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

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2006529'
loop_
_audit_author_name
_audit_author_address
'Michael Seitz'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2020-05-29 deposited with the CCDC.	2020-07-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H30 Ca F6 N8 O8'
_chemical_formula_weight         904.80

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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   27.4699(11)
_cell_length_b                   9.5594(4)
_cell_length_c                   18.4011(7)
_cell_angle_alpha                90
_cell_angle_beta                 129.344(2)
_cell_angle_gamma                90
_cell_volume                     3736.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7047
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      28.76

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_F_000             1856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.267
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6504
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            26677
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.216
_diffrn_reflns_theta_max         28.983
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4883
_reflns_number_gt                3331
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR2014 (Burla 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'WinGX 2018.3 (Farrugia 2012)'
_computing_publication_material  'WinGX 2018.3 (Farrugia 2012)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1502P)²+41.4848P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4883
_refine_ls_number_parameters     285
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1415
_refine_ls_R_factor_gt           0.1028
_refine_ls_wR_factor_ref         0.2847
_refine_ls_wR_factor_gt          0.2560
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_restrained_S_all      0.970
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 1.000000 0.02448(14) 0.250000 0.0196(3) Uani 1 2 d S T P . .
O2 O 1.02681(15) 0.0263(3) 0.1539(2) 0.0231(7) Uani 1 1 d . . . . .
O1 O 0.94367(14) -0.1852(3) 0.2222(2) 0.0203(6) Uani 1 1 d . . . . .
N1 N 0.88894(16) 0.0040(3) 0.0608(2) 0.0135(6) Uani 1 1 d . . . . .
O2T O 0.66182(16) 0.0252(4) -0.3313(2) 0.0351(9) Uani 1 1 d . . . . .
N3 N 0.88914(15) -0.1609(4) 0.1999(2) 0.0152(7) Uani 1 1 d . . . . .
N4 N 1.01180(17) -0.0878(4) 0.1041(2) 0.0189(7) Uani 1 1 d . . . . .
N2 N 0.93957(17) 0.2670(4) 0.1640(2) 0.0196(7) Uani 1 1 d . . . . .
C8 C 0.83848(18) -0.1344(4) 0.1092(3) 0.0157(8) Uani 1 1 d . . . . .
C13 C 0.9047(2) 0.0056(4) -0.0036(3) 0.0168(8) Uani 1 1 d . . . . .
H13A H 0.865626 -0.009401 -0.068863 0.020 Uiso 1 1 calc R U . . .
H13B H 0.921387 0.099017 -0.000743 0.020 Uiso 1 1 calc R U . . .
C5 C 0.9566(2) 0.5049(4) 0.1434(3) 0.0173(8) Uani 1 1 d . . . . .
H5 H 0.980218 0.588903 0.169732 0.021 Uiso 1 1 calc R U . . .
C4 C 0.9050(2) 0.4961(4) 0.0484(3) 0.0198(8) Uani 1 1 d . . . . .
H4 H 0.893524 0.573874 0.008199 0.024 Uiso 1 1 calc R U . . .
C7 C 0.85073(18) -0.1223(4) 0.0411(3) 0.0144(7) Uani 1 1 d . . . . .
H7A H 0.873332 -0.206745 0.045475 0.017 Uiso 1 1 calc R U . . .
H7B H 0.810170 -0.116911 -0.023592 0.017 Uiso 1 1 calc R U . . .
O1T O 0.75348(18) 0.0198(5) -0.1841(3) 0.0481(12) Uani 1 1 d . . . . .
C3 C 0.8706(2) 0.3737(4) 0.0127(3) 0.0174(8) Uani 1 1 d . . . . .
H3 H 0.835078 0.366616 -0.052098 0.021 Uiso 1 1 calc R U . . .
C2 C 0.88839(19) 0.2617(4) 0.0723(3) 0.0153(8) Uani 1 1 d . . . . .
C6 C 0.97268(18) 0.3868(4) 0.1989(3) 0.0151(8) Uani 1 1 d . . . . .
C1 C 0.85046(19) 0.1290(4) 0.0396(3) 0.0177(8) Uani 1 1 d . . . . .
H1A H 0.831470 0.120000 0.070581 0.021 Uiso 1 1 calc R U . . .
H1B H 0.815783 0.134483 -0.029008 0.021 Uiso 1 1 calc R U . . .
C14 C 0.95182(18) -0.1030(4) 0.0198(3) 0.0143(7) Uani 1 1 d . . . . .
C18 C 1.0563(2) -0.1866(4) 0.1344(3) 0.0185(8) Uani 1 1 d . . . . .
C12 C 0.8837(2) -0.1667(5) 0.2690(3) 0.0199(8) Uani 1 1 d . . . . .
C9 C 0.7798(2) -0.1184(5) 0.0863(3) 0.0213(9) Uani 1 1 d . . . . .
H9 H 0.744058 -0.099435 0.023001 0.026 Uiso 1 1 calc R U . . .
C15 C 0.9404(2) -0.2106(5) -0.0391(3) 0.0194(8) Uani 1 1 d . . . . .
H15 H 0.899928 -0.219906 -0.098733 0.023 Uiso 1 1 calc R U . . .
C17 C 1.0456(2) -0.2947(5) 0.0762(3) 0.0211(9) Uani 1 1 d . . . . .
H17 H 1.077725 -0.361058 0.096611 0.025 Uiso 1 1 calc R U . . .
C16 C 0.9874(2) -0.3053(5) -0.0122(3) 0.0238(9) Uani 1 1 d . . . . .
H16 H 0.979760 -0.376939 -0.054159 0.029 Uiso 1 1 calc R U . . .
