# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_JH023
_database_code_depnum_ccdc_archive 'CCDC 1995095'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2020-04-06 deposited with the CCDC.	2020-09-07 downloaded from the CCDC.
;


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C42 H68 Ca N2 O6'
_chemical_formula_sum            'C42 H68 Ca N2 O6'
_chemical_formula_weight         737.06
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'I b c a'
_space_group_name_Hall           '-I 2b 2c'
_space_group_IT_number           73
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'x+1/2, -y, z'
'-x, y, z+1/2'

_cell_length_a                   16.4124(8)
_cell_length_b                   18.4546(10)
_cell_length_c                   27.6735(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8381.9(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9993
_cell_measurement_theta_min      2.4819
_cell_measurement_theta_max      27.4769
_cell_measurement_wavelength     0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3216
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_T_max  0.990

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.0422
_diffrn_reflns_av_uneti/neti     0.0301
_diffrn_reflns_number            24748
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.322
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_reflns_number_total             4775
_reflns_number_gt                4003
_reflns_threshold_expression     >2sigma(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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2018)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0521P)²+27.9870P] 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         4775
_refine_ls_number_parameters     238
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.1100
_refine_ls_wR_factor_gt          0.1008
_refine_ls_goodness_of_fit_ref   0.811
_refine_ls_restrained_S_all      0.811
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.002
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.055

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.65054(2) 0.500000 0.250000 0.01110(10) Uani 1 2 d S T P A .
C1 C 0.58346(12) 0.57401(10) 0.14560(6) 0.0284(4) Uani 1 1 d . . . . .
H1A H 0.543185 0.586738 0.120353 0.034 Uiso 1 1 calc R U . . .
H1B H 0.626101 0.543346 0.130694 0.034 Uiso 1 1 calc R U . . .
O2 O 0.54455(8) 0.53549(7) 0.18345(6) 0.0367(4) Uani 1 1 d . . . . .
C3A C 0.4705(5) 0.4886(4) 0.1875(3) 0.0347(6) Uani 0.285(4) 1 d . . P A 1
H3A1 H 0.431881 0.510931 0.210629 0.042 Uiso 0.285(4) 1 calc R U P A 1
H3A2 H 0.443232 0.486005 0.155651 0.042 Uiso 0.285(4) 1 calc R U P A 1
C4A C 0.4885(7) 0.4208(6) 0.2025(3) 0.0347(6) Uani 0.285(4) 1 d . . P A 1
H4A1 H 0.468856 0.387341 0.177059 0.042 Uiso 0.285(4) 1 calc R U P A 1
H4A2 H 0.454748 0.411423 0.231501 0.042 Uiso 0.285(4) 1 calc R U P A 1
C3B C 0.50497(18) 0.47477(15) 0.15761(12) 0.0347(6) Uani 0.715(4) 1 d . . P A 2
H3B1 H 0.450969 0.490557 0.145644 0.042 Uiso 0.715(4) 1 calc R U P A 2
H3B2 H 0.538526 0.461026 0.129329 0.042 Uiso 0.715(4) 1 calc R U P A 2
C4B C 0.4954(3) 0.4150(2) 0.18756(13) 0.0347(6) Uani 0.715(4) 1 d . . P A 2
H4B1 H 0.480329 0.372349 0.167789 0.042 Uiso 0.715(4) 1 calc R U P A 2
H4B2 H 0.450348 0.424363 0.210549 0.042 Uiso 0.715(4) 1 calc R U P A 2
O5 O 0.56807(7) 0.39934(6) 0.21397(4) 0.0220(3) Uani 1 1 d . . . . .
C6 C 0.57484(12) 0.32740(9) 0.23070(7) 0.0269(4) Uani 1 1 d . . . . .
H6A H 0.568536 0.293021 0.203494 0.032 Uiso 1 1 calc R U . . .
H6B H 0.531895 0.317160 0.254878 0.032 Uiso 1 1 calc R U . . .
C7 C 0.65831(11) 0.31924(9) 0.25334(7) 0.0239(4) Uani 1 1 d . . . . .
H7A H 0.663543 0.269866 0.266981 0.029 Uiso 1 1 calc R U . . .
H7B H 0.700407 0.324907 0.228000 0.029 Uiso 1 1 calc R U . . .
N8 N 0.67291(8) 0.37280(7) 0.29183(5) 0.0148(3) Uani 1 1 d . . . . .
C9 C 0.62088(10) 0.35868(9) 0.33434(6) 0.0226(3) Uani 1 1 d . . . . .
H9A H 0.654028 0.335184 0.359788 0.027 Uiso 1 1 calc R U . . .
H9B H 0.577009 0.324591 0.325064 0.027 Uiso 1 1 calc R U . . .
O11 O 0.74001(7) 0.52341(6) 0.30934(4) 0.0170(2) Uani 1 1 d . . . . .
C12 C 0.77502(9) 0.49213(8) 0.34646(5) 0.0133(3) Uani 1 1 d . . . . .
C13 C 0.80404(9) 0.53170(8) 0.38785(5) 0.0153(3) Uani 1 1 d . . . . .
C14 C 0.84000(9) 0.49375(9) 0.42575(5) 0.0158(3) Uani 1 1 d . . . . .
H14 H 0.858732 0.520677 0.452818 0.019 Uiso 1 1 calc R U . . .
C15 C 0.85034(9) 0.41839(9) 0.42652(5) 0.0156(3) Uani 1 1 d . . . . .
C16 C 0.82215(9) 0.38070(8) 0.38627(5) 0.0155(3) Uani 1 1 d . . . . .
H16 H 0.827796 0.329481 0.385397 0.019 Uiso 1 1 calc R U . . .
C17 C 0.78584(9) 0.41590(8) 0.34720(5) 0.0138(3) Uani 1 1 d . . . . .
C18 C 0.76161(9) 0.37191(8) 0.30359(5) 0.0160(3) Uani 1 1 d . . . . .
H18A H 0.792109 0.390234 0.275246 0.019 Uiso 1 1 calc R U . . .
H18B H 0.778531 0.321043 0.308939 0.019 Uiso 1 1 calc R U . . .
C19 C 0.79646(12) 0.61443(9) 0.38878(6) 0.0254(4) Uani 1 1 d . . . . .
C20 C 0.70595(14) 0.63606(11) 0.38655(8) 0.0373(5) Uani 1 1 d . . . . .
H20A H 0.680668 0.614030 0.358029 0.056 Uiso 1 1 calc R U . . .
H20B H 0.701441 0.688916 0.384459 0.056 Uiso 1 1 calc R U . . .
H20C H 0.678123 0.618995 0.415744 0.056 Uiso 1 1 calc R U . . .
C21 C 0.84273(14) 0.64667(10) 0.34562(8) 0.0352(5) Uani 1 1 d . . . . .
H21A H 0.822256 0.625189 0.315598 0.053 Uiso 1 1 calc R U . . .
H21B H 0.900988 0.636143 0.348922 0.053 Uiso 1 1 calc R U . . .
H21C H 0.834466 0.699244 0.344801 0.053 Uiso 1 1 calc R U . . .
C22 C 0.83300(16) 0.64854(11) 0.43471(8) 0.0431(6) Uani 1 1 d . . . . .
H22A H 0.825569 0.701213 0.433687 0.065 Uiso 1 1 calc R U . . .
H22B H 0.891276 0.637274 0.436424 0.065 Uiso 1 1 calc R U . . .
H22C H 0.805401 0.628859 0.463234 0.065 Uiso 1 1 calc R U . . .
C23 C 0.89539(10) 0.38066(10) 0.46837(6) 0.0230(4) Uani 1 1 d . . . . .
C24 C 0.98684(12) 0.39335(15) 0.46282(8) 0.0459(6) Uani 1 1 d . . . . .
H24A H 1.006117 0.369736 0.433234 0.069 Uiso 1 1 calc R U . . .
H24B H 1.015486 0.372949 0.490755 0.069 Uiso 1 1 calc R U . . .
H24C H 0.997602 0.445501 0.460909 0.069 Uiso 1 1 calc R U . . .
C25 C 0.86837(15) 0.41110(13) 0.51741(7) 0.0422(5) Uani 1 1 d . . . . .
H25A H 0.896890 0.385399 0.543379 0.063 Uiso 1 1 calc R U . . .
H25B H 0.809462 0.404487 0.521161 0.063 Uiso 1 1 calc R U . . .
H25C H 0.881496 0.462844 0.519015 0.063 Uiso 1 1 calc R U . . .
C26 C 0.87951(17) 0.29916(12) 0.46904(8) 0.0459(6) Uani 1 1 d . . . . .
H26A H 0.902202 0.277151 0.439758 0.069 Uiso 1 1 calc R U . . .
H26B H 0.820671 0.290283 0.470245 0.069 Uiso 1 1 calc R U . . .
H26C H 0.905452 0.277714 0.497553 0.069 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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 O11 2.2449(11) . ?
Ca1 O11 2.2449(11) 8_455 ?
Ca1 O5 2.5054(11) . ?
Ca1 O5 2.5054(11) 8_455 ?
Ca1 O2 2.6167(13) . ?
Ca1 O2 2.6167(13) 8_455 ?
Ca1 N8 2.6430(13) 8_455 ?
Ca1 N8 2.6430(13) . ?
C1 O2 1.418(2) . ?
C1 C9 1.493(3) 8_455 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
O2 C3B 1.480(3) . ?
O2 C3A 1.497(7) . ?
C3A C4A 1.351(13) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A O5 1.402(11) . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
C3B C4B 1.389(5) . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
C4B O5 1.429(4) . ?
C4B H4B1 0.9900 . ?
C4B H4B2 0.9900 . ?
O5 C6 1.410(2) . ?
C6 C7 1.514(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N8 1.4726(19) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
N8 C9 1.477(2) . ?
N8 C18 1.4918(19) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
O11 C12 1.3110(18) . ?
C12 C17 1.418(2) . ?
C12 C13 1.439(2) . ?
C13 C14 1.392(2) . ?
C13 C19 1.532(2) . ?
C14 C15 1.401(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(2) . ?
C15 C23 1.541(2) . ?
C16 C17 1.395(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.508(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C21 1.535(3) . ?
C19 C20 1.539(3) . ?
C19 C22 1.540(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C26 1.527(3) . ?
C23 C24 1.527(3) . ?
C23 C25 1.534(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

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
O11 Ca1 O11 98.30(6) . 8_455 ?
O11 Ca1 O5 141.92(4) . . ?
O11 Ca1 O5 85.39(4) 8_455 . ?
O11 Ca1 O5 85.39(4) . 8_455 ?
O11 Ca1 O5 141.92(4) 8_455 8_455 ?
O5 Ca1 O5 114.60(6) . 8_455 ?
O11 Ca1 O2 154.36(4) . . ?
O11 Ca1 O2 88.17(5) 8_455 . ?
O5 Ca1 O2 63.02(4) . . ?
O5 Ca1 O2 74.66(5) 8_455 . ?
O11 Ca1 O2 88.17(5) . 8_455 ?
O11 Ca1 O2 154.36(4) 8_455 8_455 ?
O5 Ca1 O2 74.65(5) . 8_455 ?
O5 Ca1 O2 63.02(4) 8_455 8_455 ?
O2 Ca1 O2 96.67(7) . 8_455 ?
O11 Ca1 N8 93.36(4) . 8_455 ?
O11 Ca1 N8 76.09(4) 8_455 8_455 ?
O5 Ca1 N8 124.01(4) . 8_455 ?
O5 Ca1 N8 65.84(4) 8_455 8_455 ?
O2 Ca1 N8 64.01(4) . 8_455 ?
O2 Ca1 N8 128.53(4) 8_455 8_455 ?
O11 Ca1 N8 76.09(4) . . ?
O11 Ca1 N8 93.36(4) 8_455 . ?
O5 Ca1 N8 65.84(4) . . ?
O5 Ca1 N8 124.01(4) 8_455 . ?
O2 Ca1 N8 128.53(4) . . ?
O2 Ca1 N8 64.01(4) 8_455 . ?
N8 Ca1 N8 164.03(6) 8_455 . ?
O2 C1 C9 109.13(14) . 8_455 ?
O2 C1 H1A 109.9 . . ?
C9 C1 H1A 109.9 8_455 . ?
O2 C1 H1B 109.9 . . ?
C9 C1 H1B 109.9 8_455 . ?
H1A C1 H1B 108.3 . . ?
C1 O2 C3B 102.74(18) . . ?
C1 O2 C3A 135.4(3) . . ?
C1 O2 Ca1 110.25(10) . . ?
C3B O2 Ca1 116.26(12) . . ?
C3A O2 Ca1 110.0(3) . . ?
C4A C3A O2 112.4(7) . . ?
C4A C3A H3A1 109.1 . . ?
O2 C3A H3A1 109.1 . . ?
C4A C3A H3A2 109.1 . . ?
O2 C3A H3A2 109.1 . . ?
H3A1 C3A H3A2 107.9 . . ?
C3A C4A O5 122.3(9) . . ?
C3A C4A H4A1 106.7 . . ?
O5 C4A H4A1 106.7 . . ?
C3A C4A H4A2 106.7 . . ?
O5 C4A H4A2 106.8 . . ?
H4A1 C4A H4A2 106.6 . . ?
C4B C3B O2 111.3(2) . . ?
C4B C3B H3B1 109.4 . . ?
O2 C3B H3B1 109.4 . . ?
C4B C3B H3B2 109.4 . . ?
O2 C3B H3B2 109.4 . . ?
H3B1 C3B H3B2 108.0 . . ?
C3B C4B O5 111.8(3) . . ?
C3B C4B H4B1 109.3 . . ?
O5 C4B H4B1 109.3 . . ?
C3B C4B H4B2 109.3 . . ?
O5 C4B H4B2 109.3 . . ?
H4B1 C4B H4B2 107.9 . . ?
C4A O5 C6 114.4(5) . . ?
C6 O5 C4B 115.10(19) . . ?
C4A O5 Ca1 112.6(4) . . ?
C6 O5 Ca1 121.66(9) . . ?
C4B O5 Ca1 120.31(18) . . ?
O5 C6 C7 107.50(13) . . ?
O5 C6 H6A 110.2 . . ?
C7 C6 H6A 110.2 . . ?
O5 C6 H6B 110.2 . . ?
C7 C6 H6B 110.2 . . ?
H6A C6 H6B 108.5 . . ?
N8 C7 C6 112.32(14) . . ?
N8 C7 H7A 109.1 . . ?
C6 C7 H7A 109.1 . . ?
N8 C7 H7B 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
C7 N8 C9 111.32(13) . . ?
C7 N8 C18 108.01(12) . . ?
C9 N8 C18 112.87(12) . . ?
C7 N8 Ca1 104.88(9) . . ?
C9 N8 Ca1 115.16(10) . . ?
C18 N8 Ca1 103.94(9) . . ?
N8 C9 C1 112.79(13) . 8_455 ?
N8 C9 H9A 109.0 . . ?
C1 C9 H9A 109.0 8_455 . ?
N8 C9 H9B 109.0 . . ?
C1 C9 H9B 109.0 8_455 . ?
H9A C9 H9B 107.8 . . ?
C12 O11 Ca1 140.83(10) . . ?
O11 C12 C17 120.19(13) . . ?
O11 C12 C13 123.04(13) . . ?
C17 C12 C13 116.77(13) . . ?
C14 C13 C12 118.97(14) . . ?
C14 C13 C19 121.53(14) . . ?
C12 C13 C19 119.48(13) . . ?
C13 C14 C15 124.19(14) . . ?
C13 C14 H14 117.9 . . ?
C15 C14 H14 117.9 . . ?
C16 C15 C14 116.33(14) . . ?
C16 C15 C23 122.35(14) . . ?
C14 C15 C23 121.21(14) . . ?
C15 C16 C17 121.96(14) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C16 C17 C12 121.77(14) . . ?
C16 C17 C18 118.83(13) . . ?
C12 C17 C18 119.32(13) . . ?
N8 C18 C17 115.21(12) . . ?
N8 C18 H18A 108.5 . . ?
C17 C18 H18A 108.5 . . ?
N8 C18 H18B 108.5 . . ?
C17 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C13 C19 C21 109.45(15) . . ?
C13 C19 C20 109.64(15) . . ?
C21 C19 C20 110.22(16) . . ?
C13 C19 C22 112.94(15) . . ?
C21 C19 C22 106.92(17) . . ?
C20 C19 C22 107.63(16) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C26 C23 C24 108.68(19) . . ?
C26 C23 C25 107.50(17) . . ?
C24 C23 C25 108.49(17) . . ?
C26 C23 C15 111.87(14) . . ?
C24 C23 C15 109.07(14) . . ?
C25 C23 C15 111.15(15) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 C1 O2 C3B 175.26(17) 8_455 . . . ?
C9 C1 O2 C3A 146.6(5) 8_455 . . . ?
C9 C1 O2 Ca1 -60.21(15) 8_455 . . . ?
C1 O2 C3A C4A 119.7(6) . . . . ?
Ca1 O2 C3A C4A -33.6(8) . . . . ?
O2 C3A C4A O5 1.7(12) . . . . ?
C1 O2 C3B C4B 153.1(3) . . . . ?
Ca1 O2 C3B C4B 32.6(3) . . . . ?
O2 C3B C4B O5 -46.5(4) . . . . ?
C3A C4A O5 C6 177.7(7) . . . . ?
C3A C4A O5 Ca1 33.3(10) . . . . ?
C3B C4B O5 C6 -157.5(3) . . . . ?
C3B C4B O5 Ca1 41.5(4) . . . . ?
C4A O5 C6 C7 -165.6(5) . . . . ?
C4B O5 C6 C7 174.7(2) . . . . ?
Ca1 O5 C6 C7 -24.69(19) . . . . ?
O5 C6 C7 N8 55.8(2) . . . . ?
C6 C7 N8 C9 68.62(18) . . . . ?
C6 C7 N8 C18 -166.94(14) . . . . ?
C6 C7 N8 Ca1 -56.55(16) . . . . ?
C7 N8 C9 C1 -136.18(15) . . . 8_455 ?
C18 N8 C9 C1 102.16(16) . . . 8_455 ?
Ca1 N8 C9 C1 -16.98(17) . . . 8_455 ?
Ca1 O11 C12 C17 26.6(2) . . . . ?
Ca1 O11 C12 C13 -153.40(12) . . . . ?
O11 C12 C13 C14 179.59(14) . . . . ?
C17 C12 C13 C14 -0.4(2) . . . . ?
O11 C12 C13 C19 -1.8(2) . . . . ?
C17 C12 C13 C19 178.28(14) . . . . ?
C12 C13 C14 C15 0.1(2) . . . . ?
C19 C13 C14 C15 -178.51(15) . . . . ?
C13 C14 C15 C16 0.0(2) . . . . ?
C13 C14 C15 C23 176.25(14) . . . . ?
C14 C15 C16 C17 0.2(2) . . . . ?
C23 C15 C16 C17 -176.01(14) . . . . ?
C15 C16 C17 C12 -0.5(2) . . . . ?
C15 C16 C17 C18 176.21(14) . . . . ?
O11 C12 C17 C16 -179.39(14) . . . . ?
C13 C12 C17 C16 0.6(2) . . . . ?
O11 C12 C17 C18 3.9(2) . . . . ?
C13 C12 C17 C18 -176.14(13) . . . . ?
C7 N8 C18 C17 -171.71(13) . . . . ?
C9 N8 C18 C17 -48.20(18) . . . . ?
Ca1 N8 C18 C17 77.26(13) . . . . ?
C16 C17 C18 N8 119.11(15) . . . . ?
C12 C17 C18 N8 -64.08(18) . . . . ?
C14 C13 C19 C21 119.61(17) . . . . ?
C12 C13 C19 C21 -59.01(19) . . . . ?
C14 C13 C19 C20 -119.39(17) . . . . ?
C12 C13 C19 C20 62.0(2) . . . . ?
C14 C13 C19 C22 0.6(2) . . . . ?
C12 C13 C19 C22 -178.00(17) . . . . ?
C16 C15 C23 C26 -19.6(2) . . . . ?
C14 C15 C23 C26 164.37(17) . . . . ?
C16 C15 C23 C24 100.7(2) . . . . ?
C14 C15 C23 C24 -75.4(2) . . . . ?
C16 C15 C23 C25 -139.75(17) . . . . ?
C14 C15 C23 C25 44.2(2) . . . . ?

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR JH023                                                  #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
####################################################################### 
# 
# 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_JH022
_database_code_depnum_ccdc_archive 'CCDC 1995099'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2020-04-06 deposited with the CCDC.	2020-09-07 downloaded from the CCDC.
;


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C20 H28 F12 N2 O6 Sr'
_chemical_formula_sum            'C20 H28 F12 N2 O6 Sr'
_chemical_formula_weight         708.06
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
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                   21.6408(16)
_cell_length_b                   8.7328(8)
_cell_length_c                   14.8071(13)
_cell_angle_alpha                90
_cell_angle_beta                 112.570(3)
_cell_angle_gamma                90
_cell_volume                     2584.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9727
_cell_measurement_theta_min      2.7446
_cell_measurement_theta_max      27.5336
_cell_measurement_wavelength     0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1424
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_T_max  0.856

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.0364
_diffrn_reflns_av_uneti/neti     0.0183
_diffrn_reflns_number            29295
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.980
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             2964
_reflns_number_gt                2820
_reflns_threshold_expression     >2sigma(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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2018)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0233P)²+1.9750P] 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         2964
_refine_ls_number_parameters     186
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0187
_refine_ls_wR_factor_ref         0.0469
_refine_ls_wR_factor_gt          0.0461
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.057

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
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'
Sr Sr -1.5307 3.2498 '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'

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
C1 C 0.44385(7) 0.31659(17) 0.48351(9) 0.0203(3) Uani 1 1 d . . . . .
H1A H 0.420492 0.217144 0.464343 0.024 Uiso 1 1 calc R U . . .
H1B H 0.460825 0.347075 0.432852 0.024 Uiso 1 1 calc R U . . .
O2 O 0.49856(5) 0.30278(11) 0.57693(6) 0.01688(19) Uani 1 1 d . . . . .
C3 C 0.53713(7) 0.16772(16) 0.58169(10) 0.0212(3) Uani 1 1 d . . . . .
H3A H 0.542388 0.152348 0.518775 0.025 Uiso 1 1 calc R U . . .
H3B H 0.514011 0.077130 0.594055 0.025 Uiso 1 1 calc R U . . .
C4 C 0.60423(7) 0.18577(17) 0.66253(10) 0.0210(3) Uani 1 1 d . . . . .
H4A H 0.632008 0.094227 0.665873 0.025 Uiso 1 1 calc R U . . .
H4B H 0.627324 0.276300 0.650034 0.025 Uiso 1 1 calc R U . . .
O5 O 0.59572(4) 0.20443(10) 0.75268(7) 0.01589(18) Uani 1 1 d . . . . .
C6 C 0.65966(7) 0.22039(16) 0.83055(10) 0.0203(3) Uani 1 1 d . . . . .
H6A H 0.685555 0.302310 0.814821 0.024 Uiso 1 1 calc R U . . .
H6B H 0.685059 0.123455 0.839566 0.024 Uiso 1 1 calc R U . . .
C7 C 0.64942(7) 0.26002(16) 0.92295(10) 0.0186(3) Uani 1 1 d . . . . .
H7A H 0.619291 0.183094 0.933605 0.022 Uiso 1 1 calc R U . . .
H7B H 0.692996 0.254085 0.978998 0.022 Uiso 1 1 calc R U . . .
N8 N 0.62072(5) 0.41375(12) 0.92071(8) 0.0143(2) Uani 1 1 d . . . . .
C9 C 0.60370(7) 0.43634(16) 1.00769(9) 0.0191(3) Uani 1 1 d . . . . .
H9A H 0.583206 0.538734 1.003875 0.023 Uiso 1 1 calc R U . . .
H9B H 0.645344 0.433823 1.067231 0.023 Uiso 1 1 calc R U . . .
C10 C 0.66700(7) 0.53496(16) 0.91573(9) 0.0188(3) Uani 1 1 d . . . . .
H10A H 0.709444 0.487374 0.919497 0.023 Uiso 1 1 calc R U . . .
H10B H 0.677294 0.603935 0.972714 0.023 Uiso 1 1 calc R U . . .
C11 C 0.63672(6) 0.63220(15) 0.81853(9) 0.0151(2) Uani 1 1 d . . . . .
O12 O 0.59309(4) 0.55608(11) 0.74160(6) 0.01583(18) Uani 1 1 d . . . . .
C13 C 0.69676(7) 0.68817(17) 0.79493(10) 0.0218(3) Uani 1 1 d . . . . .
F14 F 0.72727(5) 0.56967(11) 0.77180(7) 0.0328(2) Uani 1 1 d . . . . .
F15 F 0.67943(5) 0.78484(11) 0.71891(7) 0.0309(2) Uani 1 1 d . . . . .
F16 F 0.74415(5) 0.76052(13) 0.87058(7) 0.0385(3) Uani 1 1 d . . . . .
C17 C 0.60158(7) 0.77317(16) 0.83958(10) 0.0218(3) Uani 1 1 d . . . . .
F18 F 0.57627(5) 0.86857(10) 0.76397(7) 0.0319(2) Uani 1 1 d . . . . .
F19 F 0.63979(5) 0.85967(11) 0.91675(8) 0.0398(2) Uani 1 1 d . . . . .
F20 F 0.54934(4) 0.72490(11) 0.86117(7) 0.0287(2) Uani 1 1 d . . . . .
Sr1 Sr 0.500000 0.40998(2) 0.750000 0.00964(5) Uani 1 2 d S T P . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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
C1 O2 1.4396(15) . ?
C1 C9 1.5074(19) 2_656 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
O2 C3 1.4311(16) . ?
O2 Sr1 2.7172(9) . ?
C3 C4 1.494(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 O5 1.4252(16) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
O5 C6 1.4280(16) . ?
O5 Sr1 2.7297(9) . ?
C6 C7 1.5079(19) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N8 1.4742(17) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
N8 C10 1.4784(17) . ?
N8 C9 1.4825(16) . ?
N8 Sr1 2.8542(11) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.5805(18) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 O12 1.3436(15) . ?
C11 C17 1.5405(19) . ?
C11 C13 1.5485(18) . ?
C11 Sr1 3.3534(12) . ?
O12 Sr1 2.4279(9) . ?
C13 F15 1.3402(17) . ?
C13 F14 1.3408(18) . ?
C13 F16 1.3505(15) . ?
C17 F18 1.3329(17) . ?
C17 F19 1.3545(16) . ?
C17 F20 1.3547(17) . ?
F20 Sr1 3.1724(10) . ?

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 C1 C9 108.18(10) . 2_656 ?
O2 C1 H1A 110.1 . . ?
C9 C1 H1A 110.1 2_656 . ?
O2 C1 H1B 110.1 . . ?
C9 C1 H1B 110.1 2_656 . ?
H1A C1 H1B 108.4 . . ?
C3 O2 C1 111.43(10) . . ?
C3 O2 Sr1 116.25(7) . . ?
C1 O2 Sr1 125.79(7) . . ?
O2 C3 C4 108.77(11) . . ?
O2 C3 H3A 109.9 . . ?
C4 C3 H3A 109.9 . . ?
O2 C3 H3B 109.9 . . ?
C4 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
O5 C4 C3 109.10(11) . . ?
O5 C4 H4A 109.9 . . ?
C3 C4 H4A 109.9 . . ?
O5 C4 H4B 109.9 . . ?
C3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
C4 O5 C6 109.50(10) . . ?
C4 O5 Sr1 115.58(7) . . ?
C6 O5 Sr1 116.26(7) . . ?
O5 C6 C7 108.70(10) . . ?
O5 C6 H6A 110.0 . . ?
C7 C6 H6A 110.0 . . ?
O5 C6 H6B 110.0 . . ?
C7 C6 H6B 110.0 . . ?
H6A C6 H6B 108.3 . . ?
N8 C7 C6 113.32(11) . . ?
N8 C7 H7A 108.9 . . ?
C6 C7 H7A 108.9 . . ?
N8 C7 H7B 108.9 . . ?
C6 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C7 N8 C10 111.44(11) . . ?
C7 N8 C9 110.16(10) . . ?
C10 N8 C9 110.30(10) . . ?
C7 N8 Sr1 104.12(7) . . ?
C10 N8 Sr1 111.81(7) . . ?
C9 N8 Sr1 108.83(7) . . ?
N8 C9 C1 112.84(11) . 2_656 ?
N8 C9 H9A 109.0 . . ?
C1 C9 H9A 109.0 2_656 . ?
N8 C9 H9B 109.0 . . ?
C1 C9 H9B 109.0 2_656 . ?
H9A C9 H9B 107.8 . . ?
N8 C10 C11 112.21(10) . . ?
N8 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
N8 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
O12 C11 C17 109.03(11) . . ?
O12 C11 C13 110.01(10) . . ?
C17 C11 C13 108.39(11) . . ?
O12 C11 C10 114.65(11) . . ?
C17 C11 C10 108.03(11) . . ?
C13 C11 C10 106.53(10) . . ?
C17 C11 Sr1 94.41(7) . . ?
C13 C11 Sr1 146.48(8) . . ?
C10 C11 Sr1 88.51(7) . . ?
C11 O12 Sr1 122.91(8) . . ?
F15 C13 F14 106.15(11) . . ?
F15 C13 F16 106.29(12) . . ?
F14 C13 F16 106.34(12) . . ?
F15 C13 C11 113.56(11) . . ?
F14 C13 C11 110.62(11) . . ?
F16 C13 C11 113.35(11) . . ?
F18 C17 F19 106.32(12) . . ?
F18 C17 F20 106.36(12) . . ?
F19 C17 F20 105.60(12) . . ?
F18 C17 C11 113.90(12) . . ?
F19 C17 C11 115.30(12) . . ?
F20 C17 C11 108.69(11) . . ?
C17 F20 Sr1 107.01(8) . . ?
O12 Sr1 O12 116.59(5) . 2_656 ?
O12 Sr1 O2 121.33(3) . 2_656 ?
O12 Sr1 O2 80.91(3) 2_656 2_656 ?
O12 Sr1 O2 80.92(3) . . ?
O12 Sr1 O2 121.33(3) 2_656 . ?
O2 Sr1 O2 139.69(4) 2_656 . ?
O12 Sr1 O5 72.92(3) . . ?
O12 Sr1 O5 170.00(3) 2_656 . ?
O2 Sr1 O5 91.48(3) 2_656 . ?
O2 Sr1 O5 61.39(3) . . ?
O12 Sr1 O5 170.00(3) . 2_656 ?
O12 Sr1 O5 72.92(3) 2_656 2_656 ?
O2 Sr1 O5 61.39(3) 2_656 2_656 ?
O2 Sr1 O5 91.48(3) . 2_656 ?
O5 Sr1 O5 97.77(4) . 2_656 ?
O12 Sr1 N8 62.86(3) . . ?
O12 Sr1 N8 116.36(3) 2_656 . ?
O2 Sr1 N8 59.57(3) 2_656 . ?
O2 Sr1 N8 120.96(3) . . ?
O5 Sr1 N8 64.10(3) . . ?
O5 Sr1 N8 116.87(3) 2_656 . ?
O12 Sr1 N8 116.36(3) . 2_656 ?
O12 Sr1 N8 62.86(3) 2_656 2_656 ?
O2 Sr1 N8 120.96(3) 2_656 2_656 ?
O2 Sr1 N8 59.57(3) . 2_656 ?
O5 Sr1 N8 116.87(3) . 2_656 ?
O5 Sr1 N8 64.10(3) 2_656 2_656 ?
N8 Sr1 N8 178.68(4) . 2_656 ?
O12 Sr1 F20 56.66(3) . . ?
O12 Sr1 F20 68.81(3) 2_656 . ?
O2 Sr1 F20 85.96(3) 2_656 . ?
O2 Sr1 F20 131.90(3) . . ?
O5 Sr1 F20 117.39(3) . . ?
O5 Sr1 F20 132.85(2) 2_656 . ?
N8 Sr1 F20 61.25(3) . . ?
N8 Sr1 F20 117.45(3) 2_656 . ?
O12 Sr1 F20 68.81(3) . 2_656 ?
O12 Sr1 F20 56.66(3) 2_656 2_656 ?
O2 Sr1 F20 131.90(3) 2_656 2_656 ?
O2 Sr1 F20 85.96(3) . 2_656 ?
O5 Sr1 F20 132.85(2) . 2_656 ?
O5 Sr1 F20 117.39(3) 2_656 2_656 ?
N8 Sr1 F20 117.45(3) . 2_656 ?
N8 Sr1 F20 61.25(3) 2_656 2_656 ?
F20 Sr1 F20 59.80(3) . 2_656 ?
O12 Sr1 C11 109.48(3) . 2_656 ?
O12 Sr1 C11 19.66(3) 2_656 2_656 ?
O2 Sr1 C11 100.03(3) 2_656 2_656 ?
O2 Sr1 C11 102.98(3) . 2_656 ?
O5 Sr1 C11 164.03(3) . 2_656 ?
O5 Sr1 C11 78.44(3) 2_656 2_656 ?
N8 Sr1 C11 131.51(3) . 2_656 ?
N8 Sr1 C11 47.46(3) 2_656 2_656 ?
F20 Sr1 C11 74.78(3) . 2_656 ?
F20 Sr1 C11 42.19(3) 2_656 2_656 ?
O12 Sr1 C11 19.66(3) . . ?
O12 Sr1 C11 109.48(3) 2_656 . ?
O2 Sr1 C11 102.98(3) 2_656 . ?
O2 Sr1 C11 100.03(3) . . ?
O5 Sr1 C11 78.44(3) . . ?
O5 Sr1 C11 164.03(3) 2_656 . ?
N8 Sr1 C11 47.46(3) . . ?
N8 Sr1 C11 131.51(3) 2_656 . ?
F20 Sr1 C11 42.19(3) . . ?
F20 Sr1 C11 74.78(3) 2_656 . ?
C11 Sr1 C11 109.28(5) 2_656 . ?

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
C9 C1 O2 C3 166.03(11) 2_656 . . . ?
C9 C1 O2 Sr1 15.71(15) 2_656 . . . ?
C1 O2 C3 C4 160.63(11) . . . . ?
Sr1 O2 C3 C4 -45.98(13) . . . . ?
O2 C3 C4 O5 60.83(14) . . . . ?
C3 C4 O5 C6 179.48(11) . . . . ?
C3 C4 O5 Sr1 -46.91(13) . . . . ?
C4 O5 C6 C7 172.86(11) . . . . ?
Sr1 O5 C6 C7 39.60(13) . . . . ?
O5 C6 C7 N8 -68.02(14) . . . . ?
C6 C7 N8 C10 -64.79(14) . . . . ?
C6 C7 N8 C9 172.43(11) . . . . ?
C6 C7 N8 Sr1 55.89(11) . . . . ?
C7 N8 C9 C1 -56.94(14) . . . 2_656 ?
C10 N8 C9 C1 179.62(11) . . . 2_656 ?
Sr1 N8 C9 C1 56.62(12) . . . 2_656 ?
C7 N8 C10 C11 117.32(12) . . . . ?
C9 N8 C10 C11 -119.99(12) . . . . ?
Sr1 N8 C10 C11 1.25(13) . . . . ?
N8 C10 C11 O12 -28.61(16) . . . . ?
N8 C10 C11 C17 93.17(13) . . . . ?
N8 C10 C11 C13 -150.55(11) . . . . ?
N8 C10 C11 Sr1 -0.99(10) . . . . ?
C17 C11 O12 Sr1 -71.53(12) . . . . ?
C13 C11 O12 Sr1 169.72(8) . . . . ?
C10 C11 O12 Sr1 49.70(14) . . . . ?
O12 C11 C13 F15 61.09(15) . . . . ?
C17 C11 C13 F15 -58.04(14) . . . . ?
C10 C11 C13 F15 -174.07(11) . . . . ?
Sr1 C11 C13 F15 72.4(2) . . . . ?
O12 C11 C13 F14 -58.13(15) . . . . ?
C17 C11 C13 F14 -177.27(11) . . . . ?
C10 C11 C13 F14 66.70(13) . . . . ?
Sr1 C11 C13 F14 -46.8(2) . . . . ?
O12 C11 C13 F16 -177.47(12) . . . . ?
C17 C11 C13 F16 63.40(15) . . . . ?
C10 C11 C13 F16 -52.63(15) . . . . ?
Sr1 C11 C13 F16 -166.14(11) . . . . ?
O12 C11 C17 F18 -57.56(15) . . . . ?
C13 C11 C17 F18 62.19(14) . . . . ?
C10 C11 C17 F18 177.25(11) . . . . ?
Sr1 C11 C17 F18 -92.89(11) . . . . ?
O12 C11 C17 F19 179.10(11) . . . . ?
C13 C11 C17 F19 -61.15(15) . . . . ?
C10 C11 C17 F19 53.91(15) . . . . ?
Sr1 C11 C17 F19 143.77(10) . . . . ?
O12 C11 C17 F20 60.80(14) . . . . ?
C13 C11 C17 F20 -179.44(11) . . . . ?
C10 C11 C17 F20 -64.39(13) . . . . ?
Sr1 C11 C17 F20 25.48(10) . . . . ?
F18 C17 F20 Sr1 94.73(10) . . . . ?
F19 C17 F20 Sr1 -152.56(8) . . . . ?
C11 C17 F20 Sr1 -28.30(11) . . . . ?

