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

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

data_6
_database_code_depnum_ccdc_archive 'CCDC 2314377'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL' 'ISCR CNRS Univ Rennes'
_audit_update_record             
;
2024-03-18 deposited with the CCDC.	2024-03-21 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 01 decembre 2020                                         #
#------------------------------------------------------------------------------#


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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C84 H84 B Ba F15 N3 O2 P [+ C6 H14]'
_chemical_formula_sum            'C90 H98 B Ba F15 N3 O2 P'
_chemical_formula_weight         1717.87
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND 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                   15.537(2)
_cell_length_b                   16.193(2)
_cell_length_c                   18.240(2)
_cell_angle_alpha                80.945(4)
_cell_angle_beta                 67.840(4)
_cell_angle_gamma                88.782(4)
_cell_volume                     4193.4(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9884
_cell_measurement_theta_min      2.1931
_cell_measurement_theta_max      27.2938
_cell_measurement_wavelength     0.710730


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

_diffrn_orient_matrix_UB_11      -0.0676498
_diffrn_orient_matrix_UB_21      -0.0078564
_diffrn_orient_matrix_UB_31      0.0141360
_diffrn_orient_matrix_UB_12      0.0107477
_diffrn_orient_matrix_UB_22      -0.0495160
_diffrn_orient_matrix_UB_32      0.0367457
_diffrn_orient_matrix_UB_13      0.0254178
_diffrn_orient_matrix_UB_23      0.0426885
_diffrn_orient_matrix_UB_33      0.0336083


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

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1772
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.575
_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  0.805
_exptl_absorpt_correction_T_max  0.918

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

# Software                   : BIS 2014.5.0.0/23-May-2014 && APEX2_2014.11-0   #
# Number of scans            :        3                                        #
# Total number of frames     :      570                                        #
# Total length of scans      :   570.00 (deg.)                                 #
# Rotation speed             :    90.00 sec./deg.                              #
# Total exposition time      :     14 h  15.0 min.                             #
#                                                                              #
#    Scan  Time(s)  Width  DX (mm)  Frames  Theta  Omega    Phi    Chi   T(K)  #
#..............................................................................#
#                                                                              #
#  1 Omega    90.0   1.00     35.0     105  14.94  14.55   0.00 305.26 150.00  #
#  2 Phi      90.0   1.00     35.0     360  14.94  10.40 360.00 337.00 150.00  #
#  3 Omega    90.0   1.00     35.0     105  14.94  14.55 120.00 305.26 150.00  #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'APEXII Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.39
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0672
_diffrn_reflns_av_r_equivalents  0.0593
_diffrn_reflns_number            59379
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.866
_diffrn_reflns_theta_max         27.625
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.984
_reflns_number_total             19189
_reflns_number_gt                14909
_reflns_threshold_expression     >2sigma(I)

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

Squeeze procedure was used to remove the contribution of disordered hexane
solvent molecule.
;

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

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019_2 (Sheldrick, 2019)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2024)'

#------------------------------------------------------------------------------#
#                            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)+(0.0745P)²+1.6242P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         19189
_refine_ls_number_parameters     1008
_refine_ls_number_restraints     53
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1354
_refine_ls_wR_factor_gt          0.1207
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.420
_refine_diff_density_min         -1.484
_refine_diff_density_rms         0.095