C10 C 0.7725(2) -0.1295(6) 0.1539(3) 0.0282(10) Uani 1 1 d . . . . .
H10 H 0.732219 -0.120197 0.137705 0.034 Uiso 1 1 calc R U . . .
C1T C 0.6962(2) 0.0340(6) -0.2457(3) 0.0281(10) Uani 1 1 d . . . . .
C11 C 0.8259(2) -0.1548(6) 0.2462(3) 0.0295(11) Uani 1 1 d . . . . .
H11 H 0.822097 -0.163831 0.293902 0.035 Uiso 1 1 calc R U . . .
F3T F 0.60204(18) 0.0641(8) -0.2674(3) 0.105(2) Uani 1 1 d . . . . .
F1T F 0.6754(3) -0.0192(9) -0.1421(4) 0.133(3) Uani 1 1 d . . . . .
C2T C 0.6627(3) 0.0709(7) -0.2071(3) 0.0410(14) Uani 1 1 d . . . . .
F2T F 0.6826(3) 0.1795(9) -0.1574(7) 0.168(4) 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 O2 2.306(3) . ?
Ca1 O2 2.306(3) 2_755 ?
Ca1 O1 2.381(3) . ?
Ca1 O1 2.381(3) 2_755 ?
Ca1 N2 2.702(4) . ?
Ca1 N2 2.702(4) 2_755 ?
Ca1 N1 2.828(3) 2_755 ?
Ca1 N1 2.828(3) . ?
Ca1 N4 3.094(3) 2_755 ?
Ca1 N4 3.094(3) . ?
Ca1 N3 3.115(3) . ?
Ca1 N3 3.115(3) 2_755 ?
O2 N4 1.312(5) . ?
O1 N3 1.299(4) . ?
N1 C1 1.475(5) . ?
N1 C7 1.486(5) . ?
N1 C13 1.497(5) . ?
O2T C1T 1.222(6) . ?
N3 C8 1.357(5) . ?
N3 C12 1.371(5) . ?
N4 C18 1.355(5) . ?
N4 C14 1.378(5) . ?
N2 C6 1.346(5) . ?
N2 C2 1.349(5) . ?
C8 C9 1.392(6) . ?
C8 C7 1.494(5) . ?
C13 C14 1.494(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C5 C4 1.389(6) . ?
C5 C6 1.393(5) . ?
C5 H5 0.9500 . ?
C4 C3 1.381(6) . ?
C4 H4 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
O1T C1T 1.232(6) . ?
C3 C2 1.382(5) . ?
C3 H3 0.9500 . ?
C2 C1 1.503(6) . ?
C6 C6 1.486(7) 2_755 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C14 C15 1.379(6) . ?
C18 C17 1.378(6) . ?
C18 C12 1.482(6) 2_755 ?
C12 C11 1.367(6) . ?
C9 C10 1.384(6) . ?
C9 H9 0.9500 . ?
C15 C16 1.386(6) . ?
C15 H15 0.9500 . ?
C17 C16 1.384(6) . ?
C17 H17 0.9500 . ?
C16 H16 0.9500 . ?
C10 C11 1.392(7) . ?
C10 H10 0.9500 . ?
C1T C2T 1.519(7) . ?
C11 H11 0.9500 . ?
F3T C2T 1.291(6) . ?
F1T C2T 1.327(8) . ?
C2T F2T 1.257(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ca1 O2 179.15(17) . 2_755 ?
O2 Ca1 O1 108.74(11) . . ?
O2 Ca1 O1 72.01(11) 2_755 . ?
O2 Ca1 O1 72.01(11) . 2_755 ?
O2 Ca1 O1 108.74(11) 2_755 2_755 ?
O1 Ca1 O1 65.35(15) . 2_755 ?
O2 Ca1 N2 85.48(11) . . ?
O2 Ca1 N2 93.79(11) 2_755 . ?
O1 Ca1 N2 121.46(10) . . ?
O1 Ca1 N2 157.26(10) 2_755 . ?
O2 Ca1 N2 93.79(11) . 2_755 ?
O2 Ca1 N2 85.48(11) 2_755 2_755 ?
O1 Ca1 N2 157.26(10) . 2_755 ?
O1 Ca1 N2 121.46(10) 2_755 2_755 ?
N2 Ca1 N2 61.85(15) . 2_755 ?
O2 Ca1 N1 108.94(10) . 2_755 ?
O2 Ca1 N1 71.12(10) 2_755 2_755 ?
O1 Ca1 N1 104.67(10) . 2_755 ?
O1 Ca1 N1 68.30(10) 2_755 2_755 ?
N2 Ca1 N1 124.25(10) . 2_755 ?
N2 Ca1 N1 63.63(10) 2_755 2_755 ?
O2 Ca1 N1 71.12(10) . . ?
O2 Ca1 N1 108.94(10) 2_755 . ?
O1 Ca1 N1 68.30(10) . . ?
O1 Ca1 N1 104.67(10) 2_755 . ?
N2 Ca1 N1 63.63(10) . . ?
N2 Ca1 N1 124.25(10) 2_755 . ?
N1 Ca1 N1 172.06(14) 2_755 . ?
O2 Ca1 N4 158.12(12) . 2_755 ?
O2 Ca1 N4 22.66(10) 2_755 2_755 ?
O1 Ca1 N4 58.87(10) . 2_755 ?
O1 Ca1 N4 86.14(10) 2_755 2_755 ?
N2 Ca1 N4 116.25(10) . 2_755 ?
N2 Ca1 N4 98.81(10) 2_755 2_755 ?
N1 Ca1 N4 62.12(9) 2_755 2_755 ?