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR JH022                                                  #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
####################################################################### 
# 
# 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_FAK14
_database_code_depnum_ccdc_archive 'CCDC 1995096'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2020-04-06 deposited with the CCDC.	2020-09-07 downloaded from the CCDC.
;


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C40 H64 Ca N2 O5, C4 H8 O'
_chemical_formula_sum            'C44 H72 Ca N2 O6'
_chemical_formula_weight         765.11
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
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                   32.4903(7)
_cell_length_b                   14.7726(4)
_cell_length_c                   18.2963(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.7960(10)
_cell_angle_gamma                90
_cell_volume                     8736.7(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9975
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      27.53
_cell_measurement_wavelength     0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.110
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3344
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_T_max  0.979

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.0291
_diffrn_reflns_av_uneti/neti     0.0302
_diffrn_reflns_number            31983
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.032
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_reflns_number_total             9970
_reflns_number_gt                8436
_reflns_threshold_expression     >2sigma(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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2017)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0471P)²+10.0153P] 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         9970
_refine_ls_number_parameters     496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.1025
_refine_ls_wR_factor_gt          0.0958
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.047

#...............................................................................
# .RES SHELXL file: job.res
# .HKL SHELXL file: job.hkl
#...............................................................................



# ............... End of .HKL file .............................................
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
O O 0.0106 0.0060 '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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.28506(2) 0.59997(2) 0.27516(2) 0.01268(7) Uani 1 1 d . . . . .
N1 N 0.25590(3) 0.60010(8) 0.12943(6) 0.0158(2) Uani 1 1 d . . . . .
C2 C 0.29017(4) 0.57604(10) 0.08563(7) 0.0213(3) Uani 1 1 d . . . . .
H2A H 0.305351 0.631646 0.074451 0.026 Uiso 1 1 calc R U . . .
H2B H 0.278650 0.548913 0.038463 0.026 Uiso 1 1 calc R U . . .
C3 C 0.31986(4) 0.50989(10) 0.12600(7) 0.0209(3) Uani 1 1 d . . . . .
H3A H 0.305087 0.453092 0.135330 0.025 Uiso 1 1 calc R U . . .
H3B H 0.342366 0.495228 0.095297 0.025 Uiso 1 1 calc R U . . .
O4 O 0.33719(3) 0.54817(7) 0.19479(5) 0.0200(2) Uani 1 1 d . . . . .
C5 C 0.37188(4) 0.60587(12) 0.18606(8) 0.0275(3) Uani 1 1 d . . . . .
H5A H 0.365179 0.647709 0.144286 0.033 Uiso 1 1 calc R U . . .
H5B H 0.396118 0.569039 0.175942 0.033 Uiso 1 1 calc R U . . .
C6 C 0.38153(4) 0.65876(11) 0.25599(8) 0.0242(3) Uani 1 1 d . . . . .
H6A H 0.390269 0.617209 0.297107 0.029 Uiso 1 1 calc R U . . .
H6B H 0.404314 0.701964 0.250570 0.029 Uiso 1 1 calc R U . . .
O7 O 0.34501(3) 0.70662(7) 0.27072(5) 0.01836(19) Uani 1 1 d . . . . .
C8 C 0.35359(4) 0.76729(9) 0.33199(7) 0.0194(3) Uani 1 1 d . . . . .
H8A H 0.370672 0.818649 0.317811 0.023 Uiso 1 1 calc R U . . .
H8B H 0.369039 0.735089 0.373576 0.023 Uiso 1 1 calc R U . . .
C9 C 0.31277(4) 0.80177(9) 0.35446(8) 0.0195(3) Uani 1 1 d . . . . .
H9A H 0.318269 0.839105 0.399318 0.023 Uiso 1 1 calc R U . . .
H9B H 0.299717 0.841298 0.315013 0.023 Uiso 1 1 calc R U . . .
N10 N 0.28349(3) 0.72912(7) 0.36887(6) 0.0148(2) Uani 1 1 d . . . . .
C11 C 0.24070(4) 0.76451(9) 0.36151(7) 0.0179(3) Uani 1 1 d . . . . .
H11A H 0.239207 0.816837 0.394939 0.021 Uiso 1 1 calc R U . . .
H11B H 0.221937 0.717046 0.377137 0.021 Uiso 1 1 calc R U . . .
C12 C 0.22574(4) 0.79379(9) 0.28408(7) 0.0192(3) Uani 1 1 d . . . . .
H12A H 0.195273 0.800577 0.278762 0.023 Uiso 1 1 calc R U . . .
H12B H 0.238207 0.852735 0.272973 0.023 Uiso 1 1 calc R U . . .
O13 O 0.23783(3) 0.72575(6) 0.23478(5) 0.0190(2) Uani 1 1 d . . . . .
C14 C 0.21506(4) 0.73449(10) 0.16369(7) 0.0219(3) Uani 1 1 d . . . . .
H14A H 0.210566 0.799260 0.151482 0.026 Uiso 1 1 calc R U . . .
H14B H 0.187722 0.704860 0.163585 0.026 Uiso 1 1 calc R U . . .
C15 C 0.23964(4) 0.69008(10) 0.10756(7) 0.0217(3) Uani 1 1 d . . . . .
H15A H 0.221745 0.684321 0.060682 0.026 Uiso 1 1 calc R U . . .
H15B H 0.263096 0.729985 0.098661 0.026 Uiso 1 1 calc R U . . .
O21 O 0.23214(3) 0.50350(7) 0.26944(5) 0.01815(19) Uani 1 1 d . . . . .
C22 C 0.19401(4) 0.51112(9) 0.23786(7) 0.0147(2) Uani 1 1 d . . . . .
C23 C 0.15832(4) 0.49748(9) 0.27604(7) 0.0157(2) Uani 1 1 d . . . . .
C24 C 0.11926(4) 0.51012(9) 0.23822(7) 0.0179(3) Uani 1 1 d . . . . .
H24 H 0.095786 0.503079 0.264732 0.022 Uiso 1 1 calc R U . . .
C25 C 0.11253(4) 0.53247(9) 0.16381(7) 0.0180(3) Uani 1 1 d . . . . .
C26 C 0.14770(4) 0.54125(9) 0.12648(7) 0.0172(3) Uani 1 1 d . . . . .
H26 H 0.144409 0.554701 0.075450 0.021 Uiso 1 1 calc R U . . .
C27 C 0.18738(4) 0.53094(9) 0.16156(7) 0.0149(2) Uani 1 1 d . . . . .
C28 C 0.22368(4) 0.52901(9) 0.11664(7) 0.0174(3) Uani 1 1 d . . . . .
H28A H 0.237450 0.469553 0.124677 0.021 Uiso 1 1 calc R U . . .
H28B H 0.212701 0.531750 0.064200 0.021 Uiso 1 1 calc R U . . .
C29 C 0.16280(4) 0.46926(10) 0.35730(7) 0.0194(3) Uani 1 1 d . . . . .
C30 C 0.18925(5) 0.38325(10) 0.36829(8) 0.0273(3) Uani 1 1 d . . . . .
H30A H 0.176247 0.334263 0.338094 0.041 Uiso 1 1 calc R U . . .
H30B H 0.191451 0.365496 0.420150 0.041 Uiso 1 1 calc R U . . .
H30C H 0.216942 0.395104 0.353653 0.041 Uiso 1 1 calc R U . . .
C31 C 0.18337(5) 0.54607(11) 0.40395(8) 0.0294(3) Uani 1 1 d . . . . .
H31A H 0.211711 0.554778 0.391340 0.044 Uiso 1 1 calc R U . . .
H31B H 0.183975 0.530493 0.456114 0.044 Uiso 1 1 calc R U . . .
H31C H 0.167592 0.602068 0.394243 0.044 Uiso 1 1 calc R U . . .
C32 C 0.12095(5) 0.44864(13) 0.38566(8) 0.0335(4) Uani 1 1 d . . . . .
H32A H 0.103720 0.503227 0.382029 0.050 Uiso 1 1 calc R U . . .
H32B H 0.125380 0.429242 0.437077 0.050 Uiso 1 1 calc R U . . .
H32C H 0.107003 0.400284 0.356002 0.050 Uiso 1 1 calc R U . . .
C33 C 0.06932(4) 0.54460(11) 0.12306(8) 0.0250(3) Uani 1 1 d . . . . .
C34 C 0.03487(5) 0.52852(15) 0.17269(10) 0.0391(4) Uani 1 1 d . . . . .
H34A H 0.037236 0.467078 0.192876 0.059 Uiso 1 1 calc R U . . .
H34B H 0.007919 0.535655 0.144007 0.059 Uiso 1 1 calc R U . . .
H34C H 0.037377 0.572517 0.212977 0.059 Uiso 1 1 calc R U . . .
C35 C 0.06378(5) 0.47642(14) 0.05921(9) 0.0368(4) Uani 1 1 d . . . . .
H35A H 0.084826 0.487496 0.025469 0.055 Uiso 1 1 calc R U . . .
H35B H 0.036193 0.483648 0.032838 0.055 Uiso 1 1 calc R U . . .
H35C H 0.066808 0.414705 0.078658 0.055 Uiso 1 1 calc R U . . .
C36 C 0.06495(5) 0.64079(14) 0.09217(12) 0.0456(5) Uani 1 1 d . . . . .
H36A H 0.068080 0.684465 0.132664 0.068 Uiso 1 1 calc R U . . .
H36B H 0.037582 0.647928 0.064927 0.068 Uiso 1 1 calc R U . . .
H36C H 0.086373 0.651569 0.059130 0.068 Uiso 1 1 calc R U . . .
O41 O 0.32031(3) 0.53841(6) 0.37544(5) 0.01837(19) Uani 1 1 d . . . . .
C42 C 0.34441(4) 0.57044(9) 0.43123(6) 0.0142(2) Uani 1 1 d . . . . .
C43 C 0.38246(4) 0.52856(9) 0.45999(7) 0.0151(2) Uani 1 1 d . . . . .
C44 C 0.40673(4) 0.57125(9) 0.51749(7) 0.0173(3) Uani 1 1 d . . . . .
H44 H 0.432175 0.543493 0.535188 0.021 Uiso 1 1 calc R U . . .
C45 C 0.39604(4) 0.65191(9) 0.55058(7) 0.0171(3) Uani 1 1 d . . . . .
C46 C 0.35825(4) 0.69007(9) 0.52378(7) 0.0169(3) Uani 1 1 d . . . . .
H46 H 0.349555 0.744433 0.545305 0.020 Uiso 1 1 calc R U . . .
C47 C 0.33295(4) 0.65117(9) 0.46669(7) 0.0152(2) Uani 1 1 d . . . . .
C48 C 0.29113(4) 0.69234(9) 0.44481(7) 0.0168(3) Uani 1 1 d . . . . .
H48A H 0.269884 0.645696 0.451058 0.020 Uiso 1 1 calc R U . . .
H48B H 0.286865 0.741958 0.479628 0.020 Uiso 1 1 calc R U . . .
C49 C 0.39496(4) 0.43567(9) 0.43133(7) 0.0182(3) Uani 1 1 d . . . . .
C50 C 0.36177(4) 0.36628(10) 0.44706(9) 0.0256(3) Uani 1 1 d . . . . .
H50A H 0.367886 0.308007 0.424960 0.038 Uiso 1 1 calc R U . . .
H50B H 0.334569 0.387667 0.425991 0.038 Uiso 1 1 calc R U . . .
H50C H 0.361664 0.358896 0.500273 0.038 Uiso 1 1 calc R U . . .
C51 C 0.39950(6) 0.43766(12) 0.34870(8) 0.0333(4) Uani 1 1 d . . . . .
H51A H 0.421266 0.480672 0.339029 0.050 Uiso 1 1 calc R U . . .
H51B H 0.373254 0.456440 0.321880 0.050 Uiso 1 1 calc R U . . .
H51C H 0.406885 0.377133 0.332396 0.050 Uiso 1 1 calc R U . . .
C52 C 0.43619(4) 0.40213(11) 0.46969(9) 0.0265(3) Uani 1 1 d . . . . .
H52A H 0.442567 0.342414 0.450417 0.040 Uiso 1 1 calc R U . . .
H52B H 0.434215 0.397717 0.522669 0.040 Uiso 1 1 calc R U . . .
H52C H 0.458193 0.444806 0.460557 0.040 Uiso 1 1 calc R U . . .
C53 C 0.42320(4) 0.69776(10) 0.61363(8) 0.0234(3) Uani 1 1 d . . . . .
C54 C 0.43774(6) 0.79018(14) 0.58724(10) 0.0458(5) Uani 1 1 d . . . . .
H54A H 0.453784 0.821247 0.628020 0.069 Uiso 1 1 calc R U . . .
H54B H 0.413618 0.826991 0.569890 0.069 Uiso 1 1 calc R U . . .
H54C H 0.455074 0.781189 0.547016 0.069 Uiso 1 1 calc R U . . .
C55 C 0.46057(6) 0.64149(16) 0.64092(12) 0.0557(6) Uani 1 1 d . . . . .
H55A H 0.451410 0.583339 0.659336 0.084 Uiso 1 1 calc R U . . .
H55B H 0.476922 0.673843 0.680626 0.084 Uiso 1 1 calc R U . . .
H55C H 0.477577 0.630866 0.600462 0.084 Uiso 1 1 calc R U . . .
C56 C 0.39774(6) 0.71496(14) 0.67844(9) 0.0392(4) Uani 1 1 d . . . . .
H56A H 0.386662 0.657463 0.694635 0.059 Uiso 1 1 calc R U . . .
H56B H 0.374841 0.756119 0.663030 0.059 Uiso 1 1 calc R U . . .
H56C H 0.415457 0.742294 0.719068 0.059 Uiso 1 1 calc R U . . .
O101 O 0.46574(4) 0.66067(11) 0.16305(8) 0.0490(4) Uani 0.5 1 d . . P A 1
C102 C 0.50524(6) 0.62842(19) 0.14887(12) 0.0539(6) Uani 0.5 1 d . . P A 1
H10A H 0.523761 0.628884 0.195285 0.065 Uiso 0.5 1 calc R U P A 1
H10B H 0.502555 0.564932 0.131737 0.065 Uiso 0.5 1 calc R U P A 1
C103 C 0.52258(12) 0.6774(4) 0.0986(2) 0.0460(8) Uani 0.5 1 d . . P A 1
H10C H 0.510919 0.662656 0.047902 0.055 Uiso 0.5 1 calc R U P A 1
H10D H 0.553048 0.670629 0.102943 0.055 Uiso 0.5 1 calc R U P A 1
C104 C 0.50983(15) 0.7676(3) 0.1217(3) 0.0502(7) Uani 0.5 1 d . . P A 1
H10E H 0.511580 0.812805 0.082195 0.060 Uiso 0.5 1 calc R U P A 1
H10F H 0.527074 0.788090 0.166384 0.060 Uiso 0.5 1 calc R U P A 1
C105 C 0.46088(8) 0.75088(17) 0.13872(14) 0.0636(6) Uani 0.5 1 d . . P A 1
H10G H 0.452448 0.791720 0.177432 0.076 Uiso 0.5 1 calc R U P A 1
H10H H 0.441236 0.756316 0.093918 0.076 Uiso 0.5 1 calc R U P A 1
O201 O 0.46574(4) 0.66067(11) 0.16305(8) 0.0490(4) Uani 0.5 1 d . . P B 2
C202 C 0.50524(6) 0.62842(19) 0.14887(12) 0.0539(6) Uani 0.5 1 d . . P B 2
H20A H 0.503134 0.583775 0.108317 0.065 Uiso 0.5 1 calc R U P B 2
H20B H 0.520147 0.600790 0.193215 0.065 Uiso 0.5 1 calc R U P B 2
C203 C 0.52823(13) 0.7240(4) 0.1251(2) 0.0460(8) Uani 0.5 1 d . . P B 2
H20C H 0.541467 0.756541 0.168611 0.055 Uiso 0.5 1 calc R U P B 2
H20D H 0.549036 0.712180 0.090308 0.055 Uiso 0.5 1 calc R U P B 2
C204 C 0.49064(13) 0.7760(3) 0.0884(2) 0.0502(7) Uani 0.5 1 d . . P B 2
H20E H 0.495507 0.842099 0.087834 0.060 Uiso 0.5 1 calc R U P B 2
H20F H 0.482365 0.754344 0.037794 0.060 Uiso 0.5 1 calc R U P B 2
C205 C 0.46088(8) 0.75088(17) 0.13872(14) 0.0636(6) Uani 0.5 1 d . . P B 2
H20G H 0.464037 0.791823 0.181754 0.076 Uiso 0.5 1 calc R U P B 2
H20H H 0.432583 0.758943 0.114006 0.076 Uiso 0.5 1 calc R U P B 2



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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 O21 2.2274(9) . ?
Ca1 O41 2.2540(9) . ?
Ca1 O4 2.4740(9) . ?
Ca1 O13 2.4747(9) . ?
Ca1 O7 2.5130(10) . ?
Ca1 N10 2.5690(11) . ?
Ca1 N1 2.7380(11) . ?
N1 C15 1.4709(17) . ?
N1 C2 1.4794(16) . ?
N1 C28 1.4847(16) . ?
C2 C3 1.512(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 O4 1.4414(16) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
O4 C5 1.4346(17) . ?
C5 C6 1.505(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 O7 1.4299(16) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
O7 C8 1.4403(16) . ?
C8 C9 1.5156(18) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N10 1.4755(17) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
N10 C11 1.4788(16) . ?
N10 C48 1.4893(16) . ?
C11 C12 1.5136(18) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O13 1.4317(16) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
O13 C14 1.4358(15) . ?
C14 C15 1.513(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
O21 C22 1.3179(15) . ?
C22 C27 1.4213(17) . ?
C22 C23 1.4271(17) . ?
C23 C24 1.3953(18) . ?
C23 C29 1.5368(17) . ?
C24 C25 1.3964(18) . ?
C24 H24 0.9500 . ?
C25 C26 1.3953(18) . ?
C25 C33 1.5321(18) . ?
C26 C27 1.3892(18) . ?
C26 H26 0.9500 . ?
C27 C28 1.5044(17) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C31 1.532(2) . ?
C29 C32 1.534(2) . ?
C29 C30 1.536(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.529(2) . ?
C33 C36 1.531(2) . ?
C33 C35 1.539(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O41 C42 1.3106(15) . ?
C42 C47 1.4251(18) . ?
C42 C43 1.4339(17) . ?
C43 C44 1.3997(18) . ?
C43 C49 1.5382(18) . ?
C44 C45 1.3961(19) . ?
C44 H44 0.9500 . ?
C45 C46 1.3944(18) . ?
C45 C53 1.5370(18) . ?
C46 C47 1.3869(18) . ?
C46 H46 0.9500 . ?
C47 C48 1.5054(17) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C52 1.5307(18) . ?
C49 C51 1.5341(19) . ?
C49 C50 1.536(2) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C55 1.514(2) . ?
C53 C56 1.534(2) . ?
C53 C54 1.538(2) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
O101 C105 1.409(3) . ?
O101 C102 1.417(2) . ?
C102 C103 1.339(5) . ?
C102 H10A 0.9900 . ?
C102 H10B 0.9900 . ?
C103 C104 1.471(7) . ?
C103 H10C 0.9900 . ?
C103 H10D 0.9900 . ?
C104 C105 1.669(5) . ?
C104 H10E 0.9900 . ?
C104 H10F 0.9900 . ?
C105 H10G 0.9900 . ?
C105 H10H 0.9900 . ?
O201 C205 1.409(3) . ?
O201 C202 1.417(2) . ?
C202 C203 1.675(6) . ?
C202 H20A 0.9900 . ?
C202 H20B 0.9900 . ?
C203 C204 1.539(6) . ?
C203 H20C 0.9900 . ?
C203 H20D 0.9900 . ?
C204 C205 1.449(5) . ?
C204 H20E 0.9900 . ?
C204 H20F 0.9900 . ?
C205 H20G 0.9900 . ?
C205 H20H 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
O21 Ca1 O41 96.11(4) . . ?
O21 Ca1 O4 110.23(3) . . ?
O41 Ca1 O4 92.12(3) . . ?
O21 Ca1 O13 90.80(3) . . ?
O41 Ca1 O13 142.63(3) . . ?
O4 Ca1 O13 119.73(3) . . ?
O21 Ca1 O7 175.37(3) . . ?
O41 Ca1 O7 86.99(3) . . ?
O4 Ca1 O7 66.12(3) . . ?
O13 Ca1 O7 88.79(3) . . ?
O21 Ca1 N10 116.06(4) . . ?
O41 Ca1 N10 78.41(3) . . ?
O4 Ca1 N10 133.42(3) . . ?
O13 Ca1 N10 65.68(3) . . ?
O7 Ca1 N10 67.89(3) . . ?
O21 Ca1 N1 76.42(3) . . ?
O41 Ca1 N1 152.92(4) . . ?
O4 Ca1 N1 67.15(3) . . ?
O13 Ca1 N1 64.25(3) . . ?
O7 Ca1 N1 99.27(3) . . ?
N10 Ca1 N1 128.40(3) . . ?
C15 N1 C2 109.82(11) . . ?
C15 N1 C28 111.60(10) . . ?
C2 N1 C28 107.58(10) . . ?
C15 N1 Ca1 110.18(8) . . ?
C2 N1 Ca1 108.79(7) . . ?
C28 N1 Ca1 108.79(7) . . ?
N1 C2 C3 111.62(11) . . ?
N1 C2 H2A 109.3 . . ?
C3 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 . . ?
C3 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
O4 C3 C2 110.28(11) . . ?
O4 C3 H3A 109.6 . . ?
C2 C3 H3A 109.6 . . ?
O4 C3 H3B 109.6 . . ?
C2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
C5 O4 C3 112.21(10) . . ?
C5 O4 Ca1 118.36(8) . . ?
C3 O4 Ca1 114.19(7) . . ?
O4 C5 C6 108.21(11) . . ?
O4 C5 H5A 110.1 . . ?
C6 C5 H5A 110.1 . . ?
O4 C5 H5B 110.1 . . ?
C6 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
O7 C6 C5 108.13(11) . . ?
O7 C6 H6A 110.1 . . ?
C5 C6 H6A 110.1 . . ?
O7 C6 H6B 110.1 . . ?
C5 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
C6 O7 C8 110.81(10) . . ?
C6 O7 Ca1 110.90(8) . . ?
C8 O7 Ca1 117.04(7) . . ?
O7 C8 C9 108.33(10) . . ?
O7 C8 H8A 110.0 . . ?
C9 C8 H8A 110.0 . . ?
O7 C8 H8B 110.0 . . ?
C9 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
N10 C9 C8 113.68(11) . . ?
N10 C9 H9A 108.8 . . ?
C8 C9 H9A 108.8 . . ?
N10 C9 H9B 108.8 . . ?
C8 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C9 N10 C11 110.12(10) . . ?
C9 N10 C48 112.48(10) . . ?
C11 N10 C48 106.29(9) . . ?
C9 N10 Ca1 111.37(7) . . ?
C11 N10 Ca1 106.47(7) . . ?
C48 N10 Ca1 109.82(8) . . ?
N10 C11 C12 113.35(10) . . ?
N10 C11 H11A 108.9 . . ?
C12 C11 H11A 108.9 . . ?
N10 C11 H11B 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
O13 C12 C11 107.85(10) . . ?
O13 C12 H12A 110.1 . . ?
C11 C12 H12A 110.1 . . ?
O13 C12 H12B 110.1 . . ?
C11 C12 H12B 110.1 . . ?
H12A C12 H12B 108.5 . . ?
C12 O13 C14 111.02(10) . . ?
C12 O13 Ca1 122.70(7) . . ?
C14 O13 Ca1 125.82(8) . . ?
O13 C14 C15 108.48(11) . . ?
O13 C14 H14A 110.0 . . ?
C15 C14 H14A 110.0 . . ?
O13 C14 H14B 110.0 . . ?
C15 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
N1 C15 C14 114.02(11) . . ?
N1 C15 H15A 108.7 . . ?
C14 C15 H15A 108.7 . . ?
N1 C15 H15B 108.7 . . ?
C14 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C22 O21 Ca1 130.77(8) . . ?
O21 C22 C27 119.39(11) . . ?
O21 C22 C23 123.20(11) . . ?
C27 C22 C23 117.38(11) . . ?
C24 C23 C22 118.79(11) . . ?
C24 C23 C29 120.58(11) . . ?
C22 C23 C29 120.63(11) . . ?
C23 C24 C25 124.07(12) . . ?
C23 C24 H24 118.0 . . ?
C25 C24 H24 118.0 . . ?
C26 C25 C24 116.35(12) . . ?
C26 C25 C33 120.42(12) . . ?
C24 C25 C33 123.21(12) . . ?
C27 C26 C25 122.10(12) . . ?
C27 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C26 C27 C22 121.19(11) . . ?
C26 C27 C28 119.46(11) . . ?
C22 C27 C28 118.90(11) . . ?
N1 C28 C27 118.66(11) . . ?
N1 C28 H28A 107.6 . . ?
C27 C28 H28A 107.6 . . ?
N1 C28 H28B 107.6 . . ?
C27 C28 H28B 107.6 . . ?
H28A C28 H28B 107.1 . . ?
C31 C29 C32 108.07(12) . . ?
C31 C29 C30 109.44(12) . . ?
C32 C29 C30 107.15(12) . . ?
C31 C29 C23 109.36(11) . . ?
C32 C29 C23 112.36(11) . . ?
C30 C29 C23 110.39(11) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C36 108.49(15) . . ?
C34 C33 C25 112.49(12) . . ?
C36 C33 C25 109.55(13) . . ?
C34 C33 C35 108.21(13) . . ?
C36 C33 C35 109.14(14) . . ?
C25 C33 C35 108.90(12) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 O41 Ca1 134.66(8) . . ?
O41 C42 C47 119.57(11) . . ?
O41 C42 C43 123.73(12) . . ?
C47 C42 C43 116.70(11) . . ?
C44 C43 C42 118.74(12) . . ?
C44 C43 C49 120.67(11) . . ?
C42 C43 C49 120.49(11) . . ?
C45 C44 C43 124.38(12) . . ?
C45 C44 H44 117.8 . . ?
C43 C44 H44 117.8 . . ?
C46 C45 C44 116.18(12) . . ?
C46 C45 C53 120.28(12) . . ?
C44 C45 C53 123.54(12) . . ?
C47 C46 C45 122.10(12) . . ?
C47 C46 H46 119.0 . . ?
C45 C46 H46 119.0 . . ?
C46 C47 C42 121.82(11) . . ?
C46 C47 C48 118.90(11) . . ?
C42 C47 C48 119.18(11) . . ?
N10 C48 C47 117.15(10) . . ?
N10 C48 H48A 108.0 . . ?
C47 C48 H48A 108.0 . . ?
N10 C48 H48B 108.0 . . ?
C47 C48 H48B 108.0 . . ?
H48A C48 H48B 107.3 . . ?
C52 C49 C51 106.93(12) . . ?
C52 C49 C50 107.26(12) . . ?
C51 C49 C50 109.68(12) . . ?
C52 C49 C43 112.42(11) . . ?
C51 C49 C43 111.95(11) . . ?
C50 C49 C43 108.48(11) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C55 C53 C56 108.25(15) . . ?
C55 C53 C45 112.71(13) . . ?
C56 C53 C45 109.86(12) . . ?
C55 C53 C54 109.23(16) . . ?
C56 C53 C54 107.59(14) . . ?
C45 C53 C54 109.07(12) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C105 O101 C102 109.55(17) . . ?
C103 C102 O101 113.3(3) . . ?
C103 C102 H10A 108.9 . . ?
O101 C102 H10A 108.9 . . ?
C103 C102 H10B 108.9 . . ?
O101 C102 H10B 108.9 . . ?
H10A C102 H10B 107.7 . . ?
C102 C103 C104 98.1(3) . . ?
C102 C103 H10C 112.1 . . ?
C104 C103 H10C 112.1 . . ?
C102 C103 H10D 112.1 . . ?
C104 C103 H10D 112.1 . . ?
H10C C103 H10D 109.8 . . ?
C103 C104 C105 102.7(3) . . ?
C103 C104 H10E 111.2 . . ?
C105 C104 H10E 111.2 . . ?
C103 C104 H10F 111.2 . . ?
C105 C104 H10F 111.2 . . ?
H10E C104 H10F 109.1 . . ?
O101 C105 C104 96.9(2) . . ?
O101 C105 H10G 112.4 . . ?
C104 C105 H10G 112.4 . . ?
O101 C105 H10H 112.4 . . ?
C104 C105 H10H 112.4 . . ?
H10G C105 H10H 109.9 . . ?
C205 O201 C202 109.55(17) . . ?
O201 C202 C203 101.5(2) . . ?
O201 C202 H20A 111.5 . . ?
C203 C202 H20A 111.5 . . ?
O201 C202 H20B 111.5 . . ?
C203 C202 H20B 111.5 . . ?
H20A C202 H20B 109.3 . . ?
C204 C203 C202 100.3(3) . . ?
C204 C203 H20C 111.7 . . ?
C202 C203 H20C 111.7 . . ?
C204 C203 H20D 111.7 . . ?
C202 C203 H20D 111.7 . . ?
H20C C203 H20D 109.5 . . ?
C205 C204 C203 98.4(3) . . ?
C205 C204 H20E 112.1 . . ?
C203 C204 H20E 112.1 . . ?
C205 C204 H20F 112.1 . . ?
C203 C204 H20F 112.1 . . ?
H20E C204 H20F 109.7 . . ?
O201 C205 C204 112.5(3) . . ?
O201 C205 H20G 109.1 . . ?
C204 C205 H20G 109.1 . . ?
O201 C205 H20H 109.1 . . ?
C204 C205 H20H 109.1 . . ?
H20G C205 H20H 107.8 . . ?

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
C15 N1 C2 C3 153.96(11) . . . . ?
C28 N1 C2 C3 -84.40(13) . . . . ?
Ca1 N1 C2 C3 33.29(13) . . . . ?
N1 C2 C3 O4 -59.25(14) . . . . ?
C2 C3 O4 C5 -83.40(14) . . . . ?
C2 C3 O4 Ca1 54.83(12) . . . . ?
C3 O4 C5 C6 167.13(12) . . . . ?
Ca1 O4 C5 C6 30.81(15) . . . . ?
O4 C5 C6 O7 -56.33(16) . . . . ?
C5 C6 O7 C8 -172.90(12) . . . . ?
C5 C6 O7 Ca1 55.36(13) . . . . ?
C6 O7 C8 C9 -168.95(11) . . . . ?
Ca1 O7 C8 C9 -40.46(12) . . . . ?
O7 C8 C9 N10 53.47(14) . . . . ?
C8 C9 N10 C11 -157.82(11) . . . . ?
C8 C9 N10 C48 83.83(13) . . . . ?
C8 C9 N10 Ca1 -39.94(12) . . . . ?
C9 N10 C11 C12 65.35(14) . . . . ?
C48 N10 C11 C12 -172.56(11) . . . . ?
Ca1 N10 C11 C12 -55.51(12) . . . . ?
N10 C11 C12 O13 44.12(15) . . . . ?
C11 C12 O13 C14 163.28(11) . . . . ?
C11 C12 O13 Ca1 -9.34(14) . . . . ?
C12 O13 C14 C15 157.12(11) . . . . ?
Ca1 O13 C14 C15 -30.54(15) . . . . ?
C2 N1 C15 C14 -160.85(11) . . . . ?
C28 N1 C15 C14 79.95(13) . . . . ?
Ca1 N1 C15 C14 -41.02(13) . . . . ?
O13 C14 C15 N1 46.64(15) . . . . ?
Ca1 O21 C22 C27 56.26(16) . . . . ?
Ca1 O21 C22 C23 -125.85(11) . . . . ?
O21 C22 C23 C24 177.87(12) . . . . ?
C27 C22 C23 C24 -4.20(18) . . . . ?
O21 C22 C23 C29 -2.22(19) . . . . ?
C27 C22 C23 C29 175.70(12) . . . . ?
C22 C23 C24 C25 2.3(2) . . . . ?
C29 C23 C24 C25 -177.56(13) . . . . ?
C23 C24 C25 C26 0.7(2) . . . . ?
C23 C24 C25 C33 179.02(13) . . . . ?
C24 C25 C26 C27 -1.8(2) . . . . ?
C33 C25 C26 C27 179.85(13) . . . . ?
C25 C26 C27 C22 -0.2(2) . . . . ?
C25 C26 C27 C28 171.97(13) . . . . ?
O21 C22 C27 C26 -178.74(12) . . . . ?
C23 C22 C27 C26 3.25(19) . . . . ?
O21 C22 C27 C28 9.02(18) . . . . ?
C23 C22 C27 C28 -168.99(12) . . . . ?
C15 N1 C28 C27 -66.52(15) . . . . ?
C2 N1 C28 C27 172.95(11) . . . . ?
Ca1 N1 C28 C27 55.26(13) . . . . ?
C26 C27 C28 N1 118.64(14) . . . . ?
C22 C27 C28 N1 -68.99(16) . . . . ?
C24 C23 C29 C31 -114.15(14) . . . . ?
C22 C23 C29 C31 65.95(16) . . . . ?
C24 C23 C29 C32 5.85(19) . . . . ?
C22 C23 C29 C32 -174.05(13) . . . . ?
C24 C23 C29 C30 125.39(14) . . . . ?
C22 C23 C29 C30 -54.52(16) . . . . ?
C26 C25 C33 C34 177.64(14) . . . . ?
C24 C25 C33 C34 -0.6(2) . . . . ?
C26 C25 C33 C36 -61.61(19) . . . . ?
C24 C25 C33 C36 120.13(16) . . . . ?
C26 C25 C33 C35 57.69(18) . . . . ?
C24 C25 C33 C35 -120.57(15) . . . . ?
Ca1 O41 C42 C47 43.50(17) . . . . ?
Ca1 O41 C42 C43 -136.74(11) . . . . ?
O41 C42 C43 C44 176.87(12) . . . . ?
C47 C42 C43 C44 -3.36(18) . . . . ?
O41 C42 C43 C49 -6.84(19) . . . . ?
C47 C42 C43 C49 172.93(11) . . . . ?
C42 C43 C44 C45 1.5(2) . . . . ?
C49 C43 C44 C45 -174.79(12) . . . . ?
C43 C44 C45 C46 0.8(2) . . . . ?
C43 C44 C45 C53 -179.91(13) . . . . ?
C44 C45 C46 C47 -1.06(19) . . . . ?
C53 C45 C46 C47 179.60(12) . . . . ?
C45 C46 C47 C42 -1.0(2) . . . . ?
C45 C46 C47 C48 175.24(12) . . . . ?
O41 C42 C47 C46 -177.04(12) . . . . ?
C43 C42 C47 C46 3.18(18) . . . . ?
O41 C42 C47 C48 6.76(18) . . . . ?
C43 C42 C47 C48 -173.02(11) . . . . ?
C9 N10 C48 C47 -59.76(15) . . . . ?
C11 N10 C48 C47 179.67(11) . . . . ?
Ca1 N10 C48 C47 64.87(12) . . . . ?
C46 C47 C48 N10 117.63(13) . . . . ?
C42 C47 C48 N10 -66.07(16) . . . . ?
C44 C43 C49 C52 -2.94(18) . . . . ?
C42 C43 C49 C52 -179.17(12) . . . . ?
C44 C43 C49 C51 -123.34(14) . . . . ?
C42 C43 C49 C51 60.44(16) . . . . ?
C44 C43 C49 C50 115.50(13) . . . . ?
C42 C43 C49 C50 -60.73(15) . . . . ?
C46 C45 C53 C55 173.62(15) . . . . ?
C44 C45 C53 C55 -5.7(2) . . . . ?
C46 C45 C53 C56 52.82(18) . . . . ?
C44 C45 C53 C56 -126.47(15) . . . . ?
C46 C45 C53 C54 -64.88(17) . . . . ?
C44 C45 C53 C54 115.83(16) . . . . ?
C105 O101 C102 C103 -18.7(3) . . . . ?
O101 C102 C103 C104 39.6(4) . . . . ?
C102 C103 C104 C105 -42.3(4) . . . . ?
C102 O101 C105 C104 -9.7(3) . . . . ?
C103 C104 C105 O101 32.3(3) . . . . ?
C205 O201 C202 C203 10.6(3) . . . . ?
O201 C202 C203 C204 -32.1(3) . . . . ?
C202 C203 C204 C205 39.6(4) . . . . ?
C202 O201 C205 C204 17.0(3) . . . . ?
C203 C204 C205 O201 -37.6(4) . . . . ?