#------------------------------------------------------------------------------#
#               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'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 '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 0.85990(2) 0.63305(2) 0.75577(2) 0.02286(6) Uani 1 1 d . . . . .
P1 P 0.34451(6) 0.75092(6) 0.79811(5) 0.03230(19) Uani 1 1 d . . . . .
O1A O 1.00429(17) 0.55897(15) 0.79430(16) 0.0414(6) Uani 0.347(12) 1 d . . P A
1
C2A C 1.0098(3) 0.4765(3) 0.8349(3) 0.0578(12) Uani 0.347(12) 1 d . . P A 1
H2A1 H 1.041520 0.438893 0.795768 0.069 Uiso 0.347(12) 1 calc R U P A 1
H2A2 H 0.946897 0.452052 0.869282 0.069 Uiso 0.347(12) 1 calc R U P A 1
C3A C 1.0642(9) 0.4889(8) 0.8839(8) 0.051(4) Uani 0.347(12) 1 d . U P A 1
H3A1 H 1.096412 0.437570 0.894063 0.062 Uiso 0.347(12) 1 calc R U P A 1
H3A2 H 1.023762 0.504793 0.935826 0.062 Uiso 0.347(12) 1 calc R U P A 1
C4A C 1.1330(3) 0.5591(3) 0.8329(3) 0.0525(10) Uani 0.347(12) 1 d . . P A 1
H4A1 H 1.144734 0.596035 0.866837 0.063 Uiso 0.347(12) 1 calc R U P A 1
H4A2 H 1.192781 0.536696 0.800707 0.063 Uiso 0.347(12) 1 calc R U P A 1
C5A C 1.0893(2) 0.6060(2) 0.7796(2) 0.0395(8) Uani 0.347(12) 1 d . . P A 1
H5A1 H 1.075126 0.663215 0.792315 0.047 Uiso 0.347(12) 1 calc R U P A 1
H5A2 H 1.131594 0.610390 0.722607 0.047 Uiso 0.347(12) 1 calc R U P A 1
O1B O 1.00429(17) 0.55897(15) 0.79430(16) 0.0414(6) Uani 0.653(12) 1 d . . P A
2
C2B C 1.0098(3) 0.4765(3) 0.8349(3) 0.0578(12) Uani 0.653(12) 1 d . . P A 2
H2B1 H 0.997810 0.433421 0.806453 0.069 Uiso 0.653(12) 1 calc R U P A 2
H2B2 H 0.963080 0.467883 0.890498 0.069 Uiso 0.653(12) 1 calc R U P A 2
C3B C 1.1055(5) 0.4704(4) 0.8349(4) 0.049(2) Uani 0.653(12) 1 d . U P A 2
H3B1 H 1.147977 0.447957 0.787279 0.059 Uiso 0.653(12) 1 calc R U P A 2
H3B2 H 1.105521 0.434068 0.883963 0.059 Uiso 0.653(12) 1 calc R U P A 2
C4B C 1.1330(3) 0.5591(3) 0.8329(3) 0.0525(10) Uani 0.653(12) 1 d . . P A 2
H4B1 H 1.107815 0.575025 0.887059 0.063 Uiso 0.653(12) 1 calc R U P A 2
H4B2 H 1.201473 0.568424 0.809831 0.063 Uiso 0.653(12) 1 calc R U P A 2
C5B C 1.0893(2) 0.6060(2) 0.7796(2) 0.0395(8) Uani 0.653(12) 1 d . . P A 2
H5B1 H 1.075126 0.663215 0.792315 0.047 Uiso 0.653(12) 1 calc R U P A 2
H5B2 H 1.131594 0.610390 0.722607 0.047 Uiso 0.653(12) 1 calc R U P A 2
N11 N 0.98692(16) 0.68733(15) 0.59959(15) 0.0236(5) Uani 1 1 d . . . . .
C12 C 1.0844(2) 0.69214(19) 0.58773(18) 0.0259(6) Uani 1 1 d . . . . .
C13 C 1.1366(2) 0.6220(2) 0.56698(19) 0.0287(7) Uani 1 1 d . . . . .
C14 C 1.2305(2) 0.6252(2) 0.5541(2) 0.0392(8) Uani 1 1 d . . . . .
H14 H 1.267215 0.578622 0.538499 0.047 Uiso 1 1 calc R U . . .
C15 C 1.2709(3) 0.6955(3) 0.5639(3) 0.0500(10) Uani 1 1 d . . . . .
H15 H 1.335236 0.697056 0.554954 0.060 Uiso 1 1 calc R U . . .
C16 C 1.2189(2) 0.7630(2) 0.5863(2) 0.0438(9) Uani 1 1 d . . . . .
H16 H 1.247577 0.810563 0.593567 0.053 Uiso 1 1 calc R U . . .
C17 C 1.1242(2) 0.7636(2) 0.5988(2) 0.0308(7) Uani 1 1 d . . . . .
C18 C 1.0948(2) 0.5441(2) 0.5543(2) 0.0307(7) Uani 1 1 d . . . . .
H18 H 1.025792 0.543641 0.583038 0.037 Uiso 1 1 calc R U . . .
C19 C 1.1304(3) 0.4631(2) 0.5875(3) 0.0519(10) Uani 1 1 d . . . . .
H19A H 1.197689 0.461371 0.558679 0.078 Uiso 1 1 calc R U . . .
H19B H 1.099350 0.414695 0.580384 0.078 Uiso 1 1 calc R U . . .
H19C H 1.116698 0.461743 0.644763 0.078 Uiso 1 1 calc R U . . .
C20 C 1.1160(3) 0.5467(3) 0.4649(2) 0.0448(9) Uani 1 1 d . . . . .
H20A H 1.085128 0.593884 0.445878 0.067 Uiso 1 1 calc R U . . .
H20B H 1.093163 0.494368 0.456741 0.067 Uiso 1 1 calc R U . . .
H20C H 1.183357 0.553698 0.434903 0.067 Uiso 1 1 calc R U . . .
C21 C 1.0710(2) 0.8413(2) 0.6205(2) 0.0333(7) Uani 1 1 d . . . . .
H21 H 1.004490 0.829252 0.629713 0.040 Uiso 1 1 calc R U . . .
C22 C 1.0741(3) 0.8652(2) 0.6978(2) 0.0417(9) Uani 1 1 d . . . . .
H22A H 1.049800 0.817937 0.741667 0.063 Uiso 1 1 calc R U . . .
H22B H 1.035917 0.913708 0.711489 0.063 Uiso 1 1 calc R U . . .
H22C H 1.138464 0.879268 0.689519 0.063 Uiso 1 1 calc R U . . .
C23 C 1.1083(3) 0.9146(2) 0.5513(2) 0.0471(9) Uani 1 1 d . . . . .
H23A H 1.172915 0.928672 0.542200 0.071 Uiso 1 1 calc R U . . .
H23B H 1.070347 0.963207 0.564864 0.071 Uiso 1 1 calc R U . . .
H23C H 1.105461 0.898765 0.502515 0.071 Uiso 1 1 calc R U . . .
C24 C 0.9660(2) 0.72558(18) 0.54149(18) 0.0240(6) Uani 1 1 d . . . . .
H24 H 1.014407 0.759157 0.499331 0.029 Uiso 1 1 calc R U . . .
C25 C 0.8769(2) 0.72335(18) 0.53295(17) 0.0230(6) Uani 1 1 d . . . . .
C26 C 0.8728(2) 0.77420(18) 0.46442(18) 0.0248(6) Uani 1 1 d . . . . .
H26 H 0.924096 0.812068 0.433314 0.030 Uiso 1 1 calc R U . . .
C27 C 0.7986(2) 0.77295(19) 0.43882(18) 0.0271(6) Uani 1 1 d . . . . .
C28 C 0.7255(2) 0.71570(19) 0.48432(18) 0.0267(6) Uani 1 1 d . . . . .
H28 H 0.674864 0.711119 0.467813 0.032 Uiso 1 1 calc R U . . .
C29 C 0.7249(2) 0.66533(18) 0.55310(17) 0.0230(6) Uani 1 1 d . . . . .
C30 C 0.79921(19) 0.66907(17) 0.58068(16) 0.0202(6) Uani 1 1 d . . . . .
N31 N 0.78377(16) 0.61418(14) 0.65080(14) 0.0209(5) Uani 1 1 d . . . . .
C32 C 0.7976(2) 0.8306(2) 0.3642(2) 0.0399(8) Uani 1 1 d . . . . .
C33A C 0.8858(4) 0.8873(4) 0.3216(4) 0.0405(15) Uani 0.628(7) 1 d . U P B 1
H33A H 0.940525 0.852820 0.308530 0.061 Uiso 0.628(7) 1 calc R U P B 1
H33B H 0.883741 0.919527 0.272146 0.061 Uiso 0.628(7) 1 calc R U P B 1
H33C H 0.889436 0.925694 0.356921 0.061 Uiso 0.628(7) 1 calc R U P B 1
C34A C 0.8028(6) 0.7676(5) 0.3037(5) 0.066(2) Uani 0.628(7) 1 d . U P B 1
H34A H 0.859926 0.736485 0.293077 0.099 Uiso 0.628(7) 1 calc R U P B 1
H34B H 0.748746 0.728206 0.327651 0.099 Uiso 0.628(7) 1 calc R U P B 1
H34C H 0.802882 0.799262 0.253265 0.099 Uiso 0.628(7) 1 calc R U P B 1
C35A C 0.7140(6) 0.8811(6) 0.3846(6) 0.083(3) Uani 0.628(7) 1 d . U P B 1
H35A H 0.714500 0.917599 0.336187 0.125 Uiso 0.628(7) 1 calc R U P B 1
H35B H 0.658185 0.843780 0.406732 0.125 Uiso 0.628(7) 1 calc R U P B 1
H35C H 0.713691 0.915307 0.424480 0.125 Uiso 0.628(7) 1 calc R U P B 1
C33B C 0.8757(10) 0.8323(10) 0.2919(9) 0.082(5) Uani 0.372(7) 1 d . U P B 2
H33D H 0.866085 0.871517 0.249195 0.123 Uiso 0.372(7) 1 calc R U P B 2
H33E H 0.931427 0.850307 0.299099 0.123 Uiso 0.372(7) 1 calc R U P B 2
H33F H 0.883832 0.776148 0.277163 0.123 Uiso 0.372(7) 1 calc R U P B 2
C34B C 0.7061(7) 0.8275(7) 0.3498(7) 0.050(3) Uani 0.372(7) 1 d . U P B 2
H34D H 0.653156 0.826458 0.400791 0.074 Uiso 0.372(7) 1 calc R U P B 2
H34E H 0.704112 0.877158 0.312104 0.074 Uiso 0.372(7) 1 calc R U P B 2
H34F H 0.702951 0.777046 0.327380 0.074 Uiso 0.372(7) 1 calc R U P B 2
C35B C 0.7819(12) 0.9255(10) 0.3872(10) 0.090(5) Uani 0.372(7) 1 d . U P B 2
H35D H 0.727760 0.924375 0.437366 0.135 Uiso 0.372(7) 1 calc R U P B 2
H35E H 0.837262 0.945366 0.393848 0.135 Uiso 0.372(7) 1 calc R U P B 2
H35F H 0.771372 0.963231 0.344092 0.135 Uiso 0.372(7) 1 calc R U P B 2
C36 C 0.6614(2) 0.60015(18) 0.60901(17) 0.0230(6) Uani 1 1 d . . . . .
C37 C 0.5798(2) 0.56366(19) 0.61164(18) 0.0253(6) Uani 1 1 d . . . . .
H37 H 0.556093 0.583561 0.571436 0.030 Uiso 1 1 calc R U . . .
C38 C 0.5324(2) 0.49807(19) 0.67271(19) 0.0270(6) Uani 1 1 d . . . . .
C39 C 0.5700(2) 0.47165(18) 0.72992(19) 0.0258(6) Uani 1 1 d . . . . .
H39 H 0.538157 0.427256 0.771820 0.031 Uiso 1 1 calc R U . . .
C40 C 0.6524(2) 0.50644(18) 0.72989(17) 0.0222(6) Uani 1 1 d . . . . .
C41 C 0.70007(19) 0.57206(17) 0.66732(17) 0.0210(6) Uani 1 1 d . . . . .
C42 C 0.4457(2) 0.4526(2) 0.6728(2) 0.0351(8) Uani 1 1 d . . . . .
C43 C 0.4784(3) 0.3956(3) 0.6093(3) 0.0777(16) Uani 1 1 d . . . . .
H43A H 0.515585 0.351642 0.624662 0.117 Uiso 1 1 calc R U . . .
H43B H 0.516403 0.428557 0.557491 0.117 Uiso 1 1 calc R U . . .
H43C H 0.424302 0.370006 0.604990 0.117 Uiso 1 1 calc R U . . .
C44 C 0.3813(3) 0.5157(3) 0.6524(4) 0.0775(17) Uani 1 1 d . . . . .
H44A H 0.326774 0.486215 0.652635 0.116 Uiso 1 1 calc R U . . .
H44B H 0.414296 0.548332 0.599154 0.116 Uiso 1 1 calc R U . . .
H44C H 0.361240 0.553388 0.692376 0.116 Uiso 1 1 calc R U . . .
C45 C 0.3904(3) 0.4002(3) 0.7538(3) 0.0707(15) Uani 1 1 d . . . . .
H45A H 0.371315 0.436157 0.795252 0.106 Uiso 1 1 calc R U . . .
H45B H 0.429184 0.356300 0.766693 0.106 Uiso 1 1 calc R U . . .
H45C H 0.335085 0.374509 0.751563 0.106 Uiso 1 1 calc R U . . .
C46 C 0.6844(2) 0.46424(18) 0.79033(17) 0.0235(6) Uani 1 1 d . . . . .
H46 H 0.647877 0.416581 0.824106 0.028 Uiso 1 1 calc R U . . .
N47 N 0.75602(17) 0.48328(15) 0.80385(14) 0.0222(5) Uani 1 1 d . . . . .
C48 C 0.7792(2) 0.42050(18) 0.85774(18) 0.0242(6) Uani 1 1 d . . . . .
C49 C 0.7601(2) 0.4324(2) 0.93676(19) 0.0294(7) Uani 1 1 d . . . . .
C50 C 0.7837(2) 0.3686(2) 0.9864(2) 0.0370(8) Uani 1 1 d . . . . .
H50 H 0.770896 0.374520 1.040520 0.044 Uiso 1 1 calc R U . . .
C51 C 0.8251(3) 0.2975(2) 0.9588(2) 0.0402(8) Uani 1 1 d . . . . .
H51 H 0.840009 0.254923 0.993764 0.048 Uiso 1 1 calc R U . . .
C52 C 0.8447(2) 0.2885(2) 0.8805(2) 0.0373(8) Uani 1 1 d . . . . .
H52 H 0.873633 0.239474 0.861931 0.045 Uiso 1 1 calc R U . . .
C53 C 0.8233(2) 0.34941(19) 0.82781(19) 0.0287(7) Uani 1 1 d . . . . .
C54 C 0.7124(2) 0.5091(2) 0.9690(2) 0.0331(7) Uani 1 1 d . . . . .
H54 H 0.715414 0.551816 0.921984 0.040 Uiso 1 1 calc R U . . .
C55 C 0.6111(3) 0.4884(3) 1.0200(4) 0.0813(17) Uani 1 1 d . . . . .
H55A H 0.580487 0.467735 0.987855 0.122 Uiso 1 1 calc R U . . .
H55B H 0.581077 0.538785 1.039546 0.122 Uiso 1 1 calc R U . . .
H55C H 0.605842 0.445157 1.065766 0.122 Uiso 1 1 calc R U . . .
C56 C 0.7603(3) 0.5479(3) 1.0149(3) 0.0552(11) Uani 1 1 d . . . . .
H56A H 0.754097 0.509096 1.063813 0.083 Uiso 1 1 calc R U . . .
H56B H 0.731275 0.600411 1.029319 0.083 Uiso 1 1 calc R U . . .
H56C H 0.826310 0.559122 0.981302 0.083 Uiso 1 1 calc R U . . .
C57 C 0.8494(2) 0.3396(2) 0.7407(2) 0.0334(7) Uani 1 1 d . . . . .
H57 H 0.852978 0.396780 0.709162 0.040 Uiso 1 1 calc R U . . .
C58 C 0.9442(3) 0.3020(2) 0.7060(2) 0.0473(10) Uani 1 1 d . . . . .
H58A H 0.990844 0.334629 0.714732 0.071 Uiso 1 1 calc R U . . .
H58B H 0.961460 0.303012 0.648305 0.071 Uiso 1 1 calc R U . . .
H58C H 0.941317 0.243987 0.732566 0.071 Uiso 1 1 calc R U . . .
C59 C 0.7767(3) 0.2868(2) 0.7284(2) 0.0432(9) Uani 1 1 d . . . . .
H59A H 0.766743 0.232259 0.763127 0.065 Uiso 1 1 calc R U . . .
H59B H 0.798931 0.278527 0.672203 0.065 Uiso 1 1 calc R U . . .
H59C H 0.718027 0.315689 0.741888 0.065 Uiso 1 1 calc R U . . .
O61 O 0.72282(14) 0.72603(13) 0.85243(12) 0.0263(5) Uani 1 1 d . . . . .
B62 B 0.7249(2) 0.8033(2) 0.8867(2) 0.0255(7) Uani 1 1 d . . . . .
C63 C 0.7840(2) 0.88196(19) 0.81601(19) 0.0267(6) Uani 1 1 d . . . . .
C64 C 0.7974(2) 0.9591(2) 0.8362(2) 0.0325(7) Uani 1 1 d . . . . .
C65 C 0.8410(2) 1.0287(2) 0.7820(2) 0.0378(8) Uani 1 1 d . . . . .
C66 C 0.8730(2) 1.0252(2) 0.7010(2) 0.0407(9) Uani 1 1 d . . . . .
C67 C 0.8640(2) 0.9512(2) 0.6768(2) 0.0353(8) Uani 1 1 d . . . . .
C68 C 0.8234(2) 0.88173(19) 0.73378(19) 0.0287(7) Uani 1 1 d . . . . .
F69 F 0.76326(15) 0.96764(12) 0.91442(12) 0.0423(5) Uani 1 1 d . . . . .
F70 F 0.85130(16) 1.09993(12) 0.80716(15) 0.0575(6) Uani 1 1 d . . . . .
F71 F 0.91330(16) 1.09342(13) 0.64683(14) 0.0554(6) Uani 1 1 d . . . . .
F72 F 0.89487(15) 0.94573(14) 0.59814(12) 0.0468(5) Uani 1 1 d . . . . .
F73 F 0.82405(13) 0.81019(11) 0.70294(10) 0.0344(4) Uani 1 1 d . . . . .
C74 C 0.6158(2) 0.82705(19) 0.93740(18) 0.0270(7) Uani 1 1 d . . . . .
C75 C 0.5610(2) 0.7715(2) 1.0043(2) 0.0358(8) Uani 1 1 d . . . . .
C76 C 0.4706(3) 0.7833(2) 1.0519(2) 0.0457(10) Uani 1 1 d . . . . .
C77 C 0.4279(2) 0.8543(2) 1.0328(2) 0.0417(9) Uani 1 1 d . . . . .
C78 C 0.4775(2) 0.9110(2) 0.9665(2) 0.0356(8) Uani 1 1 d . . . . .
C79 C 0.5689(2) 0.8966(2) 0.92096(19) 0.0304(7) Uani 1 1 d . . . . .
F80 F 0.59823(15) 0.70096(12) 1.02787(12) 0.0462(5) Uani 1 1 d . . . . .
F81 F 0.42354(18) 0.72663(15) 1.11604(16) 0.0764(9) Uani 1 1 d . . . . .
F82 F 0.33970(15) 0.86735(16) 1.07774(16) 0.0677(8) Uani 1 1 d . . . . .
F83 F 0.43790(14) 0.98119(13) 0.94654(14) 0.0477(5) Uani 1 1 d . . . . .
F84 F 0.61085(14) 0.95615(12) 0.85635(12) 0.0411(5) Uani 1 1 d . . . . .
C85 C 0.7826(2) 0.78625(19) 0.94785(19) 0.0282(7) Uani 1 1 d . . . . .
C86 C 0.7564(3) 0.8105(3) 1.0232(2) 0.0441(9) Uani 1 1 d . . . . .
C87 C 0.8080(3) 0.7971(3) 1.0702(2) 0.0598(12) Uani 1 1 d . . . . .
C88 C 0.8903(3) 0.7577(3) 1.0452(2) 0.0554(11) Uani 1 1 d . . . . .
C89 C 0.9210(2) 0.7335(2) 0.9710(2) 0.0391(8) Uani 1 1 d . . . . .
C90 C 0.8673(2) 0.7493(2) 0.92580(19) 0.0307(7) Uani 1 1 d . . . . .
F91 F 0.67757(16) 0.85089(17) 1.05455(13) 0.0607(7) Uani 1 1 d . . . . .
F92 F 0.7776(2) 0.8226(3) 1.14214(17) 0.1072(13) Uani 1 1 d . . . . .
F93 F 0.9412(2) 0.7440(2) 1.09067(16) 0.0810(9) Uani 1 1 d . . . . .
F94 F 1.00165(15) 0.69473(16) 0.94394(14) 0.0554(6) Uani 1 1 d . . . . .
F95 F 0.90481(12) 0.72586(13) 0.85122(11) 0.0384(5) Uani 1 1 d . . . . .
C96A C 0.6576(3) 0.7313(3) 0.8092(3) 0.0289(5) Uani 0.714(4) 1 d D . P C 1
H96A H 0.692032 0.721529 0.753544 0.035 Uiso 0.714(4) 1 calc R U P C 1
H96B H 0.633693 0.788435 0.806698 0.035 Uiso 0.714(4) 1 calc R U P C 1
C97A C 0.5760(3) 0.6681(3) 0.8497(3) 0.0289(5) Uani 0.714(4) 1 d D . P C 1
H97A H 0.543966 0.674922 0.906595 0.035 Uiso 0.714(4) 1 calc R U P C 1
H97B H 0.599147 0.610683 0.848354 0.035 Uiso 0.714(4) 1 calc R U P C 1
C98A C 0.5071(3) 0.6801(3) 0.8074(3) 0.0289(5) Uani 0.714(4) 1 d D . P C 1
H98A H 0.542412 0.692186 0.748706 0.035 Uiso 0.714(4) 1 calc R U P C 1
H98B H 0.470045 0.627267 0.819201 0.035 Uiso 0.714(4) 1 calc R U P C 1
C99A C 0.4413(3) 0.7503(3) 0.8322(3) 0.0289(5) Uani 0.714(4) 1 d D . P C 1
H99A H 0.476839 0.804573 0.810179 0.035 Uiso 0.714(4) 1 calc R U P C 1
H99B H 0.415966 0.744824 0.891431 0.035 Uiso 0.714(4) 1 calc R U P C 1
C96B C 0.6451(8) 0.6927(7) 0.8452(7) 0.0289(5) Uani 0.286(4) 1 d D . P C 2
H96C H 0.589887 0.692448 0.895346 0.035 Uiso 0.286(4) 1 calc R U P C 2
H96D H 0.655546 0.634415 0.834739 0.035 Uiso 0.286(4) 1 calc R U P C 2
C97B C 0.6296(7) 0.7472(7) 0.7755(6) 0.0289(5) Uani 0.286(4) 1 d D . P C 2
H97C H 0.681374 0.740520 0.724804 0.035 Uiso 0.286(4) 1 calc R U P C 2
H97D H 0.630430 0.806629 0.782185 0.035 Uiso 0.286(4) 1 calc R U P C 2
C98B C 0.5370(7) 0.7252(7) 0.7692(7) 0.0289(5) Uani 0.286(4) 1 d D . P C 2
H98C H 0.544906 0.735779 0.712042 0.035 Uiso 0.286(4) 1 calc R U P C 2
H98D H 0.521734 0.664741 0.789100 0.035 Uiso 0.286(4) 1 calc R U P C 2
C99B C 0.4556(8) 0.7746(8) 0.8162(8) 0.0289(5) Uani 0.286(4) 1 d D . P C 2
H99C H 0.472321 0.835248 0.799804 0.035 Uiso 0.286(4) 1 calc R U P C 2
H99D H 0.443268 0.760153 0.874187 0.035 Uiso 0.286(4) 1 calc R U P C 2
C100 C 0.3925(2) 0.8036(2) 0.6933(2) 0.0304(7) Uani 1 1 d . . . . .
C101 C 0.4451(2) 0.7557(2) 0.6354(2) 0.0386(8) Uani 1 1 d . . . . .
H101 H 0.456190 0.699175 0.651865 0.046 Uiso 1 1 calc R U . . .
C102 C 0.4809(3) 0.7892(3) 0.5550(2) 0.0492(10) Uani 1 1 d . . . . .
H102 H 0.517668 0.756110 0.516792 0.059 Uiso 1 1 calc R U . . .
C103 C 0.4638(3) 0.8703(3) 0.5298(2) 0.0524(11) Uani 1 1 d . . . . .
H103 H 0.488009 0.893305 0.474402 0.063 Uiso 1 1 calc R U . . .
C104 C 0.4111(3) 0.9174(3) 0.5858(3) 0.0524(10) Uani 1 1 d . . . . .
H104 H 0.398329 0.973143 0.568762 0.063 Uiso 1 1 calc R U . . .
C105 C 0.3764(2) 0.8849(2) 0.6668(2) 0.0398(8) Uani 1 1 d . . . . .
H105 H 0.341119 0.919021 0.704641 0.048 Uiso 1 1 calc R U . . .
C106 C 0.2703(2) 0.8313(2) 0.8463(2) 0.0373(8) Uani 1 1 d . . . . .
C107 C 0.1800(2) 0.8329(3) 0.8479(2) 0.0440(9) Uani 1 1 d . . . . .
H107 H 0.159707 0.792223 0.824905 0.053 Uiso 1 1 calc R U . . .
C108 C 0.1196(3) 0.8917(3) 0.8818(3) 0.0637(13) Uani 1 1 d . . . . .
H108 H 0.058888 0.892191 0.880834 0.076 Uiso 1 1 calc R U . . .
C109 C 0.1460(3) 0.9495(4) 0.9169(3) 0.0803(17) Uani 1 1 d . . . . .
H109 H 0.104281 0.990526 0.940007 0.096 Uiso 1 1 calc R U . . .
C110 C 0.2340(4) 0.9475(4) 0.9183(4) 0.089(2) Uani 1 1 d . . . . .
H110 H 0.252150 0.985983 0.944643 0.107 Uiso 1 1 calc R U . . .
C111 C 0.2955(3) 0.8908(3) 0.8822(3) 0.0639(14) Uani 1 1 d . . . . .
H111 H 0.356853 0.892219 0.881687 0.077 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 N31 2.658(2) . ?
Ba1 F95 2.7497(17) . ?
Ba1 N47 2.772(2) . ?
Ba1 O1B 2.788(2) . ?
Ba1 O1A 2.788(2) . ?
Ba1 O61 2.789(2) . ?
Ba1 N11 2.798(2) . ?
Ba1 F73 2.9889(19) . ?
P1 C106 1.825(4) . ?
P1 C99A 1.831(5) . ?
P1 C100 1.837(3) . ?
P1 C99B 1.933(13) . ?
O1A C2A 1.439(5) . ?
O1A C5A 1.452(4) . ?
C2A C3A 1.480(13) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C3A C4A 1.506(13) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A C5A 1.493(5) . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
C5A H5A1 0.9900 . ?
C5A H5A2 0.9900 . ?
O1B C2B 1.439(5) . ?
O1B C5B 1.452(4) . ?
C2B C3B 1.489(7) . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
C3B C4B 1.499(7) . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
C4B C5B 1.493(5) . ?
C4B H4B1 0.9900 . ?
C4B H4B2 0.9900 . ?
C5B H5B1 0.9900 . ?
C5B H5B2 0.9900 . ?
N11 C24 1.287(4) . ?
N11 C12 1.450(4) . ?
C12 C13 1.399(4) . ?
C12 C17 1.401(4) . ?
C13 C14 1.389(4) . ?
C13 C18 1.518(4) . ?
C14 C15 1.378(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.367(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.400(4) . ?
C16 H16 0.9500 . ?
C17 C21 1.512(5) . ?
C18 C20 1.531(5) . ?
C18 C19 1.537(5) . ?
C18 H18 1.0000 . ?
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 C23 1.530(5) . ?
C21 C22 1.539(5) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.451(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.406(4) . ?
C25 C30 1.414(4) . ?
C26 C27 1.400(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(4) . ?
C27 C32 1.530(4) . ?
C28 C29 1.382(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.429(4) . ?
C29 C36 1.440(4) . ?
C30 N31 1.380(4) . ?
N31 C41 1.387(4) . ?
C32 C33B 1.413(15) . ?
C32 C35A 1.477(9) . ?
C32 C33A 1.532(7) . ?
C32 C34B 1.544(11) . ?
C32 C34A 1.598(9) . ?
C32 C35B 1.644(16) . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36 C37 1.391(4) . ?
C36 C41 1.420(4) . ?
C37 C38 1.398(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.386(4) . ?
C38 C42 1.548(4) . ?
C39 C40 1.410(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.412(4) . ?
C40 C46 1.446(4) . ?
C42 C44 1.517(5) . ?
C42 C45 1.523(5) . ?
C42 C43 1.524(6) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 N47 1.280(4) . ?
C46 H46 0.9500 . ?
N47 C48 1.438(4) . ?
C48 C49 1.402(4) . ?
C48 C53 1.405(4) . ?
C49 C50 1.400(4) . ?
C49 C54 1.517(4) . ?
C50 C51 1.378(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.374(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.391(4) . ?
C52 H52 0.9500 . ?
C53 C57 1.519(5) . ?
C54 C55 1.509(5) . ?
C54 C56 1.518(5) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.524(5) . ?
C57 C59 1.534(5) . ?
C57 H57 1.0000 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
O61 C96B 1.392(11) . ?
O61 B62 1.491(4) . ?
O61 C96A 1.494(5) . ?
B62 C63 1.663(5) . ?
B62 C85 1.664(5) . ?
B62 C74 1.667(5) . ?
C63 C68 1.390(4) . ?
C63 C64 1.398(4) . ?
C64 F69 1.350(4) . ?
C64 C65 1.372(5) . ?
C65 F70 1.340(4) . ?
C65 C66 1.381(5) . ?
C66 F71 1.344(4) . ?
C66 C67 1.366(5) . ?
C67 F72 1.348(4) . ?
C67 C68 1.383(5) . ?
C68 F73 1.363(3) . ?
C74 C79 1.384(4) . ?
C74 C75 1.388(4) . ?
C75 F80 1.352(4) . ?
C75 C76 1.373(5) . ?
C76 F81 1.338(4) . ?
C76 C77 1.379(5) . ?
C77 F82 1.338(4) . ?
C77 C78 1.370(5) . ?
C78 F83 1.346(4) . ?
C78 C79 1.385(5) . ?
C79 F84 1.354(4) . ?
C85 C90 1.377(4) . ?
C85 C86 1.397(5) . ?
C86 F91 1.345(4) . ?
C86 C87 1.371(5) . ?
C87 F92 1.346(4) . ?
C87 C88 1.365(6) . ?
C88 F93 1.338(4) . ?
C88 C89 1.374(5) . ?
C89 F94 1.344(4) . ?
C89 C90 1.372(5) . ?
C90 F95 1.374(3) . ?
C96A C97A 1.521(6) . ?
C96A H96A 0.9900 . ?
C96A H96B 0.9900 . ?
C97A C98A 1.533(6) . ?
C97A H97A 0.9900 . ?
C97A H97B 0.9900 . ?
C98A C99A 1.518(6) . ?
C98A H98A 0.9900 . ?
C98A H98B 0.9900 . ?
C99A H99A 0.9900 . ?
C99A H99B 0.9900 . ?
C96B C97B 1.524(12) . ?
C96B H96C 0.9900 . ?
C96B H96D 0.9900 . ?
C97B C98B 1.538(12) . ?
C97B H97C 0.9900 . ?
C97B H97D 0.9900 . ?
C98B C99B 1.526(13) . ?
C98B H98C 0.9900 . ?
C98B H98D 0.9900 . ?
C99B H99C 0.9900 . ?
C99B H99D 0.9900 . ?
C100 C105 1.382(5) . ?
C100 C101 1.401(5) . ?
C101 C102 1.380(5) . ?
C101 H101 0.9500 . ?
C102 C103 1.376(6) . ?
C102 H102 0.9500 . ?
C103 C104 1.373(6) . ?
C103 H103 0.9500 . ?
C104 C105 1.384(5) . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
C106 C111 1.384(5) . ?
C106 C107 1.393(5) . ?
C107 C108 1.371(6) . ?
C107 H107 0.9500 . ?
C108 C109 1.362(7) . ?
C108 H108 0.9500 . ?
C109 C110 1.377(7) . ?
C109 H109 0.9500 . ?
C110 C111 1.368(6) . ?
C110 H110 0.9500 . ?
C111 H111 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N31 Ba1 F95 152.40(7) . . ?
N31 Ba1 N47 70.12(7) . . ?
F95 Ba1 N47 127.28(6) . . ?
N31 Ba1 O1B 134.80(7) . . ?
F95 Ba1 O1B 70.69(7) . . ?
N47 Ba1 O1B 92.14(7) . . ?
N31 Ba1 O1A 134.80(7) . . ?
F95 Ba1 O1A 70.69(7) . . ?
N47 Ba1 O1A 92.14(7) . . ?
N31 Ba1 O61 98.75(7) . . ?
F95 Ba1 O61 61.19(6) . . ?
N47 Ba1 O61 96.33(7) . . ?
O1B Ba1 O61 124.97(7) . . ?
O1A Ba1 O61 124.97(7) . . ?
N31 Ba1 N11 70.07(7) . . ?
F95 Ba1 N11 105.63(6) . . ?
N47 Ba1 N11 124.13(7) . . ?
O1B Ba1 N11 89.19(7) . . ?
O1A Ba1 N11 89.19(7) . . ?
O61 Ba1 N11 127.13(7) . . ?
N31 Ba1 F73 78.58(6) . . ?
F95 Ba1 F73 74.42(6) . . ?
N47 Ba1 F73 134.49(6) . . ?
O1B Ba1 F73 132.97(6) . . ?
O1A Ba1 F73 132.97(6) . . ?
O61 Ba1 F73 56.26(6) . . ?
N11 Ba1 F73 70.88(6) . . ?
C106 P1 C99A 103.91(19) . . ?
C106 P1 C100 100.77(16) . . ?
C99A P1 C100 105.03(19) . . ?
C106 P1 C99B 100.0(4) . . ?
C100 P1 C99B 93.3(4) . . ?
C2A O1A C5A 107.7(3) . . ?
C2A O1A Ba1 130.5(2) . . ?
C5A O1A Ba1 121.6(2) . . ?
O1A C2A C3A 104.7(6) . . ?
O1A C2A H2A1 110.8 . . ?
C3A C2A H2A1 110.8 . . ?
O1A C2A H2A2 110.8 . . ?
C3A C2A H2A2 110.8 . . ?
H2A1 C2A H2A2 108.9 . . ?
C2A C3A C4A 103.5(8) . . ?
C2A C3A H3A1 111.1 . . ?
C4A C3A H3A1 111.1 . . ?
C2A C3A H3A2 111.1 . . ?
C4A C3A H3A2 111.1 . . ?
H3A1 C3A H3A2 109.0 . . ?
C5A C4A C3A 105.6(5) . . ?
C5A C4A H4A1 110.6 . . ?
C3A C4A H4A1 110.6 . . ?
C5A C4A H4A2 110.6 . . ?
C3A C4A H4A2 110.6 . . ?
H4A1 C4A H4A2 108.8 . . ?
O1A C5A C4A 106.4(3) . . ?
O1A C5A H5A1 110.5 . . ?
C4A C5A H5A1 110.5 . . ?
O1A C5A H5A2 110.5 . . ?
C4A C5A H5A2 110.5 . . ?
H5A1 C5A H5A2 108.6 . . ?
C2B O1B C5B 107.7(3) . . ?
C2B O1B Ba1 130.5(2) . . ?
C5B O1B Ba1 121.6(2) . . ?
O1B C2B C3B 106.8(4) . . ?
O1B C2B H2B1 110.4 . . ?
C3B C2B H2B1 110.4 . . ?
O1B C2B H2B2 110.4 . . ?
C3B C2B H2B2 110.4 . . ?
H2B1 C2B H2B2 108.6 . . ?
C2B C3B C4B 103.5(5) . . ?
C2B C3B H3B1 111.1 . . ?
C4B C3B H3B1 111.1 . . ?
C2B C3B H3B2 111.1 . . ?
C4B C3B H3B2 111.1 . . ?
H3B1 C3B H3B2 109.0 . . ?
C5B C4B C3B 101.6(4) . . ?
C5B C4B H4B1 111.4 . . ?
C3B C4B H4B1 111.4 . . ?
C5B C4B H4B2 111.4 . . ?
C3B C4B H4B2 111.4 . . ?
H4B1 C4B H4B2 109.3 . . ?
O1B C5B C4B 106.4(3) . . ?
O1B C5B H5B1 110.5 . . ?
C4B C5B H5B1 110.5 . . ?
O1B C5B H5B2 110.5 . . ?
C4B C5B H5B2 110.5 . . ?
H5B1 C5B H5B2 108.6 . . ?
C24 N11 C12 115.7(2) . . ?
C24 N11 Ba1 125.22(19) . . ?
C12 N11 Ba1 117.18(17) . . ?
C13 C12 C17 121.3(3) . . ?
C13 C12 N11 117.5(3) . . ?
C17 C12 N11 121.1(3) . . ?
C14 C13 C12 118.8(3) . . ?
C14 C13 C18 119.1(3) . . ?
C12 C13 C18 122.0(3) . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 121.6(3) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C16 C17 C12 117.4(3) . . ?
C16 C17 C21 119.3(3) . . ?
C12 C17 C21 123.2(3) . . ?
C13 C18 C20 109.9(3) . . ?
C13 C18 C19 112.4(3) . . ?
C20 C18 C19 109.8(3) . . ?
C13 C18 H18 108.2 . . ?
C20 C18 H18 108.2 . . ?
C19 C18 H18 108.2 . . ?
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 . . ?
C17 C21 C23 110.6(3) . . ?
C17 C21 C22 111.9(3) . . ?
C23 C21 C22 110.2(3) . . ?
C17 C21 H21 108.0 . . ?
C23 C21 H21 108.0 . . ?
C22 C21 H21 108.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N11 C24 C25 127.5(3) . . ?
N11 C24 H24 116.2 . . ?
C25 C24 H24 116.2 . . ?
C26 C25 C30 117.6(3) . . ?
C26 C25 C24 115.3(3) . . ?
C30 C25 C24 126.7(3) . . ?
C27 C26 C25 124.6(3) . . ?
C27 C26 H26 117.7 . . ?
C25 C26 H26 117.7 . . ?
C28 C27 C26 116.6(3) . . ?
C28 C27 C32 121.2(3) . . ?
C26 C27 C32 122.2(3) . . ?
C29 C28 C27 121.3(3) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C29 C30 121.9(3) . . ?
C28 C29 C36 133.0(3) . . ?
C30 C29 C36 105.0(2) . . ?
N31 C30 C25 129.9(3) . . ?
N31 C30 C29 112.2(2) . . ?
C25 C30 C29 117.9(3) . . ?
C30 N31 C41 105.1(2) . . ?
C30 N31 Ba1 124.18(17) . . ?
C41 N31 Ba1 126.45(18) . . ?
C33B C32 C27 117.9(7) . . ?
C35A C32 C27 110.6(4) . . ?
C35A C32 C33A 110.6(5) . . ?
C27 C32 C33A 112.9(3) . . ?
C33B C32 C34B 111.1(8) . . ?
C27 C32 C34B 115.3(5) . . ?
C35A C32 C34A 114.2(5) . . ?
C27 C32 C34A 103.5(4) . . ?
C33A C32 C34A 104.8(4) . . ?
C33B C32 C35B 109.4(9) . . ?
C27 C32 C35B 106.6(6) . . ?
C34B C32 C35B 93.5(8) . . ?
C32 C33A H33A 109.5 . . ?
C32 C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
C32 C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C32 C34A H34A 109.5 . . ?
C32 C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C32 C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C32 C35A H35A 109.5 . . ?
C32 C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C32 C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C32 C33B H33D 109.5 . . ?
C32 C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C32 C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C32 C34B H34D 109.5 . . ?
C32 C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C32 C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C32 C35B H35D 109.5 . . ?
C32 C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C32 C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C37 C36 C41 121.6(3) . . ?
C37 C36 C29 132.6(3) . . ?
C41 C36 C29 105.7(2) . . ?
C36 C37 C38 120.8(3) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C39 C38 C37 117.2(3) . . ?
C39 C38 C42 121.4(3) . . ?
C37 C38 C42 121.3(3) . . ?
C38 C39 C40 124.2(3) . . ?
C38 C39 H39 117.9 . . ?
C40 C39 H39 117.9 . . ?
C39 C40 C41 117.9(3) . . ?
C39 C40 C46 115.2(3) . . ?
C41 C40 C46 126.5(3) . . ?
N31 C41 C40 129.8(3) . . ?
N31 C41 C36 111.9(2) . . ?
C40 C41 C36 118.2(3) . . ?
C44 C42 C45 107.8(4) . . ?
C44 C42 C43 109.1(4) . . ?
C45 C42 C43 109.1(4) . . ?
C44 C42 C38 110.2(3) . . ?
C45 C42 C38 112.4(3) . . ?
C43 C42 C38 108.1(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N47 C46 C40 127.9(3) . . ?
N47 C46 H46 116.0 . . ?
C40 C46 H46 116.0 . . ?
C46 N47 C48 114.5(2) . . ?
C46 N47 Ba1 128.90(19) . . ?
C48 N47 Ba1 116.31(16) . . ?
C49 C48 C53 122.1(3) . . ?
C49 C48 N47 120.0(3) . . ?
C53 C48 N47 117.9(3) . . ?
C50 C49 C48 117.2(3) . . ?
C50 C49 C54 120.8(3) . . ?
C48 C49 C54 122.0(3) . . ?
C51 C50 C49 121.6(3) . . ?
C51 C50 H50 119.2 . . ?
C49 C50 H50 119.2 . . ?
C52 C51 C50 119.8(3) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C51 C52 C53 121.7(3) . . ?
C51 C52 H52 119.2 . . ?
C53 C52 H52 119.2 . . ?
C52 C53 C48 117.6(3) . . ?
C52 C53 C57 120.6(3) . . ?
C48 C53 C57 121.7(3) . . ?
C55 C54 C49 110.5(3) . . ?
C55 C54 C56 110.9(3) . . ?
C49 C54 C56 112.6(3) . . ?
C55 C54 H54 107.5 . . ?
C49 C54 H54 107.5 . . ?
C56 C54 H54 107.5 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C53 C57 C58 112.3(3) . . ?
C53 C57 C59 112.5(3) . . ?
C58 C57 C59 109.0(3) . . ?
C53 C57 H57 107.6 . . ?
C58 C57 H57 107.6 . . ?
C59 C57 H57 107.6 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C96B O61 B62 125.2(5) . . ?
B62 O61 C96A 112.2(3) . . ?
C96B O61 Ba1 99.4(5) . . ?
B62 O61 Ba1 133.79(17) . . ?
C96A O61 Ba1 99.1(2) . . ?
O61 B62 C63 111.6(2) . . ?
O61 B62 C85 109.3(3) . . ?
C63 B62 C85 105.1(2) . . ?
O61 B62 C74 108.5(2) . . ?
C63 B62 C74 112.2(3) . . ?
C85 B62 C74 110.1(2) . . ?
C68 C63 C64 112.4(3) . . ?
C68 C63 B62 127.0(3) . . ?
C64 C63 B62 120.6(3) . . ?
F69 C64 C65 116.6(3) . . ?
F69 C64 C63 118.5(3) . . ?
C65 C64 C63 124.8(3) . . ?
F70 C65 C64 120.6(3) . . ?
F70 C65 C66 120.1(3) . . ?
C64 C65 C66 119.3(3) . . ?
F71 C66 C67 120.7(3) . . ?
F71 C66 C65 120.3(3) . . ?
C67 C66 C65 119.0(3) . . ?
F72 C67 C66 120.4(3) . . ?
F72 C67 C68 120.1(3) . . ?
C66 C67 C68 119.5(3) . . ?
F73 C68 C67 114.3(3) . . ?
F73 C68 C63 121.0(3) . . ?
C67 C68 C63 124.6(3) . . ?
C68 F73 Ba1 132.19(17) . . ?
C79 C74 C75 112.9(3) . . ?
C79 C74 B62 128.3(3) . . ?
C75 C74 B62 118.8(3) . . ?
F80 C75 C76 115.6(3) . . ?
F80 C75 C74 119.3(3) . . ?
C76 C75 C74 125.1(3) . . ?
F81 C76 C75 120.9(4) . . ?
F81 C76 C77 119.8(3) . . ?
C75 C76 C77 119.3(3) . . ?
F82 C77 C78 120.7(3) . . ?
F82 C77 C76 120.7(3) . . ?
C78 C77 C76 118.6(3) . . ?
F83 C78 C77 120.1(3) . . ?
F83 C78 C79 120.1(3) . . ?
C77 C78 C79 119.8(3) . . ?
F84 C79 C74 120.8(3) . . ?
F84 C79 C78 114.9(3) . . ?
C74 C79 C78 124.3(3) . . ?
C90 C85 C86 111.9(3) . . ?
C90 C85 B62 121.8(3) . . ?
C86 C85 B62 126.2(3) . . ?
F91 C86 C87 114.8(3) . . ?
F91 C86 C85 121.4(3) . . ?
C87 C86 C85 123.8(4) . . ?
F92 C87 C88 119.2(4) . . ?
F92 C87 C86 119.9(4) . . ?
C88 C87 C86 120.9(3) . . ?
F93 C88 C87 121.5(4) . . ?
F93 C88 C89 120.2(4) . . ?
C87 C88 C89 118.3(3) . . ?
F94 C89 C90 121.1(3) . . ?
F94 C89 C88 120.3(3) . . ?
C90 C89 C88 118.6(3) . . ?
C89 C90 F95 114.8(3) . . ?
C89 C90 C85 126.5(3) . . ?
F95 C90 C85 118.8(3) . . ?
C90 F95 Ba1 140.61(17) . . ?
O61 C96A C97A 112.4(4) . . ?
O61 C96A H96A 109.1 . . ?
C97A C96A H96A 109.1 . . ?
O61 C96A H96B 109.1 . . ?
C97A C96A H96B 109.1 . . ?
H96A C96A H96B 107.9 . . ?
C96A C97A C98A 110.7(4) . . ?
C96A C97A H97A 109.5 . . ?
C98A C97A H97A 109.5 . . ?
C96A C97A H97B 109.5 . . ?
C98A C97A H97B 109.5 . . ?
H97A C97A H97B 108.1 . . ?
C99A C98A C97A 113.5(4) . . ?
C99A C98A H98A 108.9 . . ?
C97A C98A H98A 108.9 . . ?
C99A C98A H98B 108.9 . . ?
C97A C98A H98B 108.9 . . ?
H98A C98A H98B 107.7 . . ?
C98A C99A P1 113.4(3) . . ?
C98A C99A H99A 108.9 . . ?
P1 C99A H99A 108.9 . . ?
C98A C99A H99B 108.9 . . ?
P1 C99A H99B 108.9 . . ?
H99A C99A H99B 107.7 . . ?
O61 C96B C97B 107.7(9) . . ?
O61 C96B H96C 110.2 . . ?
C97B C96B H96C 110.2 . . ?
O61 C96B H96D 110.2 . . ?
C97B C96B H96D 110.2 . . ?
H96C C96B H96D 108.5 . . ?
C96B C97B C98B 112.8(9) . . ?
C96B C97B H97C 109.0 . . ?
C98B C97B H97C 109.0 . . ?
C96B C97B H97D 109.0 . . ?
C98B C97B H97D 109.0 . . ?
H97C C97B H97D 107.8 . . ?
C99B C98B C97B 113.8(9) . . ?
C99B C98B H98C 108.8 . . ?
C97B C98B H98C 108.8 . . ?
C99B C98B H98D 108.8 . . ?
C97B C98B H98D 108.8 . . ?
H98C C98B H98D 107.7 . . ?
C98B C99B P1 111.4(8) . . ?
C98B C99B H99C 109.3 . . ?
P1 C99B H99C 109.3 . . ?
C98B C99B H99D 109.3 . . ?
P1 C99B H99D 109.3 . . ?
H99C C99B H99D 108.0 . . ?
C105 C100 C101 117.7(3) . . ?
C105 C100 P1 125.1(3) . . ?
C101 C100 P1 117.1(3) . . ?
C102 C101 C100 121.1(4) . . ?
C102 C101 H101 119.5 . . ?
C100 C101 H101 119.5 . . ?
C103 C102 C101 120.3(4) . . ?
C103 C102 H102 119.8 . . ?
C101 C102 H102 119.8 . . ?
C104 C103 C102 119.1(4) . . ?
C104 C103 H103 120.5 . . ?
C102 C103 H103 120.5 . . ?
C103 C104 C105 121.1(4) . . ?
C103 C104 H104 119.5 . . ?
C105 C104 H104 119.5 . . ?
C100 C105 C104 120.7(4) . . ?
C100 C105 H105 119.6 . . ?
C104 C105 H105 119.6 . . ?
C111 C106 C107 116.9(3) . . ?
C111 C106 P1 125.8(3) . . ?
C107 C106 P1 117.3(3) . . ?
C108 C107 C106 121.5(4) . . ?
C108 C107 H107 119.3 . . ?
C106 C107 H107 119.3 . . ?
C109 C108 C107 120.6(4) . . ?
C109 C108 H108 119.7 . . ?
C107 C108 H108 119.7 . . ?
C108 C109 C110 119.0(4) . . ?
C108 C109 H109 120.5 . . ?
C110 C109 H109 120.5 . . ?
C111 C110 C109 120.7(5) . . ?
C111 C110 H110 119.6 . . ?
C109 C110 H110 119.6 . . ?
C110 C111 C106 121.3(4) . . ?
C110 C111 H111 119.3 . . ?
C106 C111 H111 119.3 . . ?