N1 Ca1 N4 114.81(9) . 2_755 ?
O2 Ca1 N4 22.66(10) . . ?
O2 Ca1 N4 158.12(12) 2_755 . ?
O1 Ca1 N4 86.14(10) . . ?
O1 Ca1 N4 58.87(10) 2_755 . ?
N2 Ca1 N4 98.81(10) . . ?
N2 Ca1 N4 116.25(10) 2_755 . ?
N1 Ca1 N4 114.81(9) 2_755 . ?
N1 Ca1 N4 62.12(9) . . ?
N4 Ca1 N4 139.39(14) 2_755 . ?
O2 Ca1 N3 120.32(10) . . ?
O2 Ca1 N3 60.24(10) 2_755 . ?
O1 Ca1 N3 22.69(9) . . ?
O1 Ca1 N3 87.99(10) 2_755 . ?
N2 Ca1 N3 101.09(10) . . ?
N2 Ca1 N3 141.60(10) 2_755 . ?
N1 Ca1 N3 114.46(9) 2_755 . ?
N1 Ca1 N3 60.48(9) . . ?
N4 Ca1 N3 55.86(9) 2_755 . ?
N4 Ca1 N3 99.59(9) . . ?
O2 Ca1 N3 60.24(10) . 2_755 ?
O2 Ca1 N3 120.32(10) 2_755 2_755 ?
O1 Ca1 N3 87.99(10) . 2_755 ?
O1 Ca1 N3 22.69(9) 2_755 2_755 ?
N2 Ca1 N3 141.60(10) . 2_755 ?
N2 Ca1 N3 101.09(10) 2_755 2_755 ?
N1 Ca1 N3 60.48(9) 2_755 2_755 ?
N1 Ca1 N3 114.46(9) . 2_755 ?
N4 Ca1 N3 99.59(9) 2_755 2_755 ?
N4 Ca1 N3 55.85(9) . 2_755 ?
N3 Ca1 N3 110.66(13) . 2_755 ?
N4 O2 Ca1 114.7(2) . . ?
N3 O1 Ca1 112.3(2) . . ?
C1 N1 C7 108.5(3) . . ?
C1 N1 C13 107.5(3) . . ?
C7 N1 C13 109.2(3) . . ?
C1 N1 Ca1 107.6(2) . . ?
C7 N1 Ca1 113.6(2) . . ?
C13 N1 Ca1 110.3(2) . . ?
O1 N3 C8 120.0(3) . . ?
O1 N3 C12 118.8(3) . . ?
C8 N3 C12 121.2(3) . . ?
O1 N3 Ca1 45.00(18) . . ?
C8 N3 Ca1 107.8(2) . . ?
C12 N3 Ca1 114.2(2) . . ?
O2 N4 C18 119.3(4) . . ?
O2 N4 C14 119.7(3) . . ?
C18 N4 C14 120.9(4) . . ?
O2 N4 Ca1 42.60(18) . . ?
C18 N4 Ca1 116.7(2) . . ?
C14 N4 Ca1 107.7(2) . . ?
C6 N2 C2 118.8(3) . . ?
C6 N2 Ca1 118.2(3) . . ?
C2 N2 Ca1 117.8(3) . . ?
N3 C8 C9 118.8(4) . . ?
N3 C8 C7 116.4(3) . . ?
C9 C8 C7 124.8(4) . . ?
C14 C13 N1 113.4(3) . . ?
C14 C13 H13A 108.9 . . ?
N1 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
N1 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C4 C5 C6 118.1(4) . . ?
C4 C5 H5 121.0 . . ?
C6 C5 H5 121.0 . . ?
C3 C4 C5 119.6(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C7 C8 111.0(3) . . ?
N1 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
N1 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C4 C3 C2 119.2(4) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
N2 C2 C3 121.9(4) . . ?
N2 C2 C1 116.1(3) . . ?
C3 C2 C1 122.0(4) . . ?
N2 C6 C5 122.4(4) . . ?
N2 C6 C6 116.0(2) . 2_755 ?
C5 C6 C6 121.6(3) . 2_755 ?
N1 C1 C2 112.3(3) . . ?
N1 C1 H1A 109.2 . . ?
C2 C1 H1A 109.2 . . ?
N1 C1 H1B 109.2 . . ?
C2 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
N4 C14 C15 118.4(4) . . ?
N4 C14 C13 116.8(3) . . ?
C15 C14 C13 124.6(4) . . ?
N4 C18 C17 120.7(4) . . ?
N4 C18 C12 115.5(4) . 2_755 ?
C17 C18 C12 123.8(4) . 2_755 ?
N3 C12 C11 120.1(4) . . ?
N3 C12 C18 115.2(4) . 2_755 ?
C11 C12 C18 124.7(4) . 2_755 ?
C10 C9 C8 121.2(4) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C14 C15 C16 120.7(4) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C18 C17 C16 119.2(4) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C16 C15 119.4(4) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C9 C10 C11 118.0(4) . . ?
C9 C10 H10 121.0 . . ?
C11 C10 H10 121.0 . . ?
O2T C1T O1T 132.1(5) . . ?
O2T C1T C2T 114.6(4) . . ?
O1T C1T C2T 113.3(4) . . ?
C12 C11 C10 120.5(4) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
F2T C2T F3T 113.4(7) . . ?
F2T C2T F1T 97.8(7) . . ?
F3T C2T F1T 101.7(6) . . ?
F2T C2T C1T 114.8(5) . . ?
F3T C2T C1T 114.8(4) . . ?
F1T C2T C1T 112.2(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
Ca1 O1 N3 C8 85.5(4) . . . . ?
Ca1 O1 N3 C12 -96.4(4) . . . . ?