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR FAK14                                                  #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
####################################################################### 
# 
# 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_JH024_2
_database_code_depnum_ccdc_archive 'CCDC 1995097'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2020-04-06 deposited with the CCDC.	2020-09-07 downloaded from the CCDC.
;


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C20 H28 Ba F12 N2 O6, 2(C H2 Cl2)'
_chemical_formula_sum            'C22 H32 Ba Cl4 F12 N2 O6'
_chemical_formula_weight         927.63
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
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                   20.8202(16)
_cell_length_b                   8.6412(8)
_cell_length_c                   21.2767(18)
_cell_angle_alpha                90
_cell_angle_beta                 119.027(3)
_cell_angle_gamma                90
_cell_volume                     3347.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9764
_cell_measurement_theta_min      2.6091
_cell_measurement_theta_max      27.5089
_cell_measurement_wavelength     0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.080
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1832
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.707
_exptl_absorpt_correction_T_max  0.879

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.0325
_diffrn_reflns_av_uneti/neti     0.0321
_diffrn_reflns_number            13933
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.033
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_reflns_number_total             3831
_reflns_number_gt                3600
_reflns_threshold_expression     >2sigma(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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017_1 (Sheldrick, 2017)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2018)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0159P)²+7.0682P] 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         3831
_refine_ls_number_parameters     213
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0232
_refine_ls_wR_factor_ref         0.0577
_refine_ls_wR_factor_gt          0.0567
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.082

#...............................................................................
# .RES SHELXL file: JH024.res
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
Ba Ba -0.3244 2.2819 '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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Ba1 Ba 0.500000 0.44595(2) 0.250000 0.01088(6) Uani 1 2 d S T P . .
N1 N 0.36347(9) 0.4321(2) 0.26432(9) 0.0152(4) Uani 1 1 d . . . . .
O1 O 0.49009(8) 0.61348(19) 0.34464(8) 0.0183(3) Uani 1 1 d . . . . .
O2 O 0.49678(8) 0.23701(18) 0.35224(8) 0.0181(3) Uani 1 1 d . . . . .
O3 O 0.63168(8) 0.3142(2) 0.35839(8) 0.0213(3) Uani 1 1 d . . . . .
C1 C 0.35995(11) 0.5638(3) 0.30678(12) 0.0174(4) Uani 1 1 d . . . . .
H1A H 0.359393 0.523555 0.350074 0.021 Uiso 1 1 calc R U . . .
H1B H 0.313411 0.620597 0.277758 0.021 Uiso 1 1 calc R U . . .
C2 C 0.42611(11) 0.6799(3) 0.33087(11) 0.0166(4) Uani 1 1 d . . . . .
C3 C 0.40519(13) 0.8035(3) 0.27167(14) 0.0245(5) Uani 1 1 d . . . . .
C4 C 0.43521(12) 0.7591(3) 0.39989(13) 0.0255(5) Uani 1 1 d . . . . .
C5 C 0.29922(12) 0.4351(3) 0.19132(12) 0.0210(5) Uani 1 1 d . . . . .
H5A H 0.297428 0.536910 0.169168 0.025 Uiso 1 1 calc R U . . .
H5B H 0.253974 0.424736 0.195290 0.025 Uiso 1 1 calc R U . . .
C6 C 0.36777(13) 0.2844(3) 0.30116(13) 0.0215(5) Uani 1 1 d . . . . .
H6A H 0.361323 0.197791 0.268162 0.026 Uiso 1 1 calc R U . . .
H6B H 0.326906 0.279914 0.312403 0.026 Uiso 1 1 calc R U . . .
C7 C 0.43948(13) 0.2633(3) 0.36976(13) 0.0215(5) Uani 1 1 d . . . . .
H7A H 0.450560 0.356891 0.400120 0.026 Uiso 1 1 calc R U . . .
H7B H 0.435834 0.174034 0.397038 0.026 Uiso 1 1 calc R U . . .
C8 C 0.56542(13) 0.2236(3) 0.41669(12) 0.0235(5) Uani 1 1 d . . . . .
H8A H 0.562562 0.140250 0.447161 0.028 Uiso 1 1 calc R U . . .
H8B H 0.576854 0.321786 0.444006 0.028 Uiso 1 1 calc R U . . .
C9 C 0.62486(13) 0.1874(3) 0.39831(14) 0.0262(5) Uani 1 1 d . . . . .
H9A H 0.672008 0.170884 0.442899 0.031 Uiso 1 1 calc R U . . .
H9B H 0.612519 0.091463 0.369287 0.031 Uiso 1 1 calc R U . . .
C10 C 0.70005(12) 0.3088(3) 0.35782(13) 0.0248(5) Uani 1 1 d . . . . .
H10A H 0.706154 0.206477 0.340482 0.030 Uiso 1 1 calc R U . . .
H10B H 0.741209 0.324332 0.407113 0.030 Uiso 1 1 calc R U . . .
F1 F 0.45969(9) 0.6564(2) 0.45358(8) 0.0364(4) Uani 1 1 d . . . . .
F2 F 0.37193(8) 0.8165(2) 0.39386(8) 0.0389(4) Uani 1 1 d . . . . .
F3 F 0.48330(9) 0.8760(2) 0.42258(9) 0.0416(4) Uani 1 1 d . . . . .
F4 F 0.34130(9) 0.8788(2) 0.25293(10) 0.0411(4) Uani 1 1 d . . . . .
F5 F 0.45592(10) 0.91238(18) 0.28743(10) 0.0416(4) Uani 1 1 d . . . . .
F6 F 0.39629(8) 0.73457(17) 0.21062(8) 0.0293(3) Uani 1 1 d . . . . .
C51 C 0.65185(13) 0.6912(3) 0.47413(14) 0.0306(6) Uani 1 1 d . . . . .
H51A H 0.599147 0.667721 0.442714 0.037 Uiso 1 1 calc R U . . .
H51B H 0.674614 0.707689 0.443224 0.037 Uiso 1 1 calc R U . . .
Cl1 Cl 0.69512(4) 0.53365(9) 0.53297(5) 0.04755(19) Uani 1 1 d . . . . .
Cl2 Cl 0.66099(4) 0.86117(8) 0.52450(4) 0.03864(16) Uani 1 1 d . . . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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
Ba1 O1 2.5683(15) . ?
Ba1 O1 2.5684(15) 2_655 ?
Ba1 O3 2.8277(15) 2_655 ?
Ba1 O3 2.8278(15) . ?
Ba1 O2 2.8527(15) . ?
Ba1 O2 2.8528(15) 2_655 ?
Ba1 N1 3.0046(17) 2_655 ?
Ba1 N1 3.0047(17) . ?
Ba1 F6 3.1351(15) . ?
Ba1 F6 3.1351(15) 2_655 ?
N1 C6 1.477(3) . ?
N1 C1 1.477(3) . ?
N1 C5 1.479(3) . ?
O1 C2 1.346(2) . ?
O2 C8 1.426(3) . ?
O2 C7 1.430(3) . ?
O3 C10 1.430(3) . ?
O3 C9 1.435(3) . ?
C1 C2 1.575(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.544(3) . ?
C2 C4 1.546(3) . ?
C3 F5 1.330(3) . ?
C3 F4 1.355(3) . ?
C3 F6 1.357(3) . ?
C4 F1 1.337(3) . ?
C4 F3 1.337(3) . ?
C4 F2 1.354(3) . ?
C5 C10 1.516(3) 2_655 ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.509(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.501(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C51 Cl1 1.771(3) . ?
C51 Cl2 1.773(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 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
O1 Ba1 O1 111.38(8) . 2_655 ?
O1 Ba1 O3 116.84(4) . 2_655 ?
O1 Ba1 O3 90.15(5) 2_655 2_655 ?
O1 Ba1 O3 90.15(5) . . ?
O1 Ba1 O3 116.84(4) 2_655 . ?
O3 Ba1 O3 132.50(7) 2_655 . ?
O1 Ba1 O2 73.64(5) . . ?
O1 Ba1 O2 174.36(5) 2_655 . ?
O3 Ba1 O2 89.70(5) 2_655 . ?
O3 Ba1 O2 59.70(4) . . ?
O1 Ba1 O2 174.36(5) . 2_655 ?
O1 Ba1 O2 73.64(5) 2_655 2_655 ?
O3 Ba1 O2 59.70(4) 2_655 2_655 ?
O3 Ba1 O2 89.70(5) . 2_655 ?
O2 Ba1 O2 101.47(6) . 2_655 ?
O1 Ba1 N1 122.81(5) . 2_655 ?
O1 Ba1 N1 60.21(5) 2_655 2_655 ?
O3 Ba1 N1 119.46(5) 2_655 2_655 ?
O3 Ba1 N1 58.40(5) . 2_655 ?
O2 Ba1 N1 115.18(5) . 2_655 ?
O2 Ba1 N1 61.57(5) 2_655 2_655 ?
O1 Ba1 N1 60.21(5) . . ?
O1 Ba1 N1 122.81(5) 2_655 . ?
O3 Ba1 N1 58.40(5) 2_655 . ?
O3 Ba1 N1 119.46(5) . . ?
O2 Ba1 N1 61.57(5) . . ?
O2 Ba1 N1 115.18(5) 2_655 . ?
N1 Ba1 N1 175.42(7) 2_655 . ?
O1 Ba1 F6 56.92(4) . . ?
O1 Ba1 F6 69.45(4) 2_655 . ?
O3 Ba1 F6 80.38(4) 2_655 . ?
O3 Ba1 F6 143.89(5) . . ?
O2 Ba1 F6 116.06(4) . . ?
O2 Ba1 F6 124.59(4) 2_655 . ?
N1 Ba1 F6 124.58(4) 2_655 . ?
N1 Ba1 F6 59.74(4) . . ?
O1 Ba1 F6 69.45(4) . 2_655 ?
O1 Ba1 F6 56.92(4) 2_655 2_655 ?
O3 Ba1 F6 143.89(4) 2_655 2_655 ?
O3 Ba1 F6 80.38(4) . 2_655 ?
O2 Ba1 F6 124.59(4) . 2_655 ?
O2 Ba1 F6 116.06(4) 2_655 2_655 ?
N1 Ba1 F6 59.74(4) 2_655 2_655 ?
N1 Ba1 F6 124.58(4) . 2_655 ?
F6 Ba1 F6 74.60(6) . 2_655 ?
C6 N1 C1 110.45(17) . . ?
C6 N1 C5 111.34(18) . . ?
C1 N1 C5 109.91(17) . . ?
C6 N1 Ba1 105.76(12) . . ?
C1 N1 Ba1 111.18(12) . . ?
C5 N1 Ba1 108.11(12) . . ?
C2 O1 Ba1 121.15(12) . . ?
C8 O2 C7 109.61(16) . . ?
C8 O2 Ba1 113.65(12) . . ?
C7 O2 Ba1 115.44(12) . . ?
C10 O3 C9 111.43(17) . . ?
C10 O3 Ba1 125.53(12) . . ?
C9 O3 Ba1 117.06(13) . . ?
N1 C1 C2 113.24(16) . . ?
N1 C1 H1A 108.9 . . ?
C2 C1 H1A 108.9 . . ?
N1 C1 H1B 108.9 . . ?
C2 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
O1 C2 C3 109.28(18) . . ?
O1 C2 C4 109.25(17) . . ?
C3 C2 C4 108.94(19) . . ?
O1 C2 C1 114.62(18) . . ?
C3 C2 C1 108.60(18) . . ?
C4 C2 C1 106.00(17) . . ?
F5 C3 F4 106.3(2) . . ?
F5 C3 F6 105.94(19) . . ?
F4 C3 F6 105.7(2) . . ?
F5 C3 C2 114.1(2) . . ?
F4 C3 C2 114.85(19) . . ?
F6 C3 C2 109.30(18) . . ?
F1 C4 F3 106.6(2) . . ?
F1 C4 F2 105.9(2) . . ?
F3 C4 F2 106.3(2) . . ?
F1 C4 C2 109.7(2) . . ?
F3 C4 C2 113.7(2) . . ?
F2 C4 C2 114.01(18) . . ?
N1 C5 C10 113.88(19) . 2_655 ?
N1 C5 H5A 108.8 . . ?
C10 C5 H5A 108.8 2_655 . ?
N1 C5 H5B 108.8 . . ?
C10 C5 H5B 108.8 2_655 . ?
H5A C5 H5B 107.7 . . ?
N1 C6 C7 113.24(18) . . ?
N1 C6 H6A 108.9 . . ?
C7 C6 H6A 108.9 . . ?
N1 C6 H6B 108.9 . . ?
C7 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
O2 C7 C6 109.02(18) . . ?
O2 C7 H7A 109.9 . . ?
C6 C7 H7A 109.9 . . ?
O2 C7 H7B 109.9 . . ?
C6 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
O2 C8 C9 109.56(19) . . ?
O2 C8 H8A 109.8 . . ?
C9 C8 H8A 109.8 . . ?
O2 C8 H8B 109.8 . . ?
C9 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
O3 C9 C8 109.02(19) . . ?
O3 C9 H9A 109.9 . . ?
C8 C9 H9A 109.9 . . ?
O3 C9 H9B 109.9 . . ?
C8 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
O3 C10 C5 109.00(18) . 2_655 ?
O3 C10 H10A 109.9 . . ?
C5 C10 H10A 109.9 2_655 . ?
O3 C10 H10B 109.9 . . ?
C5 C10 H10B 109.9 2_655 . ?
H10A C10 H10B 108.3 . . ?
C3 F6 Ba1 109.68(13) . . ?
Cl1 C51 Cl2 109.94(14) . . ?
Cl1 C51 H51A 109.7 . . ?
Cl2 C51 H51A 109.7 . . ?
Cl1 C51 H51B 109.7 . . ?
Cl2 C51 H51B 109.7 . . ?
H51A C51 H51B 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 C1 C2 119.28(19) . . . . ?
C5 N1 C1 C2 -117.5(2) . . . . ?
Ba1 N1 C1 C2 2.2(2) . . . . ?
Ba1 O1 C2 C3 -66.5(2) . . . . ?
Ba1 O1 C2 C4 174.40(14) . . . . ?
Ba1 O1 C2 C1 55.6(2) . . . . ?
N1 C1 C2 O1 -33.4(3) . . . . ?
N1 C1 C2 C3 89.1(2) . . . . ?
N1 C1 C2 C4 -153.97(18) . . . . ?
O1 C2 C3 F5 -57.0(2) . . . . ?
C4 C2 C3 F5 62.3(2) . . . . ?
C1 C2 C3 F5 177.31(18) . . . . ?
O1 C2 C3 F4 179.92(19) . . . . ?
C4 C2 C3 F4 -60.8(3) . . . . ?
C1 C2 C3 F4 54.2(3) . . . . ?
O1 C2 C3 F6 61.4(2) . . . . ?
C4 C2 C3 F6 -179.32(18) . . . . ?
C1 C2 C3 F6 -64.3(2) . . . . ?
O1 C2 C4 F1 -55.2(2) . . . . ?
C3 C2 C4 F1 -174.51(18) . . . . ?
C1 C2 C4 F1 68.8(2) . . . . ?
O1 C2 C4 F3 64.1(3) . . . . ?
C3 C2 C4 F3 -55.3(2) . . . . ?
C1 C2 C4 F3 -171.94(19) . . . . ?
O1 C2 C4 F2 -173.8(2) . . . . ?
C3 C2 C4 F2 66.9(3) . . . . ?
C1 C2 C4 F2 -49.8(3) . . . . ?
C6 N1 C5 C10 -60.4(2) . . . 2_655 ?
C1 N1 C5 C10 176.92(19) . . . 2_655 ?
Ba1 N1 C5 C10 55.4(2) . . . 2_655 ?
C1 N1 C6 C7 -68.4(2) . . . . ?
C5 N1 C6 C7 169.16(18) . . . . ?
Ba1 N1 C6 C7 52.0(2) . . . . ?
C8 O2 C7 C6 177.46(19) . . . . ?
Ba1 O2 C7 C6 47.6(2) . . . . ?
N1 C6 C7 O2 -70.8(2) . . . . ?
C7 O2 C8 C9 176.91(19) . . . . ?
Ba1 O2 C8 C9 -52.3(2) . . . . ?
C10 O3 C9 C8 162.6(2) . . . . ?
Ba1 O3 C9 C8 -43.0(2) . . . . ?
O2 C8 C9 O3 63.4(3) . . . . ?
C9 O3 C10 C5 174.2(2) . . . 2_655 ?
Ba1 O3 C10 C5 22.4(3) . . . 2_655 ?
F5 C3 F6 Ba1 92.73(18) . . . . ?
F4 C3 F6 Ba1 -154.74(14) . . . . ?
C2 C3 F6 Ba1 -30.6(2) . . . . ?

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR JH024_2                                                #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
####################################################################### 
# 
# 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_JH033
_database_code_depnum_ccdc_archive 'CCDC 1995098'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2020-04-06 deposited with the CCDC.	2020-09-07 downloaded from the CCDC.
;


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C20 H28 Ca F12 N2 O6, 2(C H2 Cl2)'
_chemical_formula_sum            'C22 H32 Ca Cl4 F12 N2 O6'
_chemical_formula_weight         830.37
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
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                   19.7814(19)
_cell_length_b                   8.9550(8)
_cell_length_c                   18.2461(18)
_cell_angle_alpha                90
_cell_angle_beta                 95.159(3)
_cell_angle_gamma                90
_cell_volume                     3219.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9922
_cell_measurement_theta_min      2.7762
_cell_measurement_theta_max      27.5383
_cell_measurement_wavelength     0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1688
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_T_max  0.938

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.0415
_diffrn_reflns_av_uneti/neti     0.0291
_diffrn_reflns_number            20872
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.910
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.985
_reflns_number_total             3638
_reflns_number_gt                3068
_reflns_threshold_expression     >2sigma(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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017_1 (Sheldrick, 2017)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2018)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0293P)²+6.4047P] 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         3638
_refine_ls_number_parameters     213
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0852
_refine_ls_wR_factor_gt          0.0802
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.062

#...............................................................................
# .RES SHELXL file: JH033.res
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.500000 0.74562(5) 0.250000 0.01106(11) Uani 1 2 d S T P . .
O1 O 0.40686(6) 0.60337(14) 0.25771(6) 0.0159(3) Uani 1 1 d . . . . .
O2 O 0.42453(6) 0.96953(14) 0.26529(7) 0.0172(3) Uani 1 1 d . . . . .
O3 O 0.42292(6) 0.80258(14) 0.13036(7) 0.0172(3) Uani 1 1 d . . . . .
N1 N 0.44007(7) 0.76304(18) 0.38741(8) 0.0169(3) Uani 1 1 d . . . . .
C1 C 0.38825(8) 0.5381(2) 0.31912(9) 0.0150(3) Uani 1 1 d . . . . .
C2 C 0.43590(9) 0.4055(2) 0.33962(11) 0.0231(4) Uani 1 1 d . . . . .
C3 C 0.31494(9) 0.4780(2) 0.30559(11) 0.0238(4) Uani 1 1 d . . . . .
C4 C 0.38752(9) 0.6456(2) 0.38685(10) 0.0203(4) Uani 1 1 d . . . . .
H4A H 0.342332 0.693422 0.386065 0.024 Uiso 1 1 calc R U . . .
H4B H 0.394793 0.586459 0.432707 0.024 Uiso 1 1 calc R U . . .
C5 C 0.49214(9) 0.7442(2) 0.44959(9) 0.0203(4) Uani 1 1 d . . . . .
H5A H 0.505028 0.637505 0.453977 0.024 Uiso 1 1 calc R U . . .
H5B H 0.473061 0.774167 0.495722 0.024 Uiso 1 1 calc R U . . .
C6 C 0.40883(9) 0.9123(2) 0.38959(10) 0.0213(4) Uani 1 1 d . . . . .
H6A H 0.444412 0.986786 0.404560 0.026 Uiso 1 1 calc R U . . .
H6B H 0.375548 0.912807 0.426996 0.026 Uiso 1 1 calc R U . . .
C7 C 0.37366(9) 0.9566(2) 0.31633(10) 0.0207(4) Uani 1 1 d . . . . .
H7A H 0.339754 0.880014 0.299164 0.025 Uiso 1 1 calc R U . . .
H7B H 0.349934 1.053095 0.320590 0.025 Uiso 1 1 calc R U . . .
C8 C 0.39626(9) 1.0254(2) 0.19534(10) 0.0208(4) Uani 1 1 d . . . . .
H8A H 0.431884 1.077573 0.170353 0.025 Uiso 1 1 calc R U . . .
H8B H 0.359754 1.098026 0.202806 0.025 Uiso 1 1 calc R U . . .
C9 C 0.36788(9) 0.8980(2) 0.14804(10) 0.0204(4) Uani 1 1 d . . . . .
H9A H 0.335186 0.840200 0.174737 0.024 Uiso 1 1 calc R U . . .
H9B H 0.343671 0.937406 0.102244 0.024 Uiso 1 1 calc R U . . .
C10 C 0.44529(9) 0.8367(2) 0.06023(10) 0.0203(4) Uani 1 1 d . . . . .
H10A H 0.456168 0.944344 0.057361 0.024 Uiso 1 1 calc R U . . .
H10B H 0.409109 0.813125 0.020878 0.024 Uiso 1 1 calc R U . . .
F1 F 0.49986(5) 0.45506(15) 0.35517(7) 0.0342(3) Uani 1 1 d . . . . .
F2 F 0.42015(8) 0.32824(17) 0.39950(8) 0.0483(4) Uani 1 1 d . . . . .
F3 F 0.43830(6) 0.30563(14) 0.28596(8) 0.0346(3) Uani 1 1 d . . . . .
F4 F 0.29083(6) 0.42381(18) 0.36685(7) 0.0453(4) Uani 1 1 d . . . . .
F5 F 0.27248(6) 0.58699(16) 0.28129(7) 0.0361(3) Uani 1 1 d . . . . .
F6 F 0.30777(6) 0.36931(15) 0.25504(7) 0.0351(3) Uani 1 1 d . . . . .
C51 C 0.65809(11) 0.4894(3) 0.40854(12) 0.0310(5) Uani 1 1 d . . . . .
H51A H 0.644263 0.504318 0.355544 0.037 Uiso 1 1 calc R U . . .
H51B H 0.619799 0.520082 0.436550 0.037 Uiso 1 1 calc R U . . .
Cl1 Cl 0.67628(4) 0.29890(7) 0.42521(3) 0.04654(17) Uani 1 1 d . . . . .
Cl2 Cl 0.72906(3) 0.60079(8) 0.43466(4) 0.0555(2) Uani 1 1 d . . . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O1 2.2548(12) . ?
Ca1 O1 2.2548(12) 2_655 ?
Ca1 O2 2.5302(13) . ?
Ca1 O2 2.5302(13) 2_655 ?
Ca1 O3 2.5984(12) . ?
Ca1 O3 2.5985(12) 2_655 ?
Ca1 N1 2.8724(15) 2_655 ?
Ca1 N1 2.8724(15) . ?
Ca1 C1 3.2299(17) . ?
Ca1 C1 3.2299(17) 2_655 ?
O1 C1 1.344(2) . ?
O2 C7 1.436(2) . ?
O2 C8 1.437(2) . ?
O3 C10 1.424(2) . ?
O3 C9 1.443(2) . ?
N1 C5 1.472(2) . ?
N1 C6 1.475(2) . ?
N1 C4 1.478(2) . ?
C1 C2 1.541(3) . ?
C1 C3 1.546(2) . ?
C1 C4 1.568(3) . ?
C2 F3 1.330(2) . ?
C2 F1 1.347(2) . ?
C2 F2 1.353(2) . ?
C3 F5 1.337(2) . ?
C3 F6 1.339(2) . ?
C3 F4 1.345(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C10 1.513(3) 2_655 ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.503(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.509(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C51 Cl2 1.753(2) . ?
C51 Cl1 1.764(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 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
O1 Ca1 O1 111.20(7) . 2_655 ?
O1 Ca1 O2 86.98(4) . . ?
O1 Ca1 O2 161.47(5) 2_655 . ?
O1 Ca1 O2 161.47(5) . 2_655 ?
O1 Ca1 O2 86.98(4) 2_655 2_655 ?
O2 Ca1 O2 75.17(6) . 2_655 ?
O1 Ca1 O3 75.06(4) . . ?
O1 Ca1 O3 118.66(4) 2_655 . ?
O2 Ca1 O3 68.26(4) . . ?
O2 Ca1 O3 93.40(4) 2_655 . ?
O1 Ca1 O3 118.66(4) . 2_655 ?
O1 Ca1 O3 75.06(4) 2_655 2_655 ?
O2 Ca1 O3 93.40(4) . 2_655 ?
O2 Ca1 O3 68.26(4) 2_655 2_655 ?
O3 Ca1 O3 157.36(6) . 2_655 ?
O1 Ca1 N1 119.26(4) . 2_655 ?
O1 Ca1 N1 64.69(4) 2_655 2_655 ?
O2 Ca1 N1 110.31(4) . 2_655 ?
O2 Ca1 N1 64.33(4) 2_655 2_655 ?
O3 Ca1 N1 60.86(4) . 2_655 ?
O3 Ca1 N1 117.75(4) 2_655 2_655 ?
O1 Ca1 N1 64.69(4) . . ?
O1 Ca1 N1 119.27(4) 2_655 . ?
O2 Ca1 N1 64.33(4) . . ?
O2 Ca1 N1 110.31(4) 2_655 . ?
O3 Ca1 N1 117.75(4) . . ?
O3 Ca1 N1 60.86(4) 2_655 . ?
N1 Ca1 N1 173.77(7) 2_655 . ?
O1 Ca1 C1 19.74(4) . . ?
O1 Ca1 C1 106.92(5) 2_655 . ?
O2 Ca1 C1 88.95(4) . . ?
O2 Ca1 C1 158.49(4) 2_655 . ?
O3 Ca1 C1 94.04(4) . . ?
O3 Ca1 C1 98.94(4) 2_655 . ?
N1 Ca1 C1 136.28(5) 2_655 . ?
N1 Ca1 C1 48.68(4) . . ?
O1 Ca1 C1 106.92(5) . 2_655 ?
O1 Ca1 C1 19.74(4) 2_655 2_655 ?
O2 Ca1 C1 158.49(4) . 2_655 ?
O2 Ca1 C1 88.95(4) 2_655 2_655 ?
O3 Ca1 C1 98.94(4) . 2_655 ?
O3 Ca1 C1 94.04(4) 2_655 2_655 ?
N1 Ca1 C1 48.68(4) 2_655 2_655 ?
N1 Ca1 C1 136.28(5) . 2_655 ?
C1 Ca1 C1 109.74(7) . 2_655 ?
C1 O1 Ca1 125.75(10) . . ?
C7 O2 C8 111.40(13) . . ?
C7 O2 Ca1 117.53(10) . . ?
C8 O2 Ca1 111.39(10) . . ?
C10 O3 C9 112.05(13) . . ?
C10 O3 Ca1 126.20(10) . . ?
C9 O3 Ca1 109.02(10) . . ?
C5 N1 C6 110.44(15) . . ?
C5 N1 C4 111.51(15) . . ?
C6 N1 C4 110.42(14) . . ?
C5 N1 Ca1 110.58(10) . . ?
C6 N1 Ca1 106.23(10) . . ?
C4 N1 Ca1 107.49(10) . . ?
O1 C1 C2 109.27(14) . . ?
O1 C1 C3 109.98(14) . . ?
C2 C1 C3 108.37(15) . . ?
O1 C1 C4 114.36(15) . . ?
C2 C1 C4 109.31(15) . . ?
C3 C1 C4 105.36(14) . . ?
O1 C1 Ca1 34.51(7) . . ?
C2 C1 Ca1 96.48(10) . . ?
C3 C1 Ca1 143.44(12) . . ?
C4 C1 Ca1 90.54(10) . . ?
F3 C2 F1 106.36(15) . . ?
F3 C2 F2 106.04(17) . . ?
F1 C2 F2 106.17(16) . . ?
F3 C2 C1 113.63(16) . . ?
F1 C2 C1 109.88(15) . . ?
F2 C2 C1 114.20(16) . . ?
F5 C3 F6 106.12(15) . . ?
F5 C3 F4 106.24(16) . . ?
F6 C3 F4 106.67(16) . . ?
F5 C3 C1 110.54(16) . . ?
F6 C3 C1 113.75(15) . . ?
F4 C3 C1 113.00(15) . . ?
N1 C4 C1 112.72(13) . . ?
N1 C4 H4A 109.0 . . ?
C1 C4 H4A 109.0 . . ?
N1 C4 H4B 109.0 . . ?
C1 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
N1 C5 C10 111.65(15) . 2_655 ?
N1 C5 H5A 109.3 . . ?
C10 C5 H5A 109.3 2_655 . ?
N1 C5 H5B 109.3 . . ?
C10 C5 H5B 109.3 2_655 . ?
H5A C5 H5B 108.0 . . ?
N1 C6 C7 112.12(15) . . ?
N1 C6 H6A 109.2 . . ?
C7 C6 H6A 109.2 . . ?
N1 C6 H6B 109.2 . . ?
C7 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
O2 C7 C6 107.62(14) . . ?
O2 C7 H7A 110.2 . . ?
C6 C7 H7A 110.2 . . ?
O2 C7 H7B 110.2 . . ?
C6 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
O2 C8 C9 109.85(15) . . ?
O2 C8 H8A 109.7 . . ?
C9 C8 H8A 109.7 . . ?
O2 C8 H8B 109.7 . . ?
C9 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
O3 C9 C8 109.05(14) . . ?
O3 C9 H9A 109.9 . . ?
C8 C9 H9A 109.9 . . ?
O3 C9 H9B 109.9 . . ?
C8 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
O3 C10 C5 108.20(14) . 2_655 ?
O3 C10 H10A 110.1 . . ?
C5 C10 H10A 110.1 2_655 . ?
O3 C10 H10B 110.1 . . ?
C5 C10 H10B 110.1 2_655 . ?
H10A C10 H10B 108.4 . . ?
Cl2 C51 Cl1 110.94(12) . . ?
Cl2 C51 H51A 109.5 . . ?
Cl1 C51 H51A 109.5 . . ?
Cl2 C51 H51B 109.5 . . ?
Cl1 C51 H51B 109.5 . . ?
H51A C51 H51B 108.0 . . ?

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 C1 C2 -72.69(17) . . . . ?
Ca1 O1 C1 C3 168.47(11) . . . . ?
Ca1 O1 C1 C4 50.19(19) . . . . ?
O1 C1 C2 F3 -56.0(2) . . . . ?
C3 C1 C2 F3 63.86(19) . . . . ?
C4 C1 C2 F3 178.19(14) . . . . ?
Ca1 C1 C2 F3 -88.96(14) . . . . ?
O1 C1 C2 F1 63.05(19) . . . . ?
C3 C1 C2 F1 -177.12(15) . . . . ?
C4 C1 C2 F1 -62.79(19) . . . . ?
Ca1 C1 C2 F1 30.07(15) . . . . ?
O1 C1 C2 F2 -177.80(15) . . . . ?
C3 C1 C2 F2 -58.0(2) . . . . ?
C4 C1 C2 F2 56.4(2) . . . . ?
Ca1 C1 C2 F2 149.22(14) . . . . ?
O1 C1 C3 F5 -55.1(2) . . . . ?
C2 C1 C3 F5 -174.54(15) . . . . ?
C4 C1 C3 F5 68.56(19) . . . . ?
Ca1 C1 C3 F5 -44.2(3) . . . . ?
O1 C1 C3 F6 64.1(2) . . . . ?
C2 C1 C3 F6 -55.3(2) . . . . ?
C4 C1 C3 F6 -172.18(16) . . . . ?
Ca1 C1 C3 F6 75.1(3) . . . . ?
O1 C1 C3 F4 -174.07(16) . . . . ?
C2 C1 C3 F4 66.5(2) . . . . ?
C4 C1 C3 F4 -50.4(2) . . . . ?
Ca1 C1 C3 F4 -163.12(15) . . . . ?
C5 N1 C4 C1 -113.34(17) . . . . ?
C6 N1 C4 C1 123.48(16) . . . . ?
Ca1 N1 C4 C1 8.01(17) . . . . ?
O1 C1 C4 N1 -32.6(2) . . . . ?
C2 C1 C4 N1 90.27(18) . . . . ?
C3 C1 C4 N1 -153.47(16) . . . . ?
Ca1 C1 C4 N1 -6.79(14) . . . . ?
C6 N1 C5 C10 -71.74(19) . . . 2_655 ?
C4 N1 C5 C10 165.09(15) . . . 2_655 ?
Ca1 N1 C5 C10 45.55(17) . . . 2_655 ?
C5 N1 C6 C7 160.81(15) . . . . ?
C4 N1 C6 C7 -75.38(18) . . . . ?
Ca1 N1 C6 C7 40.87(16) . . . . ?
C8 O2 C7 C6 -174.47(15) . . . . ?
Ca1 O2 C7 C6 55.30(17) . . . . ?
N1 C6 C7 O2 -64.66(19) . . . . ?
C7 O2 C8 C9 -86.04(17) . . . . ?
Ca1 O2 C8 C9 47.32(16) . . . . ?
C10 O3 C9 C8 -96.51(17) . . . . ?
Ca1 O3 C9 C8 47.94(16) . . . . ?
O2 C8 C9 O3 -66.12(18) . . . . ?
C9 O3 C10 C5 173.50(15) . . . 2_655 ?
Ca1 O3 C10 C5 36.4(2) . . . 2_655 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C5 H5A F1 0.99 2.43 3.121(2) 126.6 . yes
C8 H8B Cl1 0.99 2.98 3.5108(19) 114.5 2_665 yes
C10 H10B F2 0.99 2.58 3.281(2) 128.1 6_565 yes
C51 H51A O1 0.99 2.39 3.346(2) 162.5 2_655 yes
C51 H51A F6 0.99 2.60 3.299(3) 127.3 2_655 yes

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR JH033                                                  #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
####################################################################### 
# 
# 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_FAK26
_database_code_depnum_ccdc_archive 'CCDC 1995100'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2020-04-06 deposited with the CCDC.	2020-09-07 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                              CHEMICAL_INFORMATION                          #
#----------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C36 H48 Ba2 F24 N4 O10, 2(C4 H8 O)'
_chemical_formula_sum            'C44 H64 Ba2 F24 N4 O12'
_chemical_formula_weight         1571.67
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                             UNIT CELL INFORMATION                          #
#----------------------------------------------------------------------------#


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.214(3)
_cell_length_b                   10.364(2)
_cell_length_c                   23.048(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.280(8)
_cell_angle_gamma                90
_cell_volume                     2879.3(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8831
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      27.52
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                              CRYSTAL INFORMATION                           #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1560
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                             ABSORPTION CORRECTION                          #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_T_max  0.823

#----------------------------------------------------------------------------#
#                                DATA COLLECTION                             #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.0404
_diffrn_reflns_av_uneti/neti     0.0351
_diffrn_reflns_number            27756
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.159
_diffrn_reflns_theta_max         27.524
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             6619
_reflns_number_gt                5872
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                             COMPUTER PROGRAMS USED                         #
#----------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2014)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2016)'

#----------------------------------------------------------------------------#
#                             REFINEMENT INFORMATION                         #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+15.3156P] 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         6619
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1137
_refine_ls_wR_factor_gt          0.1107
_refine_ls_goodness_of_fit_ref   1.400
_refine_ls_restrained_S_all      1.400
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.423
_refine_diff_density_min         -1.223
_refine_diff_density_rms         0.127

#...............................................................................
# .RES SHELXL file: FAK26.res
# .HKL SHELXL file: FAK26.hkl
#...............................................................................