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
C5A O1A C2A C3A 32.3(7) . . . . ?
Ba1 O1A C2A C3A -143.1(6) . . . . ?
O1A C2A C3A C4A -34.7(9) . . . . ?
C2A C3A C4A C5A 24.5(9) . . . . ?
C2A O1A C5A C4A -16.4(4) . . . . ?
Ba1 O1A C5A C4A 159.5(2) . . . . ?
C3A C4A C5A O1A -5.6(7) . . . . ?
C5B O1B C2B C3B -7.4(5) . . . . ?
Ba1 O1B C2B C3B 177.2(3) . . . . ?
O1B C2B C3B C4B 28.0(6) . . . . ?
C2B C3B C4B C5B -36.7(6) . . . . ?
C2B O1B C5B C4B -16.4(4) . . . . ?
Ba1 O1B C5B C4B 159.5(2) . . . . ?
C3B C4B C5B O1B 33.0(5) . . . . ?
C24 N11 C12 C13 -102.5(3) . . . . ?
Ba1 N11 C12 C13 92.3(3) . . . . ?
C24 N11 C12 C17 79.2(4) . . . . ?
Ba1 N11 C12 C17 -86.0(3) . . . . ?
C17 C12 C13 C14 -2.6(5) . . . . ?
N11 C12 C13 C14 179.1(3) . . . . ?
C17 C12 C13 C18 -179.7(3) . . . . ?
N11 C12 C13 C18 2.0(4) . . . . ?
C12 C13 C14 C15 1.8(5) . . . . ?
C18 C13 C14 C15 179.0(4) . . . . ?
C13 C14 C15 C16 0.0(6) . . . . ?
C14 C15 C16 C17 -1.0(7) . . . . ?
C15 C16 C17 C12 0.2(6) . . . . ?
C15 C16 C17 C21 -177.6(4) . . . . ?
C13 C12 C17 C16 1.7(5) . . . . ?
N11 C12 C17 C16 179.9(3) . . . . ?
C13 C12 C17 C21 179.4(3) . . . . ?
N11 C12 C17 C21 -2.4(5) . . . . ?
C14 C13 C18 C20 -80.9(4) . . . . ?
C12 C13 C18 C20 96.2(4) . . . . ?
C14 C13 C18 C19 41.7(4) . . . . ?
C12 C13 C18 C19 -141.2(3) . . . . ?
C16 C17 C21 C23 64.8(4) . . . . ?
C12 C17 C21 C23 -112.8(4) . . . . ?
C16 C17 C21 C22 -58.5(4) . . . . ?
C12 C17 C21 C22 123.9(3) . . . . ?
C12 N11 C24 C25 172.4(3) . . . . ?
Ba1 N11 C24 C25 -23.8(4) . . . . ?
N11 C24 C25 C26 177.6(3) . . . . ?
N11 C24 C25 C30 -10.2(5) . . . . ?
C30 C25 C26 C27 -2.1(4) . . . . ?
C24 C25 C26 C27 170.9(3) . . . . ?
C25 C26 C27 C28 -1.4(5) . . . . ?
C25 C26 C27 C32 179.2(3) . . . . ?
C26 C27 C28 C29 2.6(5) . . . . ?
C32 C27 C28 C29 -178.0(3) . . . . ?
C27 C28 C29 C30 -0.3(5) . . . . ?
C27 C28 C29 C36 -177.5(3) . . . . ?
C26 C25 C30 N31 -178.8(3) . . . . ?
C24 C25 C30 N31 9.1(5) . . . . ?
C26 C25 C30 C29 4.3(4) . . . . ?
C24 C25 C30 C29 -167.8(3) . . . . ?
C28 C29 C30 N31 179.3(3) . . . . ?
C36 C29 C30 N31 -2.8(3) . . . . ?
C28 C29 C30 C25 -3.2(4) . . . . ?
C36 C29 C30 C25 174.6(2) . . . . ?
C25 C30 N31 C41 -174.9(3) . . . . ?
C29 C30 N31 C41 2.2(3) . . . . ?
C25 C30 N31 Ba1 27.2(4) . . . . ?
C29 C30 N31 Ba1 -155.73(18) . . . . ?
C28 C27 C32 C33B -127.6(8) . . . . ?
C26 C27 C32 C33B 51.7(9) . . . . ?
C28 C27 C32 C35A 57.0(6) . . . . ?
C26 C27 C32 C35A -123.7(5) . . . . ?
C28 C27 C32 C33A -178.5(4) . . . . ?
C26 C27 C32 C33A 0.8(5) . . . . ?
C28 C27 C32 C34B 6.8(7) . . . . ?
C26 C27 C32 C34B -173.8(6) . . . . ?
C28 C27 C32 C34A -65.8(5) . . . . ?
C26 C27 C32 C34A 113.6(4) . . . . ?
C28 C27 C32 C35B 109.0(7) . . . . ?
C26 C27 C32 C35B -71.7(7) . . . . ?
C28 C29 C36 C37 2.2(6) . . . . ?
C30 C29 C36 C37 -175.3(3) . . . . ?
C28 C29 C36 C41 179.8(3) . . . . ?
C30 C29 C36 C41 2.2(3) . . . . ?
C41 C36 C37 C38 0.6(4) . . . . ?
C29 C36 C37 C38 177.8(3) . . . . ?
C36 C37 C38 C39 0.2(4) . . . . ?
C36 C37 C38 C42 -175.4(3) . . . . ?
C37 C38 C39 C40 -0.2(5) . . . . ?
C42 C38 C39 C40 175.3(3) . . . . ?
C38 C39 C40 C41 -0.4(4) . . . . ?
C38 C39 C40 C46 -174.1(3) . . . . ?
C30 N31 C41 C40 177.1(3) . . . . ?
Ba1 N31 C41 C40 -25.6(4) . . . . ?
C30 N31 C41 C36 -0.7(3) . . . . ?
Ba1 N31 C41 C36 156.59(18) . . . . ?
C39 C40 C41 N31 -176.6(3) . . . . ?
C46 C40 C41 N31 -3.7(5) . . . . ?
C39 C40 C41 C36 1.1(4) . . . . ?
C46 C40 C41 C36 174.0(3) . . . . ?
C37 C36 C41 N31 176.8(3) . . . . ?
C29 C36 C41 N31 -1.0(3) . . . . ?
C37 C36 C41 C40 -1.2(4) . . . . ?
C29 C36 C41 C40 -179.1(2) . . . . ?
C39 C38 C42 C44 140.1(4) . . . . ?
C37 C38 C42 C44 -44.6(5) . . . . ?
C39 C38 C42 C45 19.8(5) . . . . ?
C37 C38 C42 C45 -164.9(4) . . . . ?
C39 C38 C42 C43 -100.7(4) . . . . ?
C37 C38 C42 C43 74.6(4) . . . . ?
C39 C40 C46 N47 -179.2(3) . . . . ?
C41 C40 C46 N47 7.8(5) . . . . ?
C40 C46 N47 C48 -168.8(3) . . . . ?
C40 C46 N47 Ba1 17.8(4) . . . . ?
C46 N47 C48 C49 -105.2(3) . . . . ?
Ba1 N47 C48 C49 69.1(3) . . . . ?
C46 N47 C48 C53 76.6(3) . . . . ?
Ba1 N47 C48 C53 -109.1(2) . . . . ?
C53 C48 C49 C50 -2.3(5) . . . . ?
N47 C48 C49 C50 179.5(3) . . . . ?
C53 C48 C49 C54 -179.9(3) . . . . ?
N47 C48 C49 C54 1.9(4) . . . . ?
C48 C49 C50 C51 0.8(5) . . . . ?
C54 C49 C50 C51 178.4(3) . . . . ?
C49 C50 C51 C52 0.5(6) . . . . ?
C50 C51 C52 C53 -0.4(6) . . . . ?
C51 C52 C53 C48 -1.0(5) . . . . ?
C51 C52 C53 C57 177.4(3) . . . . ?
C49 C48 C53 C52 2.4(5) . . . . ?
N47 C48 C53 C52 -179.4(3) . . . . ?
C49 C48 C53 C57 -176.0(3) . . . . ?
N47 C48 C53 C57 2.3(4) . . . . ?
C50 C49 C54 C55 -75.9(4) . . . . ?
C48 C49 C54 C55 101.6(4) . . . . ?
C50 C49 C54 C56 48.7(4) . . . . ?
C48 C49 C54 C56 -133.8(3) . . . . ?
C52 C53 C57 C58 -38.6(4) . . . . ?
C48 C53 C57 C58 139.7(3) . . . . ?
C52 C53 C57 C59 84.8(4) . . . . ?
C48 C53 C57 C59 -96.9(4) . . . . ?
C96B O61 B62 C63 -108.2(6) . . . . ?
C96A O61 B62 C63 -74.8(3) . . . . ?
Ba1 O61 B62 C63 54.0(3) . . . . ?
C96B O61 B62 C85 135.9(6) . . . . ?
C96A O61 B62 C85 169.4(3) . . . . ?
Ba1 O61 B62 C85 -61.8(3) . . . . ?
C96B O61 B62 C74 15.9(7) . . . . ?
C96A O61 B62 C74 49.3(3) . . . . ?
Ba1 O61 B62 C74 178.13(17) . . . . ?
O61 B62 C63 C68 3.7(4) . . . . ?
C85 B62 C63 C68 122.1(3) . . . . ?
C74 B62 C63 C68 -118.3(3) . . . . ?
O61 B62 C63 C64 -177.3(3) . . . . ?
C85 B62 C63 C64 -58.9(4) . . . . ?
C74 B62 C63 C64 60.7(4) . . . . ?
C68 C63 C64 F69 -179.4(3) . . . . ?
B62 C63 C64 F69 1.5(5) . . . . ?
C68 C63 C64 C65 2.5(5) . . . . ?
B62 C63 C64 C65 -176.7(3) . . . . ?
F69 C64 C65 F70 2.3(5) . . . . ?
C63 C64 C65 F70 -179.5(3) . . . . ?
F69 C64 C65 C66 -176.6(3) . . . . ?
C63 C64 C65 C66 1.6(6) . . . . ?
F70 C65 C66 F71 -1.0(5) . . . . ?
C64 C65 C66 F71 177.9(3) . . . . ?
F70 C65 C66 C67 178.3(3) . . . . ?
C64 C65 C66 C67 -2.8(5) . . . . ?
F71 C66 C67 F72 -0.4(5) . . . . ?
C65 C66 C67 F72 -179.7(3) . . . . ?
F71 C66 C67 C68 179.2(3) . . . . ?
C65 C66 C67 C68 -0.2(5) . . . . ?
F72 C67 C68 F73 4.0(5) . . . . ?
C66 C67 C68 F73 -175.5(3) . . . . ?
F72 C67 C68 C63 -175.7(3) . . . . ?
C66 C67 C68 C63 4.8(5) . . . . ?
C64 C63 C68 F73 174.7(3) . . . . ?
B62 C63 C68 F73 -6.3(5) . . . . ?
C64 C63 C68 C67 -5.7(5) . . . . ?
B62 C63 C68 C67 173.4(3) . . . . ?
C67 C68 F73 Ba1 139.1(2) . . . . ?
C63 C68 F73 Ba1 -41.2(4) . . . . ?
O61 B62 C74 C79 -115.1(3) . . . . ?
C63 B62 C74 C79 8.7(4) . . . . ?
C85 B62 C74 C79 125.3(3) . . . . ?
O61 B62 C74 C75 63.5(4) . . . . ?
C63 B62 C74 C75 -172.7(3) . . . . ?
C85 B62 C74 C75 -56.1(3) . . . . ?
C79 C74 C75 F80 -179.4(3) . . . . ?
B62 C74 C75 F80 1.8(4) . . . . ?
C79 C74 C75 C76 -1.8(5) . . . . ?
B62 C74 C75 C76 179.4(3) . . . . ?
F80 C75 C76 F81 -1.4(5) . . . . ?
C74 C75 C76 F81 -179.0(3) . . . . ?
F80 C75 C76 C77 179.0(3) . . . . ?
C74 C75 C76 C77 1.4(6) . . . . ?
F81 C76 C77 F82 0.1(6) . . . . ?
C75 C76 C77 F82 179.7(3) . . . . ?
F81 C76 C77 C78 -179.7(3) . . . . ?
C75 C76 C77 C78 0.0(5) . . . . ?
F82 C77 C78 F83 0.6(5) . . . . ?
C76 C77 C78 F83 -179.6(3) . . . . ?
F82 C77 C78 C79 179.6(3) . . . . ?
C76 C77 C78 C79 -0.6(5) . . . . ?
C75 C74 C79 F84 -178.0(3) . . . . ?
B62 C74 C79 F84 0.7(5) . . . . ?
C75 C74 C79 C78 1.1(4) . . . . ?
B62 C74 C79 C78 179.7(3) . . . . ?
F83 C78 C79 F84 -1.8(4) . . . . ?
C77 C78 C79 F84 179.2(3) . . . . ?
F83 C78 C79 C74 179.1(3) . . . . ?
C77 C78 C79 C74 0.1(5) . . . . ?
O61 B62 C85 C90 47.4(4) . . . . ?
C63 B62 C85 C90 -72.5(3) . . . . ?
C74 B62 C85 C90 166.5(3) . . . . ?
O61 B62 C85 C86 -136.5(3) . . . . ?
C63 B62 C85 C86 103.6(4) . . . . ?
C74 B62 C85 C86 -17.4(4) . . . . ?
C90 C85 C86 F91 177.3(3) . . . . ?
B62 C85 C86 F91 0.8(6) . . . . ?
C90 C85 C86 C87 -1.5(6) . . . . ?
B62 C85 C86 C87 -177.9(4) . . . . ?
F91 C86 C87 F92 1.1(7) . . . . ?
C85 C86 C87 F92 179.9(4) . . . . ?
F91 C86 C87 C88 -179.1(4) . . . . ?
C85 C86 C87 C88 -0.3(8) . . . . ?
F92 C87 C88 F93 0.0(8) . . . . ?
C86 C87 C88 F93 -179.8(4) . . . . ?
F92 C87 C88 C89 -178.8(4) . . . . ?
C86 C87 C88 C89 1.4(8) . . . . ?
F93 C88 C89 F94 1.1(6) . . . . ?
C87 C88 C89 F94 179.9(4) . . . . ?
F93 C88 C89 C90 -179.4(4) . . . . ?
C87 C88 C89 C90 -0.6(7) . . . . ?
F94 C89 C90 F95 -2.8(5) . . . . ?
C88 C89 C90 F95 177.7(3) . . . . ?
F94 C89 C90 C85 178.0(3) . . . . ?
C88 C89 C90 C85 -1.5(6) . . . . ?
C86 C85 C90 C89 2.4(5) . . . . ?
B62 C85 C90 C89 179.0(3) . . . . ?
C86 C85 C90 F95 -176.7(3) . . . . ?
B62 C85 C90 F95 -0.1(4) . . . . ?
C89 C90 F95 Ba1 127.5(3) . . . . ?
C85 C90 F95 Ba1 -53.3(4) . . . . ?
B62 O61 C96A C97A -114.8(4) . . . . ?
Ba1 O61 C96A C97A 99.9(3) . . . . ?
O61 C96A C97A C98A 175.6(3) . . . . ?
C96A C97A C98A C99A -81.0(5) . . . . ?
C97A C98A C99A P1 -168.1(3) . . . . ?
C106 P1 C99A C98A 173.0(3) . . . . ?
C100 P1 C99A C98A -81.5(4) . . . . ?
B62 O61 C96B C97B 75.0(9) . . . . ?
Ba1 O61 C96B C97B -92.1(8) . . . . ?
O61 C96B C97B C98B -171.1(8) . . . . ?
C96B C97B C98B C99B 90.5(12) . . . . ?
C97B C98B C99B P1 175.0(8) . . . . ?
C106 P1 C100 C105 4.0(3) . . . . ?
C99A P1 C100 C105 -103.7(3) . . . . ?
C99B P1 C100 C105 -96.8(4) . . . . ?
C106 P1 C100 C101 -172.1(2) . . . . ?
C99A P1 C100 C101 80.2(3) . . . . ?
C99B P1 C100 C101 87.1(4) . . . . ?
C105 C100 C101 C102 1.2(5) . . . . ?
P1 C100 C101 C102 177.6(3) . . . . ?
C100 C101 C102 C103 -1.5(5) . . . . ?
C101 C102 C103 C104 0.5(6) . . . . ?
C102 C103 C104 C105 0.9(6) . . . . ?
C101 C100 C105 C104 0.1(5) . . . . ?
P1 C100 C105 C104 -176.0(3) . . . . ?
C103 C104 C105 C100 -1.2(6) . . . . ?
C99A P1 C106 C111 14.7(4) . . . . ?
C100 P1 C106 C111 -93.9(4) . . . . ?
C99B P1 C106 C111 1.4(6) . . . . ?
C99A P1 C106 C107 -164.8(3) . . . . ?
C100 P1 C106 C107 86.6(3) . . . . ?
C99B P1 C106 C107 -178.1(5) . . . . ?
C111 C106 C107 C108 1.4(6) . . . . ?
P1 C106 C107 C108 -179.1(3) . . . . ?
C106 C107 C108 C109 -1.6(7) . . . . ?
C107 C108 C109 C110 -0.5(9) . . . . ?
C108 C109 C110 C111 2.7(10) . . . . ?
C109 C110 C111 C106 -2.9(10) . . . . ?
C107 C106 C111 C110 0.9(7) . . . . ?
P1 C106 C111 C110 -178.6(5) . . . . ?