Ca1 O2 N4 C18 -98.6(4) . . . . ?
Ca1 O2 N4 C14 84.1(4) . . . . ?
O1 N3 C8 C9 175.6(4) . . . . ?
C12 N3 C8 C9 -2.5(6) . . . . ?
Ca1 N3 C8 C9 -136.7(3) . . . . ?
O1 N3 C8 C7 -5.3(5) . . . . ?
C12 N3 C8 C7 176.6(4) . . . . ?
Ca1 N3 C8 C7 42.4(4) . . . . ?
C1 N1 C13 C14 171.1(3) . . . . ?
C7 N1 C13 C14 -71.4(4) . . . . ?
Ca1 N1 C13 C14 54.0(4) . . . . ?
C6 C5 C4 C3 1.8(6) . . . . ?
C1 N1 C7 C8 -67.8(4) . . . . ?
C13 N1 C7 C8 175.3(3) . . . . ?
Ca1 N1 C7 C8 51.8(4) . . . . ?
N3 C8 C7 N1 -67.3(4) . . . . ?
C9 C8 C7 N1 111.7(4) . . . . ?
C5 C4 C3 C2 -0.4(6) . . . . ?
C6 N2 C2 C3 2.6(6) . . . . ?
Ca1 N2 C2 C3 -151.5(3) . . . . ?
C6 N2 C2 C1 -175.1(4) . . . . ?
Ca1 N2 C2 C1 30.8(4) . . . . ?
C4 C3 C2 N2 -1.9(6) . . . . ?
C4 C3 C2 C1 175.6(4) . . . . ?
C2 N2 C6 C5 -1.1(6) . . . . ?
Ca1 N2 C6 C5 152.9(3) . . . . ?
C2 N2 C6 C6 178.2(4) . . . 2_755 ?
Ca1 N2 C6 C6 -27.8(5) . . . 2_755 ?
C4 C5 C6 N2 -1.1(6) . . . . ?
C4 C5 C6 C6 179.7(4) . . . 2_755 ?
C7 N1 C1 C2 170.6(3) . . . . ?
C13 N1 C1 C2 -71.4(4) . . . . ?
Ca1 N1 C1 C2 47.3(3) . . . . ?
N2 C2 C1 N1 -55.5(5) . . . . ?
C3 C2 C1 N1 126.8(4) . . . . ?
O2 N4 C14 C15 168.3(3) . . . . ?
C18 N4 C14 C15 -9.0(5) . . . . ?
Ca1 N4 C14 C15 -146.7(3) . . . . ?
O2 N4 C14 C13 -7.6(5) . . . . ?
C18 N4 C14 C13 175.1(3) . . . . ?
Ca1 N4 C14 C13 37.3(4) . . . . ?
N1 C13 C14 N4 -66.4(4) . . . . ?
N1 C13 C14 C15 117.9(4) . . . . ?
O2 N4 C18 C17 -168.2(4) . . . . ?
C14 N4 C18 C17 9.1(6) . . . . ?
Ca1 N4 C18 C17 143.3(3) . . . . ?
O2 N4 C18 C12 10.0(5) . . . 2_755 ?
C14 N4 C18 C12 -172.7(3) . . . 2_755 ?
Ca1 N4 C18 C12 -38.5(4) . . . 2_755 ?
O1 N3 C12 C11 -173.8(4) . . . . ?
C8 N3 C12 C11 4.3(6) . . . . ?
Ca1 N3 C12 C11 135.8(4) . . . . ?
O1 N3 C12 C18 6.0(6) . . . 2_755 ?
C8 N3 C12 C18 -175.9(4) . . . 2_755 ?
Ca1 N3 C12 C18 -44.3(4) . . . 2_755 ?
N3 C8 C9 C10 -0.2(6) . . . . ?
C7 C8 C9 C10 -179.2(4) . . . . ?
N4 C14 C15 C16 3.1(6) . . . . ?
C13 C14 C15 C16 178.7(4) . . . . ?
N4 C18 C17 C16 -3.2(6) . . . . ?
C12 C18 C17 C16 178.7(4) 2_755 . . . ?
C18 C17 C16 C15 -2.5(6) . . . . ?
C14 C15 C16 C17 2.6(6) . . . . ?
C8 C9 C10 C11 1.1(7) . . . . ?
N3 C12 C11 C10 -3.3(7) . . . . ?
C18 C12 C11 C10 176.9(5) 2_755 . . . ?
C9 C10 C11 C12 0.6(8) . . . . ?
O2T C1T C2T F2T -122.5(8) . . . . ?
O1T C1T C2T F2T 56.8(9) . . . . ?
O2T C1T C2T F3T 11.5(9) . . . . ?
O1T C1T C2T F3T -169.2(6) . . . . ?
O2T C1T C2T F1T 126.9(6) . . . . ?
O1T C1T C2T F1T -53.7(8) . . . . ?

_refine_diff_density_max         2.836
_refine_diff_density_min         -1.121
_refine_diff_density_rms         0.129



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

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2006530'
loop_
_audit_author_name
_audit_author_address
'Michael Seitz'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2020-05-29 deposited with the CCDC.	2020-07-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H30 Ca F6 N8 O10 S2'
_chemical_formula_weight         976.90

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   27.2841(9)
_cell_length_b                   9.7632(3)
_cell_length_c                   17.9917(5)
_cell_angle_alpha                90
_cell_angle_beta                 127.3730(10)
_cell_angle_gamma                90
_cell_volume                     3808.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8047
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      29.67

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_F_000             2000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    0.378
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6990
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            14347
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.040
_diffrn_reflns_theta_max         29.699
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             5370
_reflns_number_gt                4824
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0585P)²+9.3189P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5370
_refine_ls_number_parameters     294
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1211
_refine_ls_wR_factor_gt          0.1175
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca01 Ca 0.500000 0.02503(5) 0.750000 0.01156(11) Uani 1 2 d S T P . .