# ............... End of .HKL file .............................................
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS            #
#----------------------------------------------------------------------------#

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'
Ba Ba -0.3244 2.2819 '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'

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
Ba1 Ba 0.89272(2) 0.43948(3) 0.55558(2) 0.01629(8) Uani 1 1 d . . . . .
C1 C 0.8264(5) 0.4768(6) 0.7006(2) 0.0295(13) Uani 1 1 d . . . . .
H1A H 0.786651 0.495175 0.733889 0.035 Uiso 1 1 calc R U . . .
H1B H 0.879033 0.548571 0.698333 0.035 Uiso 1 1 calc R U . . .
C2 C 0.8917(5) 0.3542(6) 0.7137(2) 0.0335(14) Uani 1 1 d . . . . .
H2A H 0.948191 0.366375 0.749259 0.040 Uiso 1 1 calc R U . . .
H2B H 0.841431 0.283789 0.721687 0.040 Uiso 1 1 calc R U . . .
O3 O 0.9453(3) 0.3194(4) 0.66498(16) 0.0260(8) Uani 1 1 d . . . . .
C4 C 0.9996(6) 0.1969(6) 0.6719(3) 0.0345(14) Uani 1 1 d . . . . .
H4A H 0.943894 0.127349 0.671234 0.041 Uiso 1 1 calc R U . . .
H4B H 1.049774 0.193595 0.710169 0.041 Uiso 1 1 calc R U . . .
C5 C 1.0644(5) 0.1777(6) 0.6233(3) 0.0319(13) Uani 1 1 d . . . . .
H5A H 1.118920 0.248400 0.623272 0.038 Uiso 1 1 calc R U . . .
H5B H 1.105402 0.095029 0.628693 0.038 Uiso 1 1 calc R U . . .
O6 O 0.9898(3) 0.1764(4) 0.56871(16) 0.0262(8) Uani 1 1 d . . . . .
C7 C 1.0430(4) 0.1972(5) 0.5185(2) 0.0227(11) Uani 1 1 d . . . . .
H7A H 1.105383 0.135939 0.519276 0.027 Uiso 1 1 calc R U . . .
H7B H 1.073148 0.285945 0.519485 0.027 Uiso 1 1 calc R U . . .
C8 C 0.9602(4) 0.1779(5) 0.4629(2) 0.0230(11) Uani 1 1 d . . . . .
H8A H 0.989174 0.219390 0.429755 0.028 Uiso 1 1 calc R U . . .
H8B H 0.953065 0.084337 0.454359 0.028 Uiso 1 1 calc R U . . .
N9 N 0.8478(3) 0.2316(4) 0.46617(19) 0.0197(9) Uani 1 1 d . . . . .
C10 C 0.7783(4) 0.1321(5) 0.4886(2) 0.0236(11) Uani 1 1 d . . . . .
H10A H 0.823466 0.085943 0.521749 0.028 Uiso 1 1 calc R U . . .
H10B H 0.754319 0.068388 0.457118 0.028 Uiso 1 1 calc R U . . .
C11 C 0.6764(4) 0.1882(5) 0.5093(2) 0.0258(11) Uani 1 1 d . . . . .
H11A H 0.632784 0.239466 0.477430 0.031 Uiso 1 1 calc R U . . .
H11B H 0.628707 0.117838 0.520164 0.031 Uiso 1 1 calc R U . . .
O12 O 0.7118(3) 0.2685(4) 0.55912(16) 0.0254(8) Uani 1 1 d . . . . .
C13 C 0.6208(4) 0.3258(6) 0.5821(2) 0.0270(12) Uani 1 1 d . . . . .
H13A H 0.560044 0.262323 0.581651 0.032 Uiso 1 1 calc R U . . .
H13B H 0.591795 0.400927 0.557918 0.032 Uiso 1 1 calc R U . . .
C14 C 0.6632(5) 0.3677(7) 0.6442(3) 0.0359(14) Uani 1 1 d . . . . .
H14A H 0.600011 0.395965 0.663126 0.043 Uiso 1 1 calc R U . . .
H14B H 0.699243 0.293724 0.666777 0.043 Uiso 1 1 calc R U . . .
N15 N 0.7443(4) 0.4756(4) 0.64554(19) 0.0239(10) Uani 1 1 d . . . . .
C16 C 0.6871(5) 0.6023(5) 0.6382(3) 0.0271(12) Uani 1 1 d . . . . .
H16A H 0.682525 0.637806 0.677619 0.032 Uiso 1 1 calc R U . . .
H16B H 0.610346 0.588625 0.617676 0.032 Uiso 1 1 calc R U . . .
C17 C 0.7450(4) 0.7045(5) 0.6030(2) 0.0204(10) Uani 1 1 d . . . . .
C18 C 0.7937(5) 0.8161(6) 0.6449(3) 0.0330(13) Uani 1 1 d . . . . .
F19 F 0.8329(4) 0.9130(4) 0.6168(2) 0.0531(11) Uani 1 1 d . . . . .
F20 F 0.7211(4) 0.8676(5) 0.6764(2) 0.0644(14) Uani 1 1 d . . . . .
F21 F 0.8780(4) 0.7726(4) 0.6838(2) 0.0590(13) Uani 1 1 d . . . . .
C22 C 0.6510(5) 0.7648(6) 0.5576(3) 0.0327(13) Uani 1 1 d . . . . .
F23 F 0.5693(3) 0.8209(4) 0.58205(19) 0.0498(11) Uani 1 1 d . . . . .
F24 F 0.6861(3) 0.8552(4) 0.52359(18) 0.0490(10) Uani 1 1 d . . . . .
F25 F 0.6011(3) 0.6745(4) 0.52124(17) 0.0443(10) Uani 1 1 d . . . . .
O26 O 0.8235(3) 0.6592(4) 0.57490(17) 0.0245(8) Uani 1 1 d . . . . .
C27 C 0.7961(4) 0.2760(5) 0.4075(2) 0.0213(10) Uani 1 1 d . . . . .
H27A H 0.715586 0.257524 0.401944 0.026 Uiso 1 1 calc R U . . .
H27B H 0.828164 0.227464 0.377272 0.026 Uiso 1 1 calc R U . . .
C28 C 0.8142(4) 0.4244(5) 0.3990(2) 0.0182(10) Uani 1 1 d . . . . .
C29 C 0.7070(4) 0.4950(6) 0.4100(2) 0.0231(11) Uani 1 1 d . . . . .
F30 F 0.6889(3) 0.4690(3) 0.46478(13) 0.0266(7) Uani 1 1 d . . . . .
F31 F 0.7141(3) 0.6236(3) 0.40637(16) 0.0374(8) Uani 1 1 d . . . . .
F32 F 0.6149(3) 0.4591(4) 0.37352(15) 0.0368(8) Uani 1 1 d . . . . .
C33 C 0.8264(4) 0.4431(6) 0.3340(2) 0.0247(10) Uani 1 1 d . . . . .
F34 F 0.9250(3) 0.4009(4) 0.32435(15) 0.0348(8) Uani 1 1 d . . . . .
F35 F 0.7493(3) 0.3778(3) 0.29642(14) 0.0331(8) Uani 1 1 d . . . . .
F36 F 0.8179(3) 0.5666(4) 0.31576(14) 0.0369(8) Uani 1 1 d . . . . .
O37 O 0.9016(3) 0.4773(3) 0.43546(15) 0.0175(7) Uani 1 1 d . . . . .
O50 O 0.3285(5) 0.9883(7) 0.6679(4) 0.091(2) Uani 1 1 d . . . . .
C51 C 0.3779(12) 1.1038(13) 0.6587(8) 0.174(10) Uani 1 1 d . . . . .
H51A H 0.337546 1.175595 0.674078 0.208 Uiso 1 1 calc R U . . .
H51B H 0.376296 1.117662 0.616028 0.208 Uiso 1 1 calc R U . . .
C52 C 0.4951(11) 1.0999(13) 0.6897(7) 0.136(6) Uani 1 1 d . . . . .
H52A H 0.547467 1.091170 0.661267 0.163 Uiso 1 1 calc R U . . .
H52B H 0.513652 1.178928 0.713320 0.163 Uiso 1 1 calc R U . . .
C53 C 0.4990(7) 0.9886(9) 0.7266(4) 0.060(2) Uani 1 1 d . . . . .
H53A H 0.483774 1.011578 0.766209 0.073 Uiso 1 1 calc R U . . .
H53B H 0.571985 0.945189 0.730384 0.073 Uiso 1 1 calc R U . . .
C54 C 0.4099(7) 0.9062(8) 0.6949(4) 0.056(2) Uani 1 1 d . . . . .
H54A H 0.438849 0.852536 0.665227 0.067 Uiso 1 1 calc R U . . .
H54B H 0.379756 0.848569 0.722704 0.067 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                               MOLECULAR GEOMETRY                           #
#----------------------------------------------------------------------------#

_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
Ba1 O26 2.494(4) . ?
Ba1 O37 2.632(3) 3_766 ?
Ba1 O3 2.792(4) . ?
Ba1 O37 2.815(4) . ?
Ba1 O12 2.844(4) . ?
Ba1 O6 2.969(4) . ?
Ba1 N9 2.971(4) . ?
Ba1 N15 2.990(4) . ?
Ba1 F30 2.998(3) . ?
Ba1 C7 3.303(5) . ?
Ba1 Ba1 4.1434(8) 3_766 ?
C1 N15 1.485(7) . ?
C1 C2 1.505(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 O3 1.435(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
O3 C4 1.429(7) . ?
C4 C5 1.486(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 O6 1.429(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
O6 C7 1.431(6) . ?
C7 C8 1.513(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N9 1.495(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
N9 C27 1.470(6) . ?
N9 C10 1.481(6) . ?
C10 C11 1.519(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 O12 1.427(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
O12 C13 1.434(7) . ?
C13 C14 1.504(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N15 1.490(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
N15 C16 1.484(7) . ?
C16 C17 1.570(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 O26 1.327(6) . ?
C17 C22 1.554(7) . ?
C17 C18 1.562(8) . ?
C18 F19 1.326(8) . ?
C18 F21 1.330(7) . ?
C18 F20 1.343(7) . ?
C22 F24 1.336(8) . ?
C22 F25 1.337(7) . ?
C22 F23 1.353(7) . ?
C27 C28 1.571(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 O37 1.363(5) . ?
C28 C33 1.542(7) . ?
C28 C29 1.556(7) . ?
C29 F31 1.339(6) . ?
C29 F32 1.344(6) . ?
C29 F30 1.344(6) . ?
C33 F34 1.333(6) . ?
C33 F36 1.346(7) . ?
C33 F35 1.352(6) . ?
O50 C51 1.372(12) . ?
O50 C54 1.378(10) . ?
C51 C52 1.494(16) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.429(14) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.480(11) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 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
O26 Ba1 O37 91.92(11) . 3_766 ?
O26 Ba1 O3 106.32(12) . . ?
O37 Ba1 O3 89.86(11) 3_766 . ?
O26 Ba1 O37 96.70(11) . . ?
O37 Ba1 O37 81.03(10) 3_766 . ?
O3 Ba1 O37 155.53(11) . . ?
O26 Ba1 O12 106.03(12) . . ?
O37 Ba1 O12 159.73(11) 3_766 . ?
O3 Ba1 O12 76.30(11) . . ?
O37 Ba1 O12 105.56(10) . . ?
O26 Ba1 O6 164.06(12) . . ?
O37 Ba1 O6 86.15(10) 3_766 . ?
O3 Ba1 O6 57.90(11) . . ?
O37 Ba1 O6 98.62(10) . . ?
O12 Ba1 O6 74.00(11) . . ?
O26 Ba1 N9 139.11(12) . . ?
O37 Ba1 N9 111.07(11) 3_766 . ?
O3 Ba1 N9 107.04(12) . . ?
O37 Ba1 N9 56.69(11) . . ?
O12 Ba1 N9 60.69(11) . . ?
O6 Ba1 N9 55.31(11) . . ?
O26 Ba1 N15 60.06(12) . . ?
O37 Ba1 N15 125.61(12) 3_766 . ?
O3 Ba1 N15 60.43(12) . . ?
O37 Ba1 N15 142.04(11) . . ?
O12 Ba1 N15 59.81(12) . . ?
O6 Ba1 N15 108.72(12) . . ?
N9 Ba1 N15 120.46(12) . . ?
O26 Ba1 F30 76.35(11) . . ?
O37 Ba1 F30 134.08(10) 3_766 . ?
O3 Ba1 F30 136.05(10) . . ?
O37 Ba1 F30 57.24(9) . . ?
O12 Ba1 F30 61.45(10) . . ?
O6 Ba1 F30 115.97(9) . . ?
N9 Ba1 F30 63.27(10) . . ?
N15 Ba1 F30 86.74(10) . . ?
O26 Ba1 C7 163.52(12) . . ?
O37 Ba1 C7 72.94(12) 3_766 . ?
O3 Ba1 C7 80.68(12) . . ?
O37 Ba1 C7 74.95(11) . . ?
O12 Ba1 C7 90.03(12) . . ?
O6 Ba1 C7 25.68(11) . . ?
N9 Ba1 C7 46.96(12) . . ?
N15 Ba1 C7 134.33(13) . . ?
F30 Ba1 C7 109.31(11) . . ?
O26 Ba1 Ba1 95.77(8) . 3_766 ?
O37 Ba1 Ba1 42.16(7) 3_766 3_766 ?
O3 Ba1 Ba1 128.08(8) . 3_766 ?
O37 Ba1 Ba1 38.87(7) . 3_766 ?
O12 Ba1 Ba1 141.10(8) . 3_766 ?
O6 Ba1 Ba1 93.39(8) . 3_766 ?
N9 Ba1 Ba1 81.68(9) . 3_766 ?
N15 Ba1 Ba1 154.91(9) . 3_766 ?
F30 Ba1 Ba1 94.26(6) . 3_766 ?
C7 Ba1 Ba1 68.72(9) . 3_766 ?
N15 C1 C2 115.3(5) . . ?
N15 C1 H1A 108.5 . . ?
C2 C1 H1A 108.5 . . ?
N15 C1 H1B 108.5 . . ?
C2 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
O3 C2 C1 110.4(4) . . ?
O3 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
O3 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C4 O3 C2 113.5(4) . . ?
C4 O3 Ba1 122.1(3) . . ?
C2 O3 Ba1 121.8(3) . . ?
O3 C4 C5 109.2(5) . . ?
O3 C4 H4A 109.8 . . ?
C5 C4 H4A 109.8 . . ?
O3 C4 H4B 109.8 . . ?
C5 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
O6 C5 C4 108.9(5) . . ?
O6 C5 H5A 109.9 . . ?
C4 C5 H5A 109.9 . . ?
O6 C5 H5B 109.9 . . ?
C4 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
C5 O6 C7 113.7(4) . . ?
C5 O6 Ba1 105.6(3) . . ?
C7 O6 Ba1 90.3(3) . . ?
O6 C7 C8 109.7(4) . . ?
O6 C7 Ba1 64.0(2) . . ?
C8 C7 Ba1 89.8(3) . . ?
O6 C7 H7A 109.7 . . ?
C8 C7 H7A 109.7 . . ?
Ba1 C7 H7A 160.3 . . ?
O6 C7 H7B 109.7 . . ?
C8 C7 H7B 109.7 . . ?
Ba1 C7 H7B 60.5 . . ?
H7A C7 H7B 108.2 . . ?
N9 C8 C7 113.7(4) . . ?
N9 C8 H8A 108.8 . . ?
C7 C8 H8A 108.8 . . ?
N9 C8 H8B 108.8 . . ?
C7 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C27 N9 C10 110.7(4) . . ?
C27 N9 C8 109.3(4) . . ?
C10 N9 C8 109.9(4) . . ?
C27 N9 Ba1 114.5(3) . . ?
C10 N9 Ba1 108.4(3) . . ?
C8 N9 Ba1 103.7(3) . . ?
N9 C10 C11 112.8(4) . . ?
N9 C10 H10A 109.0 . . ?
C11 C10 H10A 109.0 . . ?
N9 C10 H10B 109.0 . . ?
C11 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
O12 C11 C10 108.6(4) . . ?
O12 C11 H11A 110.0 . . ?
C10 C11 H11A 110.0 . . ?
O12 C11 H11B 110.0 . . ?
C10 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
C11 O12 C13 112.7(4) . . ?
C11 O12 Ba1 118.4(3) . . ?
C13 O12 Ba1 113.9(3) . . ?
O12 C13 C14 107.6(4) . . ?
O12 C13 H13A 110.2 . . ?
C14 C13 H13A 110.2 . . ?
O12 C13 H13B 110.2 . . ?
C14 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
N15 C14 C13 111.3(5) . . ?
N15 C14 H14A 109.4 . . ?
C13 C14 H14A 109.4 . . ?
N15 C14 H14B 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C16 N15 C1 109.3(4) . . ?
C16 N15 C14 111.2(4) . . ?
C1 N15 C14 112.3(4) . . ?
C16 N15 Ba1 111.0(3) . . ?
C1 N15 Ba1 101.1(3) . . ?
C14 N15 Ba1 111.5(3) . . ?
N15 C16 C17 114.4(4) . . ?
N15 C16 H16A 108.7 . . ?
C17 C16 H16A 108.7 . . ?
N15 C16 H16B 108.7 . . ?
C17 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
O26 C17 C22 109.1(4) . . ?
O26 C17 C18 109.3(4) . . ?
C22 C17 C18 106.5(4) . . ?
O26 C17 C16 115.8(4) . . ?
C22 C17 C16 105.9(4) . . ?
C18 C17 C16 109.8(5) . . ?
F19 C18 F21 106.5(5) . . ?
F19 C18 F20 106.5(5) . . ?
F21 C18 F20 106.2(5) . . ?
F19 C18 C17 113.0(5) . . ?
F21 C18 C17 110.0(5) . . ?
F20 C18 C17 114.2(5) . . ?
F24 C22 F25 106.2(5) . . ?
F24 C22 F23 105.7(5) . . ?
F25 C22 F23 105.6(5) . . ?
F24 C22 C17 113.9(5) . . ?
F25 C22 C17 110.7(5) . . ?
F23 C22 C17 114.0(5) . . ?
C17 O26 Ba1 134.7(3) . . ?
N9 C27 C28 111.9(4) . . ?
N9 C27 H27A 109.2 . . ?
C28 C27 H27A 109.2 . . ?
N9 C27 H27B 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
O37 C28 C33 111.1(4) . . ?
O37 C28 C29 107.8(4) . . ?
C33 C28 C29 108.4(4) . . ?
O37 C28 C27 115.4(4) . . ?
C33 C28 C27 106.4(4) . . ?
C29 C28 C27 107.5(4) . . ?
F31 C29 F32 107.0(4) . . ?
F31 C29 F30 106.3(4) . . ?
F32 C29 F30 106.5(4) . . ?
F31 C29 C28 113.2(4) . . ?
F32 C29 C28 114.1(4) . . ?
F30 C29 C28 109.2(4) . . ?
C29 F30 Ba1 115.6(3) . . ?
F34 C33 F36 106.6(4) . . ?
F34 C33 F35 106.5(4) . . ?
F36 C33 F35 105.4(4) . . ?
F34 C33 C28 110.6(4) . . ?
F36 C33 C28 114.1(4) . . ?
F35 C33 C28 113.1(4) . . ?
C28 O37 Ba1 145.4(3) . 3_766 ?
C28 O37 Ba1 113.6(3) . . ?
Ba1 O37 Ba1 98.97(10) 3_766 . ?
C51 O50 C54 107.8(8) . . ?
O50 C51 C52 108.3(9) . . ?
O50 C51 H51A 110.0 . . ?
C52 C51 H51A 110.0 . . ?
O50 C51 H51B 110.0 . . ?
C52 C51 H51B 110.0 . . ?
H51A C51 H51B 108.4 . . ?
C53 C52 C51 104.1(9) . . ?
C53 C52 H52A 110.9 . . ?
C51 C52 H52A 110.9 . . ?
C53 C52 H52B 110.9 . . ?
C51 C52 H52B 110.9 . . ?
H52A C52 H52B 109.0 . . ?
C52 C53 C54 102.7(8) . . ?
C52 C53 H53A 111.2 . . ?
C54 C53 H53A 111.2 . . ?
C52 C53 H53B 111.2 . . ?
C54 C53 H53B 111.2 . . ?
H53A C53 H53B 109.1 . . ?
O50 C54 C53 106.6(7) . . ?
O50 C54 H54A 110.4 . . ?
C53 C54 H54A 110.4 . . ?
O50 C54 H54B 110.4 . . ?
C53 C54 H54B 110.4 . . ?
H54A C54 H54B 108.6 . . ?

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
N15 C1 C2 O3 54.6(7) . . . . ?
C1 C2 O3 C4 -173.9(5) . . . . ?
C1 C2 O3 Ba1 -11.8(6) . . . . ?
C2 O3 C4 C5 -172.7(5) . . . . ?
Ba1 O3 C4 C5 25.3(6) . . . . ?
O3 C4 C5 O6 -62.4(6) . . . . ?
C4 C5 O6 C7 162.3(5) . . . . ?
C4 C5 O6 Ba1 65.0(5) . . . . ?
C5 O6 C7 C8 173.1(4) . . . . ?
Ba1 O6 C7 C8 -79.7(4) . . . . ?
C5 O6 C7 Ba1 -107.2(4) . . . . ?
O6 C7 C8 N9 40.0(6) . . . . ?
Ba1 C7 C8 N9 -22.2(4) . . . . ?
C7 C8 N9 C27 148.2(4) . . . . ?
C7 C8 N9 C10 -90.1(5) . . . . ?
C7 C8 N9 Ba1 25.6(5) . . . . ?
C27 N9 C10 C11 -75.2(5) . . . . ?
C8 N9 C10 C11 163.8(4) . . . . ?
Ba1 N9 C10 C11 51.1(5) . . . . ?
N9 C10 C11 O12 -65.3(6) . . . . ?
C10 C11 O12 C13 -179.7(4) . . . . ?
C10 C11 O12 Ba1 43.7(5) . . . . ?
C11 O12 C13 C14 160.6(5) . . . . ?
Ba1 O12 C13 C14 -60.8(5) . . . . ?
O12 C13 C14 N15 67.2(6) . . . . ?
C2 C1 N15 C16 -179.6(5) . . . . ?
C2 C1 N15 C14 56.5(6) . . . . ?
C2 C1 N15 Ba1 -62.5(5) . . . . ?
C13 C14 N15 C16 85.6(6) . . . . ?
C13 C14 N15 C1 -151.6(5) . . . . ?
C13 C14 N15 Ba1 -38.9(6) . . . . ?
C1 N15 C16 C17 90.1(5) . . . . ?
C14 N15 C16 C17 -145.4(5) . . . . ?
Ba1 N15 C16 C17 -20.6(5) . . . . ?
N15 C16 C17 O26 12.4(7) . . . . ?
N15 C16 C17 C22 133.5(5) . . . . ?
N15 C16 C17 C18 -111.9(5) . . . . ?
O26 C17 C18 F19 59.1(6) . . . . ?
C22 C17 C18 F19 -58.7(6) . . . . ?
C16 C17 C18 F19 -172.9(5) . . . . ?
O26 C17 C18 F21 -59.8(6) . . . . ?
C22 C17 C18 F21 -177.6(5) . . . . ?
C16 C17 C18 F21 68.2(6) . . . . ?
O26 C17 C18 F20 -179.0(5) . . . . ?
C22 C17 C18 F20 63.2(7) . . . . ?
C16 C17 C18 F20 -51.0(7) . . . . ?
O26 C17 C22 F24 -54.9(6) . . . . ?
C18 C17 C22 F24 63.0(6) . . . . ?
C16 C17 C22 F24 179.9(5) . . . . ?
O26 C17 C22 F25 64.7(6) . . . . ?
C18 C17 C22 F25 -177.4(5) . . . . ?
C16 C17 C22 F25 -60.5(6) . . . . ?
O26 C17 C22 F23 -176.4(5) . . . . ?
C18 C17 C22 F23 -58.4(6) . . . . ?
C16 C17 C22 F23 58.4(6) . . . . ?
C22 C17 O26 Ba1 -112.0(5) . . . . ?
C18 C17 O26 Ba1 131.8(4) . . . . ?
C16 C17 O26 Ba1 7.3(7) . . . . ?
C10 N9 C27 C28 143.1(4) . . . . ?
C8 N9 C27 C28 -95.6(5) . . . . ?
Ba1 N9 C27 C28 20.2(5) . . . . ?
N9 C27 C28 O37 21.8(6) . . . . ?
N9 C27 C28 C33 145.5(4) . . . . ?
N9 C27 C28 C29 -98.6(5) . . . . ?
O37 C28 C29 F31 52.4(6) . . . . ?
C33 C28 C29 F31 -68.0(5) . . . . ?
C27 C28 C29 F31 177.4(4) . . . . ?
O37 C28 C29 F32 175.1(4) . . . . ?
C33 C28 C29 F32 54.7(6) . . . . ?
C27 C28 C29 F32 -59.9(5) . . . . ?
O37 C28 C29 F30 -65.8(5) . . . . ?
C33 C28 C29 F30 173.8(4) . . . . ?
C27 C28 C29 F30 59.2(5) . . . . ?
F31 C29 F30 Ba1 -88.0(4) . . . . ?
F32 C29 F30 Ba1 158.1(3) . . . . ?
C28 C29 F30 Ba1 34.4(5) . . . . ?
O37 C28 C33 F34 52.5(6) . . . . ?
C29 C28 C33 F34 170.8(4) . . . . ?
C27 C28 C33 F34 -73.8(5) . . . . ?
O37 C28 C33 F36 -67.7(6) . . . . ?
C29 C28 C33 F36 50.7(6) . . . . ?
C27 C28 C33 F36 166.0(4) . . . . ?
O37 C28 C33 F35 171.9(4) . . . . ?
C29 C28 C33 F35 -69.8(6) . . . . ?
C27 C28 C33 F35 45.6(6) . . . . ?
C33 C28 O37 Ba1 -18.8(7) . . . 3_766 ?
C29 C28 O37 Ba1 -137.4(4) . . . 3_766 ?
C27 C28 O37 Ba1 102.4(5) . . . 3_766 ?
C33 C28 O37 Ba1 -177.5(3) . . . . ?
C29 C28 O37 Ba1 63.9(4) . . . . ?
C27 C28 O37 Ba1 -56.3(5) . . . . ?
C54 O50 C51 C52 -9(2) . . . . ?
O50 C51 C52 C53 -12(2) . . . . ?
C51 C52 C53 C54 26.6(16) . . . . ?
C51 O50 C54 C53 26.0(14) . . . . ?
C52 C53 C54 O50 -33.3(12) . . . . ?

#----------------------------------------------------------------------------#
#===END OF CIF FILE FOR FAK26                                                #
#----------------------------------------------------------------------------#
####################################################################### 
# 
# 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_JH048
_database_code_depnum_ccdc_archive 'CCDC 1995101'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2020-04-06 deposited with the CCDC.	2020-09-07 downloaded from the CCDC.
;


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C18 H26 F12 N2 O6 Sr, 3(C H2 Cl2), H2 O '
_chemical_formula_sum            'C21 H34 Cl6 F12 N2 O7 Sr'
_chemical_formula_weight         954.82
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5178(11)
_cell_length_b                   12.8516(12)
_cell_length_c                   13.4163(10)
_cell_angle_alpha                93.561(3)
_cell_angle_beta                 112.062(3)
_cell_angle_gamma                99.661(3)
_cell_volume                     1797.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9004
_cell_measurement_theta_min      2.4633
_cell_measurement_theta_max      27.4942
_cell_measurement_wavelength     0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.390
_exptl_crystal_size_min          0.330
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             956
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.344
_exptl_absorpt_correction_T_max  0.509

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.0644
_diffrn_reflns_av_uneti/neti     0.0444
_diffrn_reflns_number            41400
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.012
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             8231
_reflns_number_gt                6826
_reflns_threshold_expression     >2sigma(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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2018)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0414P)²+5.2648P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8231
_refine_ls_number_parameters     454
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1124
_refine_ls_wR_factor_gt          0.1037
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.354
_refine_diff_density_min         -1.491
_refine_diff_density_rms         0.106

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Sr1 Sr 0.51836(3) 0.38941(2) 0.19852(2) 0.01069(8) Uani 1 1 d . . . . .
O1 O 0.4087(2) 0.18644(18) 0.10671(18) 0.0189(5) Uani 1 1 d . . . . .
C2 C 0.2774(3) 0.1609(3) 0.0937(3) 0.0235(7) Uani 1 1 d . . . . .
H2A H 0.236539 0.088316 0.053805 0.028 Uiso 1 1 calc R U . . .
H2B H 0.229781 0.212182 0.052490 0.028 Uiso 1 1 calc R U . . .
C3 C 0.2768(3) 0.1672(3) 0.2063(3) 0.0218(7) Uani 1 1 d . . . . .
H3A H 0.188502 0.140977 0.200888 0.026 Uiso 1 1 calc R U . . .
H3B H 0.331395 0.120396 0.248565 0.026 Uiso 1 1 calc R U . . .
N4 N 0.3243(2) 0.2775(2) 0.2639(2) 0.0153(5) Uani 1 1 d . . . . .
C5 C 0.3888(3) 0.2785(3) 0.3824(3) 0.0191(7) Uani 1 1 d . . . . .
H5A H 0.329447 0.233969 0.407827 0.023 Uiso 1 1 calc R U . . .
H5B H 0.407216 0.352316 0.418739 0.023 Uiso 1 1 calc R U . . .
C6 C 0.5122(3) 0.2384(3) 0.4167(3) 0.0194(7) Uani 1 1 d . . . . .
H6A H 0.550478 0.241816 0.496659 0.023 Uiso 1 1 calc R U . . .
H6B H 0.495120 0.163394 0.384027 0.023 Uiso 1 1 calc R U . . .
O7 O 0.5986(2) 0.30375(18) 0.38101(18) 0.0173(5) Uani 1 1 d . . . . .
C8 C 0.7215(3) 0.2750(3) 0.4175(3) 0.0188(6) Uani 1 1 d . . . . .
H8A H 0.717631 0.210305 0.371343 0.023 Uiso 1 1 calc R U . . .
H8B H 0.746677 0.259402 0.493273 0.023 Uiso 1 1 calc R U . . .
C9 C 0.8189(3) 0.3664(3) 0.4113(3) 0.0172(6) Uani 1 1 d . . . . .
H9A H 0.825957 0.428929 0.461764 0.021 Uiso 1 1 calc R U . . .
H9B H 0.903508 0.346164 0.435861 0.021 Uiso 1 1 calc R U . . .
N10 N 0.7870(2) 0.3972(2) 0.3009(2) 0.0137(5) Uani 1 1 d . . . . .
C11 C 0.8187(3) 0.3199(3) 0.2334(3) 0.0190(7) Uani 1 1 d . . . . .
H11A H 0.792788 0.246824 0.247822 0.023 Uiso 1 1 calc R U . . .
H11B H 0.912487 0.334594 0.253636 0.023 Uiso 1 1 calc R U . . .
C12 C 0.7518(3) 0.3265(3) 0.1137(3) 0.0206(7) Uani 1 1 d . . . . .
H12A H 0.773468 0.400477 0.099663 0.025 Uiso 1 1 calc R U . . .
H12B H 0.781546 0.279579 0.071175 0.025 Uiso 1 1 calc R U . . .
O13 O 0.6160(2) 0.29457(18) 0.08023(18) 0.0186(5) Uani 1 1 d . . . . .
C14 C 0.5670(3) 0.1856(3) 0.0347(3) 0.0225(7) Uani 1 1 d . . . . .
H14A H 0.609194 0.139279 0.087227 0.027 Uiso 1 1 calc R U . . .
H14B H 0.583306 0.171760 -0.031838 0.027 Uiso 1 1 calc R U . . .
C15 C 0.4259(4) 0.1629(3) 0.0079(3) 0.0241(7) Uani 1 1 d . . . . .
H15A H 0.383276 0.207750 -0.046229 0.029 Uiso 1 1 calc R U . . .
H15B H 0.388124 0.087114 -0.022759 0.029 Uiso 1 1 calc R U . . .
O21 O 0.3541(2) 0.48202(17) 0.20253(19) 0.0164(5) Uani 1 1 d . . . . .
C22 C 0.2484(3) 0.4535(3) 0.2234(3) 0.0150(6) Uani 1 1 d . . . . .
C23 C 0.2161(3) 0.3329(3) 0.2390(3) 0.0194(7) Uani 1 1 d . . . . .
H23A H 0.185345 0.329166 0.298705 0.023 Uiso 1 1 calc R U . . .
H23B H 0.145105 0.294376 0.171936 0.023 Uiso 1 1 calc R U . . .
C24 C 0.1315(3) 0.4694(3) 0.1242(3) 0.0186(7) Uani 1 1 d . . . . .
F25 F 0.1192(2) 0.40773(18) 0.03488(16) 0.0269(5) Uani 1 1 d . . . . .
F26 F 0.01911(19) 0.4431(2) 0.13553(18) 0.0317(5) Uani 1 1 d . . . . .
F27 F 0.1415(2) 0.56891(17) 0.10126(17) 0.0299(5) Uani 1 1 d . . . . .
C28 C 0.2591(3) 0.5270(3) 0.3231(3) 0.0217(7) Uani 1 1 d . . . . .
F29 F 0.3614(2) 0.51966(18) 0.41040(17) 0.0320(5) Uani 1 1 d . . . . .
F30 F 0.2739(2) 0.63026(17) 0.31030(18) 0.0335(5) Uani 1 1 d . . . . .
F31 F 0.1573(2) 0.5050(2) 0.35031(19) 0.0391(6) Uani 1 1 d . . . . .
O41 O 0.6598(2) 0.55901(18) 0.19661(17) 0.0152(4) Uani 1 1 d . . . . .
C42 C 0.7719(3) 0.5909(2) 0.2841(2) 0.0137(6) Uani 1 1 d . . . . .
C43 C 0.8574(3) 0.5056(3) 0.3054(3) 0.0160(6) Uani 1 1 d . . . . .
H43A H 0.896026 0.504543 0.250816 0.019 Uiso 1 1 calc R U . . .
H43B H 0.928109 0.526814 0.377903 0.019 Uiso 1 1 calc R U . . .
C44 C 0.8535(3) 0.6917(3) 0.2671(3) 0.0205(7) Uani 1 1 d . . . . .
F45 F 0.8909(2) 0.67062(18) 0.18634(17) 0.0297(5) Uani 1 1 d . . . . .
F46 F 0.9610(2) 0.73357(18) 0.35518(18) 0.0321(5) Uani 1 1 d . . . . .
F47 F 0.7885(2) 0.77050(16) 0.23999(19) 0.0312(5) Uani 1 1 d . . . . .
C48 C 0.7428(3) 0.6194(2) 0.3848(3) 0.0164(6) Uani 1 1 d . . . . .
F49 F 0.8447(2) 0.63350(17) 0.48042(15) 0.0253(4) Uani 1 1 d . . . . .
F50 F 0.6952(2) 0.70769(16) 0.38261(18) 0.0289(5) Uani 1 1 d . . . . .
F51 F 0.65475(18) 0.53987(15) 0.39120(15) 0.0195(4) Uani 1 1 d . . . . .
O61 O 0.3762(2) 0.4102(2) 0.0080(2) 0.0225(5) Uani 1 1 d . . . . .
H61A H 0.335(4) 0.442(4) 0.023(4) 0.027 Uiso 1 1 d . U . . .
H61B H 0.367(4) 0.422(3) -0.059(4) 0.027 Uiso 1 1 d . U . . .
C101 C 0.0370(9) 0.9833(5) 0.6748(5) 0.087(2) Uani 1 1 d . . . . .
H10A H -0.040169 1.012640 0.664850 0.104 Uiso 1 1 calc R U . . .
H10B H 0.099338 1.038563 0.662538 0.104 Uiso 1 1 calc R U . . .
Cl1 Cl 0.10336(17) 0.95744(14) 0.80820(13) 0.0741(5) Uani 1 1 d . . . . .
Cl2 Cl -0.0037(3) 0.87707(14) 0.58138(15) 0.1182(10) Uani 1 1 d . . . . .
C111 C 0.5808(8) 0.9075(4) 0.3254(5) 0.088(3) Uani 1 1 d . . . . .
H11C H 0.505368 0.851922 0.315927 0.105 Uiso 1 1 calc R U . . .
H11D H 0.642399 0.871698 0.308777 0.105 Uiso 1 1 calc R U . . .
Cl11 Cl 0.6484(2) 0.96205(12) 0.45439(12) 0.0983(8) Uani 1 1 d . . . . .
Cl12 Cl 0.53161(14) 0.99500(9) 0.23053(9) 0.0504(3) Uani 1 1 d . . . . .
C121 C 0.1741(5) 0.8036(4) 0.1675(4) 0.0452(11) Uani 1 1 d . . . . .
H12C H 0.111657 0.740291 0.167235 0.054 Uiso 1 1 calc R U . . .
H12D H 0.248138 0.778646 0.161142 0.054 Uiso 1 1 calc R U . . .
Cl21 Cl 0.22628(18) 0.88766(11) 0.29123(13) 0.0679(4) Uani 1 1 d . . . . .
Cl22 Cl 0.10211(16) 0.86840(11) 0.05453(13) 0.0641(4) Uani 1 1 d . . . . .
O201 O 0.4422(3) 0.6877(2) 0.1728(3) 0.0368(7) Uani 1 1 d . . . . .
H201 H 0.404(5) 0.632(4) 0.180(4) 0.044 Uiso 1 1 d . U . . .
H202 H 0.507(5) 0.672(4) 0.162(4) 0.044 Uiso 1 1 d . U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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
Sr1 O21 2.413(2) . ?
Sr1 O41 2.500(2) . ?
Sr1 O61 2.525(2) . ?
Sr1 O13 2.613(2) . ?
Sr1 O7 2.653(2) . ?
Sr1 O1 2.691(2) . ?
Sr1 N10 2.856(3) . ?
Sr1 F51 2.8632(19) . ?
Sr1 N4 2.895(3) . ?
Sr1 C42 3.336(3) . ?
Sr1 H61A 2.72(4) . ?
O1 C2 1.433(4) . ?
O1 C15 1.433(4) . ?
C2 C3 1.510(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N4 1.481(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N4 C5 1.478(4) . ?
N4 C23 1.479(4) . ?
C5 C6 1.510(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 O7 1.432(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
O7 C8 1.435(4) . ?
C8 C9 1.511(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N10 1.483(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
N10 C43 1.475(4) . ?
N10 C11 1.484(4) . ?
C11 C12 1.513(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O13 1.432(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
O13 C14 1.422(4) . ?
C14 C15 1.499(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
O21 C22 1.347(4) . ?
C22 C28 1.542(5) . ?
C22 C24 1.551(4) . ?
C22 C23 1.578(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 F27 1.330(4) . ?
C24 F25 1.342(4) . ?
C24 F26 1.349(4) . ?
C28 F29 1.335(4) . ?
C28 F30 1.339(4) . ?
C28 F31 1.347(4) . ?
O41 C42 1.356(4) . ?
C42 C48 1.546(4) . ?
C42 C44 1.549(4) . ?
C42 C43 1.564(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 F45 1.335(4) . ?
C44 F47 1.347(4) . ?
C44 F46 1.348(4) . ?
C48 F50 1.339(4) . ?
C48 F51 1.345(4) . ?
C48 F49 1.351(4) . ?
O61 H61A 0.75(5) . ?
O61 H61B 0.88(5) . ?
C101 Cl2 1.669(6) . ?
C101 Cl1 1.740(7) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C111 Cl11 1.658(6) . ?
C111 Cl12 1.747(6) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C121 Cl21 1.759(5) . ?
C121 Cl22 1.768(5) . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?
O201 H201 0.81(5) . ?
O201 H202 0.86(6) . ?