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

#...............................................................................
# .RES SHELXL file: sqz.res
#...............................................................................



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

#...............................................................................
# .FAB SHELXL file: sqz.fab
#...............................................................................


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

data_4
_database_code_depnum_ccdc_archive 'CCDC 2314378'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL' 'ISCR CNRS Univ Rennes'
_audit_update_record             
;
2024-03-18 deposited with the CCDC.	2024-03-21 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 21 octobre 2020                                          #
#------------------------------------------------------------------------------#


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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C62 H82 B2 Ca N3 O P'
_chemical_formula_sum            'C62 H82 B2 Ca N3 O P'
_chemical_formula_weight         977.97
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration rm/ad/rmad/syn/unk/.

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'
_space_group_IT_number           4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.0239(10)
_cell_length_b                   12.5202(9)
_cell_length_c                   18.2775(12)
_cell_angle_alpha                90
_cell_angle_beta                 99.281(3)
_cell_angle_gamma                90
_cell_volume                     2941.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    7029
_cell_measurement_theta_min      2.2708
_cell_measurement_theta_max      27.4174
_cell_measurement_wavelength     0.710730


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

_diffrn_orient_matrix_UB_11      0.0154523
_diffrn_orient_matrix_UB_21      0.0761698
_diffrn_orient_matrix_UB_31      -0.0035030
_diffrn_orient_matrix_UB_12      -0.0446245
_diffrn_orient_matrix_UB_22      0.0120485
_diffrn_orient_matrix_UB_32      0.0651371
_diffrn_orient_matrix_UB_13      0.0458316
_diffrn_orient_matrix_UB_23      0.0012680
_diffrn_orient_matrix_UB_33      0.0311641


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

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1056
_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  0.909
_exptl_absorpt_correction_T_max  0.978

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

# Software                   : BIS 2014.5.0.0/23-May-2014 && APEX2_2014.11-0   #
# Number of scans            :        2                                        #
# Total number of frames     :      422                                        #
# Total length of scans      :   211.00 (deg.)                                 #
# Rotation speed             :   240.00 sec./deg.                              #
# Total exposition time      :     14 h   4.0 min.                             #
#                                                                              #
#   Scan   Time(s)  Width  DX (mm)  Frames  Theta  Omega    Phi    Chi   T(K)  #
#..............................................................................#
#                                                                              #
#  1 Omega   120.0   0.50     35.0     213  16.05  14.49 249.67 306.60 296.15  #
#  2 Omega   120.0   0.50     35.0     209  16.05  14.21 104.47 310.85 296.15  #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.33
_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_source_current           30.
_diffrn_source_voltage           50.
_diffrn_source_power             1500.0
_diffrn_reflns_av_uneti/neti     0.0465
_diffrn_reflns_av_r_equivalents  0.0228
_diffrn_reflns_number            15470
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.271
_diffrn_reflns_theta_max         27.505
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_reflns_number_total             10613
_reflns_number_gt                9566
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.509
_reflns_Friedel_fraction_max     0.555
_reflns_Friedel_fraction_full    0.614

_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       'Bruker APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019_2 (Sheldrick, 2019)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  
'CRYSCALC (T. Roisnel, local program, ver. 2024)'

#------------------------------------------------------------------------------#
#                            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)+(0.0472P)²+0.7797P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         10613
_refine_ls_number_parameters     716
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.0976
_refine_ls_wR_factor_gt          0.0933
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
Flack x determined using 2986 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(16)