S01T S 0.31082(2) 0.45715(5) 0.72709(3) 0.01752(11) Uani 1 1 d . . . . .
O02 O 0.44306(5) -0.18348(12) 0.71824(8) 0.0135(2) Uani 1 1 d . . . . .
O01 O 0.46789(6) 0.02214(12) 0.84347(8) 0.0142(2) Uani 1 1 d . . . . .
O01T O 0.34533(7) 0.45158(15) 0.82795(9) 0.0243(3) Uani 1 1 d . . . . .
F01T F 0.36733(7) 0.23139(17) 0.73866(9) 0.0420(4) Uani 1 1 d . . . . .
F02T F 0.28018(6) 0.26291(15) 0.60476(8) 0.0350(3) Uani 1 1 d . . . . .
F03T F 0.28210(9) 0.20063(15) 0.72077(13) 0.0519(5) Uani 1 1 d . . . . .
O03T O 0.24639(7) 0.48735(17) 0.67750(10) 0.0285(3) Uani 1 1 d . . . . .
N03 N 0.48127(6) -0.09131(14) 0.89192(9) 0.0124(3) Uani 1 1 d . . . . .
O02T O 0.34032(10) 0.52765(19) 0.69338(14) 0.0433(4) Uani 1 1 d . . . . .
N04 N 0.38787(6) -0.16205(14) 0.69513(9) 0.0123(3) Uani 1 1 d . . . . .
N02 N 0.55639(6) 0.25665(15) 0.83652(9) 0.0144(3) Uani 1 1 d . . . . .
C02 C 0.60665(7) 0.25451(17) 0.92690(11) 0.0132(3) Uani 1 1 d . . . . .
C11 C 0.44753(8) -0.30236(18) 0.91371(12) 0.0174(3) Uani 1 1 d . . . . .
H11 H 0.416467 -0.369939 0.891590 0.021 Uiso 1 1 calc R U . . .
C01 C 0.64323(7) 0.12424(17) 0.96238(12) 0.0147(3) Uani 1 1 d . . . . .
H01A H 0.665598 0.114290 0.935296 0.018 Uiso 1 1 calc R U . . .
H01B H 0.674332 0.130510 1.031147 0.018 Uiso 1 1 calc R U . . .
C09 C 0.54982(8) -0.21904(18) 1.03067(12) 0.0166(3) Uani 1 1 d . . . . .
H09 H 0.589177 -0.229826 1.089340 0.020 Uiso 1 1 calc R U . . .
N01 N 0.60501(6) 0.00094(14) 0.93942(9) 0.0114(2) Uani 1 1 d . . . . .
C13 C 0.37999(8) -0.16779(17) 0.76320(12) 0.0147(3) Uani 1 1 d . . . . .
C14 C 0.32173(8) -0.15220(19) 0.73979(13) 0.0200(3) Uani 1 1 d . . . . .
H14 H 0.316065 -0.158863 0.786808 0.024 Uiso 1 1 calc R U . . .
C17 C 0.33998(7) -0.13431(16) 0.60462(11) 0.0134(3) Uani 1 1 d . . . . .
C06 C 0.52676(7) 0.37730(17) 0.80061(11) 0.0136(3) Uani 1 1 d . . . . .
C07 C 0.58534(8) 0.00138(17) 1.00033(11) 0.0136(3) Uani 1 1 d . . . . .
H07A H 0.567519 0.092032 0.996017 0.016 Uiso 1 1 calc R U . . .
H07B H 0.622004 -0.012183 1.066040 0.016 Uiso 1 1 calc R U . . .
C12 C 0.43703(8) -0.19028(17) 0.85860(11) 0.0138(3) Uani 1 1 d . . . . .
C18 C 0.64383(7) -0.12232(17) 0.96115(11) 0.0135(3) Uani 1 1 d . . . . .
H18A H 0.621206 -0.205360 0.956241 0.016 Uiso 1 1 calc R U . . .
H18B H 0.682126 -0.116074 1.026169 0.016 Uiso 1 1 calc R U . . .
C08 C 0.53884(8) -0.10734(17) 0.97482(11) 0.0128(3) Uani 1 1 d . . . . .
C03 C 0.62634(8) 0.36853(17) 0.98469(12) 0.0158(3) Uani 1 1 d . . . . .
H03 H 0.661195 0.362696 1.048609 0.019 Uiso 1 1 calc R U . . .
C10 C 0.50413(9) -0.31510(18) 1.00200(13) 0.0192(3) Uani 1 1 d . . . . .
H10 H 0.511256 -0.388746 1.041980 0.023 Uiso 1 1 calc R U . . .
C15 C 0.27155(8) -0.1268(2) 0.64769(14) 0.0210(4) Uani 1 1 d . . . . .
H15 H 0.231369 -0.116668 0.631009 0.025 Uiso 1 1 calc R U . . .
C05 C 0.54421(8) 0.49666(17) 0.85374(12) 0.0169(3) Uani 1 1 d . . . . .
H05 H 0.522280 0.579825 0.826279 0.020 Uiso 1 1 calc R U . . .
C04 C 0.59451(8) 0.49090(18) 0.94792(12) 0.0181(3) Uani 1 1 d . . . . .
H04 H 0.606876 0.569675 0.986481 0.022 Uiso 1 1 calc R U . . .