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
O21 Sr1 O41 91.70(7) . . ?
O21 Sr1 O61 69.88(8) . . ?
O41 Sr1 O61 86.36(8) . . ?
O21 Sr1 O13 147.26(8) . . ?
O41 Sr1 O13 87.09(7) . . ?
O61 Sr1 O13 77.39(8) . . ?
O21 Sr1 O7 107.43(7) . . ?
O41 Sr1 O7 115.12(7) . . ?
O61 Sr1 O7 158.51(8) . . ?
O13 Sr1 O7 102.61(7) . . ?
O21 Sr1 O1 108.94(7) . . ?
O41 Sr1 O1 146.82(7) . . ?
O61 Sr1 O1 77.28(8) . . ?
O13 Sr1 O1 61.40(7) . . ?
O7 Sr1 O1 83.88(7) . . ?
O21 Sr1 N10 142.06(8) . . ?
O41 Sr1 N10 64.56(7) . . ?
O61 Sr1 N10 132.32(8) . . ?
O13 Sr1 N10 64.87(7) . . ?
O7 Sr1 N10 63.12(7) . . ?
O1 Sr1 N10 106.40(7) . . ?
O21 Sr1 F51 78.51(7) . . ?
O41 Sr1 F51 58.96(6) . . ?
O61 Sr1 F51 132.04(8) . . ?
O13 Sr1 F51 127.03(6) . . ?
O7 Sr1 F51 65.22(6) . . ?
O1 Sr1 F51 148.85(6) . . ?
N10 Sr1 F51 64.05(6) . . ?
O21 Sr1 N4 63.09(7) . . ?
O41 Sr1 N4 149.95(7) . . ?
O61 Sr1 N4 98.74(8) . . ?
O13 Sr1 N4 122.95(7) . . ?
O7 Sr1 N4 62.85(7) . . ?
O1 Sr1 N4 62.29(7) . . ?
N10 Sr1 N4 125.64(7) . . ?
F51 Sr1 N4 97.92(7) . . ?
O21 Sr1 C42 100.59(8) . . ?
O41 Sr1 C42 21.29(7) . . ?
O61 Sr1 C42 107.57(8) . . ?
O13 Sr1 C42 89.92(7) . . ?
O7 Sr1 C42 93.91(7) . . ?
O1 Sr1 C42 149.68(7) . . ?
N10 Sr1 C42 47.72(7) . . ?
F51 Sr1 C42 44.04(6) . . ?
N4 Sr1 C42 141.95(8) . . ?
O21 Sr1 H61A 54.0(10) . . ?
O41 Sr1 H61A 86.5(9) . . ?
O61 Sr1 H61A 15.9(10) . . ?
O13 Sr1 H61A 93.3(10) . . ?
O7 Sr1 H61A 153.4(10) . . ?
O1 Sr1 H61A 85.3(9) . . ?
N10 Sr1 H61A 143.5(10) . . ?
F51 Sr1 H61A 120.7(10) . . ?
N4 Sr1 H61A 90.6(10) . . ?
C42 Sr1 H61A 107.4(9) . . ?
C2 O1 C15 113.1(3) . . ?
C2 O1 Sr1 111.49(19) . . ?
C15 O1 Sr1 111.61(18) . . ?
O1 C2 C3 106.9(3) . . ?
O1 C2 H2A 110.3 . . ?
C3 C2 H2A 110.3 . . ?
O1 C2 H2B 110.3 . . ?
C3 C2 H2B 110.3 . . ?
H2A C2 H2B 108.6 . . ?
N4 C3 C2 111.7(3) . . ?
N4 C3 H3A 109.3 . . ?
C2 C3 H3A 109.3 . . ?
N4 C3 H3B 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
C5 N4 C23 110.5(3) . . ?
C5 N4 C3 111.2(3) . . ?
C23 N4 C3 109.4(3) . . ?
C5 N4 Sr1 105.32(18) . . ?
C23 N4 Sr1 110.48(18) . . ?
C3 N4 Sr1 109.89(19) . . ?
N4 C5 C6 114.2(3) . . ?
N4 C5 H5A 108.7 . . ?
C6 C5 H5A 108.7 . . ?
N4 C5 H5B 108.7 . . ?
C6 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
O7 C6 C5 108.7(2) . . ?
O7 C6 H6A 110.0 . . ?
C5 C6 H6A 110.0 . . ?
O7 C6 H6B 110.0 . . ?
C5 C6 H6B 110.0 . . ?
H6A C6 H6B 108.3 . . ?
C6 O7 C8 111.8(2) . . ?
C6 O7 Sr1 122.32(18) . . ?
C8 O7 Sr1 119.12(18) . . ?
O7 C8 C9 108.9(3) . . ?
O7 C8 H8A 109.9 . . ?
C9 C8 H8A 109.9 . . ?
O7 C8 H8B 109.9 . . ?
C9 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
N10 C9 C8 113.6(3) . . ?
N10 C9 H9A 108.8 . . ?
C8 C9 H9A 108.8 . . ?
N10 C9 H9B 108.8 . . ?
C8 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C43 N10 C9 110.9(2) . . ?
C43 N10 C11 109.8(2) . . ?
C9 N10 C11 109.6(2) . . ?
C43 N10 Sr1 109.23(17) . . ?
C9 N10 Sr1 109.96(18) . . ?
C11 N10 Sr1 107.19(18) . . ?
N10 C11 C12 111.4(3) . . ?
N10 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
N10 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
O13 C12 C11 110.3(3) . . ?
O13 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 . . ?
O13 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C14 O13 C12 113.6(3) . . ?
C14 O13 Sr1 121.28(18) . . ?
C12 O13 Sr1 115.41(18) . . ?
O13 C14 C15 107.6(3) . . ?
O13 C14 H14A 110.2 . . ?
C15 C14 H14A 110.2 . . ?
O13 C14 H14B 110.2 . . ?
C15 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
O1 C15 C14 107.4(3) . . ?
O1 C15 H15A 110.2 . . ?
C14 C15 H15A 110.2 . . ?
O1 C15 H15B 110.2 . . ?
C14 C15 H15B 110.2 . . ?
H15A C15 H15B 108.5 . . ?
C22 O21 Sr1 132.91(19) . . ?
O21 C22 C28 109.4(3) . . ?
O21 C22 C24 108.1(3) . . ?
C28 C22 C24 108.1(3) . . ?
O21 C22 C23 115.3(3) . . ?
C28 C22 C23 110.3(3) . . ?
C24 C22 C23 105.3(3) . . ?
N4 C23 C22 114.8(2) . . ?
N4 C23 H23A 108.6 . . ?
C22 C23 H23A 108.6 . . ?
N4 C23 H23B 108.6 . . ?
C22 C23 H23B 108.6 . . ?
H23A C23 H23B 107.5 . . ?
F27 C24 F25 106.3(3) . . ?
F27 C24 F26 106.8(3) . . ?
F25 C24 F26 106.1(3) . . ?
F27 C24 C22 113.2(3) . . ?
F25 C24 C22 110.3(3) . . ?
F26 C24 C22 113.6(3) . . ?
F29 C28 F30 105.6(3) . . ?
F29 C28 F31 106.5(3) . . ?
F30 C28 F31 106.1(3) . . ?
F29 C28 C22 110.8(3) . . ?
F30 C28 C22 113.2(3) . . ?
F31 C28 C22 113.9(3) . . ?
C42 O41 Sr1 116.65(17) . . ?
O41 C42 C48 108.8(2) . . ?
O41 C42 C44 110.6(2) . . ?
C48 C42 C44 108.1(3) . . ?
O41 C42 C43 113.0(3) . . ?
C48 C42 C43 110.4(2) . . ?
C44 C42 C43 105.7(2) . . ?
O41 C42 Sr1 42.05(13) . . ?
C48 C42 Sr1 88.92(17) . . ?
C44 C42 Sr1 152.4(2) . . ?
C43 C42 Sr1 87.44(16) . . ?
N10 C43 C42 113.6(2) . . ?
N10 C43 H43A 108.8 . . ?
C42 C43 H43A 108.8 . . ?
N10 C43 H43B 108.8 . . ?
C42 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
F45 C44 F47 105.9(3) . . ?
F45 C44 F46 106.4(3) . . ?
F47 C44 F46 106.4(3) . . ?
F45 C44 C42 111.3(3) . . ?
F47 C44 C42 112.6(3) . . ?
F46 C44 C42 113.7(3) . . ?
F50 C48 F51 106.4(3) . . ?
F50 C48 F49 105.9(3) . . ?
F51 C48 F49 106.0(2) . . ?
F50 C48 C42 113.8(3) . . ?
F51 C48 C42 109.6(2) . . ?
F49 C48 C42 114.5(3) . . ?
C48 F51 Sr1 115.53(17) . . ?
Sr1 O61 H61A 97(3) . . ?
Sr1 O61 H61B 150(3) . . ?
H61A O61 H61B 106(4) . . ?
Cl2 C101 Cl1 114.4(4) . . ?
Cl2 C101 H10A 108.7 . . ?
Cl1 C101 H10A 108.7 . . ?
Cl2 C101 H10B 108.7 . . ?
Cl1 C101 H10B 108.7 . . ?
H10A C101 H10B 107.6 . . ?
Cl11 C111 Cl12 115.8(3) . . ?
Cl11 C111 H11C 108.3 . . ?
Cl12 C111 H11C 108.3 . . ?
Cl11 C111 H11D 108.3 . . ?
Cl12 C111 H11D 108.3 . . ?
H11C C111 H11D 107.4 . . ?
Cl21 C121 Cl22 112.2(3) . . ?
Cl21 C121 H12C 109.2 . . ?
Cl22 C121 H12C 109.2 . . ?
Cl21 C121 H12D 109.2 . . ?
Cl22 C121 H12D 109.2 . . ?
H12C C121 H12D 107.9 . . ?
H201 O201 H202 105(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
C15 O1 C2 C3 168.1(3) . . . . ?
Sr1 O1 C2 C3 -65.2(3) . . . . ?
O1 C2 C3 N4 66.2(3) . . . . ?
C2 C3 N4 C5 -149.2(3) . . . . ?
C2 C3 N4 C23 88.5(3) . . . . ?
C2 C3 N4 Sr1 -33.0(3) . . . . ?
C23 N4 C5 C6 -171.3(3) . . . . ?
C3 N4 C5 C6 67.0(3) . . . . ?
Sr1 N4 C5 C6 -52.0(3) . . . . ?
N4 C5 C6 O7 59.1(4) . . . . ?
C5 C6 O7 C8 175.9(3) . . . . ?
C5 C6 O7 Sr1 -33.4(3) . . . . ?
C6 O7 C8 C9 -161.1(3) . . . . ?
Sr1 O7 C8 C9 47.1(3) . . . . ?
O7 C8 C9 N10 -58.0(3) . . . . ?
C8 C9 N10 C43 160.8(3) . . . . ?
C8 C9 N10 C11 -77.7(3) . . . . ?
C8 C9 N10 Sr1 39.9(3) . . . . ?
C43 N10 C11 C12 -75.6(3) . . . . ?
C9 N10 C11 C12 162.3(3) . . . . ?
Sr1 N10 C11 C12 43.0(3) . . . . ?
N10 C11 C12 O13 -65.1(3) . . . . ?
C11 C12 O13 C14 -95.4(3) . . . . ?
C11 C12 O13 Sr1 51.3(3) . . . . ?
C12 O13 C14 C15 177.7(3) . . . . ?
Sr1 O13 C14 C15 33.3(3) . . . . ?
C2 O1 C15 C14 -175.9(3) . . . . ?
Sr1 O1 C15 C14 57.4(3) . . . . ?
O13 C14 C15 O1 -58.7(4) . . . . ?
Sr1 O21 C22 C28 118.9(3) . . . . ?
Sr1 O21 C22 C24 -123.5(2) . . . . ?
Sr1 O21 C22 C23 -6.1(4) . . . . ?
C5 N4 C23 C22 96.0(3) . . . . ?
C3 N4 C23 C22 -141.3(3) . . . . ?
Sr1 N4 C23 C22 -20.2(3) . . . . ?
O21 C22 C23 N4 18.8(4) . . . . ?
C28 C22 C23 N4 -105.7(3) . . . . ?
C24 C22 C23 N4 137.9(3) . . . . ?
O21 C22 C24 F27 -58.0(3) . . . . ?
C28 C22 C24 F27 60.3(3) . . . . ?
C23 C22 C24 F27 178.3(3) . . . . ?
O21 C22 C24 F25 60.9(3) . . . . ?
C28 C22 C24 F25 179.3(3) . . . . ?
C23 C22 C24 F25 -62.8(3) . . . . ?
O21 C22 C24 F26 179.9(3) . . . . ?
C28 C22 C24 F26 -61.7(4) . . . . ?
C23 C22 C24 F26 56.2(3) . . . . ?
O21 C22 C28 F29 -60.1(4) . . . . ?
C24 C22 C28 F29 -177.7(3) . . . . ?
C23 C22 C28 F29 67.7(3) . . . . ?
O21 C22 C28 F30 58.4(4) . . . . ?
C24 C22 C28 F30 -59.2(4) . . . . ?
C23 C22 C28 F30 -173.8(3) . . . . ?
O21 C22 C28 F31 179.8(3) . . . . ?
C24 C22 C28 F31 62.2(4) . . . . ?
C23 C22 C28 F31 -52.4(4) . . . . ?
Sr1 O41 C42 C48 -65.9(3) . . . . ?
Sr1 O41 C42 C44 175.43(19) . . . . ?
Sr1 O41 C42 C43 57.1(3) . . . . ?
C9 N10 C43 C42 -105.9(3) . . . . ?
C11 N10 C43 C42 132.8(3) . . . . ?
Sr1 N10 C43 C42 15.5(3) . . . . ?
O41 C42 C43 N10 -46.8(3) . . . . ?
C48 C42 C43 N10 75.4(3) . . . . ?
C44 C42 C43 N10 -167.9(2) . . . . ?
Sr1 C42 C43 N10 -12.5(2) . . . . ?
O41 C42 C44 F45 -65.8(3) . . . . ?
C48 C42 C44 F45 175.1(3) . . . . ?
C43 C42 C44 F45 56.8(3) . . . . ?
Sr1 C42 C44 F45 -59.2(6) . . . . ?
O41 C42 C44 F47 52.9(4) . . . . ?
C48 C42 C44 F47 -66.2(3) . . . . ?
C43 C42 C44 F47 175.6(3) . . . . ?
Sr1 C42 C44 F47 59.6(5) . . . . ?
O41 C42 C44 F46 174.0(3) . . . . ?
C48 C42 C44 F46 55.0(4) . . . . ?
C43 C42 C44 F46 -63.3(3) . . . . ?
Sr1 C42 C44 F46 -179.3(3) . . . . ?
O41 C42 C48 F50 -69.6(3) . . . . ?
C44 C42 C48 F50 50.6(3) . . . . ?
C43 C42 C48 F50 165.9(3) . . . . ?
Sr1 C42 C48 F50 -107.3(2) . . . . ?
O41 C42 C48 F51 49.4(3) . . . . ?
C44 C42 C48 F51 169.6(2) . . . . ?
C43 C42 C48 F51 -75.2(3) . . . . ?
Sr1 C42 C48 F51 11.7(2) . . . . ?
O41 C42 C48 F49 168.4(2) . . . . ?
C44 C42 C48 F49 -71.4(3) . . . . ?
C43 C42 C48 F49 43.8(3) . . . . ?
Sr1 C42 C48 F49 130.7(2) . . . . ?
F50 C48 F51 Sr1 108.3(2) . . . . ?
F49 C48 F51 Sr1 -139.30(18) . . . . ?
C42 C48 F51 Sr1 -15.2(3) . . . . ?

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR JH048                                                  #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
####################################################################### 
# 
# 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_FAK_03
_database_code_depnum_ccdc_archive 'CCDC 2009320'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2020-06-11 deposited with the CCDC.	2020-09-07 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                              CHEMICAL_INFORMATION                          #
#----------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C18 H26 F12 N2 O5'
_chemical_formula_sum            'C18 H26 F12 N2 O5'
_chemical_formula_weight         578.41
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                             UNIT CELL INFORMATION                          #
#----------------------------------------------------------------------------#


_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-y,-z

_cell_length_a                   6.6356(8)
_cell_length_b                   12.7690(14)
_cell_length_c                   15.2327(15)
_cell_angle_alpha                68.157(3)
_cell_angle_beta                 84.686(3)
_cell_angle_gamma                83.583(4)
_cell_volume                     1188.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9944
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      27.45
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                              CRYSTAL INFORMATION                           #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.090
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             592
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                             ABSORPTION CORRECTION                          #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.651
_exptl_absorpt_correction_T_max  0.984

#----------------------------------------------------------------------------#
#                                DATA COLLECTION                             #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.0666
_diffrn_reflns_av_uneti/neti     0.0620
_diffrn_reflns_number            23156
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.094
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             5448
_reflns_number_gt                4470
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                             COMPUTER PROGRAMS USED                         #
#----------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2014)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2016)'

#----------------------------------------------------------------------------#
#                             REFINEMENT INFORMATION                         #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0650P)²+0.4751P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5448
_refine_ls_number_parameters     340
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1394
_refine_ls_wR_factor_gt          0.1306
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.074

#...............................................................................
# .RES SHELXL file: job.res
# .HKL SHELXL file: job.hkl
#...............................................................................



# ............... End of .HKL file .............................................
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS            #
#----------------------------------------------------------------------------#

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'

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
N1 N 0.4392(2) 0.81706(11) 0.76860(9) 0.0186(3) Uani 1 1 d . . . . .
C2 C 0.5351(3) 0.89120(15) 0.67942(12) 0.0242(3) Uani 1 1 d . . . . .
H2A H 0.682288 0.889379 0.686747 0.029 Uiso 1 1 calc R U . . .
H2B H 0.475624 0.970072 0.664751 0.029 Uiso 1 1 calc R U . . .
C3 C 0.5046(3) 0.85393(15) 0.59838(12) 0.0249(3) Uani 1 1 d . . . . .
H3A H 0.570739 0.904273 0.539051 0.030 Uiso 1 1 calc R U . . .
H3B H 0.565973 0.775610 0.611814 0.030 Uiso 1 1 calc R U . . .
O4 O 0.29400(18) 0.85915(11) 0.58842(8) 0.0267(3) Uani 1 1 d . . . . .
C5 C 0.2498(3) 0.82520(17) 0.51395(12) 0.0303(4) Uani 1 1 d . . . . .
H5A H 0.339730 0.757509 0.514982 0.036 Uiso 1 1 calc R U . . .
H5B H 0.273069 0.886774 0.452027 0.036 Uiso 1 1 calc R U . . .
C6 C 0.0312(3) 0.79849(16) 0.52730(12) 0.0299(4) Uani 1 1 d . . . . .
H6A H -0.054080 0.860538 0.540107 0.036 Uiso 1 1 calc R U . . .
H6B H -0.011189 0.795614 0.467657 0.036 Uiso 1 1 calc R U . . .
O7 O -0.00539(18) 0.69400(10) 0.60261(8) 0.0261(3) Uani 1 1 d . . . . .
C8 C 0.0575(3) 0.59884(16) 0.57665(13) 0.0316(4) Uani 1 1 d . . . . .
H8A H 0.206160 0.595746 0.562205 0.038 Uiso 1 1 calc R U . . .
H8B H -0.009810 0.606558 0.518956 0.038 Uiso 1 1 calc R U . . .
C9 C 0.0040(3) 0.49125(15) 0.65583(13) 0.0283(4) Uani 1 1 d . . . . .
H9A H -0.142190 0.498742 0.674650 0.034 Uiso 1 1 calc R U . . .
H9B H 0.026533 0.428012 0.632363 0.034 Uiso 1 1 calc R U . . .
N10 N 0.1230(2) 0.46328(11) 0.73980(10) 0.0204(3) Uani 1 1 d . . . . .
C11 C 0.0169(3) 0.50831(14) 0.80931(12) 0.0253(4) Uani 1 1 d . . . . .
H11A H -0.086121 0.456540 0.846980 0.030 Uiso 1 1 calc R U . . .
H11B H -0.055129 0.582750 0.775029 0.030 Uiso 1 1 calc R U . . .
C12 C 0.1577(3) 0.52202(14) 0.87536(12) 0.0255(4) Uani 1 1 d . . . . .
H12A H 0.079941 0.552593 0.920476 0.031 Uiso 1 1 calc R U . . .
H12B H 0.227489 0.447783 0.911961 0.031 Uiso 1 1 calc R U . . .
O13 O 0.30230(18) 0.59775(9) 0.82024(8) 0.0223(3) Uani 1 1 d . . . . .
C14 C 0.4456(3) 0.61573(14) 0.87558(12) 0.0253(4) Uani 1 1 d . . . . .
H14A H 0.536935 0.546142 0.902591 0.030 Uiso 1 1 calc R U . . .
H14B H 0.374590 0.634812 0.928459 0.030 Uiso 1 1 calc R U . . .
C15 C 0.5666(3) 0.71154(14) 0.81291(12) 0.0248(3) Uani 1 1 d . . . . .
H15A H 0.666589 0.725183 0.851019 0.030 Uiso 1 1 calc R U . . .
H15B H 0.642884 0.689359 0.762654 0.030 Uiso 1 1 calc R U . . .
C21 C 0.3534(2) 0.87250(13) 0.83305(11) 0.0197(3) Uani 1 1 d . . . . .
H21A H 0.405387 0.948041 0.813704 0.024 Uiso 1 1 calc R U . . .
H21B H 0.395002 0.827075 0.898038 0.024 Uiso 1 1 calc R U . . .
C22 C 0.1140(2) 0.88573(13) 0.83181(11) 0.0190(3) Uani 1 1 d . . . . .
O23 O 0.04406(18) 0.81742(11) 0.79043(10) 0.0270(3) Uani 1 1 d . . . . .
H23 H 0.150(4) 0.7967(19) 0.7608(16) 0.032 Uiso 1 1 d . U . . .
C24 C 0.0373(3) 1.00854(14) 0.77590(13) 0.0267(4) Uani 1 1 d . . . . .
F25 F -0.16285(17) 1.02295(10) 0.76755(10) 0.0438(3) Uani 1 1 d . . . . .
F26 F 0.08373(18) 1.07997(9) 0.81541(9) 0.0383(3) Uani 1 1 d . . . . .
F27 F 0.1241(2) 1.04259(10) 0.68834(8) 0.0431(3) Uani 1 1 d . . . . .
C28 C 0.0210(3) 0.84930(16) 0.93363(14) 0.0326(4) Uani 1 1 d . . . . .
F29 F 0.0692(2) 0.73801(10) 0.98047(9) 0.0477(3) Uani 1 1 d . . . . .
F30 F -0.1801(2) 0.86544(14) 0.93843(11) 0.0587(4) Uani 1 1 d . . . . .
F31 F 0.0925(2) 0.90288(11) 0.98244(9) 0.0498(4) Uani 1 1 d . . . . .
C41 C 0.2045(2) 0.34535(13) 0.78048(12) 0.0222(3) Uani 1 1 d . . . . .
H41A H 0.140179 0.299054 0.753017 0.027 Uiso 1 1 calc R U . . .
H41B H 0.173834 0.315663 0.849821 0.027 Uiso 1 1 calc R U . . .
C42 C 0.4408(2) 0.33714(14) 0.75884(12) 0.0229(3) Uani 1 1 d . . . . .
O43 O 0.5182(2) 0.44067(11) 0.73902(11) 0.0336(3) Uani 1 1 d . . . . .
H43 H 0.405(4) 0.484(2) 0.7336(17) 0.040 Uiso 1 1 d . U . . .
C44 C 0.4948(3) 0.30302(16) 0.67237(13) 0.0295(4) Uani 1 1 d . . . . .
F45 F 0.4032(2) 0.37737(13) 0.59695(9) 0.0536(4) Uani 1 1 d . . . . .
F46 F 0.69324(18) 0.29933(11) 0.64887(9) 0.0434(3) Uani 1 1 d . . . . .
F47 F 0.4362(2) 0.20155(11) 0.68539(10) 0.0489(4) Uani 1 1 d . . . . .
C48 C 0.5462(3) 0.25204(18) 0.84522(14) 0.0348(4) Uani 1 1 d . . . . .
F49 F 0.74688(19) 0.24222(13) 0.83105(10) 0.0517(4) Uani 1 1 d . . . . .
F50 F 0.4806(2) 0.14949(11) 0.87189(10) 0.0543(4) Uani 1 1 d . . . . .
F51 F 0.5071(2) 0.28525(14) 0.91938(9) 0.0544(4) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                               MOLECULAR GEOMETRY                           #
#----------------------------------------------------------------------------#

_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
N1 C21 1.4535(19) . ?
N1 C15 1.470(2) . ?
N1 C2 1.471(2) . ?
C2 C3 1.515(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 O4 1.411(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
O4 C5 1.420(2) . ?
C5 C6 1.505(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 O7 1.427(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
O7 C8 1.422(2) . ?
C8 C9 1.505(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N10 1.474(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
N10 C41 1.459(2) . ?
N10 C11 1.474(2) . ?
C11 C12 1.502(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O13 1.419(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
O13 C14 1.417(2) . ?
C14 C15 1.504(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C21 C22 1.580(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 O23 1.3883(19) . ?
C22 C24 1.534(2) . ?
C22 C28 1.534(2) . ?
O23 H23 0.87(2) . ?
C24 F25 1.331(2) . ?
C24 F27 1.335(2) . ?
C24 F26 1.340(2) . ?
C28 F30 1.327(2) . ?
C28 F31 1.328(2) . ?
C28 F29 1.348(2) . ?
C41 C42 1.572(2) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 O43 1.389(2) . ?
C42 C48 1.529(3) . ?
C42 C44 1.536(2) . ?
O43 H43 0.88(3) . ?
C44 F46 1.332(2) . ?
C44 F47 1.333(2) . ?
C44 F45 1.334(2) . ?
C48 F49 1.329(2) . ?
C48 F50 1.330(3) . ?
C48 F51 1.342(2) . ?

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
C21 N1 C15 114.70(13) . . ?
C21 N1 C2 115.43(12) . . ?
C15 N1 C2 111.97(13) . . ?
N1 C2 C3 111.05(13) . . ?
N1 C2 H2A 109.4 . . ?
C3 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
C3 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
O4 C3 C2 108.27(13) . . ?
O4 C3 H3A 110.0 . . ?
C2 C3 H3A 110.0 . . ?
O4 C3 H3B 110.0 . . ?
C2 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
C3 O4 C5 112.48(13) . . ?
O4 C5 C6 108.62(14) . . ?
O4 C5 H5A 110.0 . . ?
C6 C5 H5A 110.0 . . ?
O4 C5 H5B 110.0 . . ?
C6 C5 H5B 110.0 . . ?
H5A C5 H5B 108.3 . . ?
O7 C6 C5 113.61(15) . . ?
O7 C6 H6A 108.8 . . ?
C5 C6 H6A 108.8 . . ?
O7 C6 H6B 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C8 O7 C6 112.24(14) . . ?
O7 C8 C9 110.36(15) . . ?
O7 C8 H8A 109.6 . . ?
C9 C8 H8A 109.6 . . ?
O7 C8 H8B 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
N10 C9 C8 113.31(14) . . ?
N10 C9 H9A 108.9 . . ?
C8 C9 H9A 108.9 . . ?
N10 C9 H9B 108.9 . . ?
C8 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C41 N10 C9 115.14(13) . . ?
C41 N10 C11 114.30(13) . . ?
C9 N10 C11 111.58(14) . . ?
N10 C11 C12 112.99(14) . . ?
N10 C11 H11A 109.0 . . ?
C12 C11 H11A 109.0 . . ?
N10 C11 H11B 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
O13 C12 C11 108.16(13) . . ?
O13 C12 H12A 110.1 . . ?
C11 C12 H12A 110.1 . . ?
O13 C12 H12B 110.1 . . ?
C11 C12 H12B 110.1 . . ?
H12A C12 H12B 108.4 . . ?
C14 O13 C12 113.00(13) . . ?
O13 C14 C15 108.35(13) . . ?
O13 C14 H14A 110.0 . . ?
C15 C14 H14A 110.0 . . ?
O13 C14 H14B 110.0 . . ?
C15 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
N1 C15 C14 112.85(14) . . ?
N1 C15 H15A 109.0 . . ?
C14 C15 H15A 109.0 . . ?
N1 C15 H15B 109.0 . . ?
C14 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
N1 C21 C22 109.91(12) . . ?
N1 C21 H21A 109.7 . . ?
C22 C21 H21A 109.7 . . ?
N1 C21 H21B 109.7 . . ?
C22 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
O23 C22 C24 107.81(13) . . ?
O23 C22 C28 107.10(14) . . ?
C24 C22 C28 109.61(13) . . ?
O23 C22 C21 111.63(12) . . ?
C24 C22 C21 110.89(13) . . ?
C28 C22 C21 109.71(13) . . ?
C22 O23 H23 105.4(15) . . ?
F25 C24 F27 107.11(15) . . ?
F25 C24 F26 107.18(14) . . ?
F27 C24 F26 106.77(15) . . ?
F25 C24 C22 113.33(14) . . ?
F27 C24 C22 110.05(14) . . ?
F26 C24 C22 112.08(14) . . ?
F30 C28 F31 107.93(15) . . ?
F30 C28 F29 106.83(16) . . ?
F31 C28 F29 106.19(17) . . ?
F30 C28 C22 113.35(16) . . ?
F31 C28 C22 111.98(16) . . ?
F29 C28 C22 110.18(14) . . ?
N10 C41 C42 109.48(13) . . ?
N10 C41 H41A 109.8 . . ?
C42 C41 H41A 109.8 . . ?
N10 C41 H41B 109.8 . . ?
C42 C41 H41B 109.8 . . ?
H41A C41 H41B 108.2 . . ?
O43 C42 C48 107.00(15) . . ?
O43 C42 C44 107.40(14) . . ?
C48 C42 C44 110.15(14) . . ?
O43 C42 C41 111.00(13) . . ?
C48 C42 C41 110.20(14) . . ?
C44 C42 C41 110.98(14) . . ?
C42 O43 H43 100.0(17) . . ?
F46 C44 F47 106.50(15) . . ?
F46 C44 F45 106.91(15) . . ?
F47 C44 F45 107.03(16) . . ?
F46 C44 C42 113.22(15) . . ?
F47 C44 C42 112.64(15) . . ?
F45 C44 C42 110.17(15) . . ?
F49 C48 F50 108.04(16) . . ?
F49 C48 F51 106.89(16) . . ?
F50 C48 F51 106.53(18) . . ?
F49 C48 C42 112.78(17) . . ?
F50 C48 C42 112.29(16) . . ?
F51 C48 C42 109.99(15) . . ?