#------------------------------------------------------------------------------#
#               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'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 '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 0.39246(4) 0.47928(4) 0.22839(3) 0.01885(12) Uani 1 1 d . . . . .
P1 P 0.44173(6) 0.20939(6) 0.18598(4) 0.02442(17) Uani 1 1 d . . . . .
B1 B 0.4168(3) 0.3224(3) 0.11192(19) 0.0238(7) Uani 1 1 d D . . . .
HB1A H 0.422(2) 0.297(3) 0.0601(9) 0.029 Uiso 1 1 d D U . . .
HB1B H 0.4730(19) 0.383(2) 0.1287(16) 0.029 Uiso 1 1 d D U . . .
HB1C H 0.3342(15) 0.361(3) 0.1233(17) 0.029 Uiso 1 1 d D U . . .
B2 B 0.4500(3) 0.2713(3) 0.28389(18) 0.0262(7) Uani 1 1 d D . . . .
HB2A H 0.466(2) 0.212(2) 0.3310(13) 0.031 Uiso 1 1 d D U . . .
HB2B H 0.3708(14) 0.308(3) 0.2866(17) 0.031 Uiso 1 1 d D U . . .
HB2C H 0.508(3) 0.335(3) 0.2850(17) 0.031 Uiso 1 1 d . U . . .
C3 C 0.5613(2) 0.1375(3) 0.17719(15) 0.0261(7) Uani 1 1 d . . . . .
C4 C 0.5599(3) 0.0393(3) 0.14121(19) 0.0345(8) Uani 1 1 d . . . . .
H4 H 0.496622 0.008606 0.121033 0.041 Uiso 1 1 calc R U . . .
C5 C 0.6526(3) -0.0134(3) 0.13515(19) 0.0422(8) Uani 1 1 d . . . . .
H5 H 0.650945 -0.078386 0.110348 0.051 Uiso 1 1 calc R U . . .
C6 C 0.7463(3) 0.0309(3) 0.1659(2) 0.0413(9) Uani 1 1 d . . . . .
H6 H 0.808081 -0.004918 0.163068 0.050 Uiso 1 1 calc R U . . .
C7 C 0.7485(3) 0.1290(3) 0.2011(2) 0.0424(9) Uani 1 1 d . . . . .
H7 H 0.811774 0.159709 0.221168 0.051 Uiso 1 1 calc R U . . .
C8 C 0.6559(2) 0.1816(3) 0.20643(18) 0.0339(8) Uani 1 1 d . . . . .
H8 H 0.657909 0.247463 0.230099 0.041 Uiso 1 1 calc R U . . .
C9 C 0.3415(2) 0.1063(3) 0.17063(16) 0.0260(6) Uani 1 1 d . . . . .
C10 C 0.2646(2) 0.1088(3) 0.10903(16) 0.0296(7) Uani 1 1 d . . . . .
H10 H 0.263702 0.163283 0.074361 0.035 Uiso 1 1 calc R U . . .
C11 C 0.1888(3) 0.0303(3) 0.09881(19) 0.0394(8) Uani 1 1 d . . . . .
H11 H 0.137646 0.032074 0.056987 0.047 Uiso 1 1 calc R U . . .
C12 C 0.1884(3) -0.0503(3) 0.1499(2) 0.0411(9) Uani 1 1 d . . . . .
H12 H 0.136860 -0.102364 0.142999 0.049 Uiso 1 1 calc R U . . .
C13 C 0.2655(3) -0.0532(3) 0.21159(19) 0.0374(8) Uani 1 1 d . . . . .
H13 H 0.265924 -0.107495 0.246333 0.045 Uiso 1 1 calc R U . . .
C14 C 0.3414(3) 0.0240(3) 0.22161(17) 0.0330(7) Uani 1 1 d . . . . .
H14 H 0.393270 0.021097 0.262981 0.040 Uiso 1 1 calc R U . . .
N15 N 0.35561(17) 0.62425(19) 0.30474(12) 0.0183(5) Uani 1 1 d . . . . .
N21 N 0.57552(18) 0.55308(19) 0.27105(12) 0.0196(5) Uani 1 1 d . . . . .
C22 C 0.6680(2) 0.4948(2) 0.25847(15) 0.0213(6) Uani 1 1 d . . . . .
C23 C 0.6997(2) 0.5005(2) 0.18869(15) 0.0249(6) Uani 1 1 d . . . . .
C24 C 0.7915(2) 0.4465(3) 0.18020(18) 0.0341(8) Uani 1 1 d . . . . .
H24 H 0.813989 0.447884 0.134423 0.041 Uiso 1 1 calc R U . . .
C25 C 0.8492(2) 0.3915(3) 0.23804(19) 0.0331(7) Uani 1 1 d . . . . .
H25 H 0.910563 0.357620 0.231335 0.040 Uiso 1 1 calc R U . . .
C26 C 0.8161(2) 0.3868(3) 0.30553(18) 0.0309(7) Uani 1 1 d . . . . .
H26 H 0.855359 0.349224 0.344157 0.037 Uiso 1 1 calc R U . . .
C27 C 0.7244(2) 0.4373(2) 0.31744(16) 0.0229(6) Uani 1 1 d . . . . .
C28 C 0.6431(3) 0.5682(3) 0.12668(17) 0.0324(7) Uani 1 1 d . . . . .
H28 H 0.571902 0.578669 0.136247 0.039 Uiso 1 1 calc R U . . .
C29 C 0.6938(4) 0.6777(3) 0.1264(2) 0.0534(11) Uani 1 1 d . . . . .
H29A H 0.763770 0.669857 0.116818 0.080 Uiso 1 1 calc R U . . .
H29B H 0.694863 0.711184 0.173761 0.080 Uiso 1 1 calc R U . . .
H29C H 0.654811 0.721131 0.088431 0.080 Uiso 1 1 calc R U . . .
C30 C 0.6364(3) 0.5155(3) 0.05058(18) 0.0453(10) Uani 1 1 d . . . . .
H30A H 0.705247 0.503698 0.039872 0.068 Uiso 1 1 calc R U . . .
H30B H 0.598886 0.561363 0.013448 0.068 Uiso 1 1 calc R U . . .
H30C H 0.600722 0.448396 0.050630 0.068 Uiso 1 1 calc R U . . .
C31 C 0.6906(2) 0.4296(3) 0.39329(16) 0.0274(7) Uani 1 1 d . . . . .
H31 H 0.617159 0.450315 0.387331 0.033 Uiso 1 1 calc R U . . .
C32 C 0.6994(3) 0.3156(3) 0.42385(18) 0.0366(8) Uani 1 1 d . . . . .
H32A H 0.667075 0.266943 0.386492 0.055 Uiso 1 1 calc R U . . .
H32B H 0.665301 0.311104 0.466537 0.055 Uiso 1 1 calc R U . . .
H32C H 0.771510 0.297115 0.437680 0.055 Uiso 1 1 calc R U . . .
C33 C 0.7519(3) 0.5070(3) 0.44876(17) 0.0363(8) Uani 1 1 d . . . . .
H33A H 0.825055 0.493356 0.451829 0.055 Uiso 1 1 calc R U . . .
H33B H 0.732142 0.496958 0.496660 0.055 Uiso 1 1 calc R U . . .
H33C H 0.737104 0.579070 0.432572 0.055 Uiso 1 1 calc R U . . .
C34 C 0.5992(2) 0.6396(2) 0.30785(15) 0.0208(6) Uani 1 1 d . . . . .
H34 H 0.669483 0.657139 0.315995 0.025 Uiso 1 1 calc R U . . .
C35 C 0.5316(2) 0.7135(2) 0.33845(14) 0.0201(6) Uani 1 1 d . . . . .
C36 C 0.5814(2) 0.8011(2) 0.37604(15) 0.0224(6) Uani 1 1 d . . . . .
H36 H 0.653048 0.806397 0.378293 0.027 Uiso 1 1 calc R U . . .
C37 C 0.5319(2) 0.8818(2) 0.41064(15) 0.0214(6) Uani 1 1 d . . . . .
C38 C 0.4242(2) 0.8731(2) 0.40526(15) 0.0214(6) Uani 1 1 d . . . . .
H38 H 0.387290 0.925937 0.425567 0.026 Uiso 1 1 calc R U . . .
C39 C 0.3715(2) 0.7860(2) 0.36981(14) 0.0192(6) Uani 1 1 d . . . . .
C40 C 0.4227(2) 0.7033(2) 0.33616(13) 0.0181(5) Uani 1 1 d . . . . .
C41 C 0.5956(2) 0.9705(3) 0.45459(16) 0.0285(6) Uani 1 1 d . . . . .
C42 C 0.6690(3) 1.0226(3) 0.4066(2) 0.0473(10) Uani 1 1 d . . . . .
H42A H 0.628482 1.057432 0.364802 0.071 Uiso 1 1 calc R U . . .
H42B H 0.711744 0.968612 0.389417 0.071 Uiso 1 1 calc R U . . .
H42C H 0.712389 1.074162 0.435629 0.071 Uiso 1 1 calc R U . . .
C43 C 0.6603(3) 0.9203(3) 0.5231(2) 0.0587(12) Uani 1 1 d . . . . .
H43A H 0.701526 0.974505 0.551067 0.088 Uiso 1 1 calc R U . . .
H43B H 0.705284 0.866704 0.507948 0.088 Uiso 1 1 calc R U . . .
H43C H 0.614898 0.888161 0.553242 0.088 Uiso 1 1 calc R U . . .
C44 C 0.5274(3) 1.0578(3) 0.47894(19) 0.0348(8) Uani 1 1 d . . . . .
H44A H 0.482692 1.027650 0.510441 0.052 Uiso 1 1 calc R U . . .
H44B H 0.485986 1.089060 0.436109 0.052 Uiso 1 1 calc R U . . .
H44C H 0.570578 1.111700 0.505641 0.052 Uiso 1 1 calc R U . . .
N51 N 0.19832(17) 0.44409(19) 0.23326(12) 0.0203(5) Uani 1 1 d . . . . .
C52 C 0.1422(2) 0.3494(2) 0.20352(15) 0.0218(6) Uani 1 1 d . . . . .
C53 C 0.1263(2) 0.2658(2) 0.25134(16) 0.0239(6) Uani 1 1 d . . . . .
C54 C 0.0623(2) 0.1818(3) 0.22229(18) 0.0312(7) Uani 1 1 d . . . . .
H54 H 0.051853 0.124761 0.252867 0.037 Uiso 1 1 calc R U . . .
C55 C 0.0141(2) 0.1809(3) 0.14934(19) 0.0374(8) Uani 1 1 d . . . . .
H55 H -0.029937 0.125007 0.131489 0.045 Uiso 1 1 calc R U . . .
C56 C 0.0317(2) 0.2643(3) 0.10270(17) 0.0361(8) Uani 1 1 d . . . . .
H56 H -0.000510 0.263253 0.053435 0.043 Uiso 1 1 calc R U . . .
C57 C 0.0961(2) 0.3490(3) 0.12811(16) 0.0279(7) Uani 1 1 d . . . . .
C58 C 0.1706(2) 0.2681(3) 0.33368(16) 0.0268(7) Uani 1 1 d . . . . .
H58 H 0.224554 0.323352 0.341366 0.032 Uiso 1 1 calc R U . . .
C59 C 0.2205(3) 0.1630(3) 0.3627(2) 0.0424(9) Uani 1 1 d . . . . .
H59A H 0.168280 0.108282 0.358725 0.064 Uiso 1 1 calc R U . . .
H59B H 0.251563 0.171378 0.413666 0.064 Uiso 1 1 calc R U . . .
H59C H 0.273004 0.143298 0.333915 0.064 Uiso 1 1 calc R U . . .
C60 C 0.0854(3) 0.2998(3) 0.37884(18) 0.0424(9) Uani 1 1 d . . . . .
H60A H 0.058090 0.368703 0.362948 0.064 Uiso 1 1 calc R U . . .
H60B H 0.114415 0.302545 0.430526 0.064 Uiso 1 1 calc R U . . .
H60C H 0.030399 0.247913 0.371218 0.064 Uiso 1 1 calc R U . . .
C61 C 0.1125(2) 0.4423(3) 0.07754(17) 0.0357(8) Uani 1 1 d . . . . .
H61 H 0.178451 0.476630 0.098312 0.043 Uiso 1 1 calc R U . . .
C62 C 0.1212(3) 0.4065(4) -0.00142(18) 0.0552(12) Uani 1 1 d . . . . .
H62A H 0.172604 0.351247 0.000477 0.083 Uiso 1 1 calc R U . . .
H62B H 0.141159 0.466206 -0.028952 0.083 Uiso 1 1 calc R U . . .
H62C H 0.055113 0.379709 -0.025260 0.083 Uiso 1 1 calc R U . . .
C63 C 0.0261(3) 0.5258(4) 0.0767(2) 0.0553(12) Uani 1 1 d . . . . .
H63A H -0.040085 0.493549 0.058838 0.083 Uiso 1 1 calc R U . . .
H63B H 0.037759 0.583829 0.044646 0.083 Uiso 1 1 calc R U . . .
H63C H 0.026473 0.552394 0.125993 0.083 Uiso 1 1 calc R U . . .
C64 C 0.1379(2) 0.5088(2) 0.26020(15) 0.0229(6) Uani 1 1 d . . . . .
H64 H 0.068891 0.487025 0.255245 0.027 Uiso 1 1 calc R U . . .
C65 C 0.1599(2) 0.6097(2) 0.29678(15) 0.0220(6) Uani 1 1 d . . . . .
C66 C 0.0726(2) 0.6643(3) 0.31495(17) 0.0271(7) Uani 1 1 d . . . . .
H66 H 0.007717 0.632738 0.301455 0.032 Uiso 1 1 calc R U . . .
C67 C 0.0767(2) 0.7615(3) 0.35139(17) 0.0273(7) Uani 1 1 d . . . . .
C68 C 0.1744(2) 0.8076(2) 0.37312(16) 0.0255(6) Uani 1 1 d . . . . .
H68 H 0.180427 0.872261 0.398465 0.031 Uiso 1 1 calc R U . . .
C69 C 0.2633(2) 0.7562(2) 0.35666(15) 0.0214(6) Uani 1 1 d . . . . .
C70 C 0.2585(2) 0.6582(2) 0.31740(14) 0.0187(6) Uani 1 1 d . . . . .
C71A C -0.0245(2) 0.8162(3) 0.3653(2) 0.0369(8) Uani 0.744(8) 1 d . . P A 1
C72A C -0.0838(5) 0.8533(6) 0.2948(3) 0.0609(18) Uani 0.744(8) 1 d . U P A 1
H72A H -0.095833 0.794473 0.260790 0.091 Uiso 0.744(8) 1 calc R U P A 1
H72B H -0.149234 0.881976 0.303166 0.091 Uiso 0.744(8) 1 calc R U P A 1
H72C H -0.045007 0.907751 0.274247 0.091 Uiso 0.744(8) 1 calc R U P A 1
C73A C -0.0037(4) 0.9084(4) 0.4212(3) 0.0473(15) Uani 0.744(8) 1 d . U P A 1
H73A H 0.035101 0.882205 0.466805 0.071 Uiso 0.744(8) 1 calc R U P A 1
H73B H 0.035543 0.963115 0.401399 0.071 Uiso 0.744(8) 1 calc R U P A 1
H73C H -0.068684 0.937340 0.430318 0.071 Uiso 0.744(8) 1 calc R U P A 1
C74A C -0.0893(4) 0.7348(4) 0.4037(3) 0.0425(14) Uani 0.744(8) 1 d . U P A 1
H74A H -0.049115 0.711567 0.449675 0.064 Uiso 0.744(8) 1 calc R U P A 1
H74B H -0.152041 0.768412 0.413325 0.064 Uiso 0.744(8) 1 calc R U P A 1
H74C H -0.106649 0.674242 0.371888 0.064 Uiso 0.744(8) 1 calc R U P A 1
C71B C -0.0245(2) 0.8162(3) 0.3653(2) 0.0369(8) Uani 0.256(8) 1 d . . P A 2
C72B C -0.0180(19) 0.939(2) 0.3485(14) 0.092(8) Uani 0.256(8) 1 d . U P A 2
H72D H 0.000923 0.948635 0.300332 0.138 Uiso 0.256(8) 1 calc R U P A 2
H72E H -0.084402 0.971433 0.349791 0.138 Uiso 0.256(8) 1 calc R U P A 2
H72F H 0.033523 0.971445 0.385238 0.138 Uiso 0.256(8) 1 calc R U P A 2
C73B C -0.0498(19) 0.789(2) 0.4296(13) 0.087(7) Uani 0.256(8) 1 d . U P A 2
H73D H -0.112969 0.824808 0.436008 0.130 Uiso 0.256(8) 1 calc R U P A 2
H73E H -0.059790 0.713303 0.430992 0.130 Uiso 0.256(8) 1 calc R U P A 2
H73F H 0.005036 0.809765 0.468644 0.130 Uiso 0.256(8) 1 calc R U P A 2
C74B C -0.1183(13) 0.7875(16) 0.2974(9) 0.053(5) Uani 0.256(8) 1 d . U P A 2
H74D H -0.098172 0.807862 0.251120 0.080 Uiso 0.256(8) 1 calc R U P A 2
H74E H -0.131840 0.712112 0.297192 0.080 Uiso 0.256(8) 1 calc R U P A 2
H74F H -0.180072 0.825675 0.304083 0.080 Uiso 0.256(8) 1 calc R U P A 2
O81A O 0.36459(19) 0.60301(18) 0.12667(11) 0.0338(5) Uani 0.357(11) 1 d . . P B
1
C82A C 0.3574(3) 0.5869(3) 0.04714(16) 0.0341(8) Uani 0.357(11) 1 d . . P B 1
H82A H 0.289032 0.560473 0.025960 0.041 Uiso 0.357(11) 1 calc R U P B 1
H82B H 0.409313 0.535952 0.036719 0.041 Uiso 0.357(11) 1 calc R U P B 1
C83A C 0.3762(10) 0.6926(8) 0.0166(5) 0.036(3) Uani 0.357(11) 1 d . U P B 1
H83A H 0.449499 0.710837 0.026015 0.043 Uiso 0.357(11) 1 calc R U P B 1
H83B H 0.351156 0.695679 -0.036255 0.043 Uiso 0.357(11) 1 calc R U P B 1
C84A C 0.3154(13) 0.7629(12) 0.0579(7) 0.059(4) Uani 0.357(11) 1 d . U P B 1
H84A H 0.243043 0.765615 0.034507 0.070 Uiso 0.357(11) 1 calc R U P B 1
H84B H 0.343523 0.834820 0.061323 0.070 Uiso 0.357(11) 1 calc R U P B 1
C85A C 0.3268(10) 0.7096(9) 0.1353(5) 0.032(2) Uani 0.357(11) 1 d . U P B 1
H85A H 0.375652 0.749182 0.170981 0.038 Uiso 0.357(11) 1 calc R U P B 1
H85B H 0.260228 0.707424 0.152584 0.038 Uiso 0.357(11) 1 calc R U P B 1
O81B O 0.36459(19) 0.60301(18) 0.12667(11) 0.0338(5) Uani 0.643(11) 1 d . . P B
2
C82B C 0.3574(3) 0.5869(3) 0.04714(16) 0.0341(8) Uani 0.643(11) 1 d . . P B 2
H82C H 0.308790 0.530015 0.030091 0.041 Uiso 0.643(11) 1 calc R U P B 2
H82D H 0.424856 0.569066 0.034435 0.041 Uiso 0.643(11) 1 calc R U P B 2
C83B C 0.3190(6) 0.6927(5) 0.0134(3) 0.0445(18) Uani 0.643(11) 1 d . U P B 2
H83C H 0.244119 0.699089 0.009404 0.053 Uiso 0.643(11) 1 calc R U P B 2
H83D H 0.338708 0.702571 -0.035089 0.053 Uiso 0.643(11) 1 calc R U P B 2
C84B C 0.3766(6) 0.7730(5) 0.0710(3) 0.0388(16) Uani 0.643(11) 1 d . U P B 2
H84C H 0.446594 0.786704 0.061623 0.047 Uiso 0.643(11) 1 calc R U P B 2
H84D H 0.339188 0.840209 0.069640 0.047 Uiso 0.643(11) 1 calc R U P B 2
C85B C 0.3785(6) 0.7193(5) 0.1426(3) 0.0346(15) Uani 0.643(11) 1 d . U P B 2
H85C H 0.322839 0.745772 0.167105 0.042 Uiso 0.643(11) 1 calc R U P B 2
H85D H 0.444329 0.732132 0.174613 0.042 Uiso 0.643(11) 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 N15 2.385(2) . ?
Ca1 O81A 2.402(2) . ?
Ca1 O81B 2.402(2) . ?
Ca1 N21 2.559(2) . ?
Ca1 N51 2.582(2) . ?
Ca1 P1 3.5483(10) . ?
Ca1 HB1B 2.55(3) . ?
Ca1 HB1C 2.45(3) . ?
Ca1 HB2B 2.43(3) . ?
Ca1 HB2C 2.47(3) . ?
P1 C9 1.824(3) . ?
P1 C3 1.828(3) . ?
P1 B2 1.937(3) . ?
P1 B1 1.949(3) . ?
B1 HB1A 1.010(12) . ?
B1 HB1B 1.066(12) . ?
B1 HB1C 1.227(12) . ?
B2 HB2A 1.133(9) . ?
B2 HB2B 1.139(12) . ?
B2 HB2C 1.10(3) . ?
C3 C8 1.377(4) . ?
C3 C4 1.393(4) . ?
C4 C5 1.395(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.376(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.384(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.391(5) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.382(4) . ?
C9 C14 1.390(4) . ?
C10 C11 1.384(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.375(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.385(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.373(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
N15 C40 1.382(4) . ?
N15 C70 1.388(3) . ?
N21 C34 1.285(4) . ?
N21 C22 1.458(3) . ?
C22 C27 1.401(4) . ?
C22 C23 1.405(4) . ?
C23 C24 1.404(4) . ?
C23 C28 1.509(4) . ?
C24 C25 1.378(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.372(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.399(4) . ?
C26 H26 0.9300 . ?
C27 C31 1.523(4) . ?
C28 C29 1.523(5) . ?
C28 C30 1.529(4) . ?
C28 H28 0.9800 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C33 1.531(4) . ?
C31 C32 1.531(5) . ?
C31 H31 0.9800 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.451(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.397(4) . ?
C35 C40 1.418(3) . ?
C36 C37 1.402(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.394(4) . ?
C37 C41 1.534(4) . ?
C38 C39 1.391(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.425(4) . ?
C39 C69 1.440(4) . ?
C41 C44 1.519(4) . ?
C41 C43 1.527(5) . ?
C41 C42 1.543(5) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
N51 C64 1.282(4) . ?
N51 C52 1.452(4) . ?
C52 C53 1.400(4) . ?
C52 C57 1.412(4) . ?
C53 C54 1.393(4) . ?
C53 C58 1.523(4) . ?
C54 C55 1.379(5) . ?
C54 H54 0.9300 . ?
C55 C56 1.390(5) . ?
C55 H55 0.9300 . ?
C56 C57 1.385(5) . ?
C56 H56 0.9300 . ?
C57 C61 1.526(5) . ?
C58 C59 1.524(5) . ?
C58 C60 1.538(4) . ?
C58 H58 0.9800 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 C62 1.532(5) . ?
C61 C63 1.535(5) . ?
C61 H61 0.9800 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 C65 1.435(4) . ?
C64 H64 0.9300 . ?
C65 C66 1.411(4) . ?
C65 C70 1.416(4) . ?
C66 C67 1.384(4) . ?
C66 H66 0.9300 . ?
C67 C68 1.395(4) . ?
C67 C71B 1.543(4) . ?
C67 C71A 1.543(4) . ?
C68 C69 1.398(4) . ?
C68 H68 0.9300 . ?
C69 C70 1.418(4) . ?
C71A C72A 1.466(7) . ?
C71A C73A 1.537(6) . ?
C71A C74A 1.561(6) . ?
C72A H72A 0.9600 . ?
C72A H72B 0.9600 . ?
C72A H72C 0.9600 . ?
C73A H73A 0.9600 . ?
C73A H73B 0.9600 . ?
C73A H73C 0.9600 . ?
C74A H74A 0.9600 . ?
C74A H74B 0.9600 . ?
C74A H74C 0.9600 . ?
C71B C73B 1.31(2) . ?
C71B C72B 1.57(2) . ?
C71B C74B 1.634(17) . ?
C72B H72D 0.9600 . ?
C72B H72E 0.9600 . ?
C72B H72F 0.9600 . ?
C73B H73D 0.9600 . ?
C73B H73E 0.9600 . ?
C73B H73F 0.9600 . ?
C74B H74D 0.9600 . ?
C74B H74E 0.9600 . ?
C74B H74F 0.9600 . ?
O81A C85A 1.440(11) . ?
O81A C82A 1.456(3) . ?
C82A C83A 1.472(11) . ?
C82A H82A 0.9700 . ?
C82A H82B 0.9700 . ?
C83A C84A 1.471(18) . ?
C83A H83A 0.9700 . ?
C83A H83B 0.9700 . ?
C84A C85A 1.551(15) . ?
C84A H84A 0.9700 . ?
C84A H84B 0.9700 . ?
C85A H85A 0.9700 . ?
C85A H85B 0.9700 . ?
O81B C82B 1.456(3) . ?
O81B C85B 1.490(6) . ?
C82B C83B 1.512(7) . ?
C82B H82C 0.9700 . ?
C82B H82D 0.9700 . ?
C83B C84B 1.558(10) . ?
C83B H83C 0.9700 . ?
C83B H83D 0.9700 . ?
C84B C85B 1.468(7) . ?
C84B H84C 0.9700 . ?
C84B H84D 0.9700 . ?
C85B H85C 0.9700 . ?
C85B H85D 0.9700 . ?