C16 C 0.28114(8) -0.11659(18) 0.58023(13) 0.0173(3) Uani 1 1 d . . . . .
H16 H 0.247376 -0.097388 0.517156 0.021 Uiso 1 1 calc R U . . .
C01T C 0.31025(9) 0.2787(2) 0.69678(13) 0.0230(4) 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
Ca01 O01 2.3204(12) 2_656 ?
Ca01 O01 2.3205(12) . ?
Ca01 O02 2.4096(13) . ?
Ca01 O02 2.4097(13) 2_656 ?
Ca01 N02 2.6451(15) . ?
Ca01 N02 2.6451(15) 2_656 ?
Ca01 N01 2.8329(13) . ?
Ca01 N01 2.8329(13) 2_656 ?
Ca01 N03 3.1072(14) 2_656 ?
Ca01 N03 3.1073(14) . ?
Ca01 N04 3.1629(14) 2_656 ?
Ca01 N04 3.1629(14) . ?
S01T O03T 1.4385(15) . ?
S01T O02T 1.4429(18) . ?
S01T O01T 1.4519(14) . ?
S01T C01T 1.823(2) . ?
O02 N04 1.3130(17) . ?
O01 N03 1.3167(17) . ?
F01T C01T 1.335(2) . ?
F02T C01T 1.337(2) . ?
F03T C01T 1.326(3) . ?
N03 C12 1.368(2) . ?
N03 C08 1.368(2) . ?
N04 C17 1.360(2) . ?
N04 C13 1.367(2) . ?
N02 C02 1.348(2) . ?
N02 C06 1.351(2) . ?
C02 C03 1.389(2) . ?
C02 C01 1.499(2) . ?
C11 C12 1.385(2) . ?
C11 C10 1.395(3) . ?
C11 H11 0.9500 . ?
C01 N01 1.478(2) . ?
C01 H01A 0.9900 . ?
C01 H01B 0.9900 . ?
C09 C10 1.385(3) . ?
C09 C08 1.387(2) . ?
C09 H09 0.9500 . ?
N01 C07 1.484(2) . ?
N01 C18 1.490(2) . ?
C13 C14 1.384(2) . ?
C13 C12 1.474(2) . ?
C14 C15 1.388(3) . ?
C14 H14 0.9500 . ?
C17 C16 1.394(2) . ?
C17 C18 1.498(2) 2_656 ?
C06 C05 1.395(2) . ?
C06 C06 1.490(3) 2_656 ?
C07 C08 1.497(2) . ?
C07 H07A 0.9900 . ?
C07 H07B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C03 C04 1.386(2) . ?
C03 H03 0.9500 . ?
C10 H10 0.9500 . ?
C15 C16 1.392(3) . ?
C15 H15 0.9500 . ?
C05 C04 1.391(2) . ?
C05 H05 0.9500 . ?
C04 H04 0.9500 . ?
C16 H16 0.9500 . ?

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
O01 Ca01 O01 178.61(6) 2_656 . ?
O01 Ca01 O02 106.89(4) 2_656 . ?
O01 Ca01 O02 71.88(4) . . ?
O01 Ca01 O02 71.88(4) 2_656 2_656 ?
O01 Ca01 O02 106.89(4) . 2_656 ?
O02 Ca01 O02 64.70(6) . 2_656 ?
O01 Ca01 N02 95.52(4) 2_656 . ?
O01 Ca01 N02 85.67(4) . . ?
O02 Ca01 N02 157.34(4) . . ?
O02 Ca01 N02 121.45(4) 2_656 . ?
O01 Ca01 N02 85.67(4) 2_656 2_656 ?
O01 Ca01 N02 95.52(4) . 2_656 ?
O02 Ca01 N02 121.45(4) . 2_656 ?
O02 Ca01 N02 157.33(4) 2_656 2_656 ?
N02 Ca01 N02 62.50(6) . 2_656 ?
O01 Ca01 N01 108.65(4) 2_656 . ?
O01 Ca01 N01 71.23(4) . . ?
O02 Ca01 N01 104.53(4) . . ?
O02 Ca01 N01 66.98(4) 2_656 . ?
N02 Ca01 N01 63.94(4) . . ?
N02 Ca01 N01 125.54(4) 2_656 . ?
O01 Ca01 N01 71.23(4) 2_656 2_656 ?
O01 Ca01 N01 108.65(4) . 2_656 ?
O02 Ca01 N01 66.98(4) . 2_656 ?
O02 Ca01 N01 104.53(4) 2_656 2_656 ?
N02 Ca01 N01 125.53(4) . 2_656 ?
N02 Ca01 N01 63.94(4) 2_656 2_656 ?
N01 Ca01 N01 170.48(6) . 2_656 ?
O01 Ca01 N03 22.68(4) 2_656 2_656 ?
O01 Ca01 N03 156.04(4) . 2_656 ?
O02 Ca01 N03 84.28(4) . 2_656 ?
O02 Ca01 N03 58.81(4) 2_656 2_656 ?
N02 Ca01 N03 117.97(4) . 2_656 ?
N02 Ca01 N03 98.97(4) 2_656 2_656 ?
N01 Ca01 N03 114.05(4) . 2_656 ?
N01 Ca01 N03 62.08(4) 2_656 2_656 ?
O01 Ca01 N03 156.04(4) 2_656 . ?
O01 Ca01 N03 22.68(4) . . ?
O02 Ca01 N03 58.81(4) . . ?
O02 Ca01 N03 84.28(4) 2_656 . ?
N02 Ca01 N03 98.97(4) . . ?
N02 Ca01 N03 117.97(4) 2_656 . ?
N01 Ca01 N03 62.08(4) . . ?