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
C21 N1 C2 C3 -145.60(14) . . . . ?
C15 N1 C2 C3 80.70(17) . . . . ?
N1 C2 C3 O4 60.09(18) . . . . ?
C2 C3 O4 C5 -179.80(14) . . . . ?
C3 O4 C5 C6 162.60(14) . . . . ?
O4 C5 C6 O7 -74.1(2) . . . . ?
C5 C6 O7 C8 -77.41(19) . . . . ?
C6 O7 C8 C9 -176.37(14) . . . . ?
O7 C8 C9 N10 -68.6(2) . . . . ?
C8 C9 N10 C41 -134.47(16) . . . . ?
C8 C9 N10 C11 93.12(18) . . . . ?
C41 N10 C11 C12 69.25(18) . . . . ?
C9 N10 C11 C12 -157.91(14) . . . . ?
N10 C11 C12 O13 59.56(17) . . . . ?
C11 C12 O13 C14 -179.14(13) . . . . ?
C12 O13 C14 C15 -170.19(13) . . . . ?
C21 N1 C15 C14 71.57(17) . . . . ?
C2 N1 C15 C14 -154.38(14) . . . . ?
O13 C14 C15 N1 58.32(17) . . . . ?
C15 N1 C21 C22 -121.84(14) . . . . ?
C2 N1 C21 C22 105.73(15) . . . . ?
N1 C21 C22 O23 15.42(17) . . . . ?
N1 C21 C22 C24 -104.81(15) . . . . ?
N1 C21 C22 C28 133.98(13) . . . . ?
O23 C22 C24 F25 53.51(19) . . . . ?
C28 C22 C24 F25 -62.74(19) . . . . ?
C21 C22 C24 F25 175.99(13) . . . . ?
O23 C22 C24 F27 -66.38(18) . . . . ?
C28 C22 C24 F27 177.37(14) . . . . ?
C21 C22 C24 F27 56.10(18) . . . . ?
O23 C22 C24 F26 174.97(14) . . . . ?
C28 C22 C24 F26 58.72(19) . . . . ?
C21 C22 C24 F26 -62.55(18) . . . . ?
O23 C22 C28 F30 -63.13(19) . . . . ?
C24 C22 C28 F30 53.6(2) . . . . ?
C21 C22 C28 F30 175.55(14) . . . . ?
O23 C22 C28 F31 174.47(14) . . . . ?
C24 C22 C28 F31 -68.83(19) . . . . ?
C21 C22 C28 F31 53.15(18) . . . . ?
O23 C22 C28 F29 56.5(2) . . . . ?
C24 C22 C28 F29 173.22(15) . . . . ?
C21 C22 C28 F29 -64.80(19) . . . . ?
C9 N10 C41 C42 107.96(16) . . . . ?
C11 N10 C41 C42 -120.91(15) . . . . ?
N10 C41 C42 O43 21.45(19) . . . . ?
N10 C41 C42 C48 139.80(14) . . . . ?
N10 C41 C42 C44 -97.91(16) . . . . ?
O43 C42 C44 F46 56.0(2) . . . . ?
C48 C42 C44 F46 -60.2(2) . . . . ?
C41 C42 C44 F46 177.48(14) . . . . ?
O43 C42 C44 F47 176.90(15) . . . . ?
C48 C42 C44 F47 60.7(2) . . . . ?
C41 C42 C44 F47 -61.6(2) . . . . ?
O43 C42 C44 F45 -63.67(19) . . . . ?
C48 C42 C44 F45 -179.86(15) . . . . ?
C41 C42 C44 F45 57.82(19) . . . . ?
O43 C42 C48 F49 -58.82(19) . . . . ?
C44 C42 C48 F49 57.6(2) . . . . ?
C41 C42 C48 F49 -179.60(14) . . . . ?
O43 C42 C48 F50 178.83(14) . . . . ?
C44 C42 C48 F50 -64.7(2) . . . . ?
C41 C42 C48 F50 58.06(19) . . . . ?
O43 C42 C48 F51 60.4(2) . . . . ?
C44 C42 C48 F51 176.83(15) . . . . ?
C41 C42 C48 F51 -60.4(2) . . . . ?

#----------------------------------------------------------------------------#
#===END OF CIF FILE FOR COMPOUND 1 (FAK_03)                                    #
#----------------------------------------------------------------------------#


####################################################################### 
# 
# 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_JH014
_database_code_depnum_ccdc_archive 'CCDC 2009437'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2020-06-12 deposited with the CCDC.	2020-09-07 downloaded from the CCDC.
;


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C20 H30 F12 N2 O6'
_chemical_formula_sum            'C20 H30 F12 N2 O6'
_chemical_formula_weight         622.46
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.5168(9)
_cell_length_b                   10.777(2)
_cell_length_c                   12.424(3)
_cell_angle_alpha                114.820(8)
_cell_angle_beta                 95.801(7)
_cell_angle_gamma                99.354(8)
_cell_volume                     649.6(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2810
_cell_measurement_theta_min      3.3346
_cell_measurement_theta_max      27.4666
_cell_measurement_wavelength     0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       stick
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             320
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_T_max  0.997

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.1527
_diffrn_reflns_av_uneti/neti     0.1062
_diffrn_reflns_number            14190
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.335
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.953
_reflns_number_total             2845
_reflns_number_gt                1684
_reflns_threshold_expression     >2sigma(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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017_1 (Sheldrick, 2017)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2018)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0842P)²+0.0783P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2845
_refine_ls_number_parameters     184
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1366
_refine_ls_R_factor_gt           0.0688
_refine_ls_wR_factor_ref         0.1770
_refine_ls_wR_factor_gt          0.1474
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.085

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'

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
C1 C 0.2312(5) 0.7818(3) 0.2249(3) 0.0157(7) Uani 1 1 d . . . . .
O2 O 0.0238(4) 0.6903(2) 0.2263(2) 0.0242(6) Uani 1 1 d . . . . .
H2 H 0.092(7) 0.635(4) 0.244(3) 0.029 Uiso 1 1 d . U . . .
C3 C 0.2262(6) 0.9287(3) 0.3159(3) 0.0255(8) Uani 1 1 d . . . . .
F4 F 0.4170(4) 1.0255(2) 0.3218(2) 0.0414(6) Uani 1 1 d . . . . .
F5 F 0.0154(4) 0.96769(19) 0.29372(18) 0.0351(5) Uani 1 1 d . . . . .
F6 F 0.2405(4) 0.9365(2) 0.42711(16) 0.0379(6) Uani 1 1 d . . . . .
C7 C 0.2080(7) 0.7696(4) 0.0973(3) 0.0336(9) Uani 1 1 d . . . . .
F8 F -0.0015(4) 0.7996(3) 0.06213(18) 0.0553(7) Uani 1 1 d . . . . .
F9 F 0.3983(5) 0.8539(3) 0.0863(2) 0.0588(7) Uani 1 1 d . . . . .
F10 F 0.2061(4) 0.6392(2) 0.01918(16) 0.0487(7) Uani 1 1 d . . . . .
C11 C 0.4790(5) 0.7414(3) 0.2602(3) 0.0182(7) Uani 1 1 d . . . . .
H11A H 0.572971 0.717489 0.193161 0.022 Uiso 1 1 calc R U . . .
H11B H 0.586589 0.821358 0.332660 0.022 Uiso 1 1 calc R U . . .
N12 N 0.4099(4) 0.6216(2) 0.2847(2) 0.0155(6) Uani 1 1 d . . . . .
C13 C 0.4462(6) 0.4887(3) 0.1917(3) 0.0202(7) Uani 1 1 d . . . . .
H13A H 0.627656 0.493987 0.193974 0.024 Uiso 1 1 calc R U . . .
H13B H 0.370402 0.476088 0.111077 0.024 Uiso 1 1 calc R U . . .
C14 C 0.3324(5) 0.3641(3) 0.2092(3) 0.0189(7) Uani 1 1 d . . . . .
H14A H 0.341609 0.276573 0.139628 0.023 Uiso 1 1 calc R U . . .
H14B H 0.425794 0.367583 0.283190 0.023 Uiso 1 1 calc R U . . .
O15 O 0.0780(4) 0.3652(2) 0.21976(17) 0.0184(5) Uani 1 1 d . . . . .
C16 C -0.0465(6) 0.2494(3) 0.2361(3) 0.0206(7) Uani 1 1 d . . . . .
H16A H 0.033098 0.169427 0.198772 0.025 Uiso 1 1 calc R U . . .
H16B H -0.223111 0.220143 0.194184 0.025 Uiso 1 1 calc R U . . .
C17 C 0.4854(5) 0.6484(3) 0.4106(2) 0.0175(7) Uani 1 1 d . . . . .
H17A H 0.394873 0.568334 0.421239 0.021 Uiso 1 1 calc R U . . .
H17B H 0.430372 0.732907 0.463251 0.021 Uiso 1 1 calc R U . . .
C18 C 0.7616(5) 0.6698(3) 0.4539(3) 0.0190(7) Uani 1 1 d . . . . .
H18A H 0.823255 0.586736 0.403506 0.023 Uiso 1 1 calc R U . . .
H18B H 0.857455 0.753266 0.449832 0.023 Uiso 1 1 calc R U . . .
O19 O 0.7882(4) 0.6894(2) 0.57543(17) 0.0210(5) Uani 1 1 d . . . . .
C20 C 1.0386(6) 0.7159(3) 0.6327(3) 0.0192(7) Uani 1 1 d . . . . .
H20A H 1.141595 0.795427 0.625552 0.023 Uiso 1 1 calc R U . . .
H20B H 1.107983 0.632197 0.593057 0.023 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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
C1 O2 1.391(4) . ?
C1 C3 1.518(4) . ?
C1 C7 1.525(4) . ?
C1 C11 1.576(4) . ?
O2 H2 0.84(4) . ?
C3 F4 1.328(4) . ?
C3 F5 1.340(3) . ?
C3 F6 1.341(4) . ?
C7 F10 1.329(4) . ?
C7 F9 1.330(4) . ?
C7 F8 1.330(4) . ?
C11 N12 1.448(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
N12 C17 1.467(3) . ?
N12 C13 1.476(4) . ?
C13 C14 1.498(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 O15 1.424(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
O15 C16 1.426(4) . ?
C16 C20 1.506(4) 2_666 ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.510(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 O19 1.423(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
O19 C20 1.414(3) . ?
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
O2 C1 C3 107.4(2) . . ?
O2 C1 C7 107.4(3) . . ?
C3 C1 C7 111.2(3) . . ?
O2 C1 C11 110.2(2) . . ?
C3 C1 C11 110.2(2) . . ?
C7 C1 C11 110.3(2) . . ?
C1 O2 H2 101(2) . . ?
F4 C3 F5 107.5(3) . . ?
F4 C3 F6 106.6(3) . . ?
F5 C3 F6 106.0(2) . . ?
F4 C3 C1 112.6(3) . . ?
F5 C3 C1 113.2(3) . . ?
F6 C3 C1 110.4(3) . . ?
F10 C7 F9 107.2(3) . . ?
F10 C7 F8 107.2(3) . . ?
F9 C7 F8 107.4(3) . . ?
F10 C7 C1 110.0(3) . . ?
F9 C7 C1 112.2(3) . . ?
F8 C7 C1 112.6(3) . . ?
N12 C11 C1 107.9(2) . . ?
N12 C11 H11A 110.1 . . ?
C1 C11 H11A 110.1 . . ?
N12 C11 H11B 110.1 . . ?
C1 C11 H11B 110.1 . . ?
H11A C11 H11B 108.4 . . ?
C11 N12 C17 115.3(2) . . ?
C11 N12 C13 114.3(2) . . ?
C17 N12 C13 116.1(2) . . ?
N12 C13 C14 112.5(2) . . ?
N12 C13 H13A 109.1 . . ?
C14 C13 H13A 109.1 . . ?
N12 C13 H13B 109.1 . . ?
C14 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
O15 C14 C13 109.2(2) . . ?
O15 C14 H14A 109.8 . . ?
C13 C14 H14A 109.8 . . ?
O15 C14 H14B 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.3 . . ?
C14 O15 C16 113.1(2) . . ?
O15 C16 C20 112.5(2) . 2_666 ?
O15 C16 H16A 109.1 . . ?
C20 C16 H16A 109.1 2_666 . ?
O15 C16 H16B 109.1 . . ?
C20 C16 H16B 109.1 2_666 . ?
H16A C16 H16B 107.8 . . ?
N12 C17 C18 116.1(2) . . ?
N12 C17 H17A 108.3 . . ?
C18 C17 H17A 108.3 . . ?
N12 C17 H17B 108.3 . . ?
C18 C17 H17B 108.3 . . ?
H17A C17 H17B 107.4 . . ?
O19 C18 C17 106.0(2) . . ?
O19 C18 H18A 110.5 . . ?
C17 C18 H18A 110.5 . . ?
O19 C18 H18B 110.5 . . ?
C17 C18 H18B 110.5 . . ?
H18A C18 H18B 108.7 . . ?
C20 O19 C18 114.0(2) . . ?
O19 C20 C16 109.2(2) . 2_666 ?
O19 C20 H20A 109.8 . . ?
C16 C20 H20A 109.8 2_666 . ?
O19 C20 H20B 109.8 . . ?
C16 C20 H20B 109.8 2_666 . ?
H20A C20 H20B 108.3 . . ?

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
O2 C1 C3 F4 -179.8(2) . . . . ?
C7 C1 C3 F4 -62.5(3) . . . . ?
C11 C1 C3 F4 60.2(3) . . . . ?
O2 C1 C3 F5 -57.6(3) . . . . ?
C7 C1 C3 F5 59.8(4) . . . . ?
C11 C1 C3 F5 -177.6(2) . . . . ?
O2 C1 C3 F6 61.1(3) . . . . ?
C7 C1 C3 F6 178.5(3) . . . . ?
C11 C1 C3 F6 -58.9(3) . . . . ?
O2 C1 C7 F10 -61.0(3) . . . . ?
C3 C1 C7 F10 -178.3(3) . . . . ?
C11 C1 C7 F10 59.1(4) . . . . ?
O2 C1 C7 F9 179.8(3) . . . . ?
C3 C1 C7 F9 62.5(3) . . . . ?
C11 C1 C7 F9 -60.1(3) . . . . ?
O2 C1 C7 F8 58.5(4) . . . . ?
C3 C1 C7 F8 -58.9(4) . . . . ?
C11 C1 C7 F8 178.6(3) . . . . ?
O2 C1 C11 N12 -0.8(3) . . . . ?
C3 C1 C11 N12 117.6(3) . . . . ?
C7 C1 C11 N12 -119.2(3) . . . . ?
C1 C11 N12 C17 -113.4(3) . . . . ?
C1 C11 N12 C13 108.3(3) . . . . ?
C11 N12 C13 C14 -170.1(2) . . . . ?
C17 N12 C13 C14 51.9(3) . . . . ?
N12 C13 C14 O15 52.3(3) . . . . ?
C13 C14 O15 C16 179.7(2) . . . . ?
C14 O15 C16 C20 93.8(3) . . . 2_666 ?
C11 N12 C17 C18 -71.7(3) . . . . ?
C13 N12 C17 C18 65.9(3) . . . . ?
N12 C17 C18 O19 -178.3(2) . . . . ?
C17 C18 O19 C20 -178.0(2) . . . . ?
C18 O19 C20 C16 173.8(3) . . . 2_666 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C14 H14B O19 0.99 2.44 3.076(4) 121.7 2_666 yes

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR COMPOUND 1 (JH014)                                     #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################


####################################################################### 
# 
# 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_JH010
_database_code_depnum_ccdc_archive 'CCDC 1995102'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2020-04-06 deposited with the CCDC.	2020-09-07 downloaded from the CCDC.
;


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H32 F12 N2 O6 Sr'
_chemical_formula_sum            'C22 H32 F12 N2 O6 Sr'
_chemical_formula_weight         736.11
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration ad

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
_space_group_IT_number           33
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'
'-x, -y, z+1/2'

_cell_length_a                   18.982(2)
_cell_length_b                   10.4417(12)
_cell_length_c                   14.3738(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2849.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9604
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      27.51
_cell_measurement_wavelength     0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1488
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.427
_exptl_absorpt_correction_T_max  0.593

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.0559
_diffrn_reflns_av_uneti/neti     0.0343
_diffrn_reflns_number            80868
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.226
_diffrn_reflns_theta_max         27.546
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             6382
_reflns_number_gt                5898
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.923
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    1.000

_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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2018)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0220P)²+0.6841P] 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         6382
_refine_ls_number_parameters     389
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0571
_refine_ls_wR_factor_gt          0.0557
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.015(6)

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Sr1 Sr 0.41027(2) 0.59642(2) 0.52077(3) 0.01273(6) Uani 1 1 d . . . . .
N1 N 0.27251(13) 0.4874(2) 0.55569(18) 0.0185(5) Uani 1 1 d . . . . .
C2 C 0.22195(17) 0.5813(3) 0.5942(3) 0.0261(7) Uani 1 1 d . . . . .
H2A H 0.229036 0.588350 0.662266 0.031 Uiso 1 1 calc R U . . .
H2B H 0.173311 0.550679 0.583218 0.031 Uiso 1 1 calc R U . . .
C3 C 0.23096(16) 0.7117(3) 0.5504(3) 0.0273(7) Uani 1 1 d . . . . .
H3A H 0.224323 0.705938 0.482180 0.033 Uiso 1 1 calc R U . . .
H3B H 0.195672 0.772125 0.575715 0.033 Uiso 1 1 calc R U . . .
O4 O 0.30036(11) 0.7553(2) 0.57117(16) 0.0220(5) Uani 1 1 d . . . . .
C5 C 0.30813(17) 0.8907(3) 0.5583(3) 0.0244(7) Uani 1 1 d . . . . .
H5A H 0.269057 0.936927 0.589148 0.029 Uiso 1 1 calc R U . . .
H5B H 0.307418 0.911971 0.491150 0.029 Uiso 1 1 calc R U . . .
C6 C 0.37803(19) 0.9292(3) 0.6008(2) 0.0246(7) Uani 1 1 d . . . . .
H6A H 0.383908 1.023191 0.595690 0.030 Uiso 1 1 calc R U . . .
H6B H 0.378241 0.906542 0.667679 0.030 Uiso 1 1 calc R U . . .
N7 N 0.43723(14) 0.8650(3) 0.55401(19) 0.0194(5) Uani 1 1 d . . . . .
C8 C 0.49998(19) 0.8649(3) 0.6141(3) 0.0271(7) Uani 1 1 d . . . . .
H8A H 0.507736 0.953006 0.637427 0.033 Uiso 1 1 calc R U . . .
H8B H 0.541411 0.841173 0.576032 0.033 Uiso 1 1 calc R U . . .
C9 C 0.4960(2) 0.7752(3) 0.6966(2) 0.0280(7) Uani 1 1 d . . . . .
H9A H 0.536806 0.789039 0.738262 0.034 Uiso 1 1 calc R U . . .
H9B H 0.452298 0.791125 0.732344 0.034 Uiso 1 1 calc R U . . .
O10 O 0.49644(12) 0.6477(2) 0.66187(16) 0.0231(5) Uani 1 1 d . . . . .
C11 C 0.5010(2) 0.5502(3) 0.7327(3) 0.0303(8) Uani 1 1 d . . . . .
H11A H 0.528240 0.583483 0.786211 0.036 Uiso 1 1 calc R U . . .
H11B H 0.526335 0.474895 0.707529 0.036 Uiso 1 1 calc R U . . .
C12 C 0.4302(2) 0.5104(3) 0.7647(2) 0.0293(8) Uani 1 1 d . . . . .
H12A H 0.434113 0.438165 0.808957 0.035 Uiso 1 1 calc R U . . .
H12B H 0.406354 0.582497 0.796463 0.035 Uiso 1 1 calc R U . . .
O13 O 0.39046(13) 0.4719(2) 0.68406(16) 0.0262(5) Uani 1 1 d . . . . .
C14 C 0.3240(2) 0.4213(3) 0.7092(2) 0.0297(8) Uani 1 1 d . . . . .
H14A H 0.296379 0.486674 0.743139 0.036 Uiso 1 1 calc R U . . .
H14B H 0.330366 0.346273 0.750461 0.036 Uiso 1 1 calc R U . . .
C15 C 0.28550(19) 0.3818(3) 0.6219(3) 0.0245(8) Uani 1 1 d . . . . .
H15A H 0.313242 0.314580 0.590055 0.029 Uiso 1 1 calc R U . . .
H15B H 0.239682 0.343762 0.639755 0.029 Uiso 1 1 calc R U . . .
O21 O 0.36995(11) 0.4256(2) 0.42201(16) 0.0247(5) Uani 1 1 d . . . . .
C22 C 0.30452(18) 0.3978(3) 0.3961(2) 0.0192(7) Uani 1 1 d . . . . .
C23 C 0.24492(16) 0.4351(3) 0.4678(2) 0.0209(6) Uani 1 1 d . . . . .
H23A H 0.213529 0.499434 0.438759 0.025 Uiso 1 1 calc R U . . .
H23B H 0.216293 0.358161 0.481558 0.025 Uiso 1 1 calc R U . . .
C24 C 0.2988(2) 0.2522(4) 0.3772(3) 0.0443(11) Uani 1 1 d . . . . .
F25 F 0.31207(18) 0.1842(2) 0.4538(3) 0.0700(9) Uani 1 1 d . . . . .
F26 F 0.23495(14) 0.2147(3) 0.3470(2) 0.0695(10) Uani 1 1 d . . . . .
F27 F 0.34460(15) 0.2128(3) 0.3122(3) 0.0764(11) Uani 1 1 d . . . . .
C28 C 0.2861(2) 0.4677(5) 0.3061(3) 0.0442(10) Uani 1 1 d . . . . .
F29 F 0.21993(14) 0.4498(4) 0.27595(19) 0.0756(10) Uani 1 1 d . . . . .
F30 F 0.32880(16) 0.4379(4) 0.23480(18) 0.0779(11) Uani 1 1 d . . . . .
F31 F 0.2914(2) 0.5934(3) 0.3189(3) 0.0861(12) Uani 1 1 d . . . . .
O41 O 0.48373(16) 0.7114(2) 0.41432(18) 0.0371(7) Uani 1 1 d . . . . .
C42 C 0.47777(19) 0.8339(3) 0.3877(2) 0.0227(7) Uani 1 1 d . . . . .
C43 C 0.45377(19) 0.9309(3) 0.4662(2) 0.0230(7) Uani 1 1 d . . . . .
H43A H 0.491843 0.993900 0.477271 0.028 Uiso 1 1 calc R U . . .
H43B H 0.411640 0.978296 0.444729 0.028 Uiso 1 1 calc R U . . .
C44 C 0.4223(2) 0.8450(5) 0.3100(3) 0.0403(10) Uani 1 1 d . . . . .
F45 F 0.35887(14) 0.8127(3) 0.3438(2) 0.0737(10) Uani 1 1 d . . . . .
F46 F 0.43475(17) 0.7681(3) 0.23816(19) 0.0686(9) Uani 1 1 d . . . . .
F47 F 0.41428(13) 0.9643(3) 0.27516(19) 0.0542(7) Uani 1 1 d . . . . .
C48 C 0.54893(19) 0.8812(3) 0.3491(3) 0.0294(8) Uani 1 1 d . . . . .
F49 F 0.56926(13) 0.8187(2) 0.27206(19) 0.0476(6) Uani 1 1 d . . . . .
F50 F 0.55050(12) 1.00633(19) 0.32784(18) 0.0404(6) Uani 1 1 d . . . . .
F51 F 0.59979(13) 0.8641(3) 0.4119(2) 0.0572(8) Uani 1 1 d . . . . .
O61 O 0.51648(10) 0.44458(18) 0.5139(2) 0.0280(5) Uani 1 1 d . . . . .
C62 C 0.50965(14) 0.3070(2) 0.5148(4) 0.0265(6) Uani 1 1 d . . . . .
H62A H 0.478101 0.278188 0.464089 0.032 Uiso 1 1 calc R U . . .
H62B H 0.490045 0.277534 0.574907 0.032 Uiso 1 1 calc R U . . .
C63 C 0.58288(17) 0.2550(3) 0.5009(3) 0.0307(10) Uani 1 1 d . . . . .
H63A H 0.593556 0.243290 0.433980 0.037 Uiso 1 1 calc R U . . .
H63B H 0.589172 0.172354 0.533550 0.037 Uiso 1 1 calc R U . . .
C64 C 0.62913(16) 0.3601(3) 0.5439(3) 0.0278(8) Uani 1 1 d . . . . .
H64A H 0.633020 0.349536 0.612177 0.033 Uiso 1 1 calc R U . . .
H64B H 0.676926 0.360084 0.516368 0.033 Uiso 1 1 calc R U . . .
C65 C 0.58968(14) 0.4807(2) 0.5194(4) 0.0236(5) Uani 1 1 d . . . . .
H65A H 0.596732 0.546884 0.567857 0.028 Uiso 1 1 calc R U . . .
H65B H 0.606148 0.515128 0.459020 0.028 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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
Sr1 O41 2.393(2) . ?
Sr1 O21 2.404(2) . ?
Sr1 O61 2.5666(19) . ?
Sr1 O10 2.660(2) . ?
Sr1 O13 2.709(2) . ?
Sr1 O4 2.762(2) . ?
Sr1 N7 2.891(3) . ?
Sr1 N1 2.896(3) . ?
Sr1 C42 3.384(3) . ?
Sr1 C22 3.397(3) . ?
N1 C23 1.473(4) . ?
N1 C15 1.477(4) . ?
N1 C2 1.480(4) . ?
C2 C3 1.509(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 O4 1.425(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
O4 C5 1.434(4) . ?
C5 C6 1.515(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N7 1.471(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
N7 C43 1.471(4) . ?
N7 C8 1.472(4) . ?
C8 C9 1.512(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 O10 1.422(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
O10 C11 1.442(4) . ?
C11 C12 1.480(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O13 1.439(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
O13 C14 1.414(4) . ?
C14 C15 1.510(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
O21 C22 1.328(4) . ?
C22 C28 1.526(5) . ?
C22 C24 1.548(5) . ?
C22 C23 1.578(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 F25 1.334(6) . ?
C24 F27 1.341(4) . ?
C24 F26 1.346(5) . ?
C28 F31 1.329(6) . ?
C28 F29 1.342(5) . ?
C28 F30 1.343(5) . ?
O41 C42 1.340(4) . ?
C42 C48 1.542(5) . ?
C42 C44 1.539(6) . ?
C42 C43 1.584(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 F46 1.330(5) . ?
C44 F45 1.341(5) . ?
C44 F47 1.351(6) . ?
C48 F51 1.333(5) . ?
C48 F50 1.342(4) . ?
C48 F49 1.342(5) . ?
O61 C62 1.442(3) . ?
O61 C65 1.442(3) . ?
C62 C63 1.506(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.536(5) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.507(4) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 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
O41 Sr1 O21 100.37(9) . . ?
O41 Sr1 O61 80.08(9) . . ?
O21 Sr1 O61 76.66(8) . . ?
O41 Sr1 O10 91.62(9) . . ?
O21 Sr1 O10 142.68(8) . . ?
O61 Sr1 O10 70.77(8) . . ?
O41 Sr1 O13 151.10(9) . . ?
O21 Sr1 O13 96.40(8) . . ?
O61 Sr1 O13 81.13(9) . . ?
O10 Sr1 O13 61.40(7) . . ?
O41 Sr1 O4 107.85(8) . . ?
O21 Sr1 O4 111.08(7) . . ?
O61 Sr1 O4 166.99(9) . . ?
O10 Sr1 O4 98.26(7) . . ?
O13 Sr1 O4 87.48(7) . . ?
O41 Sr1 N7 61.04(8) . . ?
O21 Sr1 N7 150.87(8) . . ?
O61 Sr1 N7 117.82(7) . . ?
O10 Sr1 N7 64.52(7) . . ?
O13 Sr1 N7 110.29(8) . . ?
O4 Sr1 N7 60.51(7) . . ?
O41 Sr1 N1 146.53(10) . . ?
O21 Sr1 N1 61.53(7) . . ?
O61 Sr1 N1 118.23(7) . . ?
O10 Sr1 N1 120.14(8) . . ?
O13 Sr1 N1 62.34(7) . . ?
O4 Sr1 N1 60.56(7) . . ?
N7 Sr1 N1 120.84(7) . . ?
O41 Sr1 C42 18.24(8) . . ?
O21 Sr1 C42 109.28(8) . . ?
O61 Sr1 C42 97.68(8) . . ?
O10 Sr1 C42 92.92(8) . . ?
O13 Sr1 C42 153.38(8) . . ?
O4 Sr1 C42 89.68(7) . . ?
N7 Sr1 C42 46.81(8) . . ?
N1 Sr1 C42 136.72(8) . . ?
O41 Sr1 C22 108.26(9) . . ?
O21 Sr1 C22 17.77(8) . . ?
O61 Sr1 C22 93.83(8) . . ?
O10 Sr1 C22 152.67(8) . . ?
O13 Sr1 C22 94.70(8) . . ?
O4 Sr1 C22 93.35(7) . . ?
N7 Sr1 C22 141.63(8) . . ?
N1 Sr1 C22 46.98(8) . . ?
C42 Sr1 C22 111.89(9) . . ?
C23 N1 C15 109.6(3) . . ?
C23 N1 C2 109.6(3) . . ?
C15 N1 C2 111.2(3) . . ?
C23 N1 Sr1 108.54(17) . . ?
C15 N1 Sr1 104.74(19) . . ?
C2 N1 Sr1 112.93(19) . . ?
N1 C2 C3 111.6(3) . . ?
N1 C2 H2A 109.3 . . ?
C3 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 . . ?
C3 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
O4 C3 C2 107.8(3) . . ?
O4 C3 H3A 110.2 . . ?
C2 C3 H3A 110.2 . . ?
O4 C3 H3B 110.2 . . ?
C2 C3 H3B 110.2 . . ?
H3A C3 H3B 108.5 . . ?
C3 O4 C5 112.5(2) . . ?
C3 O4 Sr1 116.83(17) . . ?
C5 O4 Sr1 118.73(18) . . ?
O4 C5 C6 107.4(3) . . ?
O4 C5 H5A 110.2 . . ?
C6 C5 H5A 110.2 . . ?
O4 C5 H5B 110.2 . . ?
C6 C5 H5B 110.2 . . ?
H5A C5 H5B 108.5 . . ?
N7 C6 C5 111.3(3) . . ?
N7 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
N7 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C6 N7 C43 110.0(3) . . ?
C6 N7 C8 110.5(3) . . ?
C43 N7 C8 109.4(3) . . ?
C6 N7 Sr1 112.50(19) . . ?
C43 N7 Sr1 110.48(17) . . ?
C8 N7 Sr1 103.86(18) . . ?
N7 C8 C9 114.9(3) . . ?
N7 C8 H8A 108.6 . . ?
C9 C8 H8A 108.6 . . ?
N7 C8 H8B 108.6 . . ?
C9 C8 H8B 108.6 . . ?
H8A C8 H8B 107.5 . . ?
O10 C9 C8 107.7(3) . . ?
O10 C9 H9A 110.2 . . ?
C8 C9 H9A 110.2 . . ?
O10 C9 H9B 110.2 . . ?
C8 C9 H9B 110.2 . . ?
H9A C9 H9B 108.5 . . ?
C9 O10 C11 114.4(3) . . ?
C9 O10 Sr1 116.90(18) . . ?
C11 O10 Sr1 115.66(19) . . ?
O10 C11 C12 111.3(3) . . ?
O10 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
O10 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
O13 C12 C11 107.7(3) . . ?
O13 C12 H12A 110.2 . . ?
C11 C12 H12A 110.2 . . ?
O13 C12 H12B 110.2 . . ?
C11 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
C14 O13 C12 111.5(3) . . ?
C14 O13 Sr1 121.63(19) . . ?
C12 O13 Sr1 119.39(19) . . ?
O13 C14 C15 108.8(3) . . ?
O13 C14 H14A 109.9 . . ?
C15 C14 H14A 109.9 . . ?
O13 C14 H14B 109.9 . . ?
C15 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
N1 C15 C14 114.4(3) . . ?
N1 C15 H15A 108.7 . . ?
C14 C15 H15A 108.7 . . ?
N1 C15 H15B 108.7 . . ?
C14 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C22 O21 Sr1 128.68(19) . . ?
O21 C22 C28 110.3(3) . . ?
O21 C22 C24 109.2(3) . . ?
C28 C22 C24 107.7(3) . . ?
O21 C22 C23 115.7(3) . . ?
C28 C22 C23 105.7(3) . . ?
C24 C22 C23 107.9(3) . . ?
C28 C22 Sr1 106.9(2) . . ?
C24 C22 Sr1 137.2(3) . . ?
C23 C22 Sr1 85.93(17) . . ?
N1 C23 C22 113.3(2) . . ?
N1 C23 H23A 108.9 . . ?
C22 C23 H23A 108.9 . . ?
N1 C23 H23B 108.9 . . ?
C22 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
F25 C24 F27 106.8(4) . . ?
F25 C24 F26 106.3(4) . . ?
F27 C24 F26 105.6(3) . . ?
F25 C24 C22 111.4(3) . . ?
F27 C24 C22 112.2(3) . . ?
F26 C24 C22 114.0(4) . . ?
F31 C28 F29 104.7(4) . . ?
F31 C28 F30 106.8(4) . . ?
F29 C28 F30 106.6(4) . . ?
F31 C28 C22 109.7(4) . . ?
F29 C28 C22 114.9(3) . . ?
F30 C28 C22 113.4(4) . . ?
C42 O41 Sr1 127.8(2) . . ?
O41 C42 C48 109.6(3) . . ?
O41 C42 C44 109.7(3) . . ?
C48 C42 C44 108.3(3) . . ?
O41 C42 C43 115.5(3) . . ?
C48 C42 C43 107.7(3) . . ?
C44 C42 C43 105.8(3) . . ?
C48 C42 Sr1 140.4(2) . . ?
C44 C42 Sr1 101.9(2) . . ?
C43 C42 Sr1 87.52(17) . . ?
N7 C43 C42 111.9(2) . . ?
N7 C43 H43A 109.2 . . ?
C42 C43 H43A 109.2 . . ?
N7 C43 H43B 109.2 . . ?
C42 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
F46 C44 F45 106.8(3) . . ?
F46 C44 F47 106.8(4) . . ?
F45 C44 F47 105.4(4) . . ?
F46 C44 C42 113.3(4) . . ?
F45 C44 C42 109.5(4) . . ?
F47 C44 C42 114.6(3) . . ?
F51 C48 F50 105.5(3) . . ?
F51 C48 F49 106.6(3) . . ?
F50 C48 F49 106.2(3) . . ?
F51 C48 C42 110.4(3) . . ?
F50 C48 C42 114.4(3) . . ?
F49 C48 C42 113.2(3) . . ?
C62 O61 C65 110.29(19) . . ?
C62 O61 Sr1 122.98(15) . . ?
C65 O61 Sr1 126.37(15) . . ?
O61 C62 C63 106.0(2) . . ?
O61 C62 H62A 110.5 . . ?
C63 C62 H62A 110.5 . . ?
O61 C62 H62B 110.5 . . ?
C63 C62 H62B 110.5 . . ?
H62A C62 H62B 108.7 . . ?
C62 C63 C64 102.5(3) . . ?
C62 C63 H63A 111.3 . . ?
C64 C63 H63A 111.3 . . ?
C62 C63 H63B 111.3 . . ?
C64 C63 H63B 111.3 . . ?
H63A C63 H63B 109.2 . . ?
C65 C64 C63 102.6(3) . . ?
C65 C64 H64A 111.2 . . ?
C63 C64 H64A 111.2 . . ?
C65 C64 H64B 111.2 . . ?
C63 C64 H64B 111.2 . . ?
H64A C64 H64B 109.2 . . ?
O61 C65 C64 105.8(2) . . ?
O61 C65 H65A 110.6 . . ?
C64 C65 H65A 110.6 . . ?
O61 C65 H65B 110.6 . . ?
C64 C65 H65B 110.6 . . ?
H65A C65 H65B 108.7 . . ?