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 Ca1 O81A 86.71(7) . . ?
N15 Ca1 O81B 86.71(7) . . ?
N15 Ca1 N21 79.18(7) . . ?
O81A Ca1 N21 91.15(8) . . ?
O81B Ca1 N21 91.15(8) . . ?
N15 Ca1 N51 79.58(8) . . ?
O81A Ca1 N51 96.32(8) . . ?
O81B Ca1 N51 96.32(8) . . ?
N21 Ca1 N51 157.01(7) . . ?
N15 Ca1 P1 155.93(6) . . ?
O81A Ca1 P1 117.07(5) . . ?
O81B Ca1 P1 117.07(5) . . ?
N21 Ca1 P1 102.59(6) . . ?
N51 Ca1 P1 93.31(6) . . ?
N15 Ca1 HB1B 157.4(4) . . ?
O81A Ca1 HB1B 77.3(7) . . ?
O81B Ca1 HB1B 77.3(7) . . ?
N21 Ca1 HB1B 85.3(4) . . ?
N51 Ca1 HB1B 117.6(4) . . ?
P1 Ca1 HB1B 44.2(6) . . ?
N15 Ca1 HB1C 148.6(4) . . ?
O81A Ca1 HB1C 78.1(7) . . ?
O81B Ca1 HB1C 78.1(7) . . ?
N21 Ca1 HB1C 127.8(4) . . ?
N51 Ca1 HB1C 75.1(4) . . ?
P1 Ca1 HB1C 45.3(6) . . ?
HB1B Ca1 HB1C 42.6(5) . . ?
N15 Ca1 HB2B 111.5(6) . . ?
O81A Ca1 HB2B 153.4(7) . . ?
O81B Ca1 HB2B 153.4(7) . . ?
N21 Ca1 HB2B 110.7(5) . . ?
N51 Ca1 HB2B 69.6(4) . . ?
P1 Ca1 HB2B 45.1(6) . . ?
HB1B Ca1 HB2B 89.2(8) . . ?
HB1C Ca1 HB2B 76.5(10) . . ?
N15 Ca1 HB2C 118.6(7) . . ?
O81A Ca1 HB2C 143.2(7) . . ?
O81B Ca1 HB2C 143.2(7) . . ?
N21 Ca1 HB2C 70.1(8) . . ?
N51 Ca1 HB2C 113.4(8) . . ?
P1 Ca1 HB2C 43.6(8) . . ?
HB1B Ca1 HB2C 70.1(10) . . ?
HB1C Ca1 HB2C 88.7(9) . . ?
HB2B Ca1 HB2C 43.8(9) . . ?
C9 P1 C3 103.67(14) . . ?
C9 P1 B2 110.93(14) . . ?
C3 P1 B2 110.91(15) . . ?
C9 P1 B1 111.82(15) . . ?
C3 P1 B1 110.21(14) . . ?
B2 P1 B1 109.22(16) . . ?
C9 P1 Ca1 123.86(10) . . ?
C3 P1 Ca1 132.44(11) . . ?
B2 P1 Ca1 53.28(12) . . ?
B1 P1 Ca1 56.26(11) . . ?
P1 B1 HB1A 113.4(19) . . ?
P1 B1 HB1B 106.7(17) . . ?
HB1A B1 HB1B 110(2) . . ?
P1 B1 HB1C 102.8(15) . . ?
HB1A B1 HB1C 118(2) . . ?
HB1B B1 HB1C 104(2) . . ?
P1 B2 HB2A 114.5(17) . . ?
P1 B2 HB2B 106.6(16) . . ?
HB2A B2 HB2B 107(2) . . ?
P1 B2 HB2C 104.0(16) . . ?
HB2A B2 HB2C 115(2) . . ?
HB2B B2 HB2C 109(2) . . ?
C8 C3 C4 118.7(3) . . ?
C8 C3 P1 119.3(2) . . ?
C4 C3 P1 122.0(2) . . ?
C3 C4 C5 120.6(3) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 119.8(3) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C8 120.0(3) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C3 C8 C7 121.0(3) . . ?
C3 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C10 C9 C14 118.9(3) . . ?
C10 C9 P1 121.1(2) . . ?
C14 C9 P1 120.0(2) . . ?
C9 C10 C11 120.1(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 120.7(3) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 119.4(3) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C9 120.8(3) . . ?
C13 C14 H14 119.6 . . ?
C9 C14 H14 119.6 . . ?
C40 N15 C70 104.1(2) . . ?
C40 N15 Ca1 127.92(16) . . ?
C70 N15 Ca1 127.23(18) . . ?
C34 N21 C22 111.7(2) . . ?
C34 N21 Ca1 126.63(18) . . ?
C22 N21 Ca1 121.58(17) . . ?
C27 C22 C23 122.0(2) . . ?
C27 C22 N21 118.7(2) . . ?
C23 C22 N21 119.3(3) . . ?
C24 C23 C22 117.2(3) . . ?
C24 C23 C28 120.6(3) . . ?
C22 C23 C28 122.1(2) . . ?
C25 C24 C23 121.6(3) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C26 C25 C24 120.0(3) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 121.4(3) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C26 C27 C22 117.9(3) . . ?
C26 C27 C31 119.5(3) . . ?
C22 C27 C31 122.7(2) . . ?
C23 C28 C29 110.4(3) . . ?
C23 C28 C30 113.0(3) . . ?
C29 C28 C30 110.3(3) . . ?
C23 C28 H28 107.6 . . ?
C29 C28 H28 107.6 . . ?
C30 C28 H28 107.6 . . ?
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 . . ?
C27 C31 C33 111.5(3) . . ?
C27 C31 C32 112.0(2) . . ?
C33 C31 C32 110.4(3) . . ?
C27 C31 H31 107.6 . . ?
C33 C31 H31 107.6 . . ?
C32 C31 H31 107.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N21 C34 C35 129.1(3) . . ?
N21 C34 H34 115.5 . . ?
C35 C34 H34 115.5 . . ?
C36 C35 C40 117.9(2) . . ?
C36 C35 C34 115.4(2) . . ?
C40 C35 C34 126.6(3) . . ?
C35 C36 C37 125.2(3) . . ?
C35 C36 H36 117.4 . . ?
C37 C36 H36 117.4 . . ?
C38 C37 C36 116.2(3) . . ?
C38 C37 C41 123.1(2) . . ?
C36 C37 C41 120.6(3) . . ?
C39 C38 C37 120.7(3) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C38 C39 C40 122.7(2) . . ?
C38 C39 C69 132.6(2) . . ?
C40 C39 C69 104.7(2) . . ?
N15 C40 C35 129.7(2) . . ?
N15 C40 C39 113.0(2) . . ?
C35 C40 C39 117.2(3) . . ?
C44 C41 C43 109.1(3) . . ?
C44 C41 C37 112.5(2) . . ?
C43 C41 C37 108.2(3) . . ?
C44 C41 C42 107.9(3) . . ?
C43 C41 C42 109.2(3) . . ?
C37 C41 C42 109.9(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C64 N51 C52 110.9(2) . . ?
C64 N51 Ca1 124.77(19) . . ?
C52 N51 Ca1 124.26(16) . . ?
C53 C52 C57 121.7(3) . . ?
C53 C52 N51 119.5(2) . . ?
C57 C52 N51 118.5(3) . . ?
C54 C53 C52 117.8(3) . . ?
C54 C53 C58 119.9(3) . . ?
C52 C53 C58 122.2(3) . . ?
C55 C54 C53 121.7(3) . . ?
C55 C54 H54 119.2 . . ?
C53 C54 H54 119.2 . . ?
C54 C55 C56 119.5(3) . . ?
C54 C55 H55 120.2 . . ?
C56 C55 H55 120.2 . . ?
C57 C56 C55 121.3(3) . . ?
C57 C56 H56 119.3 . . ?
C55 C56 H56 119.3 . . ?
C56 C57 C52 118.0(3) . . ?
C56 C57 C61 121.3(3) . . ?
C52 C57 C61 120.7(3) . . ?
C53 C58 C59 113.6(3) . . ?
C53 C58 C60 110.1(2) . . ?
C59 C58 C60 109.9(3) . . ?
C53 C58 H58 107.7 . . ?
C59 C58 H58 107.7 . . ?
C60 C58 H58 107.7 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57 C61 C62 112.7(3) . . ?
C57 C61 C63 110.7(3) . . ?
C62 C61 C63 110.8(3) . . ?
C57 C61 H61 107.5 . . ?
C62 C61 H61 107.5 . . ?
C63 C61 H61 107.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N51 C64 C65 130.3(3) . . ?
N51 C64 H64 114.9 . . ?
C65 C64 H64 114.9 . . ?
C66 C65 C70 117.4(3) . . ?
C66 C65 C64 115.4(3) . . ?
C70 C65 C64 127.2(2) . . ?
C67 C66 C65 124.7(3) . . ?
C67 C66 H66 117.6 . . ?
C65 C66 H66 117.6 . . ?
C66 C67 C68 117.6(3) . . ?
C66 C67 C71B 120.1(3) . . ?
C68 C67 C71B 122.3(3) . . ?
C66 C67 C71A 120.1(3) . . ?
C68 C67 C71A 122.3(3) . . ?
C67 C68 C69 119.8(3) . . ?
C67 C68 H68 120.1 . . ?
C69 C68 H68 120.1 . . ?
C68 C69 C70 122.5(3) . . ?
C68 C69 C39 131.8(3) . . ?
C70 C69 C39 105.7(2) . . ?
N15 C70 C65 129.5(3) . . ?
N15 C70 C69 112.5(2) . . ?
C65 C70 C69 118.0(2) . . ?
C72A C71A C73A 111.0(4) . . ?
C72A C71A C67 109.8(3) . . ?
C73A C71A C67 112.3(3) . . ?
C72A C71A C74A 110.9(4) . . ?
C73A C71A C74A 103.9(3) . . ?
C67 C71A C74A 108.8(3) . . ?
C71A C72A H72A 109.5 . . ?
C71A C72A H72B 109.5 . . ?
H72A C72A H72B 109.5 . . ?
C71A C72A H72C 109.5 . . ?
H72A C72A H72C 109.5 . . ?
H72B C72A H72C 109.5 . . ?
C71A C73A H73A 109.5 . . ?
C71A C73A H73B 109.5 . . ?
H73A C73A H73B 109.5 . . ?
C71A C73A H73C 109.5 . . ?
H73A C73A H73C 109.5 . . ?
H73B C73A H73C 109.5 . . ?
C71A C74A H74A 109.5 . . ?
C71A C74A H74B 109.5 . . ?
H74A C74A H74B 109.5 . . ?
C71A C74A H74C 109.5 . . ?
H74A C74A H74C 109.5 . . ?
H74B C74A H74C 109.5 . . ?
C73B C71B C67 112.1(11) . . ?
C73B C71B C72B 117.0(15) . . ?
C67 C71B C72B 109.1(9) . . ?
C73B C71B C74B 111.0(13) . . ?
C67 C71B C74B 109.4(6) . . ?
C72B C71B C74B 97.2(12) . . ?
C71B C72B H72D 109.5 . . ?
C71B C72B H72E 109.5 . . ?
H72D C72B H72E 109.5 . . ?
C71B C72B H72F 109.5 . . ?
H72D C72B H72F 109.5 . . ?
H72E C72B H72F 109.5 . . ?
C71B C73B H73D 109.5 . . ?
C71B C73B H73E 109.5 . . ?
H73D C73B H73E 109.5 . . ?
C71B C73B H73F 109.5 . . ?
H73D C73B H73F 109.5 . . ?
H73E C73B H73F 109.5 . . ?
C71B C74B H74D 109.5 . . ?
C71B C74B H74E 109.5 . . ?
H74D C74B H74E 109.5 . . ?
C71B C74B H74F 109.5 . . ?
H74D C74B H74F 109.5 . . ?
H74E C74B H74F 109.5 . . ?
C85A O81A C82A 105.7(4) . . ?
C85A O81A Ca1 121.6(4) . . ?
C82A O81A Ca1 131.35(19) . . ?
O81A C82A C83A 105.4(4) . . ?
O81A C82A H82A 110.7 . . ?
C83A C82A H82A 110.7 . . ?
O81A C82A H82B 110.7 . . ?
C83A C82A H82B 110.7 . . ?
H82A C82A H82B 108.8 . . ?
C84A C83A C82A 102.0(9) . . ?
C84A C83A H83A 111.4 . . ?
C82A C83A H83A 111.4 . . ?
C84A C83A H83B 111.4 . . ?
C82A C83A H83B 111.4 . . ?
H83A C83A H83B 109.2 . . ?
C83A C84A C85A 103.2(10) . . ?
C83A C84A H84A 111.1 . . ?
C85A C84A H84A 111.1 . . ?
C83A C84A H84B 111.1 . . ?
C85A C84A H84B 111.1 . . ?
H84A C84A H84B 109.1 . . ?
O81A C85A C84A 106.4(8) . . ?
O81A C85A H85A 110.4 . . ?
C84A C85A H85A 110.4 . . ?
O81A C85A H85B 110.4 . . ?
C84A C85A H85B 110.4 . . ?
H85A C85A H85B 108.6 . . ?
C82B O81B C85B 108.5(3) . . ?
C82B O81B Ca1 131.35(19) . . ?
C85B O81B Ca1 118.7(2) . . ?
O81B C82B C83B 104.4(3) . . ?
O81B C82B H82C 110.9 . . ?
C83B C82B H82C 110.9 . . ?
O81B C82B H82D 110.9 . . ?
C83B C82B H82D 110.9 . . ?
H82C C82B H82D 108.9 . . ?
C82B C83B C84B 101.5(5) . . ?
C82B C83B H83C 111.5 . . ?
C84B C83B H83C 111.5 . . ?
C82B C83B H83D 111.5 . . ?
C84B C83B H83D 111.5 . . ?
H83C C83B H83D 109.3 . . ?
C85B C84B C83B 104.1(5) . . ?
C85B C84B H84C 110.9 . . ?
C83B C84B H84C 110.9 . . ?
C85B C84B H84D 110.9 . . ?
C83B C84B H84D 110.9 . . ?
H84C C84B H84D 109.0 . . ?
C84B C85B O81B 106.8(4) . . ?
C84B C85B H85C 110.4 . . ?
O81B C85B H85C 110.4 . . ?
C84B C85B H85D 110.4 . . ?
O81B C85B H85D 110.4 . . ?
H85C C85B H85D 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
C9 P1 C3 C8 -160.9(2) . . . . ?
B2 P1 C3 C8 -41.8(3) . . . . ?
B1 P1 C3 C8 79.3(3) . . . . ?
Ca1 P1 C3 C8 17.0(3) . . . . ?
C9 P1 C3 C4 19.6(3) . . . . ?
B2 P1 C3 C4 138.7(3) . . . . ?
B1 P1 C3 C4 -100.2(3) . . . . ?
Ca1 P1 C3 C4 -162.5(2) . . . . ?
C8 C3 C4 C5 0.2(5) . . . . ?
P1 C3 C4 C5 179.7(3) . . . . ?
C3 C4 C5 C6 1.0(5) . . . . ?
C4 C5 C6 C7 -1.7(5) . . . . ?
C5 C6 C7 C8 1.1(5) . . . . ?
C4 C3 C8 C7 -0.7(5) . . . . ?
P1 C3 C8 C7 179.7(3) . . . . ?
C6 C7 C8 C3 0.1(5) . . . . ?
C3 P1 C9 C10 -113.6(2) . . . . ?
B2 P1 C9 C10 127.3(2) . . . . ?
B1 P1 C9 C10 5.1(3) . . . . ?
Ca1 P1 C9 C10 68.2(3) . . . . ?
C3 P1 C9 C14 66.8(3) . . . . ?
B2 P1 C9 C14 -52.3(3) . . . . ?
B1 P1 C9 C14 -174.5(2) . . . . ?
Ca1 P1 C9 C14 -111.3(2) . . . . ?
C14 C9 C10 C11 0.1(4) . . . . ?
P1 C9 C10 C11 -179.4(2) . . . . ?
C9 C10 C11 C12 0.6(5) . . . . ?
C10 C11 C12 C13 -0.7(5) . . . . ?
C11 C12 C13 C14 0.1(5) . . . . ?
C12 C13 C14 C9 0.6(5) . . . . ?
C10 C9 C14 C13 -0.7(5) . . . . ?
P1 C9 C14 C13 178.8(2) . . . . ?
C34 N21 C22 C27 75.8(3) . . . . ?
Ca1 N21 C22 C27 -101.2(3) . . . . ?
C34 N21 C22 C23 -102.1(3) . . . . ?
Ca1 N21 C22 C23 80.8(3) . . . . ?
C27 C22 C23 C24 -0.4(4) . . . . ?
N21 C22 C23 C24 177.5(3) . . . . ?
C27 C22 C23 C28 -175.9(3) . . . . ?
N21 C22 C23 C28 2.0(4) . . . . ?
C22 C23 C24 C25 -1.0(5) . . . . ?
C28 C23 C24 C25 174.5(3) . . . . ?
C23 C24 C25 C26 1.3(5) . . . . ?
C24 C25 C26 C27 -0.3(5) . . . . ?
C25 C26 C27 C22 -1.1(5) . . . . ?
C25 C26 C27 C31 179.9(3) . . . . ?
C23 C22 C27 C26 1.4(4) . . . . ?
N21 C22 C27 C26 -176.5(3) . . . . ?
C23 C22 C27 C31 -179.5(3) . . . . ?
N21 C22 C27 C31 2.6(4) . . . . ?
C24 C23 C28 C29 -81.3(4) . . . . ?
C22 C23 C28 C29 94.0(3) . . . . ?
C24 C23 C28 C30 42.7(4) . . . . ?
C22 C23 C28 C30 -142.0(3) . . . . ?
C26 C27 C31 C33 78.7(4) . . . . ?
C22 C27 C31 C33 -100.3(3) . . . . ?
C26 C27 C31 C32 -45.5(4) . . . . ?
C22 C27 C31 C32 135.5(3) . . . . ?
C22 N21 C34 C35 -172.7(3) . . . . ?
Ca1 N21 C34 C35 4.1(4) . . . . ?
N21 C34 C35 C36 180.0(3) . . . . ?
N21 C34 C35 C40 2.4(5) . . . . ?
C40 C35 C36 C37 -1.5(4) . . . . ?
C34 C35 C36 C37 -179.2(3) . . . . ?
C35 C36 C37 C38 -1.2(4) . . . . ?
C35 C36 C37 C41 176.1(3) . . . . ?
C36 C37 C38 C39 2.5(4) . . . . ?
C41 C37 C38 C39 -174.6(3) . . . . ?
C37 C38 C39 C40 -1.3(4) . . . . ?
C37 C38 C39 C69 179.5(3) . . . . ?
C70 N15 C40 C35 -178.0(3) . . . . ?
Ca1 N15 C40 C35 -7.5(4) . . . . ?
C70 N15 C40 C39 1.0(3) . . . . ?
Ca1 N15 C40 C39 171.55(17) . . . . ?
C36 C35 C40 N15 -178.3(3) . . . . ?
C34 C35 C40 N15 -0.9(5) . . . . ?
C36 C35 C40 C39 2.7(4) . . . . ?
C34 C35 C40 C39 -179.9(3) . . . . ?
C38 C39 C40 N15 179.5(2) . . . . ?
C69 C39 C40 N15 -1.1(3) . . . . ?
C38 C39 C40 C35 -1.4(4) . . . . ?
C69 C39 C40 C35 178.0(2) . . . . ?
C38 C37 C41 C44 -10.6(4) . . . . ?
C36 C37 C41 C44 172.3(3) . . . . ?
C38 C37 C41 C43 109.9(3) . . . . ?
C36 C37 C41 C43 -67.1(4) . . . . ?
C38 C37 C41 C42 -130.9(3) . . . . ?
C36 C37 C41 C42 52.1(4) . . . . ?
C64 N51 C52 C53 -82.5(3) . . . . ?
Ca1 N51 C52 C53 99.3(3) . . . . ?
C64 N51 C52 C57 91.1(3) . . . . ?
Ca1 N51 C52 C57 -87.0(3) . . . . ?
C57 C52 C53 C54 -0.5(4) . . . . ?
N51 C52 C53 C54 173.0(2) . . . . ?
C57 C52 C53 C58 -176.6(3) . . . . ?
N51 C52 C53 C58 -3.1(4) . . . . ?
C52 C53 C54 C55 -1.3(4) . . . . ?
C58 C53 C54 C55 174.8(3) . . . . ?
C53 C54 C55 C56 1.9(5) . . . . ?
C54 C55 C56 C57 -0.5(5) . . . . ?
C55 C56 C57 C52 -1.2(5) . . . . ?
C55 C56 C57 C61 -177.9(3) . . . . ?
C53 C52 C57 C56 1.8(4) . . . . ?
N51 C52 C57 C56 -171.8(3) . . . . ?
C53 C52 C57 C61 178.5(3) . . . . ?
N51 C52 C57 C61 5.0(4) . . . . ?
C54 C53 C58 C59 48.7(4) . . . . ?
C52 C53 C58 C59 -135.3(3) . . . . ?
C54 C53 C58 C60 -75.0(4) . . . . ?
C52 C53 C58 C60 101.0(3) . . . . ?
C56 C57 C61 C62 -39.7(4) . . . . ?
C52 C57 C61 C62 143.7(3) . . . . ?
C56 C57 C61 C63 85.0(4) . . . . ?
C52 C57 C61 C63 -91.6(4) . . . . ?
C52 N51 C64 C65 178.0(3) . . . . ?
Ca1 N51 C64 C65 -3.8(4) . . . . ?
N51 C64 C65 C66 175.6(3) . . . . ?
N51 C64 C65 C70 -5.7(5) . . . . ?
C70 C65 C66 C67 -0.1(4) . . . . ?
C64 C65 C66 C67 178.8(3) . . . . ?
C65 C66 C67 C68 -1.4(5) . . . . ?
C65 C66 C67 C71B 177.3(3) . . . . ?
C65 C66 C67 C71A 177.3(3) . . . . ?
C66 C67 C68 C69 1.1(4) . . . . ?
C71B C67 C68 C69 -177.6(3) . . . . ?
C71A C67 C68 C69 -177.6(3) . . . . ?
C67 C68 C69 C70 0.8(4) . . . . ?
C67 C68 C69 C39 177.7(3) . . . . ?
C38 C39 C69 C68 2.7(5) . . . . ?
C40 C39 C69 C68 -176.6(3) . . . . ?
C38 C39 C69 C70 -179.9(3) . . . . ?
C40 C39 C69 C70 0.7(3) . . . . ?
C40 N15 C70 C65 179.2(3) . . . . ?
Ca1 N15 C70 C65 8.6(4) . . . . ?
C40 N15 C70 C69 -0.5(3) . . . . ?
Ca1 N15 C70 C69 -171.13(17) . . . . ?
C66 C65 C70 N15 -177.9(3) . . . . ?
C64 C65 C70 N15 3.4(5) . . . . ?
C66 C65 C70 C69 1.9(4) . . . . ?
C64 C65 C70 C69 -176.9(3) . . . . ?
C68 C69 C70 N15 177.5(3) . . . . ?
C39 C69 C70 N15 -0.1(3) . . . . ?
C68 C69 C70 C65 -2.3(4) . . . . ?
C39 C69 C70 C65 -179.9(2) . . . . ?
C66 C67 C71A C72A -69.3(5) . . . . ?
C68 C67 C71A C72A 109.4(5) . . . . ?
C66 C67 C71A C73A 166.8(3) . . . . ?
C68 C67 C71A C73A -14.5(5) . . . . ?
C66 C67 C71A C74A 52.3(4) . . . . ?
C68 C67 C71A C74A -129.0(4) . . . . ?
C66 C67 C71B C73B 91.4(14) . . . . ?
C68 C67 C71B C73B -89.9(14) . . . . ?
C66 C67 C71B C72B -137.3(10) . . . . ?
C68 C67 C71B C72B 41.4(11) . . . . ?
C66 C67 C71B C74B -32.1(9) . . . . ?
C68 C67 C71B C74B 146.5(8) . . . . ?
C85A O81A C82A C83A 32.5(9) . . . . ?
Ca1 O81A C82A C83A -160.9(5) . . . . ?
O81A C82A C83A C84A -42.3(11) . . . . ?
C82A C83A C84A C85A 34.6(12) . . . . ?
C82A O81A C85A C84A -9.8(9) . . . . ?
Ca1 O81A C85A C84A -178.1(7) . . . . ?
C83A C84A C85A O81A -15.8(13) . . . . ?
C85B O81B C82B C83B -24.8(6) . . . . ?
Ca1 O81B C82B C83B 169.5(3) . . . . ?
O81B C82B C83B C84B 36.7(5) . . . . ?
C82B C83B C84B C85B -35.8(6) . . . . ?
C83B C84B C85B O81B 21.5(6) . . . . ?
C82B O81B C85B C84B 1.6(6) . . . . ?
Ca1 O81B C85B C84B 169.4(3) . . . . ?