N01 Ca01 N03 114.05(4) 2_656 . ?
N03 Ca01 N03 137.12(5) 2_656 . ?
O01 Ca01 N04 60.00(4) 2_656 2_656 ?
O01 Ca01 N04 119.07(4) . 2_656 ?
O02 Ca01 N04 87.04(4) . 2_656 ?
O02 Ca01 N04 22.46(4) 2_656 2_656 ?
N02 Ca01 N04 101.72(4) . 2_656 ?
N02 Ca01 N04 141.65(4) 2_656 2_656 ?
N01 Ca01 N04 59.75(4) . 2_656 ?
N01 Ca01 N04 114.07(4) 2_656 2_656 ?
N03 Ca01 N04 55.60(4) 2_656 2_656 ?
N03 Ca01 N04 98.21(4) . 2_656 ?
O01 Ca01 N04 119.07(4) 2_656 . ?
O01 Ca01 N04 60.00(4) . . ?
O02 Ca01 N04 22.46(4) . . ?
O02 Ca01 N04 87.04(4) 2_656 . ?
N02 Ca01 N04 141.65(4) . . ?
N02 Ca01 N04 101.72(4) 2_656 . ?
N01 Ca01 N04 114.07(4) . . ?
N01 Ca01 N04 59.75(4) 2_656 . ?
N03 Ca01 N04 98.21(4) 2_656 . ?
N03 Ca01 N04 55.60(4) . . ?
N04 Ca01 N04 109.45(5) 2_656 . ?
O03T S01T O02T 115.15(12) . . ?
O03T S01T O01T 113.84(9) . . ?
O02T S01T O01T 116.05(11) . . ?
O03T S01T C01T 103.00(9) . . ?
O02T S01T C01T 103.65(11) . . ?
O01T S01T C01T 102.67(9) . . ?
N04 O02 Ca01 113.01(9) . . ?
N03 O01 Ca01 114.53(9) . . ?
O01 N03 C12 119.20(13) . . ?
O01 N03 C08 119.43(14) . . ?
C12 N03 C08 121.37(14) . . ?
O01 N03 Ca01 42.80(7) . . ?
C12 N03 Ca01 116.08(10) . . ?
C08 N03 Ca01 106.55(10) . . ?
O02 N04 C17 119.64(13) . . ?
O02 N04 C13 118.91(13) . . ?
C17 N04 C13 121.44(14) . . ?
O02 N04 Ca01 44.52(7) . . ?
C17 N04 Ca01 107.64(10) . . ?
C13 N04 Ca01 113.10(10) . . ?
C02 N02 C06 117.75(14) . . ?
C02 N02 Ca01 119.93(11) . . ?
C06 N02 Ca01 119.91(10) . . ?
N02 C02 C03 122.57(15) . . ?
N02 C02 C01 116.96(14) . . ?
C03 C02 C01 120.40(15) . . ?
C12 C11 C10 119.39(16) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
N01 C01 C02 113.43(13) . . ?
N01 C01 H01A 108.9 . . ?
C02 C01 H01A 108.9 . . ?
N01 C01 H01B 108.9 . . ?
C02 C01 H01B 108.9 . . ?
H01A C01 H01B 107.7 . . ?
C10 C09 C08 120.85(16) . . ?
C10 C09 H09 119.6 . . ?
C08 C09 H09 119.6 . . ?
C01 N01 C07 107.54(13) . . ?
C01 N01 C18 108.42(12) . . ?
C07 N01 C18 109.07(12) . . ?
C01 N01 Ca01 107.18(9) . . ?
C07 N01 Ca01 109.45(9) . . ?
C18 N01 Ca01 114.92(9) . . ?
N04 C13 C14 119.94(15) . . ?
N04 C13 C12 114.85(14) . . ?
C14 C13 C12 125.21(15) . . ?
C13 C14 C15 120.09(17) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
N04 C17 C16 119.17(15) . . ?
N04 C17 C18 115.58(14) . 2_656 ?
C16 C17 C18 125.24(15) . 2_656 ?
N02 C06 C05 122.99(15) . . ?
N02 C06 C06 116.27(9) . 2_656 ?
C05 C06 C06 120.74(10) . 2_656 ?
N01 C07 C08 113.00(13) . . ?
N01 C07 H07A 109.0 . . ?
C08 C07 H07A 109.0 . . ?
N01 C07 H07B 109.0 . . ?
C08 C07 H07B 109.0 . . ?
H07A C07 H07B 107.8 . . ?
N03 C12 C11 120.02(15) . . ?
N03 C12 C13 115.60(14) . . ?
C11 C12 C13 124.38(15) . . ?
N01 C18 C17 111.07(13) . 2_656 ?
N01 C18 H18A 109.4 . . ?
C17 C18 H18A 109.4 2_656 . ?
N01 C18 H18B 109.4 . . ?
C17 C18 H18B 109.4 2_656 . ?
H18A C18 H18B 108.0 . . ?
N03 C08 C09 118.68(15) . . ?
N03 C08 C07 116.86(14) . . ?
C09 C08 C07 124.43(15) . . ?
C04 C03 C02 119.19(15) . . ?
C04 C03 H03 120.4 . . ?
C02 C03 H03 120.4 . . ?
C09 C10 C11 119.19(16) . . ?
C09 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C14 C15 C16 118.85(16) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C04 C05 C06 118.36(16) . . ?
C04 C05 H05 120.8 . . ?
C06 C05 H05 120.8 . . ?
C03 C04 C05 119.03(16) . . ?
C03 C04 H04 120.5 . . ?
C05 C04 H04 120.5 . . ?
C15 C16 C17 120.43(16) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
F03T C01T F01T 108.98(18) . . ?