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR JH010                                                  #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
####################################################################### 
# 
# 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_FAK03_2
_database_code_depnum_ccdc_archive 'CCDC 2009385'
loop_
_audit_author_name
_audit_author_address
'Vincent DORCET'
;ISCR
France
;
_audit_update_record             
;
2020-06-12 deposited with the CCDC.	2020-09-07 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 25 novembre 2016                                         #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C40 H66 N2 O5'
_chemical_formula_sum            'C40 H66 N2 O5'
_chemical_formula_weight         654.94
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8782(13)
_cell_length_b                   17.303(2)
_cell_length_c                   22.116(3)
_cell_angle_alpha                74.944(4)
_cell_angle_beta                 84.341(4)
_cell_angle_gamma                81.408(4)
_cell_volume                     3966.9(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9018
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      24.01
_cell_measurement_wavelength     0.71073


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      -0.0217794
_diffrn_orient_matrix_UB_21      -0.0365712
_diffrn_orient_matrix_UB_31      0.0828594
_diffrn_orient_matrix_UB_12      0.0142276
_diffrn_orient_matrix_UB_22      -0.0516462
_diffrn_orient_matrix_UB_32      -0.0277946
_diffrn_orient_matrix_UB_13      0.0411167
_diffrn_orient_matrix_UB_23      0.0169217
_diffrn_orient_matrix_UB_33      0.0149724


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       stick
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1440
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_T_max  0.994

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_reflns_av_r_equivalents  0.1509
_diffrn_reflns_av_uneti/neti     0.1097
_diffrn_reflns_number            85122
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.941
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_reflns_number_total             18116
_reflns_number_gt                9692
_reflns_threshold_expression     >2sigma(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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016_6 (Sheldrick, 2016)'
_computing_molecular_graphics    
'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0659P)²+1.1796P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18116
_refine_ls_number_parameters     889
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1498
_refine_ls_R_factor_gt           0.0650
_refine_ls_wR_factor_ref         0.1648
_refine_ls_wR_factor_gt          0.1337
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.058

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'

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
C1 C 0.2736(2) -0.00522(16) 0.08629(11) 0.0291(6) Uani 1 1 d . . . . .
H1A H 0.205999 0.010832 0.056898 0.035 Uiso 1 1 calc R U . . .
H1B H 0.312207 -0.060454 0.085228 0.035 Uiso 1 1 calc R U . . .
C2 C 0.3700(2) 0.05187(15) 0.06517(11) 0.0282(6) Uani 1 1 d . . . . .
H2A H 0.403340 0.051743 0.021884 0.034 Uiso 1 1 calc R U . . .
H2B H 0.332813 0.107484 0.065860 0.034 Uiso 1 1 calc R U . . .
O3 O 0.46646(14) 0.02479(9) 0.10732(7) 0.0258(4) Uani 1 1 d . . . . .
C4 C 0.5523(2) 0.08008(14) 0.10092(12) 0.0277(6) Uani 1 1 d . . . . .
H4A H 0.508434 0.132394 0.106573 0.033 Uiso 1 1 calc R U . . .
H4B H 0.595160 0.089265 0.058544 0.033 Uiso 1 1 calc R U . . .
C5 C 0.6456(2) 0.04551(13) 0.15014(11) 0.0255(5) Uani 1 1 d . . . . .
H5A H 0.709162 0.082619 0.144663 0.031 Uiso 1 1 calc R U . . .
H5B H 0.602530 0.042196 0.192131 0.031 Uiso 1 1 calc R U . . .
N6 N 0.70830(16) -0.03488(11) 0.14754(8) 0.0217(4) Uani 1 1 d . . . . .
C7 C 0.7760(2) -0.07523(15) 0.20411(11) 0.0263(5) Uani 1 1 d . . . . .
H7A H 0.830834 -0.038330 0.211646 0.032 Uiso 1 1 calc R U . . .
H7B H 0.829654 -0.123767 0.196624 0.032 Uiso 1 1 calc R U . . .
C8 C 0.6911(2) -0.10003(15) 0.26198(11) 0.0308(6) Uani 1 1 d . . . . .
H8A H 0.740671 -0.131692 0.297512 0.037 Uiso 1 1 calc R U . . .
H8B H 0.645163 -0.051578 0.273598 0.037 Uiso 1 1 calc R U . . .
O9 O 0.60637(14) -0.14721(10) 0.24898(7) 0.0275(4) Uani 1 1 d . . . . .
C10 C 0.5193(2) -0.17202(15) 0.30038(11) 0.0295(6) Uani 1 1 d . . . . .
H10A H 0.487404 -0.126228 0.319130 0.035 Uiso 1 1 calc R U . . .
H10B H 0.560489 -0.216118 0.333038 0.035 Uiso 1 1 calc R U . . .
C11 C 0.4145(2) -0.20043(14) 0.27738(11) 0.0284(6) Uani 1 1 d . . . . .
H11A H 0.447137 -0.235312 0.248796 0.034 Uiso 1 1 calc R U . . .
H11B H 0.366567 -0.232298 0.313189 0.034 Uiso 1 1 calc R U . . .
O12 O 0.33643(15) -0.13222(9) 0.24520(7) 0.0276(4) Uani 1 1 d . . . . .
C13 C 0.2618(2) -0.15137(15) 0.20322(12) 0.0305(6) Uani 1 1 d . . . . .
H13A H 0.219693 -0.198910 0.224835 0.037 Uiso 1 1 calc R U . . .
H13B H 0.314421 -0.164238 0.167079 0.037 Uiso 1 1 calc R U . . .
C14 C 0.1667(2) -0.07922(14) 0.18099(11) 0.0276(6) Uani 1 1 d . . . . .
H14A H 0.114408 -0.091595 0.151411 0.033 Uiso 1 1 calc R U . . .
H14B H 0.111733 -0.069622 0.217442 0.033 Uiso 1 1 calc R U . . .
N15 N 0.22066(17) -0.00540(11) 0.15003(8) 0.0232(4) Uani 1 1 d . . . . .
C16 C 0.1293(2) 0.06589(15) 0.15078(11) 0.0286(6) Uani 1 1 d . . . . .
H16A H 0.050030 0.058477 0.135809 0.034 Uiso 1 1 calc R U . . .
H16B H 0.160132 0.113839 0.121589 0.034 Uiso 1 1 calc R U . . .
C17 C 0.1053(2) 0.08049(14) 0.21556(11) 0.0256(5) Uani 1 1 d . . . . .
C18 C 0.2051(2) 0.08102(14) 0.25049(11) 0.0239(5) Uani 1 1 d . . . . .
C19 C 0.1849(2) 0.09859(14) 0.30939(12) 0.0278(6) Uani 1 1 d . . . . .
C20 C 0.0610(2) 0.11519(15) 0.33087(12) 0.0310(6) Uani 1 1 d . . . . .
H20 H 0.045298 0.127053 0.370739 0.037 Uiso 1 1 calc R U . . .
C21 C -0.0406(2) 0.11535(15) 0.29728(12) 0.0298(6) Uani 1 1 d . . . . .
C22 C -0.0162(2) 0.09743(14) 0.23950(12) 0.0290(6) Uani 1 1 d . . . . .
H22 H -0.083722 0.096666 0.215613 0.035 Uiso 1 1 calc R U . . .
O23 O 0.32476(14) 0.06619(10) 0.22613(8) 0.0304(4) Uani 1 1 d . . . . .
H23 H 0.326115 0.036851 0.201121 0.046 Uiso 1 1 calc R U . . .
C24 C 0.2929(2) 0.10325(18) 0.34720(13) 0.0383(7) Uani 1 1 d . . . . .
C25 C 0.3814(3) 0.02418(18) 0.35972(14) 0.0460(7) Uani 1 1 d . . . . .
H25A H 0.335006 -0.020360 0.381898 0.069 Uiso 1 1 calc R U . . .
H25B H 0.447484 0.027926 0.385519 0.069 Uiso 1 1 calc R U . . .
H25C H 0.418480 0.014296 0.319761 0.069 Uiso 1 1 calc R U . . .
C26 C 0.3635(3) 0.1728(2) 0.31077(17) 0.0584(9) Uani 1 1 d . . . . .
H26A H 0.396911 0.162834 0.270285 0.088 Uiso 1 1 calc R U . . .
H26B H 0.432126 0.176638 0.334937 0.088 Uiso 1 1 calc R U . . .
H26C H 0.306621 0.223397 0.303712 0.088 Uiso 1 1 calc R U . . .
C27 C 0.2464(3) 0.1186(3) 0.41158(16) 0.0751(12) Uani 1 1 d . . . . .
H27A H 0.195538 0.171463 0.405639 0.113 Uiso 1 1 calc R U . . .
H27B H 0.317993 0.117705 0.435546 0.113 Uiso 1 1 calc R U . . .
H27C H 0.196181 0.076489 0.434561 0.113 Uiso 1 1 calc R U . . .
C28 C -0.1733(2) 0.13580(18) 0.32381(14) 0.0421(7) Uani 1 1 d . . . . .
C29 C -0.2033(4) 0.0752(4) 0.3831(3) 0.0720(9) Uani 0.683(3) 1 d . . P A 1
H29A H -0.198457 0.022022 0.374558 0.108 Uiso 0.683(3) 1 calc R U P A 1
H29B H -0.287603 0.090900 0.399657 0.108 Uiso 0.683(3) 1 calc R U P A 1
H29C H -0.143350 0.073033 0.414011 0.108 Uiso 0.683(3) 1 calc R U P A 1
C30 C -0.1799(4) 0.2196(3) 0.3390(3) 0.0720(9) Uani 0.683(3) 1 d . . P A 1
H30A H -0.264832 0.235989 0.354383 0.108 Uiso 0.683(3) 1 calc R U P A 1
H30B H -0.157116 0.259684 0.300838 0.108 Uiso 0.683(3) 1 calc R U P A 1
H30C H -0.121914 0.215598 0.371159 0.108 Uiso 0.683(3) 1 calc R U P A 1
C31 C -0.2703(4) 0.1398(4) 0.2771(3) 0.0720(9) Uani 0.683(3) 1 d . . P A 1
H31A H -0.257668 0.089776 0.263049 0.108 Uiso 0.683(3) 1 calc R U P A 1
H31B H -0.261285 0.185755 0.240913 0.108 Uiso 0.683(3) 1 calc R U P A 1
H31C H -0.354032 0.146372 0.297483 0.108 Uiso 0.683(3) 1 calc R U P A 1
C29B C -0.2453(10) 0.2015(8) 0.2799(6) 0.0720(9) Uani 0.317(3) 1 d . . P A 2
H29D H -0.220418 0.253262 0.280846 0.108 Uiso 0.317(3) 1 calc R U P A 2
H29E H -0.334346 0.201315 0.292212 0.108 Uiso 0.317(3) 1 calc R U P A 2
H29F H -0.229204 0.193616 0.237385 0.108 Uiso 0.317(3) 1 calc R U P A 2
C30B C -0.2478(9) 0.0566(7) 0.3261(6) 0.0720(9) Uani 0.317(3) 1 d . . P A 2
H30D H -0.331527 0.064376 0.346271 0.108 Uiso 0.317(3) 1 calc R U P A 2
H30E H -0.201149 0.007096 0.350097 0.108 Uiso 0.317(3) 1 calc R U P A 2
H30F H -0.254263 0.052167 0.283274 0.108 Uiso 0.317(3) 1 calc R U P A 2
C31B C -0.1868(10) 0.1320(8) 0.3945(6) 0.0720(9) Uani 0.317(3) 1 d . . P A 2
H31D H -0.164351 0.181707 0.401254 0.108 Uiso 0.317(3) 1 calc R U P A 2
H31E H -0.131333 0.085604 0.416865 0.108 Uiso 0.317(3) 1 calc R U P A 2
H31F H -0.273158 0.126098 0.410209 0.108 Uiso 0.317(3) 1 calc R U P A 2
C32 C 0.7910(2) -0.03319(13) 0.09088(11) 0.0224(5) Uani 1 1 d . . . . .
H32A H 0.866969 -0.010502 0.095268 0.027 Uiso 1 1 calc R U . . .
H32B H 0.748521 0.003190 0.054493 0.027 Uiso 1 1 calc R U . . .
C33 C 0.8286(2) -0.11529(13) 0.07781(10) 0.0194(5) Uani 1 1 d . . . . .
C34 C 0.9505(2) -0.13693(13) 0.05690(10) 0.0199(5) Uani 1 1 d . . . . .
H34 H 1.010153 -0.100952 0.053782 0.024 Uiso 1 1 calc R U . . .
C35 C 0.9880(2) -0.20981(13) 0.04036(10) 0.0194(5) Uani 1 1 d . . . . .
C36 C 0.8966(2) -0.26049(14) 0.04630(10) 0.0221(5) Uani 1 1 d . . . . .
H36 H 0.919762 -0.310102 0.034736 0.026 Uiso 1 1 calc R U . . .
C37 C 0.7732(2) -0.24299(13) 0.06813(10) 0.0201(5) Uani 1 1 d . . . . .
C38 C 0.73972(19) -0.16809(13) 0.08369(10) 0.0191(5) Uani 1 1 d . . . . .
O39 O 0.61970(13) -0.14769(10) 0.10377(8) 0.0261(4) Uani 1 1 d . . . . .
H39 H 0.616559 -0.110344 0.121930 0.039 Uiso 1 1 calc R U . . .
C40 C 1.1201(2) -0.23147(13) 0.01341(10) 0.0221(5) Uani 1 1 d . . . . .
C41 C 1.1631(2) -0.32245(13) 0.03160(11) 0.0266(5) Uani 1 1 d . . . . .
H41A H 1.161261 -0.341691 0.077411 0.040 Uiso 1 1 calc R U . . .
H41B H 1.248274 -0.333310 0.013932 0.040 Uiso 1 1 calc R U . . .
H41C H 1.107450 -0.350543 0.015094 0.040 Uiso 1 1 calc R U . . .
C42 C 1.1208(2) -0.20231(15) -0.05861(11) 0.0333(6) Uani 1 1 d . . . . .
H42A H 1.057749 -0.226415 -0.073799 0.050 Uiso 1 1 calc R U . . .
H42B H 1.203133 -0.218608 -0.077036 0.050 Uiso 1 1 calc R U . . .
H42C H 1.101895 -0.143375 -0.070817 0.050 Uiso 1 1 calc R U . . .
C43 C 1.2157(2) -0.18978(15) 0.03534(12) 0.0318(6) Uani 1 1 d . . . . .
H43A H 1.194825 -0.131126 0.021000 0.048 Uiso 1 1 calc R U . . .
H43B H 1.298931 -0.206039 0.017791 0.048 Uiso 1 1 calc R U . . .
H43C H 1.214640 -0.205502 0.081252 0.048 Uiso 1 1 calc R U . . .
C44 C 0.6795(2) -0.30370(14) 0.07648(11) 0.0236(5) Uani 1 1 d . . . . .
C45 C 0.5652(2) -0.26637(16) 0.03894(14) 0.0397(7) Uani 1 1 d . . . . .
H45A H 0.524926 -0.218762 0.052757 0.060 Uiso 1 1 calc R U . . .
H45B H 0.506379 -0.306009 0.045802 0.060 Uiso 1 1 calc R U . . .
H45C H 0.590950 -0.250424 -0.005806 0.060 Uiso 1 1 calc R U . . .
C46 C 0.7356(2) -0.37875(16) 0.05439(14) 0.0408(7) Uani 1 1 d . . . . .
H46A H 0.763692 -0.362889 0.009956 0.061 Uiso 1 1 calc R U . . .
H46B H 0.672403 -0.415307 0.059898 0.061 Uiso 1 1 calc R U . . .
H46C H 0.806544 -0.406219 0.079145 0.061 Uiso 1 1 calc R U . . .
C47 C 0.6400(3) -0.33108(17) 0.14670(12) 0.0399(7) Uani 1 1 d . . . . .
H47A H 0.713485 -0.356493 0.170207 0.060 Uiso 1 1 calc R U . . .
H47B H 0.580280 -0.369993 0.152771 0.060 Uiso 1 1 calc R U . . .
H47C H 0.601132 -0.284176 0.161849 0.060 Uiso 1 1 calc R U . . .
C51 C 0.2274(2) 0.46235(14) 0.35091(12) 0.0270(5) Uani 1 1 d . . . . .
H51A H 0.306428 0.425236 0.355864 0.032 Uiso 1 1 calc R U . . .
H51B H 0.200177 0.467257 0.308516 0.032 Uiso 1 1 calc R U . . .
C52 C 0.1306(2) 0.42561(14) 0.39890(12) 0.0288(6) Uani 1 1 d . . . . .
H52A H 0.114990 0.374008 0.391478 0.035 Uiso 1 1 calc R U . . .
H52B H 0.160381 0.414521 0.441577 0.035 Uiso 1 1 calc R U . . .
O53 O 0.02023(14) 0.48018(9) 0.39372(7) 0.0277(4) Uani 1 1 d . . . . .
C54 C -0.0802(2) 0.44891(16) 0.43403(11) 0.0316(6) Uani 1 1 d . . . . .
H54A H -0.065482 0.444848 0.478275 0.038 Uiso 1 1 calc R U . . .
H54B H -0.089072 0.394496 0.429728 0.038 Uiso 1 1 calc R U . . .
C55 C -0.1964(2) 0.50676(16) 0.41469(11) 0.0317(6) Uani 1 1 d . . . . .
H55A H -0.268076 0.488412 0.443255 0.038 Uiso 1 1 calc R U . . .
H55B H -0.185520 0.560966 0.418691 0.038 Uiso 1 1 calc R U . . .
N56 N -0.22317(17) 0.51215(11) 0.35007(9) 0.0241(4) Uani 1 1 d . . . . .
C57 C -0.2951(2) 0.58869(14) 0.32060(11) 0.0276(6) Uani 1 1 d . . . . .
H57A H -0.365096 0.601142 0.350156 0.033 Uiso 1 1 calc R U . . .
H57B H -0.330928 0.582695 0.282885 0.033 Uiso 1 1 calc R U . . .
C58 C -0.2200(2) 0.65843(14) 0.30175(12) 0.0300(6) Uani 1 1 d . . . . .
H58A H -0.272883 0.708068 0.280924 0.036 Uiso 1 1 calc R U . . .
H58B H -0.188244 0.667801 0.339339 0.036 Uiso 1 1 calc R U . . .
O59 O -0.11940(14) 0.63994(9) 0.26019(7) 0.0264(4) Uani 1 1 d . . . . .
C60 C -0.0630(2) 0.70913(13) 0.22752(11) 0.0270(5) Uani 1 1 d . . . . .
H60A H -0.058392 0.744018 0.256114 0.032 Uiso 1 1 calc R U . . .
H60B H -0.113338 0.740625 0.192238 0.032 Uiso 1 1 calc R U . . .
C61 C 0.0646(2) 0.68250(14) 0.20327(10) 0.0257(5) Uani 1 1 d . . . . .
H61A H 0.062627 0.637106 0.183988 0.031 Uiso 1 1 calc R U . . .
H61B H 0.096296 0.727470 0.170865 0.031 Uiso 1 1 calc R U . . .
O62 O 0.14373(14) 0.65766(9) 0.25421(7) 0.0253(4) Uani 1 1 d . . . . .
C63 C 0.2549(2) 0.60975(15) 0.24126(11) 0.0269(5) Uani 1 1 d . . . . .
H63A H 0.305607 0.641462 0.206653 0.032 Uiso 1 1 calc R U . . .
H63B H 0.235653 0.562386 0.228424 0.032 Uiso 1 1 calc R U . . .
C64 C 0.3257(2) 0.58245(14) 0.29998(10) 0.0248(5) Uani 1 1 d . . . . .
H64A H 0.400544 0.544936 0.292700 0.030 Uiso 1 1 calc R U . . .
H64B H 0.354237 0.629910 0.308823 0.030 Uiso 1 1 calc R U . . .
N65 N 0.25131(17) 0.54199(11) 0.35511(8) 0.0211(4) Uani 1 1 d . . . . .
C66 C 0.3087(2) 0.53927(14) 0.41318(11) 0.0239(5) Uani 1 1 d . . . . .
H66A H 0.397121 0.515716 0.410188 0.029 Uiso 1 1 calc R U . . .
H66B H 0.266287 0.503347 0.448837 0.029 Uiso 1 1 calc R U . . .
C67 C 0.3021(2) 0.62130(13) 0.42633(10) 0.0189(5) Uani 1 1 d . . . . .
C68 C 0.19155(19) 0.67492(13) 0.41912(10) 0.0199(5) Uani 1 1 d . . . . .
C69 C 0.18313(19) 0.74958(13) 0.43454(10) 0.0205(5) Uani 1 1 d . . . . .
C70 C 0.2880(2) 0.76607(14) 0.45797(10) 0.0227(5) Uani 1 1 d . . . . .
H70 H 0.283004 0.815737 0.469447 0.027 Uiso 1 1 calc R U . . .
C71 C 0.3999(2) 0.71444(14) 0.46568(10) 0.0223(5) Uani 1 1 d . . . . .
C72 C 0.4041(2) 0.64212(14) 0.44902(10) 0.0222(5) Uani 1 1 d . . . . .
H72 H 0.479061 0.605628 0.453222 0.027 Uiso 1 1 calc R U . . .
O73 O 0.09015(13) 0.65473(10) 0.39768(8) 0.0261(4) Uani 1 1 d . . . . .
H73 H 0.113365 0.618927 0.378121 0.039 Uiso 1 1 calc R U . . .
C74 C 0.0651(2) 0.81092(14) 0.42436(11) 0.0259(5) Uani 1 1 d . . . . .
C75 C -0.0483(2) 0.77416(17) 0.46124(14) 0.0410(7) Uani 1 1 d . . . . .
H75A H -0.060762 0.726899 0.447060 0.062 Uiso 1 1 calc R U . . .
H75B H -0.122501 0.814312 0.454096 0.062 Uiso 1 1 calc R U . . .
H75C H -0.033867 0.757803 0.506097 0.062 Uiso 1 1 calc R U . . .
C76 C 0.0443(3) 0.83810(17) 0.35376(13) 0.0430(7) Uani 1 1 d . . . . .
H76A H 0.117290 0.861563 0.330986 0.064 Uiso 1 1 calc R U . . .
H76B H -0.029554 0.878595 0.346589 0.064 Uiso 1 1 calc R U . . .
H76C H 0.031860 0.791474 0.338736 0.064 Uiso 1 1 calc R U . . .
C77 C 0.0752(2) 0.88650(16) 0.44639(15) 0.0429(7) Uani 1 1 d . . . . .
H77A H 0.088908 0.871174 0.491318 0.064 Uiso 1 1 calc R U . . .
H77B H -0.002046 0.923804 0.438891 0.064 Uiso 1 1 calc R U . . .
H77C H 0.145309 0.912913 0.423044 0.064 Uiso 1 1 calc R U . . .
C78 C 0.5099(2) 0.73609(14) 0.49412(11) 0.0246(5) Uani 1 1 d . . . . .
C79 C 0.5173(3) 0.82718(15) 0.47502(13) 0.0383(7) Uani 1 1 d . . . . .
H79A H 0.444983 0.855303 0.494077 0.057 Uiso 1 1 calc R U . . .
H79B H 0.517907 0.846515 0.429246 0.057 Uiso 1 1 calc R U . . .
H79C H 0.593848 0.837904 0.489558 0.057 Uiso 1 1 calc R U . . .
C80 C 0.4937(3) 0.70828(18) 0.56557(12) 0.0416(7) Uani 1 1 d . . . . .
H80A H 0.562264 0.722917 0.584191 0.062 Uiso 1 1 calc R U . . .
H80B H 0.494305 0.649591 0.578183 0.062 Uiso 1 1 calc R U . . .
H80C H 0.414315 0.734496 0.580151 0.062 Uiso 1 1 calc R U . . .
C81 C 0.6347(2) 0.69395(16) 0.47312(12) 0.0334(6) Uani 1 1 d . . . . .
H81A H 0.702610 0.710049 0.491198 0.050 Uiso 1 1 calc R U . . .
H81B H 0.645953 0.709511 0.427242 0.050 Uiso 1 1 calc R U . . .
H81C H 0.635438 0.635335 0.487489 0.050 Uiso 1 1 calc R U . . .
C82 C -0.2839(2) 0.44389(15) 0.34475(11) 0.0286(6) Uani 1 1 d . . . . .
H82A H -0.373694 0.453270 0.357285 0.034 Uiso 1 1 calc R U . . .
H82B H -0.247250 0.393878 0.373853 0.034 Uiso 1 1 calc R U . . .
C83 C -0.2689(2) 0.43291(14) 0.27886(11) 0.0254(5) Uani 1 1 d . . . . .
C84 C -0.1505(2) 0.42983(13) 0.24784(11) 0.0241(5) Uani 1 1 d . . . . .
C85 C -0.1316(2) 0.41403(14) 0.18831(12) 0.0276(6) Uani 1 1 d . . . . .
C86 C -0.2361(2) 0.40297(15) 0.16171(13) 0.0326(6) Uani 1 1 d . . . . .
H86 H -0.224946 0.392104 0.121428 0.039 Uiso 1 1 calc R U . . .
C87 C -0.3563(2) 0.40675(15) 0.19019(13) 0.0307(6) Uani 1 1 d . . . . .
C88 C -0.3693(2) 0.42178(14) 0.24929(12) 0.0294(6) Uani 1 1 d . . . . .
H88 H -0.449769 0.424556 0.270253 0.035 Uiso 1 1 calc R U . . .
O89 O -0.05052(14) 0.43911(10) 0.27750(8) 0.0302(4) Uani 1 1 d . . . . .
H89 H -0.074195 0.469775 0.301413 0.045 Uiso 1 1 calc R U . . .
C90 C -0.0010(2) 0.40738(17) 0.15555(13) 0.0360(6) Uani 1 1 d . . . . .
C91 C 0.0596(2) 0.48376(17) 0.14874(13) 0.0391(7) Uani 1 1 d . . . . .
H91A H 0.070763 0.490472 0.190433 0.059 Uiso 1 1 calc R U . . .
H91B H 0.006070 0.530702 0.125749 0.059 Uiso 1 1 calc R U . . .
H91C H 0.140948 0.479007 0.125660 0.059 Uiso 1 1 calc R U . . .
C92 C 0.0788(3) 0.33369(18) 0.19282(17) 0.0584(9) Uani 1 1 d . . . . .
H92A H 0.087867 0.340676 0.234660 0.088 Uiso 1 1 calc R U . . .
H92B H 0.161140 0.327611 0.170963 0.088 Uiso 1 1 calc R U . . .
H92C H 0.038601 0.285389 0.196803 0.088 Uiso 1 1 calc R U . . .
C93 C -0.0056(3) 0.3977(2) 0.08814(16) 0.0660(11) Uani 1 1 d . . . . .
H93A H 0.077729 0.399281 0.066893 0.099 Uiso 1 1 calc R U . . .
H93B H -0.063481 0.441762 0.064787 0.099 Uiso 1 1 calc R U . . .
H93C H -0.034050 0.345906 0.090095 0.099 Uiso 1 1 calc R U . . .
C94 C -0.4678(2) 0.39366(17) 0.15809(14) 0.0386(7) Uani 1 1 d . . . . .
C95 C -0.4453(4) 0.3074(3) 0.1470(3) 0.0586(13) Uani 0.630(3) 1 d . . P B 1
H95A H -0.517211 0.298008 0.127729 0.088 Uiso 0.630(3) 1 calc R U P B 1
H95B H -0.434145 0.267464 0.187286 0.088 Uiso 0.630(3) 1 calc R U P B 1
H95C H -0.370360 0.302218 0.119157 0.088 Uiso 0.630(3) 1 calc R U P B 1
C96 C -0.5899(4) 0.3938(4) 0.2025(3) 0.0623(14) Uani 0.630(3) 1 d . . P B 1
H96A H -0.608942 0.445910 0.213347 0.093 Uiso 0.630(3) 1 calc R U P B 1
H96B H -0.577693 0.350513 0.240789 0.093 Uiso 0.630(3) 1 calc R U P B 1
H96C H -0.659197 0.385149 0.180880 0.093 Uiso 0.630(3) 1 calc R U P B 1
C97 C -0.4879(6) 0.4540(4) 0.0984(3) 0.0792(18) Uani 0.630(3) 1 d . . P B 1
H97A H -0.511166 0.507538 0.106405 0.119 Uiso 0.630(3) 1 calc R U P B 1
H97B H -0.554833 0.440891 0.077720 0.119 Uiso 0.630(3) 1 calc R U P B 1
H97C H -0.411030 0.453794 0.071265 0.119 Uiso 0.630(3) 1 calc R U P B 1
C95B C -0.5594(8) 0.4752(6) 0.1466(5) 0.0586(13) Uani 0.370(3) 1 d . . P B 2
H95D H -0.624155 0.472875 0.119511 0.088 Uiso 0.370(3) 1 calc R U P B 2
H95E H -0.512694 0.520302 0.126194 0.088 Uiso 0.370(3) 1 calc R U P B 2
H95F H -0.598100 0.483026 0.186821 0.088 Uiso 0.370(3) 1 calc R U P B 2
C96B C -0.4288(7) 0.3877(7) 0.0868(5) 0.0623(14) Uani 0.370(3) 1 d . . P B 2
H96D H -0.369908 0.338842 0.087185 0.093 Uiso 0.370(3) 1 calc R U P B 2
H96E H -0.389585 0.435226 0.063916 0.093 Uiso 0.370(3) 1 calc R U P B 2
H96F H -0.503291 0.385399 0.066080 0.093 Uiso 0.370(3) 1 calc R U P B 2
C97B C -0.5244(10) 0.3278(7) 0.1928(5) 0.0792(18) Uani 0.370(3) 1 d . . P B 2
H97D H -0.465556 0.278405 0.195597 0.119 Uiso 0.370(3) 1 calc R U P B 2
H97E H -0.598048 0.323817 0.172142 0.119 Uiso 0.370(3) 1 calc R U P B 2
H97F H -0.549413 0.334719 0.235029 0.119 Uiso 0.370(3) 1 calc R U P B 2



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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
C1 N15 1.469(3) . ?
C1 C2 1.506(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 O3 1.417(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
O3 C4 1.406(3) . ?
C4 C5 1.508(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N6 1.467(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
N6 C32 1.465(3) . ?
N6 C7 1.473(3) . ?
C7 C8 1.508(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O9 1.413(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
O9 C10 1.425(3) . ?
C10 C11 1.487(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 O12 1.416(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
O12 C13 1.421(3) . ?
C13 C14 1.505(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N15 1.461(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
N15 C16 1.467(3) . ?
C16 C17 1.510(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C22 1.392(3) . ?
C17 C18 1.396(3) . ?
C18 O23 1.373(3) . ?
C18 C19 1.402(3) . ?
C19 C20 1.398(3) . ?
C19 C24 1.531(3) . ?
C20 C21 1.391(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(3) . ?
C21 C28 1.530(3) . ?
C22 H22 0.9500 . ?
O23 H23 0.8400 . ?
C24 C26 1.528(4) . ?
C24 C25 1.529(4) . ?
C24 C27 1.539(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29B 1.469(12) . ?
C28 C29 1.492(6) . ?
C28 C31 1.529(6) . ?
C28 C31B 1.540(13) . ?
C28 C30 1.560(6) . ?
C28 C30B 1.681(12) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32 C33 1.512(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.391(3) . ?
C33 C38 1.401(3) . ?
C34 C35 1.395(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.397(3) . ?
C35 C40 1.531(3) . ?
C36 C37 1.397(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.413(3) . ?
C37 C44 1.536(3) . ?
C38 O39 1.362(2) . ?
O39 H39 0.8400 . ?
C40 C43 1.531(3) . ?
C40 C41 1.532(3) . ?
C40 C42 1.540(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C46 1.527(3) . ?
C44 C45 1.530(3) . ?
C44 C47 1.539(3) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C51 N65 1.467(3) . ?
C51 C52 1.506(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 O53 1.407(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
O53 C54 1.420(3) . ?
C54 C55 1.513(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 N56 1.463(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
N56 C57 1.460(3) . ?
N56 C82 1.472(3) . ?
C57 C58 1.504(3) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 O59 1.412(3) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
O59 C60 1.419(3) . ?
C60 C61 1.488(3) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 O62 1.423(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
O62 C63 1.410(3) . ?
C63 C64 1.508(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 N65 1.471(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
N65 C66 1.469(3) . ?
C66 C67 1.511(3) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C72 1.392(3) . ?
C67 C68 1.400(3) . ?
C68 O73 1.367(3) . ?
C68 C69 1.407(3) . ?
C69 C70 1.394(3) . ?
C69 C74 1.533(3) . ?
C70 C71 1.394(3) . ?
C70 H70 0.9500 . ?
C71 C72 1.387(3) . ?
C71 C78 1.541(3) . ?
C72 H72 0.9500 . ?
O73 H73 0.8400 . ?
C74 C77 1.531(3) . ?
C74 C75 1.535(3) . ?
C74 C76 1.538(3) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C80 1.528(3) . ?
C78 C81 1.532(3) . ?
C78 C79 1.534(3) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C83 1.508(3) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C88 1.388(3) . ?
C83 C84 1.399(3) . ?
C84 O89 1.374(3) . ?
C84 C85 1.402(3) . ?
C85 C86 1.389(3) . ?
C85 C90 1.533(3) . ?
C86 C87 1.394(3) . ?
C86 H86 0.9500 . ?
C87 C88 1.388(3) . ?
C87 C94 1.537(3) . ?
C88 H88 0.9500 . ?
O89 H89 0.8400 . ?
C90 C92 1.524(4) . ?
C90 C91 1.530(4) . ?
C90 C93 1.549(4) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 C97B 1.389(9) . ?
C94 C97 1.467(6) . ?
C94 C95 1.555(5) . ?
C94 C96 1.572(6) . ?
C94 C95B 1.578(9) . ?
C94 C96B 1.617(9) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C95B H95D 0.9800 . ?
C95B H95E 0.9800 . ?
C95B H95F 0.9800 . ?
C96B H96D 0.9800 . ?
C96B H96E 0.9800 . ?
C96B H96F 0.9800 . ?
C97B H97D 0.9800 . ?
C97B H97E 0.9800 . ?
C97B H97F 0.9800 . ?

