F2 C26 F3 . . 108.5(6) ?
F2 C26 F1 . . 106.5(6) ?
F3 C26 F1 . . 106.8(6) ?
F2 C26 C25 . . 112.7(5) ?
F3 C26 C25 . . 111.9(6) ?
F1 C26 C25 . . 110.1(5) ?
O7 C27 O8 . . 130.0(6) ?
O7 C27 C28 . . 116.1(5) ?
O8 C27 C28 . . 113.9(5) ?
F6 C28 F4 . . 107.1(5) ?
F6 C28 F5 . . 107.8(5) ?
F4 C28 F5 . . 106.1(5) ?
F6 C28 C27 . . 111.7(5) ?
F4 C28 C27 . . 113.4(5) ?
F5 C28 C27 . . 110.3(5) ?
O10 C29 O9 . . 130.4(6) ?
O10 C29 C30 . . 116.1(5) ?
O9 C29 C30 . . 113.5(5) ?
F7 C30 F9 . . 106.7(5) ?
F7 C30 F8 . . 106.9(5) ?
F9 C30 F8 . . 105.9(5) ?
F7 C30 C29 . . 113.9(5) ?
F9 C30 C29 . . 110.9(5) ?
F8 C30 C29 . . 112.1(5) ?
O12 C31 O11 . . 126.5(6) ?
O12 C31 C32 . . 114.7(5) ?
O11 C31 C32 . . 118.7(5) ?
F10 C32 F12 . . 109.5(6) ?
F10 C32 F11 . . 107.0(5) ?
F12 C32 F11 . . 105.8(5) ?
F10 C32 C31 . . 113.6(5) ?
F12 C32 C31 . . 111.9(5) ?
F11 C32 C31 . . 108.7(5) ?
O14 C33 O13 . . 132.4(7) ?
O14 C33 C34 . . 113.4(7) ?
O13 C33 C34 . . 114.1(6) ?
F14 C34 F15 . . 107.2(6) ?
F14 C34 F13 . . 107.9(6) ?
F15 C34 F13 . . 102.4(7) ?
F14 C34 C33 . . 111.8(6) ?
F15 C34 C33 . . 115.5(6) ?
F13 C34 C33 . . 111.5(6) ?
O16 C35 O15 . . 130.8(6) ?
O16 C35 C36 . . 114.9(6) ?
O15 C35 C36 . . 114.3(5) ?
F18 C36 F17 . . 108.7(6) ?
F18 C36 F16 . . 106.2(6) ?
F17 C36 F16 . . 104.6(5) ?
F18 C36 C35 . . 113.7(5) ?
F17 C36 C35 . . 112.8(5) ?
F16 C36 C35 . . 110.2(5) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C2 H2 O8 . 0.95 2.33 3.266(7) 170.3 ?
C3 H3A F4 1_545 0.99 2.47 3.394(7) 155.0 ?
C8 H8 O6 2_546 0.95 2.60 3.280(8) 129.2 ?
C14 H14 O12 . 0.95 2.14 3.065(8) 163.5 ?
C17 H17A F15 2 0.99 2.54 3.447(10) 152.9 ?
C18 H18A O12 . 0.99 2.51 3.502(8) 179.2 ?
C24 H24 O2 4_665 0.95 2.45 3.160(8) 131.0 ?