F03T C01T F02T 107.19(18) . . ?
F01T C01T F02T 106.72(15) . . ?
F03T C01T S01T 110.69(14) . . ?
F01T C01T S01T 111.49(15) . . ?
F02T C01T S01T 111.57(14) . . ?

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
Ca01 O01 N03 C12 -97.91(14) . . . . ?
Ca01 O01 N03 C08 82.66(15) . . . . ?
Ca01 O02 N04 C17 85.33(15) . . . . ?
Ca01 O02 N04 C13 -94.45(14) . . . . ?
C06 N02 C02 C03 3.9(2) . . . . ?
Ca01 N02 C02 C03 -158.45(13) . . . . ?
C06 N02 C02 C01 -172.95(15) . . . . ?
Ca01 N02 C02 C01 24.67(19) . . . . ?
N02 C02 C01 N01 -49.3(2) . . . . ?
C03 C02 C01 N01 133.75(16) . . . . ?
C02 C01 N01 C07 -73.15(16) . . . . ?
C02 C01 N01 C18 169.05(13) . . . . ?
C02 C01 N01 Ca01 44.45(15) . . . . ?
O02 N04 C13 C14 -176.85(15) . . . . ?
C17 N04 C13 C14 3.4(2) . . . . ?
Ca01 N04 C13 C14 133.68(14) . . . . ?
O02 N04 C13 C12 3.5(2) . . . . ?
C17 N04 C13 C12 -176.31(14) . . . . ?
Ca01 N04 C13 C12 -46.00(16) . . . . ?
N04 C13 C14 C15 -1.8(3) . . . . ?
C12 C13 C14 C15 177.81(17) . . . . ?
O02 N04 C17 C16 177.72(14) . . . . ?
C13 N04 C17 C16 -2.5(2) . . . . ?
Ca01 N04 C17 C16 -135.12(13) . . . . ?
O02 N04 C17 C18 -3.6(2) . . . 2_656 ?
C13 N04 C17 C18 176.19(14) . . . 2_656 ?
Ca01 N04 C17 C18 43.59(15) . . . 2_656 ?
C02 N02 C06 C05 -3.0(2) . . . . ?
Ca01 N02 C06 C05 159.42(13) . . . . ?
C02 N02 C06 C06 177.16(17) . . . 2_656 ?
Ca01 N02 C06 C06 -20.5(2) . . . 2_656 ?
C01 N01 C07 C08 171.72(13) . . . . ?
C18 N01 C07 C08 -70.90(16) . . . . ?
Ca01 N01 C07 C08 55.61(14) . . . . ?
O01 N03 C12 C11 -171.96(14) . . . . ?
C08 N03 C12 C11 7.5(2) . . . . ?
Ca01 N03 C12 C11 139.52(13) . . . . ?
O01 N03 C12 C13 8.1(2) . . . . ?
C08 N03 C12 C13 -172.44(14) . . . . ?
Ca01 N03 C12 C13 -40.38(17) . . . . ?
C10 C11 C12 N03 -1.9(2) . . . . ?
C10 C11 C12 C13 178.00(16) . . . . ?
N04 C13 C12 N03 61.2(2) . . . . ?
C14 C13 C12 N03 -118.50(19) . . . . ?
N04 C13 C12 C11 -118.72(18) . . . . ?
C14 C13 C12 C11 61.6(3) . . . . ?
C01 N01 C18 C17 -68.43(16) . . . 2_656 ?
C07 N01 C18 C17 174.76(13) . . . 2_656 ?
Ca01 N01 C18 C17 51.44(15) . . . 2_656 ?
O01 N03 C08 C09 171.93(14) . . . . ?
C12 N03 C08 C09 -7.5(2) . . . . ?
Ca01 N03 C08 C09 -143.41(13) . . . . ?
O01 N03 C08 C07 -6.0(2) . . . . ?
C12 N03 C08 C07 174.60(14) . . . . ?
Ca01 N03 C08 C07 38.68(15) . . . . ?
C10 C09 C08 N03 2.0(2) . . . . ?
C10 C09 C08 C07 179.79(16) . . . . ?
N01 C07 C08 N03 -69.28(18) . . . . ?
N01 C07 C08 C09 112.94(17) . . . . ?
N02 C02 C03 C04 -2.0(3) . . . . ?
C01 C02 C03 C04 174.72(16) . . . . ?
C08 C09 C10 C11 3.3(3) . . . . ?
C12 C11 C10 C09 -3.4(3) . . . . ?
C13 C14 C15 C16 -0.4(3) . . . . ?
N02 C06 C05 C04 0.1(3) . . . . ?
C06 C06 C05 C04 180.00(19) 2_656 . . . ?
C02 C03 C04 C05 -0.9(3) . . . . ?
C06 C05 C04 C03 1.8(3) . . . . ?
C14 C15 C16 C17 1.3(3) . . . . ?
N04 C17 C16 C15 0.2(3) . . . . ?
C18 C17 C16 C15 -178.42(16) 2_656 . . . ?
O03T S01T C01T F03T -57.42(17) . . . . ?
O02T S01T C01T F03T -177.74(16) . . . . ?
O01T S01T C01T F03T 61.08(17) . . . . ?
O03T S01T C01T F01T -178.91(14) . . . . ?
O02T S01T C01T F01T 60.77(17) . . . . ?
O01T S01T C01T F01T -60.42(16) . . . . ?
O03T S01T C01T F02T 61.87(16) . . . . ?
O02T S01T C01T F02T -58.45(17) . . . . ?
O01T S01T C01T F02T -179.64(14) . . . . ?

_refine_diff_density_max         1.356
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.077