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
N15 C1 C2 111.68(19) . . ?
N15 C1 H1A 109.3 . . ?
C2 C1 H1A 109.3 . . ?
N15 C1 H1B 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 107.9 . . ?
O3 C2 C1 107.10(18) . . ?
O3 C2 H2A 110.3 . . ?
C1 C2 H2A 110.3 . . ?
O3 C2 H2B 110.3 . . ?
C1 C2 H2B 110.3 . . ?
H2A C2 H2B 108.5 . . ?
C4 O3 C2 113.79(17) . . ?
O3 C4 C5 108.20(18) . . ?
O3 C4 H4A 110.1 . . ?
C5 C4 H4A 110.1 . . ?
O3 C4 H4B 110.1 . . ?
C5 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
N6 C5 C4 113.24(19) . . ?
N6 C5 H5A 108.9 . . ?
C4 C5 H5A 108.9 . . ?
N6 C5 H5B 108.9 . . ?
C4 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
C32 N6 C5 112.52(17) . . ?
C32 N6 C7 110.62(17) . . ?
C5 N6 C7 112.17(18) . . ?
N6 C7 C8 113.26(18) . . ?
N6 C7 H7A 108.9 . . ?
C8 C7 H7A 108.9 . . ?
N6 C7 H7B 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
O9 C8 C7 108.48(19) . . ?
O9 C8 H8A 110.0 . . ?
C7 C8 H8A 110.0 . . ?
O9 C8 H8B 110.0 . . ?
C7 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
C8 O9 C10 112.97(18) . . ?
O9 C10 C11 108.91(19) . . ?
O9 C10 H10A 109.9 . . ?
C11 C10 H10A 109.9 . . ?
O9 C10 H10B 109.9 . . ?
C11 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
O12 C11 C10 108.51(19) . . ?
O12 C11 H11A 110.0 . . ?
C10 C11 H11A 110.0 . . ?
O12 C11 H11B 110.0 . . ?
C10 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
C11 O12 C13 112.47(18) . . ?
O12 C13 C14 107.90(19) . . ?
O12 C13 H13A 110.1 . . ?
C14 C13 H13A 110.1 . . ?
O12 C13 H13B 110.1 . . ?
C14 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
N15 C14 C13 113.94(19) . . ?
N15 C14 H14A 108.8 . . ?
C13 C14 H14A 108.8 . . ?
N15 C14 H14B 108.8 . . ?
C13 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C14 N15 C16 110.58(18) . . ?
C14 N15 C1 112.71(19) . . ?
C16 N15 C1 111.77(18) . . ?
N15 C16 C17 111.96(18) . . ?
N15 C16 H16A 109.2 . . ?
C17 C16 H16A 109.2 . . ?
N15 C16 H16B 109.2 . . ?
C17 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C22 C17 C18 119.6(2) . . ?
C22 C17 C16 120.3(2) . . ?
C18 C17 C16 120.0(2) . . ?
O23 C18 C17 119.5(2) . . ?
O23 C18 C19 119.5(2) . . ?
C17 C18 C19 120.9(2) . . ?
C20 C19 C18 116.8(2) . . ?
C20 C19 C24 121.3(2) . . ?
C18 C19 C24 121.8(2) . . ?
C21 C20 C19 123.8(2) . . ?
C21 C20 H20 118.1 . . ?
C19 C20 H20 118.1 . . ?
C22 C21 C20 117.3(2) . . ?
C22 C21 C28 122.3(2) . . ?
C20 C21 C28 120.4(2) . . ?
C21 C22 C17 121.5(2) . . ?
C21 C22 H22 119.3 . . ?
C17 C22 H22 119.3 . . ?
C18 O23 H23 109.5 . . ?
C26 C24 C25 109.9(2) . . ?
C26 C24 C19 109.0(2) . . ?
C25 C24 C19 111.1(2) . . ?
C26 C24 C27 108.3(3) . . ?
C25 C24 C27 106.8(3) . . ?
C19 C24 C27 111.7(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C31 108.4(4) . . ?
C29B C28 C21 112.3(5) . . ?
C29 C28 C21 111.4(3) . . ?
C31 C28 C21 111.9(3) . . ?
C29B C28 C31B 119.8(7) . . ?
C21 C28 C31B 115.5(4) . . ?
C29 C28 C30 108.3(4) . . ?
C31 C28 C30 109.8(3) . . ?
C21 C28 C30 107.0(3) . . ?
C29B C28 C30B 102.0(7) . . ?
C21 C28 C30B 106.0(4) . . ?
C31B C28 C30B 97.9(7) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C29B H29D 109.5 . . ?
C28 C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C28 C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C28 C30B H30D 109.5 . . ?
C28 C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C28 C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C28 C31B H31D 109.5 . . ?
C28 C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C28 C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
N6 C32 C33 113.52(18) . . ?
N6 C32 H32A 108.9 . . ?
C33 C32 H32A 108.9 . . ?
N6 C32 H32B 108.9 . . ?
C33 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C34 C33 C38 119.8(2) . . ?
C34 C33 C32 119.8(2) . . ?
C38 C33 C32 120.26(19) . . ?
C33 C34 C35 122.1(2) . . ?
C33 C34 H34 119.0 . . ?
C35 C34 H34 119.0 . . ?
C34 C35 C36 116.4(2) . . ?
C34 C35 C40 122.20(19) . . ?
C36 C35 C40 121.3(2) . . ?
C35 C36 C37 124.3(2) . . ?
C35 C36 H36 117.9 . . ?
C37 C36 H36 117.9 . . ?
C36 C37 C38 117.1(2) . . ?
C36 C37 C44 121.2(2) . . ?
C38 C37 C44 121.68(19) . . ?
O39 C38 C33 120.61(19) . . ?
O39 C38 C37 119.06(19) . . ?
C33 C38 C37 120.33(19) . . ?
C38 O39 H39 109.5 . . ?
C43 C40 C35 112.06(18) . . ?
C43 C40 C41 107.52(19) . . ?
C35 C40 C41 112.38(19) . . ?
C43 C40 C42 107.8(2) . . ?
C35 C40 C42 108.04(18) . . ?
C41 C40 C42 108.96(19) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C46 C44 C45 107.0(2) . . ?
C46 C44 C37 112.22(19) . . ?
C45 C44 C37 111.25(19) . . ?
C46 C44 C47 107.7(2) . . ?
C45 C44 C47 110.0(2) . . ?
C37 C44 C47 108.54(19) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N65 C51 C52 114.33(19) . . ?
N65 C51 H51A 108.7 . . ?
C52 C51 H51A 108.7 . . ?
N65 C51 H51B 108.7 . . ?
C52 C51 H51B 108.7 . . ?
H51A C51 H51B 107.6 . . ?
O53 C52 C51 108.54(18) . . ?
O53 C52 H52A 110.0 . . ?
C51 C52 H52A 110.0 . . ?
O53 C52 H52B 110.0 . . ?
C51 C52 H52B 110.0 . . ?
H52A C52 H52B 108.4 . . ?
C52 O53 C54 113.11(17) . . ?
O53 C54 C55 106.89(19) . . ?
O53 C54 H54A 110.3 . . ?
C55 C54 H54A 110.3 . . ?
O53 C54 H54B 110.3 . . ?
C55 C54 H54B 110.3 . . ?
H54A C54 H54B 108.6 . . ?
N56 C55 C54 111.7(2) . . ?
N56 C55 H55A 109.3 . . ?
C54 C55 H55A 109.3 . . ?
N56 C55 H55B 109.3 . . ?
C54 C55 H55B 109.3 . . ?
H55A C55 H55B 107.9 . . ?
C57 N56 C55 113.02(18) . . ?
C57 N56 C82 110.50(18) . . ?
C55 N56 C82 112.51(19) . . ?
N56 C57 C58 113.72(19) . . ?
N56 C57 H57A 108.8 . . ?
C58 C57 H57A 108.8 . . ?
N56 C57 H57B 108.8 . . ?
C58 C57 H57B 108.8 . . ?
H57A C57 H57B 107.7 . . ?
O59 C58 C57 108.58(19) . . ?
O59 C58 H58A 110.0 . . ?
C57 C58 H58A 110.0 . . ?
O59 C58 H58B 110.0 . . ?
C57 C58 H58B 110.0 . . ?
H58A C58 H58B 108.4 . . ?
C58 O59 C60 112.27(17) . . ?
O59 C60 C61 108.82(18) . . ?
O59 C60 H60A 109.9 . . ?
C61 C60 H60A 109.9 . . ?
O59 C60 H60B 109.9 . . ?
C61 C60 H60B 109.9 . . ?
H60A C60 H60B 108.3 . . ?
O62 C61 C60 108.56(19) . . ?
O62 C61 H61A 110.0 . . ?
C60 C61 H61A 110.0 . . ?
O62 C61 H61B 110.0 . . ?
C60 C61 H61B 110.0 . . ?
H61A C61 H61B 108.4 . . ?
C63 O62 C61 113.21(17) . . ?
O62 C63 C64 108.08(18) . . ?
O62 C63 H63A 110.1 . . ?
C64 C63 H63A 110.1 . . ?
O62 C63 H63B 110.1 . . ?
C64 C63 H63B 110.1 . . ?
H63A C63 H63B 108.4 . . ?
N65 C64 C63 113.10(18) . . ?
N65 C64 H64A 109.0 . . ?
C63 C64 H64A 109.0 . . ?
N65 C64 H64B 109.0 . . ?
C63 C64 H64B 109.0 . . ?
H64A C64 H64B 107.8 . . ?
C51 N65 C66 112.94(17) . . ?
C51 N65 C64 112.11(18) . . ?
C66 N65 C64 110.53(17) . . ?
N65 C66 C67 113.14(18) . . ?
N65 C66 H66A 109.0 . . ?
C67 C66 H66A 109.0 . . ?
N65 C66 H66B 109.0 . . ?
C67 C66 H66B 109.0 . . ?
H66A C66 H66B 107.8 . . ?
C72 C67 C68 119.6(2) . . ?
C72 C67 C66 119.91(19) . . ?
C68 C67 C66 120.40(19) . . ?
O73 C68 C67 120.2(2) . . ?
O73 C68 C69 119.35(19) . . ?
C67 C68 C69 120.49(19) . . ?
C70 C69 C68 116.98(19) . . ?
C70 C69 C74 121.5(2) . . ?
C68 C69 C74 121.48(19) . . ?
C69 C70 C71 124.3(2) . . ?
C69 C70 H70 117.9 . . ?
C71 C70 H70 117.9 . . ?
C72 C71 C70 116.6(2) . . ?
C72 C71 C78 122.5(2) . . ?
C70 C71 C78 120.9(2) . . ?
C71 C72 C67 122.1(2) . . ?
C71 C72 H72 119.0 . . ?
C67 C72 H72 119.0 . . ?
C68 O73 H73 109.5 . . ?
C77 C74 C69 112.46(19) . . ?
C77 C74 C75 106.7(2) . . ?
C69 C74 C75 110.84(19) . . ?
C77 C74 C76 107.4(2) . . ?
C69 C74 C76 108.79(19) . . ?
C75 C74 C76 110.6(2) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C74 C77 H77A 109.5 . . ?
C74 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C74 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C80 C78 C81 108.0(2) . . ?
C80 C78 C79 109.1(2) . . ?
C81 C78 C79 107.4(2) . . ?
C80 C78 C71 108.8(2) . . ?
C81 C78 C71 111.65(19) . . ?
C79 C78 C71 111.84(19) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C78 C81 H81A 109.5 . . ?
C78 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C78 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
N56 C82 C83 111.81(19) . . ?
N56 C82 H82A 109.3 . . ?
C83 C82 H82A 109.3 . . ?
N56 C82 H82B 109.3 . . ?
C83 C82 H82B 109.3 . . ?
H82A C82 H82B 107.9 . . ?
C88 C83 C84 119.0(2) . . ?
C88 C83 C82 121.4(2) . . ?
C84 C83 C82 119.5(2) . . ?
O89 C84 C83 119.2(2) . . ?
O89 C84 C85 119.6(2) . . ?
C83 C84 C85 121.1(2) . . ?
C86 C85 C84 116.7(2) . . ?
C86 C85 C90 122.2(2) . . ?
C84 C85 C90 121.0(2) . . ?
C85 C86 C87 124.4(2) . . ?
C85 C86 H86 117.8 . . ?
C87 C86 H86 117.8 . . ?
C88 C87 C86 116.4(2) . . ?
C88 C87 C94 122.0(2) . . ?
C86 C87 C94 121.6(2) . . ?
C83 C88 C87 122.3(2) . . ?
C83 C88 H88 118.8 . . ?
C87 C88 H88 118.8 . . ?
C84 O89 H89 109.5 . . ?
C92 C90 C91 110.5(2) . . ?
C92 C90 C85 109.1(2) . . ?
C91 C90 C85 111.3(2) . . ?
C92 C90 C93 108.4(2) . . ?
C91 C90 C93 106.1(2) . . ?
C85 C90 C93 111.3(2) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C90 C93 H93A 109.5 . . ?
C90 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C90 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C97B C94 C87 112.1(4) . . ?
C97 C94 C87 111.9(3) . . ?
C97 C94 C95 110.1(4) . . ?
C87 C94 C95 109.0(3) . . ?
C97 C94 C96 110.1(4) . . ?
C87 C94 C96 111.3(3) . . ?
C95 C94 C96 104.1(3) . . ?
C97B C94 C95B 112.9(7) . . ?
C87 C94 C95B 106.8(3) . . ?
C97B C94 C96B 112.0(7) . . ?
C87 C94 C96B 111.3(3) . . ?
C95B C94 C96B 101.0(6) . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C94 C97 H97A 109.5 . . ?
C94 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C94 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C94 C95B H95D 109.5 . . ?
C94 C95B H95E 109.5 . . ?
H95D C95B H95E 109.5 . . ?
C94 C95B H95F 109.5 . . ?
H95D C95B H95F 109.5 . . ?
H95E C95B H95F 109.5 . . ?
C94 C96B H96D 109.5 . . ?
C94 C96B H96E 109.5 . . ?
H96D C96B H96E 109.5 . . ?
C94 C96B H96F 109.5 . . ?
H96D C96B H96F 109.5 . . ?
H96E C96B H96F 109.5 . . ?
C94 C97B H97D 109.5 . . ?
C94 C97B H97E 109.5 . . ?
H97D C97B H97E 109.5 . . ?
C94 C97B H97F 109.5 . . ?
H97D C97B H97F 109.5 . . ?
H97E C97B H97F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N15 C1 C2 O3 60.9(2) . . . . ?
C1 C2 O3 C4 -168.83(19) . . . . ?
C2 O3 C4 C5 177.48(18) . . . . ?
O3 C4 C5 N6 55.7(2) . . . . ?
C4 C5 N6 C32 67.9(2) . . . . ?
C4 C5 N6 C7 -166.56(19) . . . . ?
C32 N6 C7 C8 -163.74(19) . . . . ?
C5 N6 C7 C8 69.7(3) . . . . ?
N6 C7 C8 O9 53.8(3) . . . . ?
C7 C8 O9 C10 -178.38(18) . . . . ?
C8 O9 C10 C11 164.27(19) . . . . ?
O9 C10 C11 O12 -76.2(2) . . . . ?
C10 C11 O12 C13 158.87(19) . . . . ?
C11 O12 C13 C14 169.57(19) . . . . ?
O12 C13 C14 N15 58.1(3) . . . . ?
C13 C14 N15 C16 -159.01(19) . . . . ?
C13 C14 N15 C1 75.1(2) . . . . ?
C2 C1 N15 C14 -157.42(19) . . . . ?
C2 C1 N15 C16 77.3(2) . . . . ?
C14 N15 C16 C17 71.8(2) . . . . ?
C1 N15 C16 C17 -161.8(2) . . . . ?
N15 C16 C17 C22 -133.6(2) . . . . ?
N15 C16 C17 C18 49.6(3) . . . . ?
C22 C17 C18 O23 -178.5(2) . . . . ?
C16 C17 C18 O23 -1.6(3) . . . . ?
C22 C17 C18 C19 -0.1(4) . . . . ?
C16 C17 C18 C19 176.7(2) . . . . ?
O23 C18 C19 C20 178.4(2) . . . . ?
C17 C18 C19 C20 0.1(4) . . . . ?
O23 C18 C19 C24 1.1(4) . . . . ?
C17 C18 C19 C24 -177.2(2) . . . . ?
C18 C19 C20 C21 -0.2(4) . . . . ?
C24 C19 C20 C21 177.1(2) . . . . ?
C19 C20 C21 C22 0.4(4) . . . . ?
C19 C20 C21 C28 -178.8(2) . . . . ?
C20 C21 C22 C17 -0.5(4) . . . . ?
C28 C21 C22 C17 178.7(2) . . . . ?
C18 C17 C22 C21 0.4(4) . . . . ?
C16 C17 C22 C21 -176.5(2) . . . . ?
C20 C19 C24 C26 -113.5(3) . . . . ?
C18 C19 C24 C26 63.6(3) . . . . ?
C20 C19 C24 C25 125.2(3) . . . . ?
C18 C19 C24 C25 -57.6(3) . . . . ?
C20 C19 C24 C27 6.0(4) . . . . ?
C18 C19 C24 C27 -176.8(3) . . . . ?
C22 C21 C28 C29B -53.4(7) . . . . ?
C20 C21 C28 C29B 125.8(7) . . . . ?
C22 C21 C28 C29 117.3(4) . . . . ?
C20 C21 C28 C29 -63.6(4) . . . . ?
C22 C21 C28 C31 -4.2(4) . . . . ?
C20 C21 C28 C31 175.0(3) . . . . ?
C22 C21 C28 C31B 164.4(6) . . . . ?
C20 C21 C28 C31B -16.5(7) . . . . ?
C22 C21 C28 C30 -124.5(3) . . . . ?
C20 C21 C28 C30 54.7(4) . . . . ?
C22 C21 C28 C30B 57.2(6) . . . . ?
C20 C21 C28 C30B -123.6(5) . . . . ?
C5 N6 C32 C33 -164.06(18) . . . . ?
C7 N6 C32 C33 69.6(2) . . . . ?
N6 C32 C33 C34 -139.1(2) . . . . ?
N6 C32 C33 C38 44.0(3) . . . . ?
C38 C33 C34 C35 1.0(3) . . . . ?
C32 C33 C34 C35 -175.8(2) . . . . ?
C33 C34 C35 C36 -0.4(3) . . . . ?
C33 C34 C35 C40 176.0(2) . . . . ?
C34 C35 C36 C37 -0.9(3) . . . . ?
C40 C35 C36 C37 -177.4(2) . . . . ?
C35 C36 C37 C38 1.5(3) . . . . ?
C35 C36 C37 C44 -176.9(2) . . . . ?
C34 C33 C38 O39 -179.6(2) . . . . ?
C32 C33 C38 O39 -2.8(3) . . . . ?
C34 C33 C38 C37 -0.4(3) . . . . ?
C32 C33 C38 C37 176.5(2) . . . . ?
C36 C37 C38 O39 178.5(2) . . . . ?
C44 C37 C38 O39 -3.2(3) . . . . ?
C36 C37 C38 C33 -0.8(3) . . . . ?
C44 C37 C38 C33 177.6(2) . . . . ?
C34 C35 C40 C43 27.4(3) . . . . ?
C36 C35 C40 C43 -156.3(2) . . . . ?
C34 C35 C40 C41 148.6(2) . . . . ?
C36 C35 C40 C41 -35.1(3) . . . . ?
C34 C35 C40 C42 -91.1(2) . . . . ?
C36 C35 C40 C42 85.2(3) . . . . ?
C36 C37 C44 C46 -3.8(3) . . . . ?
C38 C37 C44 C46 177.9(2) . . . . ?
C36 C37 C44 C45 -123.6(2) . . . . ?
C38 C37 C44 C45 58.1(3) . . . . ?
C36 C37 C44 C47 115.2(2) . . . . ?
C38 C37 C44 C47 -63.1(3) . . . . ?
N65 C51 C52 O53 55.7(3) . . . . ?
C51 C52 O53 C54 175.76(19) . . . . ?
C52 O53 C54 C55 -169.5(2) . . . . ?
O53 C54 C55 N56 61.9(3) . . . . ?
C54 C55 N56 C57 -154.4(2) . . . . ?
C54 C55 N56 C82 79.6(2) . . . . ?
C55 N56 C57 C58 75.1(2) . . . . ?
C82 N56 C57 C58 -157.8(2) . . . . ?
N56 C57 C58 O59 57.9(3) . . . . ?
C57 C58 O59 C60 164.70(19) . . . . ?
C58 O59 C60 C61 160.06(19) . . . . ?
O59 C60 C61 O62 -75.5(2) . . . . ?
C60 C61 O62 C63 162.32(19) . . . . ?
C61 O62 C63 C64 -175.91(18) . . . . ?
O62 C63 C64 N65 53.9(3) . . . . ?
C52 C51 N65 C66 66.3(2) . . . . ?
C52 C51 N65 C64 -168.03(18) . . . . ?
C63 C64 N65 C51 70.5(2) . . . . ?
C63 C64 N65 C66 -162.58(18) . . . . ?
C51 N65 C66 C67 -164.52(18) . . . . ?
C64 N65 C66 C67 69.0(2) . . . . ?
N65 C66 C67 C72 -139.0(2) . . . . ?
N65 C66 C67 C68 44.5(3) . . . . ?
C72 C67 C68 O73 -179.1(2) . . . . ?
C66 C67 C68 O73 -2.7(3) . . . . ?
C72 C67 C68 C69 0.1(3) . . . . ?
C66 C67 C68 C69 176.6(2) . . . . ?
O73 C68 C69 C70 178.11(19) . . . . ?
C67 C68 C69 C70 -1.1(3) . . . . ?
O73 C68 C69 C74 -3.5(3) . . . . ?
C67 C68 C69 C74 177.3(2) . . . . ?
C68 C69 C70 C71 1.4(3) . . . . ?
C74 C69 C70 C71 -177.1(2) . . . . ?
C69 C70 C71 C72 -0.5(3) . . . . ?
C69 C70 C71 C78 -177.8(2) . . . . ?
C70 C71 C72 C67 -0.6(3) . . . . ?
C78 C71 C72 C67 176.7(2) . . . . ?
C68 C67 C72 C71 0.8(3) . . . . ?
C66 C67 C72 C71 -175.7(2) . . . . ?
C70 C69 C74 C77 -3.5(3) . . . . ?
C68 C69 C74 C77 178.1(2) . . . . ?
C70 C69 C74 C75 -122.9(2) . . . . ?
C68 C69 C74 C75 58.8(3) . . . . ?
C70 C69 C74 C76 115.4(2) . . . . ?
C68 C69 C74 C76 -63.0(3) . . . . ?
C72 C71 C78 C80 -91.6(3) . . . . ?
C70 C71 C78 C80 85.6(3) . . . . ?
C72 C71 C78 C81 27.5(3) . . . . ?
C70 C71 C78 C81 -155.4(2) . . . . ?
C72 C71 C78 C79 147.9(2) . . . . ?
C70 C71 C78 C79 -35.0(3) . . . . ?
C57 N56 C82 C83 73.5(2) . . . . ?
C55 N56 C82 C83 -159.16(19) . . . . ?
N56 C82 C83 C88 -133.0(2) . . . . ?
N56 C82 C83 C84 50.2(3) . . . . ?
C88 C83 C84 O89 -178.6(2) . . . . ?
C82 C83 C84 O89 -1.8(3) . . . . ?
C88 C83 C84 C85 -1.4(3) . . . . ?
C82 C83 C84 C85 175.5(2) . . . . ?
O89 C84 C85 C86 178.2(2) . . . . ?
C83 C84 C85 C86 0.9(4) . . . . ?
O89 C84 C85 C90 -0.3(4) . . . . ?
C83 C84 C85 C90 -177.6(2) . . . . ?
C84 C85 C86 C87 0.1(4) . . . . ?
C90 C85 C86 C87 178.6(2) . . . . ?
C85 C86 C87 C88 -0.7(4) . . . . ?
C85 C86 C87 C94 -179.8(2) . . . . ?
C84 C83 C88 C87 0.7(4) . . . . ?
C82 C83 C88 C87 -176.0(2) . . . . ?
C86 C87 C88 C83 0.3(4) . . . . ?
C94 C87 C88 C83 179.4(2) . . . . ?
C86 C85 C90 C92 -112.7(3) . . . . ?
C84 C85 C90 C92 65.7(3) . . . . ?
C86 C85 C90 C91 125.0(3) . . . . ?
C84 C85 C90 C91 -56.5(3) . . . . ?
C86 C85 C90 C93 6.9(4) . . . . ?
C84 C85 C90 C93 -174.7(3) . . . . ?
C88 C87 C94 C97B -60.2(7) . . . . ?
C86 C87 C94 C97B 118.9(7) . . . . ?
C88 C87 C94 C97 119.8(4) . . . . ?
C86 C87 C94 C97 -61.2(5) . . . . ?
C88 C87 C94 C95 -118.2(3) . . . . ?
C86 C87 C94 C95 60.9(4) . . . . ?
C88 C87 C94 C96 -3.9(4) . . . . ?
C86 C87 C94 C96 175.2(3) . . . . ?
C88 C87 C94 C95B 64.0(5) . . . . ?
C86 C87 C94 C95B -116.9(5) . . . . ?
C88 C87 C94 C96B 173.4(5) . . . . ?
C86 C87 C94 C96B -7.5(6) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................


####################################################################### 
# 
# 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_JH015
_database_code_depnum_ccdc_archive 'CCDC 2009421'
loop_
_audit_author_name
_audit_author_address
'Vincent DORCET'
;ISCR
France
;
_audit_update_record             
;
2020-06-12 deposited with the CCDC.	2020-09-07 downloaded from the CCDC.
;


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C42 H70 N2 O6, 2(C H4 O)'
_chemical_formula_sum            'C44 H78 N2 O8'
_chemical_formula_weight         763.08
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.669(4)
_cell_length_b                   10.306(4)
_cell_length_c                   11.284(4)
_cell_angle_alpha                77.298(14)
_cell_angle_beta                 83.866(14)
_cell_angle_gamma                74.776(14)
_cell_volume                     1057.1(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5339
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      27.26
_cell_measurement_wavelength     0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.560
_exptl_crystal_size_min          0.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             420
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_T_max  0.992

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.1414
_diffrn_reflns_av_uneti/neti     0.1332
_diffrn_reflns_number            15096
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.939
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.847
_reflns_number_total             4091
_reflns_number_gt                2149
_reflns_threshold_expression     >2sigma(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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2017)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1134P)²+23.3991P] 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         4091
_refine_ls_number_parameters     254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2628
_refine_ls_R_factor_gt           0.1739
_refine_ls_wR_factor_ref         0.5100
_refine_ls_wR_factor_gt          0.4636
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.116

#...............................................................................
# .RES SHELXL file: JH015.res
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'

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
N1 N 0.6684(9) 0.7197(9) 0.4415(7) 0.0253(19) Uani 1 1 d . . . . .
O1 O 0.2955(8) 0.8107(8) 0.5343(7) 0.0334(18) Uani 1 1 d . . . . .
O2 O 0.7440(8) 0.4695(8) 0.3678(7) 0.0335(18) Uani 1 1 d . . . . .
O3 O 0.7635(8) 0.5204(7) 0.6201(6) 0.0286(17) Uani 1 1 d . . . . .
H3 H 0.841084 0.459773 0.621484 0.043 Uiso 1 1 calc R U . . .
C1 C 0.5329(11) 0.8030(11) 0.4724(10) 0.030(2) Uani 1 1 d . . . . .
H1A H 0.502360 0.879708 0.403041 0.036 Uiso 1 1 calc R U . . .
H1B H 0.541899 0.842615 0.542747 0.036 Uiso 1 1 calc R U . . .
C2 C 0.4228(11) 0.7237(11) 0.5032(10) 0.033(2) Uani 1 1 d . . . . .
H2A H 0.410454 0.686097 0.432576 0.039 Uiso 1 1 calc R U . . .
H2B H 0.452442 0.646202 0.572173 0.039 Uiso 1 1 calc R U . . .
C3 C 0.1756(12) 0.7605(12) 0.5382(11) 0.035(3) Uani 1 1 d . . . . .
H3A H 0.179161 0.722157 0.464501 0.042 Uiso 1 1 calc R U . . .
H3B H 0.089094 0.837780 0.535798 0.042 Uiso 1 1 calc R U . . .
C4 C 0.6814(13) 0.7070(13) 0.3160(9) 0.036(3) Uani 1 1 d . . . . .
H4A H 0.711302 0.787307 0.265160 0.043 Uiso 1 1 calc R U . . .
H4B H 0.586332 0.707652 0.290462 0.043 Uiso 1 1 calc R U . . .
C5 C 0.7847(13) 0.5819(11) 0.2947(10) 0.035(3) Uani 1 1 d . . . . .
H5A H 0.787558 0.575954 0.208068 0.042 Uiso 1 1 calc R U . . .
H5B H 0.881738 0.583013 0.314227 0.042 Uiso 1 1 calc R U . . .
C6 C 0.8392(12) 0.3460(12) 0.3541(11) 0.039(3) Uani 1 1 d . . . . .
H6A H 0.938811 0.356875 0.344328 0.047 Uiso 1 1 calc R U . . .
H6B H 0.818524 0.318684 0.280340 0.047 Uiso 1 1 calc R U . . .
C7 C 0.7842(11) 0.7639(11) 0.4727(9) 0.027(2) Uani 1 1 d . . . . .
H7A H 0.773958 0.862137 0.435696 0.033 Uiso 1 1 calc R U . . .
H7B H 0.875871 0.710873 0.440457 0.033 Uiso 1 1 calc R U . . .
C8 C 0.7860(10) 0.7438(10) 0.6060(9) 0.024(2) Uani 1 1 d . . . . .
C9 C 0.7777(10) 0.6184(10) 0.6750(9) 0.022(2) Uani 1 1 d . . . . .
C10 C 0.7819(10) 0.5939(10) 0.7997(9) 0.024(2) Uani 1 1 d . . . . .
C11 C 0.7967(12) 0.6998(11) 0.8479(10) 0.031(2) Uani 1 1 d . . . . .
H11 H 0.801933 0.683975 0.933707 0.038 Uiso 1 1 calc R U . . .
C12 C 0.8044(11) 0.8249(10) 0.7841(9) 0.026(2) Uani 1 1 d . . . . .
C13 C 0.7970(11) 0.8449(11) 0.6600(10) 0.028(2) Uani 1 1 d . . . . .
H13 H 0.799799 0.932009 0.611186 0.033 Uiso 1 1 calc R U . . .
C14 C 0.7667(11) 0.4603(11) 0.8754(9) 0.028(2) Uani 1 1 d . . . . .
C15 C 0.6207(12) 0.4423(13) 0.8587(11) 0.040(3) Uani 1 1 d . . . . .
H15A H 0.608303 0.355560 0.909781 0.060 Uiso 1 1 calc R U . . .
H15B H 0.612445 0.440963 0.773181 0.060 Uiso 1 1 calc R U . . .
H15C H 0.546390 0.518630 0.882277 0.060 Uiso 1 1 calc R U . . .
C16 C 0.8810(13) 0.3429(12) 0.8445(10) 0.037(3) Uani 1 1 d . . . . .
H16A H 0.975143 0.361225 0.846412 0.055 Uiso 1 1 calc R U . . .
H16B H 0.868124 0.330989 0.762972 0.055 Uiso 1 1 calc R U . . .
H16C H 0.875184 0.259176 0.903916 0.055 Uiso 1 1 calc R U . . .
C17 C 0.7747(13) 0.4579(14) 1.0068(10) 0.041(3) Uani 1 1 d . . . . .
H17A H 0.763202 0.369437 1.054787 0.061 Uiso 1 1 calc R U . . .
H17B H 0.698034 0.532032 1.031220 0.061 Uiso 1 1 calc R U . . .
H17C H 0.868043 0.470729 1.020882 0.061 Uiso 1 1 calc R U . . .
C18 C 0.8160(12) 0.9386(12) 0.8418(10) 0.036(3) Uani 1 1 d . . . . .
C19 C 0.9618(15) 0.9652(16) 0.8032(16) 0.066(5) Uani 1 1 d . . . . .
H19A H 0.974229 1.038593 0.840459 0.099 Uiso 1 1 calc R U . . .
H19B H 0.969777 0.993059 0.714453 0.099 Uiso 1 1 calc R U . . .
H19C H 1.036328 0.881369 0.829667 0.099 Uiso 1 1 calc R U . . .
C20 C 0.8031(17) 0.9034(15) 0.9779(12) 0.061(4) Uani 1 1 d . . . . .
H20A H 0.711499 0.879458 1.004120 0.091 Uiso 1 1 calc R U . . .
H20B H 0.807265 0.982558 1.011020 0.091 Uiso 1 1 calc R U . . .
H20C H 0.882292 0.825180 1.007737 0.091 Uiso 1 1 calc R U . . .
C21 C 0.7032(14) 1.0647(12) 0.8010(12) 0.044(3) Uani 1 1 d . . . . .
H21A H 0.608460 1.046468 0.824277 0.065 Uiso 1 1 calc R U . . .
H21B H 0.712925 1.093202 0.712427 0.065 Uiso 1 1 calc R U . . .
H21C H 0.713457 1.138010 0.839429 0.065 Uiso 1 1 calc R U . . .
C51 C 0.4132(16) 0.8418(17) 0.8035(13) 0.059(4) Uani 1 1 d . . . . .
H51A H 0.437289 0.886613 0.863804 0.089 Uiso 1 1 calc R U . . .
H51B H 0.501126 0.801345 0.759238 0.089 Uiso 1 1 calc R U . . .
H51C H 0.366115 0.769404 0.844780 0.089 Uiso 1 1 calc R U . . .
O52 O 0.3224(13) 0.9366(11) 0.7233(11) 0.074(3) Uani 1 1 d . . . . .
H52 H 0.282184 0.896082 0.685580 0.111 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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
N1 C7 1.417(12) . ?
N1 C1 1.421(13) . ?
N1 C4 1.440(12) . ?
O1 C2 1.382(13) . ?
O1 C3 1.382(13) . ?
O2 C5 1.388(13) . ?
O2 C6 1.390(13) . ?
O3 C9 1.337(11) . ?
O3 H3 0.8400 . ?
C1 C2 1.474(15) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C6 1.470(16) 2_666 ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.458(16) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.475(14) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C13 1.349(14) . ?
C8 C9 1.372(14) . ?
C9 C10 1.377(13) . ?
C10 C11 1.366(14) . ?
C10 C14 1.486(15) . ?
C11 C12 1.348(15) . ?
C11 H11 0.9500 . ?
C12 C13 1.376(14) . ?
C12 C18 1.494(14) . ?
C13 H13 0.9500 . ?
C14 C16 1.485(15) . ?
C14 C17 1.488(14) . ?
C14 C15 1.508(15) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C21 1.480(16) . ?
C18 C20 1.498(18) . ?
C18 C19 1.508(18) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C51 O52 1.370(17) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
O52 H52 0.8400 . ?

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
C7 N1 C1 112.3(8) . . ?
C7 N1 C4 111.8(8) . . ?
C1 N1 C4 112.2(9) . . ?
C2 O1 C3 114.5(9) . . ?
C5 O2 C6 112.3(8) . . ?
C9 O3 H3 109.5 . . ?
N1 C1 C2 111.6(9) . . ?
N1 C1 H1A 109.3 . . ?
C2 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
O1 C2 C1 108.1(9) . . ?
O1 C2 H2A 110.1 . . ?
C1 C2 H2A 110.1 . . ?
O1 C2 H2B 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
O1 C3 C6 114.5(10) . 2_666 ?
O1 C3 H3A 108.6 . . ?
C6 C3 H3A 108.6 2_666 . ?
O1 C3 H3B 108.6 . . ?
C6 C3 H3B 108.6 2_666 . ?
H3A C3 H3B 107.6 . . ?
N1 C4 C5 112.7(10) . . ?
N1 C4 H4A 109.0 . . ?
C5 C4 H4A 109.0 . . ?
N1 C4 H4B 109.0 . . ?
C5 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
O2 C5 C4 108.9(9) . . ?
O2 C5 H5A 109.9 . . ?
C4 C5 H5A 109.9 . . ?
O2 C5 H5B 109.9 . . ?
C4 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
O2 C6 C3 109.4(9) . 2_666 ?
O2 C6 H6A 109.8 . . ?
C3 C6 H6A 109.8 2_666 . ?
O2 C6 H6B 109.8 . . ?
C3 C6 H6B 109.8 2_666 . ?
H6A C6 H6B 108.2 . . ?
N1 C7 C8 109.9(8) . . ?
N1 C7 H7A 109.7 . . ?
C8 C7 H7A 109.7 . . ?
N1 C7 H7B 109.7 . . ?
C8 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C13 C8 C9 120.2(9) . . ?
C13 C8 C7 121.4(10) . . ?
C9 C8 C7 118.4(9) . . ?
O3 C9 C8 119.3(9) . . ?
O3 C9 C10 120.2(9) . . ?
C8 C9 C10 120.5(9) . . ?
C11 C10 C9 116.2(10) . . ?
C11 C10 C14 123.1(9) . . ?
C9 C10 C14 120.7(9) . . ?
C12 C11 C10 125.5(10) . . ?
C12 C11 H11 117.2 . . ?
C10 C11 H11 117.2 . . ?
C11 C12 C13 116.0(9) . . ?
C11 C12 C18 123.3(9) . . ?
C13 C12 C18 120.6(10) . . ?
C8 C13 C12 121.6(10) . . ?
C8 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C16 C14 C10 112.3(9) . . ?
C16 C14 C17 107.2(9) . . ?
C10 C14 C17 110.9(9) . . ?
C16 C14 C15 110.4(9) . . ?
C10 C14 C15 108.6(9) . . ?
C17 C14 C15 107.2(9) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C21 C18 C12 110.9(9) . . ?
C21 C18 C20 107.8(10) . . ?
C12 C18 C20 112.8(11) . . ?
C21 C18 C19 109.6(12) . . ?
C12 C18 C19 107.0(10) . . ?
C20 C18 C19 108.7(11) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O52 C51 H51A 109.5 . . ?
O52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C51 O52 H52 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N1 C1 C2 -149.3(9) . . . . ?
C4 N1 C1 C2 83.9(11) . . . . ?
C3 O1 C2 C1 165.8(9) . . . . ?
N1 C1 C2 O1 178.9(8) . . . . ?
C2 O1 C3 C6 75.6(12) . . . 2_666 ?
C7 N1 C4 C5 78.0(12) . . . . ?
C1 N1 C4 C5 -154.9(9) . . . . ?
C6 O2 C5 C4 -179.0(9) . . . . ?
N1 C4 C5 O2 57.6(12) . . . . ?
C5 O2 C6 C3 158.6(9) . . . 2_666 ?
C1 N1 C7 C8 66.5(11) . . . . ?
C4 N1 C7 C8 -166.5(9) . . . . ?
N1 C7 C8 C13 -131.0(10) . . . . ?
N1 C7 C8 C9 49.7(12) . . . . ?
C13 C8 C9 O3 178.5(9) . . . . ?
C7 C8 C9 O3 -2.2(13) . . . . ?
C13 C8 C9 C10 -0.6(14) . . . . ?
C7 C8 C9 C10 178.7(9) . . . . ?
O3 C9 C10 C11 180.0(9) . . . . ?
C8 C9 C10 C11 -0.9(14) . . . . ?
O3 C9 C10 C14 -1.7(14) . . . . ?
C8 C9 C10 C14 177.4(9) . . . . ?
C9 C10 C11 C12 1.4(16) . . . . ?
C14 C10 C11 C12 -176.9(10) . . . . ?
C10 C11 C12 C13 -0.2(16) . . . . ?
C10 C11 C12 C18 178.0(10) . . . . ?
C9 C8 C13 C12 1.9(15) . . . . ?
C7 C8 C13 C12 -177.4(9) . . . . ?
C11 C12 C13 C8 -1.4(15) . . . . ?
C18 C12 C13 C8 -179.7(10) . . . . ?
C11 C10 C14 C16 -121.8(11) . . . . ?
C9 C10 C14 C16 60.1(13) . . . . ?
C11 C10 C14 C17 -1.8(15) . . . . ?
C9 C10 C14 C17 180.0(9) . . . . ?
C11 C10 C14 C15 115.8(11) . . . . ?
C9 C10 C14 C15 -62.4(12) . . . . ?
C11 C12 C18 C21 -126.9(12) . . . . ?
C13 C12 C18 C21 51.3(14) . . . . ?
C11 C12 C18 C20 -5.8(16) . . . . ?
C13 C12 C18 C20 172.4(10) . . . . ?
C11 C12 C18 C19 113.6(13) . . . . ?
C13 C12 C18 C19 -68.2(13) . . . . ?

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR JH015                                                  #
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#                                                                              #
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