#------------------------------------------------------------------------------#
#                                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_1THF2
_database_code_depnum_ccdc_archive 'CCDC 2314379'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL' 'ISCR CNRS Univ Rennes'
_audit_update_record             
;
2024-03-18 deposited with the CCDC.	2024-03-21 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 12 septembre 2018                                        #
#------------------------------------------------------------------------------#


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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C66 H84 Ba N3 O2 P, 3(C4 H8 O)'
_chemical_formula_sum            'C78 H108 Ba N3 O5 P'
_chemical_formula_weight         1336.03
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND 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                   13.7946(18)
_cell_length_b                   14.2052(16)
_cell_length_c                   20.139(2)
_cell_angle_alpha                75.420(4)
_cell_angle_beta                 78.239(5)
_cell_angle_gamma                70.451(4)
_cell_volume                     3568.1(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9981
_cell_measurement_theta_min      2.3748
_cell_measurement_theta_max      27.4990
_cell_measurement_wavelength     0.71073


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

_diffrn_orient_matrix_UB_11      -0.0746638
_diffrn_orient_matrix_UB_21      0.0184627
_diffrn_orient_matrix_UB_31      -0.0102813
_diffrn_orient_matrix_UB_12      0.0121840
_diffrn_orient_matrix_UB_22      -0.0046971
_diffrn_orient_matrix_UB_32      0.0750995
_diffrn_orient_matrix_UB_13      0.0200339
_diffrn_orient_matrix_UB_23      0.0464817
_diffrn_orient_matrix_UB_33      -0.0107923


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

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.050
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1416
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.630
_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  0.743
_exptl_absorpt_correction_T_max  0.969

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

# Software                   : BIS V6.2.1/2016-03-01                           #
# Number of scans            :  2                                              #
# Total length of scans  [*] :   455.00 (deg.)                                 #
# Total number of frames     :      455                                        #
#                                                                              #
# Option                     : shutterless mode                                #
#                                                                              #
#     Scan Time(s)  Width  DX (mm)  Frames  Theta  Omega    Phi    Chi   T(K)  #
#                                                                              #
#  1 Phi      40.0   1.00     34.0     360   0.27 270.94 360.00  23.00 150.00  #
#  2 Omega    40.0   1.00     34.0      95   0.27   3.16   0.00 315.50 150.00  #
#                                                                              #
#  Total exposition time :      5 h   3.3 min.                                 #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 7.39
_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_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.1118
_diffrn_reflns_av_r_equivalents  0.1219
_diffrn_reflns_number            57969
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.009
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.972
_reflns_number_total             15908
_reflns_number_gt                12301
_reflns_threshold_expression     >2sigma(I)

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

Squeeze procedure was used to remove the contribution of disordered THF
solvent molecule.
;

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

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019_2 (Sheldrick, 2019)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2023)'

#------------------------------------------------------------------------------#
#                            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.
;

# start Validation Reply Form
_vrf_PLAT910_1THF2               
;
PROBLEM:   Missing # of FCF Reflection(s) Below Theta(Min).         20 Note
RESPONSE:
Large cell parameters lead to Bragg peaks positions at low angles : these
relections are affected by the beamstop and then do not have been integrated.
;


_vrf_PLAT972_1THF2               
;
PROBLEM:   Check Calcd Resid. Dens.  2.20Ang From C63            -2.66 eA-3
RESPONSE:
The quality of the measured crystal was pretty poor, leading to a medium quality
dataset (Rint~12.2). The presence of a possible twinning of the crystal can not
be excluded and could be the cause of this alert.
;
# end Validation Reply Form



_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0020P)²+78.2551P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         15908
_refine_ls_number_parameters     702
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1529
_refine_ls_R_factor_gt           0.1224
_refine_ls_wR_factor_ref         0.2917
_refine_ls_wR_factor_gt          0.2756
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.108
_refine_diff_density_min         -2.366
_refine_diff_density_rms         0.181

#------------------------------------------------------------------------------#
#               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'
P P 0.1023 0.0942 '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'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.6433(2) 0.7865(2) 0.76332(15) 0.0353(6) Uani 1 1 d . . . . .
O1 O 0.8465(6) 0.5510(7) 0.6615(4) 0.045(2) Uani 1 1 d . . . . .
C2 C 0.9166(10) 0.5655(12) 0.6966(7) 0.055(3) Uani 1 1 d . . . . .
H2A H 0.925240 0.515470 0.740785 0.066 Uiso 1 1 calc R U . . .
H2B H 0.891750 0.635087 0.706608 0.066 Uiso 1 1 calc R U . . .
C3 C 1.0184(9) 0.5503(13) 0.6484(9) 0.068(4) Uani 1 1 d . . . . .
H3A H 1.048387 0.606043 0.644551 0.082 Uiso 1 1 calc R U . . .
H3B H 1.069198 0.484491 0.665395 0.082 Uiso 1 1 calc R U . . .
C4 C 0.9921(8) 0.5510(10) 0.5824(6) 0.046(3) Uani 1 1 d . . . . .
H4A H 1.050321 0.506053 0.556401 0.055 Uiso 1 1 calc R U . . .
H4B H 0.974460 0.620898 0.554026 0.055 Uiso 1 1 calc R U . . .
C5 C 0.9032(10) 0.5133(12) 0.6004(8) 0.057(4) Uani 1 1 d . . . . .
H5A H 0.859776 0.538834 0.562329 0.068 Uiso 1 1 calc R U . . .
H5B H 0.925407 0.437823 0.609963 0.068 Uiso 1 1 calc R U . . .
N10 N 0.4826(5) 0.5517(6) 0.6756(4) 0.0197(15) Uani 1 1 d . . . . .
O11A O 0.5054(7) 0.5794(7) 0.8278(4) 0.048(2) Uani 0.5 1 d . . P A 1
C12A C 0.4140(11) 0.6662(13) 0.8275(7) 0.061(2) Uani 0.5 1 d . . P A 1
H12A H 0.365427 0.662031 0.799072 0.074 Uiso 0.5 1 calc R U P A 1
H12B H 0.432790 0.729980 0.808016 0.074 Uiso 0.5 1 calc R U P A 1
C13A C 0.365(3) 0.665(3) 0.9007(15) 0.061(2) Uani 0.5 1 d . . P A 1
H13A H 0.290948 0.706289 0.904170 0.074 Uiso 0.5 1 calc R U P A 1
H13B H 0.402819 0.686685 0.927662 0.074 Uiso 0.5 1 calc R U P A 1
C14A C 0.378(2) 0.548(3) 0.9220(15) 0.061(2) Uani 0.5 1 d . . P A 1
H14A H 0.333350 0.527259 0.899425 0.074 Uiso 0.5 1 calc R U P A 1
H14B H 0.366788 0.524599 0.972788 0.074 Uiso 0.5 1 calc R U P A 1
C15A C 0.5042(11) 0.5114(13) 0.8886(7) 0.061(2) Uani 0.5 1 d . . P A 1
H15A H 0.549474 0.516820 0.918954 0.074 Uiso 0.5 1 calc R U P A 1
H15B H 0.526075 0.440626 0.881087 0.074 Uiso 0.5 1 calc R U P A 1
O11B O 0.5054(7) 0.5794(7) 0.8278(4) 0.048(2) Uani 0.5 1 d . . P A 2
C12B C 0.4140(11) 0.6662(13) 0.8275(7) 0.061(2) Uani 0.5 1 d . . P A 2
H12C H 0.379280 0.680311 0.786087 0.074 Uiso 0.5 1 calc R U P A 2
H12D H 0.429668 0.727956 0.830528 0.074 Uiso 0.5 1 calc R U P A 2
C13B C 0.349(2) 0.627(3) 0.8941(15) 0.061(2) Uani 0.5 1 d . . P A 2
H13C H 0.296391 0.684567 0.912865 0.074 Uiso 0.5 1 calc R U P A 2
H13D H 0.313451 0.582091 0.885501 0.074 Uiso 0.5 1 calc R U P A 2
C14B C 0.427(2) 0.570(3) 0.9418(14) 0.061(2) Uani 0.5 1 d . . P A 2
H14C H 0.400404 0.524910 0.982165 0.074 Uiso 0.5 1 calc R U P A 2
H14D H 0.455050 0.615290 0.957425 0.074 Uiso 0.5 1 calc R U P A 2
C15B C 0.5042(11) 0.5114(13) 0.8886(7) 0.061(2) Uani 0.5 1 d . . P A 2
H15C H 0.574201 0.483305 0.903438 0.074 Uiso 0.5 1 calc R U P A 2
H15D H 0.481820 0.454383 0.883800 0.074 Uiso 0.5 1 calc R U P A 2
Ba1 Ba 0.64067(4) 0.58960(5) 0.70598(3) 0.02262(16) Uani 1 1 d . . . . .
C21 C 0.5994(9) 0.7739(9) 0.8549(6) 0.039(3) Uani 1 1 d . . . . .
C22 C 0.5103(11) 0.8409(11) 0.8858(7) 0.052(3) Uani 1 1 d . . . . .
H22 H 0.468357 0.897576 0.857391 0.063 Uiso 1 1 calc R U . . .
C23 C 0.4838(13) 0.8249(14) 0.9569(7) 0.067(4) Uani 1 1 d . . . . .
H23 H 0.422067 0.869339 0.976132 0.081 Uiso 1 1 calc R U . . .
C24 C 0.5425(15) 0.7485(17) 0.9992(7) 0.080(6) Uani 1 1 d . . . . .
H24 H 0.524990 0.740399 1.048049 0.096 Uiso 1 1 calc R U . . .
C25 C 0.6304(15) 0.6809(14) 0.9699(7) 0.073(5) Uani 1 1 d . . . . .
H25 H 0.673022 0.626088 0.999121 0.088 Uiso 1 1 calc R U . . .
C26 C 0.6555(11) 0.6925(11) 0.9000(6) 0.052(3) Uani 1 1 d . . . . .
H26 H 0.713443 0.643256 0.881583 0.063 Uiso 1 1 calc R U . . .
C27 C 0.5473(8) 0.9048(8) 0.7262(5) 0.033(2) Uani 1 1 d . . . . .
C28 C 0.4637(8) 0.9024(9) 0.6988(6) 0.037(2) Uani 1 1 d . . . . .
H28 H 0.453654 0.838631 0.701185 0.045 Uiso 1 1 calc R U . . .
C29 C 0.3950(9) 0.9905(10) 0.6684(6) 0.047(3) Uani 1 1 d . . . . .
H29 H 0.338444 0.987217 0.649905 0.057 Uiso 1 1 calc R U . . .
C30 C 0.4086(10) 1.0843(10) 0.6650(7) 0.052(3) Uani 1 1 d . . . . .
H30 H 0.362550 1.145305 0.643125 0.062 Uiso 1 1 calc R U . . .
C31 C 0.4882(10) 1.0879(10) 0.6930(7) 0.051(3) Uani 1 1 d . . . . .
H31 H 0.495674 1.152087 0.692715 0.061 Uiso 1 1 calc R U . . .
C32 C 0.5589(10) 0.9991(9) 0.7221(6) 0.043(3) Uani 1 1 d . . . . .
H32 H 0.616129 1.003202 0.739560 0.052 Uiso 1 1 calc R U . . .
N41 N 0.6725(6) 0.3758(6) 0.7281(4) 0.0285(17) Uani 1 1 d . . . . .
C42 C 0.7775(7) 0.3134(7) 0.7319(5) 0.030(2) Uani 1 1 d . . . . .
C43 C 0.8325(7) 0.2622(8) 0.6771(5) 0.030(2) Uani 1 1 d . . . . .
C44 C 0.9370(8) 0.2066(8) 0.6823(6) 0.038(2) Uani 1 1 d . . . . .
H44 H 0.975863 0.171133 0.646670 0.045 Uiso 1 1 calc R U . . .
C45 C 0.9844(8) 0.2017(9) 0.7358(7) 0.046(3) Uani 1 1 d . . . . .
H45 H 1.055553 0.164089 0.737182 0.055 Uiso 1 1 calc R U . . .
C46 C 0.9285(8) 0.2519(10) 0.7889(6) 0.045(3) Uani 1 1 d . . . . .
H46 H 0.962558 0.247118 0.826678 0.054 Uiso 1 1 calc R U . . .
C47 C 0.8255(7) 0.3083(8) 0.7890(5) 0.031(2) Uani 1 1 d . . . . .
C48 C 0.7808(9) 0.2636(9) 0.6178(6) 0.043(3) Uani 1 1 d . . . . .
H48 H 0.719987 0.326557 0.612611 0.052 Uiso 1 1 calc R U . . .
C49 C 0.8549(11) 0.2661(11) 0.5488(7) 0.058(4) Uani 1 1 d . . . . .
H49A H 0.911892 0.202188 0.551389 0.088 Uiso 1 1 calc R U . . .
H49B H 0.883005 0.323445 0.540712 0.088 Uiso 1 1 calc R U . . .
H49C H 0.816615 0.274153 0.510731 0.088 Uiso 1 1 calc R U . . .
C50 C 0.7417(10) 0.1727(11) 0.6310(7) 0.055(3) Uani 1 1 d . . . . .
H50A H 0.800134 0.110094 0.636541 0.082 Uiso 1 1 calc R U . . .
H50B H 0.707722 0.176270 0.591785 0.082 Uiso 1 1 calc R U . . .
H50C H 0.691756 0.172534 0.673271 0.082 Uiso 1 1 calc R U . . .
C51 C 0.7649(9) 0.3538(9) 0.8505(6) 0.041(3) Uani 1 1 d . . . . .
H51 H 0.702223 0.408993 0.834398 0.049 Uiso 1 1 calc R U . . .
C52 C 0.7272(13) 0.2735(13) 0.9043(7) 0.069(4) Uani 1 1 d . . . . .
H52A H 0.698927 0.236805 0.881633 0.104 Uiso 1 1 calc R U . . .
H52B H 0.672946 0.306366 0.938107 0.104 Uiso 1 1 calc R U . . .
H52C H 0.785267 0.225470 0.927897 0.104 Uiso 1 1 calc R U . . .
C53 C 0.8226(12) 0.4011(13) 0.8838(9) 0.073(4) Uani 1 1 d . . . . .
H53A H 0.875955 0.346828 0.908627 0.109 Uiso 1 1 calc R U . . .
H53B H 0.773472 0.440951 0.916412 0.109 Uiso 1 1 calc R U . . .
H53C H 0.855520 0.445667 0.847809 0.109 Uiso 1 1 calc R U . . .
C54 C 0.6019(7) 0.3313(8) 0.7494(5) 0.026(2) Uani 1 1 d . . . . .
H54 H 0.624735 0.259491 0.765159 0.031 Uiso 1 1 calc R U . . .
C55 C 0.4914(7) 0.3787(7) 0.7520(5) 0.0256(19) Uani 1 1 d . . . . .
C56 C 0.4287(7) 0.3171(8) 0.7890(5) 0.028(2) Uani 1 1 d . . . . .
H56 H 0.462485 0.247988 0.807739 0.033 Uiso 1 1 calc R U . . .
C57 C 0.3210(7) 0.3503(8) 0.8000(5) 0.027(2) Uani 1 1 d . . . . .
C58 C 0.2724(7) 0.4516(7) 0.7696(5) 0.0240(19) Uani 1 1 d . . . . .
H58 H 0.198865 0.477303 0.775994 0.029 Uiso 1 1 calc R U . . .
C59 C 0.3298(7) 0.5148(7) 0.7303(5) 0.0240(19) Uani 1 1 d . . . . .
C60 C 0.4406(6) 0.4796(7) 0.7198(4) 0.0207(17) Uani 1 1 d . . . . .
C61 C 0.2556(8) 0.2799(9) 0.8384(5) 0.036(2) Uani 1 1 d . . . . .
C62 C 0.3222(9) 0.1764(10) 0.8711(7) 0.050(3) Uani 1 1 d . . . . .
H62A H 0.277505 0.136116 0.899274 0.075 Uiso 1 1 calc R U . . .
H62B H 0.365908 0.185177 0.900385 0.075 Uiso 1 1 calc R U . . .
H62C H 0.366277 0.141010 0.834625 0.075 Uiso 1 1 calc R U . . .
C63 C 0.1969(9) 0.2637(10) 0.7882(6) 0.042(3) Uani 1 1 d . . . . .
H63A H 0.246305 0.234796 0.750771 0.063 Uiso 1 1 calc R U . . .
H63B H 0.149462 0.329143 0.768759 0.063 Uiso 1 1 calc R U . . .
H63C H 0.157092 0.216652 0.812696 0.063 Uiso 1 1 calc R U . . .
C64 C 0.1780(11) 0.3288(12) 0.8945(7) 0.060(4) Uani 1 1 d . . . . .
H64A H 0.137181 0.283086 0.919997 0.090 Uiso 1 1 calc R U . . .
H64B H 0.131563 0.393624 0.873289 0.090 Uiso 1 1 calc R U . . .
H64C H 0.215201 0.341138 0.926490 0.090 Uiso 1 1 calc R U . . .
N71 N 0.5822(5) 0.6991(6) 0.5767(4) 0.0209(15) Uani 1 1 d . . . . .
C72 C 0.6602(6) 0.7096(7) 0.5189(4) 0.0206(18) Uani 1 1 d . . . . .
C73 C 0.6787(7) 0.6518(7) 0.4681(5) 0.0245(19) Uani 1 1 d . . . . .
C74 C 0.7597(7) 0.6563(8) 0.4153(5) 0.029(2) Uani 1 1 d . . . . .
H74 H 0.772785 0.617817 0.380388 0.035 Uiso 1 1 calc R U . . .
C75 C 0.8207(7) 0.7152(8) 0.4129(5) 0.032(2) Uani 1 1 d . . . . .
H75 H 0.875829 0.717400 0.376128 0.039 Uiso 1 1 calc R U . . .
C76 C 0.8040(7) 0.7720(8) 0.4630(5) 0.030(2) Uani 1 1 d . . . . .
H76 H 0.848099 0.812113 0.460582 0.036 Uiso 1 1 calc R U . . .
C77 C 0.7239(6) 0.7707(7) 0.5166(5) 0.0228(18) Uani 1 1 d . . . . .
C78 C 0.6115(8) 0.5841(8) 0.4701(5) 0.029(2) Uani 1 1 d . . . . .
H78 H 0.571089 0.575076 0.517226 0.035 Uiso 1 1 calc R U . . .
C79 C 0.5351(9) 0.6380(10) 0.4174(6) 0.043(3) Uani 1 1 d . . . . .
H79A H 0.490877 0.703273 0.429130 0.065 Uiso 1 1 calc R U . . .
H79B H 0.491775 0.595144 0.418331 0.065 Uiso 1 1 calc R U . . .
H79C H 0.573439 0.650080 0.371076 0.065 Uiso 1 1 calc R U . . .
C80 C 0.6776(10) 0.4802(9) 0.4567(6) 0.045(3) Uani 1 1 d . . . . .
H80A H 0.711356 0.486784 0.408677 0.068 Uiso 1 1 calc R U . . .
H80B H 0.633625 0.435630 0.464522 0.068 Uiso 1 1 calc R U . . .
H80C H 0.730507 0.450776 0.488120 0.068 Uiso 1 1 calc R U . . .
C81 C 0.6975(7) 0.8387(8) 0.5686(5) 0.027(2) Uani 1 1 d . . . . .
H81 H 0.658866 0.807358 0.611256 0.033 Uiso 1 1 calc R U . . .
C82 C 0.7928(9) 0.8492(9) 0.5893(6) 0.038(3) Uani 1 1 d . . . . .
H82A H 0.827824 0.887008 0.549645 0.058 Uiso 1 1 calc R U . . .
H82B H 0.840294 0.781353 0.604125 0.058 Uiso 1 1 calc R U . . .
H82C H 0.771604 0.886107 0.627503 0.058 Uiso 1 1 calc R U . . .
C83 C 0.6258(8) 0.9422(8) 0.5403(6) 0.037(2) Uani 1 1 d . . . . .
H83A H 0.610171 0.986894 0.573565 0.055 Uiso 1 1 calc R U . . .
H83B H 0.561205 0.934323 0.532783 0.055 Uiso 1 1 calc R U . . .
H83C H 0.659656 0.972406 0.496348 0.055 Uiso 1 1 calc R U . . .
C84 C 0.4882(6) 0.7468(7) 0.5664(4) 0.0199(17) Uani 1 1 d . . . . .
H84 H 0.476911 0.798962 0.526124 0.024 Uiso 1 1 calc R U . . .
C85 C 0.3974(6) 0.7275(6) 0.6113(4) 0.0183(16) Uani 1 1 d . . . . .
C86 C 0.3006(7) 0.8005(7) 0.6037(5) 0.0246(19) Uani 1 1 d . . . . .
H86 H 0.298520 0.862511 0.571339 0.029 Uiso 1 1 calc R U . . .
C87 C 0.2074(7) 0.7880(8) 0.6404(5) 0.028(2) Uani 1 1 d . . . . .
C88 C 0.2099(6) 0.6940(7) 0.6839(5) 0.0243(19) Uani 1 1 d . . . . .
H88 H 0.146764 0.682468 0.707885 0.029 Uiso 1 1 calc R U . . .
C89 C 0.3033(6) 0.6163(7) 0.6930(5) 0.0206(18) Uani 1 1 d . . . . .
C90 C 0.3993(6) 0.6343(7) 0.6588(4) 0.0215(18) Uani 1 1 d . . . . .
C91 C 0.1061(10) 0.8758(11) 0.6356(8) 0.0598(19) Uani 1 1 d . . . . .
C92 C 0.1139(9) 0.9603(10) 0.5769(8) 0.0598(19) Uani 1 1 d . . . . .
H92A H 0.125545 0.936756 0.533396 0.090 Uiso 1 1 calc R U . . .
H92B H 0.172050 0.983656 0.579566 0.090 Uiso 1 1 calc R U . . .
H92C H 0.049351 1.016686 0.578769 0.090 Uiso 1 1 calc R U . . .
C93 C 0.0824(9) 0.9172(11) 0.7011(8) 0.0598(19) Uani 1 1 d . . . . .
H93A H 0.135953 0.947527 0.702620 0.090 Uiso 1 1 calc R U . . .
H93B H 0.081325 0.861652 0.741365 0.090 Uiso 1 1 calc R U . . .
H93C H 0.014544 0.969302 0.701963 0.090 Uiso 1 1 calc R U . . .
C94 C 0.0178(9) 0.8404(11) 0.6320(8) 0.0598(19) Uani 1 1 d . . . . .
H94A H -0.043897 0.899297 0.624352 0.090 Uiso 1 1 calc R U . . .
H94B H 0.003792 0.794467 0.675542 0.090 Uiso 1 1 calc R U . . .
H94C H 0.035383 0.804136 0.593663 0.090 Uiso 1 1 calc R U . . .
O101 O 0.0355(9) 0.6296(12) 0.8212(6) 0.097(5) Uani 1 1 d . . . . .
C102 C -0.0647(15) 0.6518(19) 0.8518(9) 0.096(3) Uani 1 1 d . . . . .
H10A H -0.096765 0.602358 0.845518 0.116 Uiso 1 1 calc R U . . .
H10B H -0.104267 0.720813 0.829643 0.116 Uiso 1 1 calc R U . . .
C103 C -0.0689(15) 0.6475(19) 0.9220(9) 0.096(3) Uani 1 1 d . . . . .
H10C H -0.091648 0.588738 0.949936 0.116 Uiso 1 1 calc R U . . .
H10D H -0.117903 0.710791 0.935495 0.116 Uiso 1 1 calc R U . . .
C104 C 0.0398(14) 0.6360(19) 0.9324(9) 0.096(3) Uani 1 1 d . . . . .
H10E H 0.040124 0.690529 0.954669 0.116 Uiso 1 1 calc R U . . .
H10F H 0.069494 0.569127 0.962044 0.116 Uiso 1 1 calc R U . . .
C105 C 0.0982(15) 0.6433(19) 0.8650(9) 0.096(3) Uani 1 1 d . . . . .
H10G H 0.166100 0.589669 0.865190 0.116 Uiso 1 1 calc R U . . .
H10H H 0.110268 0.710781 0.849040 0.116 Uiso 1 1 calc R U . . .
O111 O 0.6803(9) 0.0862(8) 0.8280(7) 0.085(4) Uani 0.5 1 d . . P B 1
C112 C 0.6307(16) 0.0320(14) 0.8844(10) 0.086(3) Uani 0.5 1 d . . P B 1
H11A H 0.587276 0.078107 0.915888 0.103 Uiso 0.5 1 calc R U P B 1
H11B H 0.584860 0.004189 0.868144 0.103 Uiso 0.5 1 calc R U P B 1
C113 C 0.702(4) -0.045(4) 0.919(3) 0.086(3) Uani 0.5 1 d . . P B 1
H11C H 0.685712 -0.046592 0.969114 0.103 Uiso 0.5 1 calc R U P B 1
H11D H 0.704051 -0.111129 0.910113 0.103 Uiso 0.5 1 calc R U P B 1
C114 C 0.793(3) -0.027(3) 0.895(2) 0.086(3) Uani 0.5 1 d . . P B 1
H11E H 0.850170 -0.091728 0.897851 0.103 Uiso 0.5 1 calc R U P B 1
H11F H 0.805304 0.015961 0.922158 0.103 Uiso 0.5 1 calc R U P B 1
C115 C 0.7885(16) 0.0285(14) 0.8194(10) 0.086(3) Uani 0.5 1 d . . P B 1
H11G H 0.834579 0.072561 0.804190 0.103 Uiso 0.5 1 calc R U P B 1
H11H H 0.803916 -0.018939 0.787373 0.103 Uiso 0.5 1 calc R U P B 1
O211 O 0.6803(9) 0.0862(8) 0.8280(7) 0.085(4) Uani 0.5 1 d . . P C 2
C212 C 0.6307(16) 0.0320(14) 0.8844(10) 0.086(3) Uani 0.5 1 d . . P C 2
H21A H 0.575544 0.013914 0.870359 0.103 Uiso 0.5 1 calc R U P C 2
H21B H 0.599660 0.072051 0.921372 0.103 Uiso 0.5 1 calc R U P C 2
C213 C 0.723(4) -0.070(3) 0.910(3) 0.086(3) Uani 0.5 1 d . . P C 2
H21C H 0.746080 -0.064096 0.952412 0.103 Uiso 0.5 1 calc R U P C 2
H21D H 0.699882 -0.131062 0.920857 0.103 Uiso 0.5 1 calc R U P C 2
C214 C 0.803(3) -0.075(3) 0.856(2) 0.086(3) Uani 0.5 1 d . . P C 2
H21E H 0.799510 -0.118520 0.826023 0.103 Uiso 0.5 1 calc R U P C 2
H21F H 0.871354 -0.103250 0.873808 0.103 Uiso 0.5 1 calc R U P C 2
C215 C 0.7885(16) 0.0285(14) 0.8194(10) 0.086(3) Uani 0.5 1 d . . P C 2
H21G H 0.813442 0.029231 0.769565 0.103 Uiso 0.5 1 calc R U P C 2
H21H H 0.829582 0.060115 0.836916 0.103 Uiso 0.5 1 calc R U P C 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
P1 C21 1.803(12) . ?
P1 C27 1.850(11) . ?
P1 Ba1 3.297(3) . ?
O1 C2 1.402(15) . ?
O1 C5 1.439(14) . ?
O1 Ba1 2.708(7) . ?
C2 C3 1.520(18) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.443(19) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.444(17) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
N10 C90 1.367(11) . ?
N10 C60 1.381(11) . ?
N10 Ba1 2.629(6) . ?
O11A C15A 1.357(16) . ?
O11A C12A 1.439(17) . ?
O11A Ba1 2.767(7) . ?
C12A C13A 1.49(3) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.56(5) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A C15A 1.69(3) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
O11B C15B 1.357(16) . ?
O11B C12B 1.439(17) . ?
O11B Ba1 2.767(7) . ?
C12B C13B 1.54(3) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9899 . ?
C13B C14B 1.47(4) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B C15B 1.54(3) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B H15C 0.9901 . ?
C15B H15D 0.9899 . ?
Ba1 N71 2.798(7) . ?
Ba1 N41 2.850(8) . ?
C21 C26 1.385(17) . ?
C21 C22 1.417(18) . ?
C22 C23 1.382(18) . ?
C22 H22 0.9500 . ?
C23 C24 1.34(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.40(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.360(19) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.382(16) . ?
C27 C28 1.389(15) . ?
C28 C29 1.377(16) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(19) . ?
C29 H29 0.9500 . ?
C30 C31 1.352(18) . ?
C30 H30 0.9500 . ?
C31 C32 1.387(17) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
N41 C54 1.279(12) . ?
N41 C42 1.429(11) . ?
C42 C47 1.414(14) . ?
C42 C43 1.420(15) . ?
C43 C44 1.405(14) . ?
C43 C48 1.505(15) . ?
C44 C45 1.344(16) . ?
C44 H44 0.9500 . ?
C45 C46 1.389(18) . ?
C45 H45 0.9500 . ?
C46 C47 1.377(15) . ?
C46 H46 0.9500 . ?
C47 C51 1.507(15) . ?
C48 C50 1.504(18) . ?
C48 C49 1.547(17) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.512(18) . ?
C51 C53 1.530(18) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.442(12) . ?
C54 H54 0.9500 . ?
C55 C56 1.408(13) . ?
C55 C60 1.418(13) . ?
C56 C57 1.389(13) . ?
C56 H56 0.9500 . ?
C57 C58 1.405(14) . ?
C57 C61 1.531(13) . ?
C58 C59 1.386(12) . ?
C58 H58 0.9500 . ?
C59 C89 1.410(13) . ?
C59 C60 1.428(12) . ?
C61 C62 1.514(17) . ?
C61 C63 1.519(15) . ?
C61 C64 1.520(17) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
N71 C84 1.278(11) . ?
N71 C72 1.430(10) . ?
C72 C73 1.400(13) . ?
C72 C77 1.414(13) . ?
C73 C74 1.383(13) . ?
C73 C78 1.531(13) . ?
C74 C75 1.358(15) . ?
C74 H74 0.9500 . ?
C75 C76 1.384(14) . ?
C75 H75 0.9500 . ?
C76 C77 1.379(12) . ?
C76 H76 0.9500 . ?
C77 C81 1.511(13) . ?
C78 C80 1.511(15) . ?
C78 C79 1.526(14) . ?
C78 H78 1.0000 . ?
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 C83 1.517(14) . ?
C81 C82 1.519(13) . ?
C81 H81 1.0000 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C85 1.451(11) . ?
C84 H84 0.9500 . ?
C85 C86 1.400(12) . ?
C85 C90 1.420(13) . ?
C86 C87 1.389(13) . ?
C86 H86 0.9500 . ?
C87 C88 1.395(14) . ?
C87 C91 1.532(15) . ?
C88 C89 1.398(12) . ?
C88 H88 0.9500 . ?
C89 C90 1.435(11) . ?
C91 C92 1.47(2) . ?
C91 C94 1.485(19) . ?
C91 C93 1.51(2) . ?
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 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
O101 C102 1.36(2) . ?
O101 C105 1.44(2) . ?
C102 C103 1.39(2) . ?
C102 H10A 0.9900 . ?
C102 H10B 0.9900 . ?
C103 C104 1.51(2) . ?
C103 H10C 0.9900 . ?
C103 H10D 0.9900 . ?
C104 C105 1.43(2) . ?
C104 H10E 0.9900 . ?
C104 H10F 0.9900 . ?
C105 H10G 0.9900 . ?
C105 H10H 0.9900 . ?
O111 C112 1.40(2) . ?
O111 C115 1.44(2) . ?
C112 C113 1.35(5) . ?
C112 H11A 0.9900 . ?
C112 H11B 0.9900 . ?
C113 C114 1.33(7) . ?
C113 H11C 0.9900 . ?
C113 H11D 0.9900 . ?
C114 C115 1.53(4) . ?
C114 H11E 0.9900 . ?
C114 H11F 0.9900 . ?
C115 H11G 0.9900 . ?
C115 H11H 0.9900 . ?
O211 C212 1.40(2) . ?
O211 C215 1.44(2) . ?
C212 C213 1.63(5) . ?
C212 H21A 0.9899 . ?
C212 H21B 0.9902 . ?
C213 C214 1.38(6) . ?
C213 H21C 0.9900 . ?
C213 H21D 0.9900 . ?
C214 C215 1.44(4) . ?
C214 H21E 0.9900 . ?
C214 H21F 0.9900 . ?
C215 H21G 0.9900 . ?
C215 H21H 0.9896 . ?

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 P1 C27 102.7(5) . . ?
C21 P1 Ba1 111.2(4) . . ?
C27 P1 Ba1 111.3(3) . . ?
C2 O1 C5 108.3(9) . . ?
C2 O1 Ba1 123.7(7) . . ?
C5 O1 Ba1 128.0(7) . . ?
O1 C2 C3 105.7(10) . . ?
O1 C2 H2A 110.6 . . ?
C3 C2 H2A 110.6 . . ?
O1 C2 H2B 110.6 . . ?
C3 C2 H2B 110.6 . . ?
H2A C2 H2B 108.7 . . ?
C4 C3 C2 105.1(10) . . ?
C4 C3 H3A 110.7 . . ?
C2 C3 H3A 110.7 . . ?
C4 C3 H3B 110.7 . . ?
C2 C3 H3B 110.7 . . ?
H3A C3 H3B 108.8 . . ?
C3 C4 C5 104.0(11) . . ?
C3 C4 H4A 111.0 . . ?
C5 C4 H4A 111.0 . . ?
C3 C4 H4B 111.0 . . ?
C5 C4 H4B 111.0 . . ?
H4A C4 H4B 109.0 . . ?
O1 C5 C4 105.6(10) . . ?
O1 C5 H5A 110.6 . . ?
C4 C5 H5A 110.6 . . ?
O1 C5 H5B 110.6 . . ?
C4 C5 H5B 110.6 . . ?
H5A C5 H5B 108.8 . . ?
C90 N10 C60 105.0(7) . . ?
C90 N10 Ba1 116.3(5) . . ?
C60 N10 Ba1 120.4(5) . . ?
C15A O11A C12A 111.3(9) . . ?
C15A O11A Ba1 135.2(8) . . ?
C12A O11A Ba1 113.5(7) . . ?
O11A C12A C13A 107.1(16) . . ?
O11A C12A H12A 110.3 . . ?
C13A C12A H12A 110.3 . . ?
O11A C12A H12B 110.3 . . ?
C13A C12A H12B 110.3 . . ?
H12A C12A H12B 108.5 . . ?
C12A C13A C14A 97(2) . . ?
C12A C13A H13A 112.3 . . ?
C14A C13A H13A 112.3 . . ?
C12A C13A H13B 112.3 . . ?
C14A C13A H13B 112.3 . . ?
H13A C13A H13B 109.9 . . ?
C13A C14A C15A 95(2) . . ?
C13A C14A H14A 112.7 . . ?
C15A C14A H14A 112.7 . . ?
C13A C14A H14B 112.7 . . ?
C15A C14A H14B 112.7 . . ?
H14A C14A H14B 110.1 . . ?
O11A C15A C14A 101.8(14) . . ?
O11A C15A H15A 111.4 . . ?
C14A C15A H15A 111.4 . . ?
O11A C15A H15B 111.4 . . ?
C14A C15A H15B 111.4 . . ?
H15A C15A H15B 109.3 . . ?
C15B O11B C12B 111.3(9) . . ?
C15B O11B Ba1 135.2(8) . . ?
C12B O11B Ba1 113.5(7) . . ?
O11B C12B C13B 99.8(17) . . ?
O11B C12B H12C 111.8 . . ?
C13B C12B H12C 111.8 . . ?
O11B C12B H12D 111.8 . . ?
C13B C12B H12D 111.8 . . ?
H12C C12B H12D 109.5 . . ?
C14B C13B C12B 103(2) . . ?
C14B C13B H13C 111.1 . . ?
C12B C13B H13C 111.1 . . ?
C14B C13B H13D 111.1 . . ?
C12B C13B H13D 111.1 . . ?
H13C C13B H13D 109.0 . . ?
C13B C14B C15B 95(2) . . ?
C13B C14B H14C 112.7 . . ?
C15B C14B H14C 112.7 . . ?
C13B C14B H14D 112.7 . . ?
C15B C14B H14D 112.7 . . ?
H14C C14B H14D 110.2 . . ?
O11B C15B C14B 106.4(16) . . ?
O11B C15B H15C 110.4 . . ?
C14B C15B H15C 110.4 . . ?
O11B C15B H15D 110.5 . . ?
C14B C15B H15D 110.5 . . ?
H15C C15B H15D 108.6 . . ?
N10 Ba1 O1 137.0(2) . . ?
N10 Ba1 O11B 74.7(2) . . ?
O1 Ba1 O11B 140.2(3) . . ?
N10 Ba1 O11A 74.7(2) . . ?
O1 Ba1 O11A 140.2(3) . . ?
N10 Ba1 N71 66.8(2) . . ?
O1 Ba1 N71 94.1(2) . . ?
O11B Ba1 N71 124.6(2) . . ?
O11A Ba1 N71 124.6(2) . . ?
N10 Ba1 N41 68.9(2) . . ?
O1 Ba1 N41 87.4(2) . . ?
O11B Ba1 N41 84.6(2) . . ?
O11A Ba1 N41 84.6(2) . . ?
N71 Ba1 N41 114.7(2) . . ?
N10 Ba1 P1 128.91(17) . . ?
O1 Ba1 P1 89.63(18) . . ?
O11B Ba1 P1 78.14(19) . . ?
O11A Ba1 P1 78.14(19) . . ?
N71 Ba1 P1 96.31(16) . . ?
N41 Ba1 P1 148.99(18) . . ?
C26 C21 C22 115.8(12) . . ?
C26 C21 P1 118.8(10) . . ?
C22 C21 P1 125.3(10) . . ?
C23 C22 C21 120.8(14) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 121.8(16) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C24 C25 118.3(13) . . ?
C23 C24 H24 120.8 . . ?
C25 C24 H24 120.8 . . ?
C26 C25 C24 120.8(16) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C21 122.2(15) . . ?
C25 C26 H26 118.9 . . ?
C21 C26 H26 118.9 . . ?
C32 C27 C28 117.6(10) . . ?
C32 C27 P1 120.8(9) . . ?
C28 C27 P1 121.6(8) . . ?
C29 C28 C27 121.4(11) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C29 C30 119.8(11) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C31 C30 C29 119.4(12) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C30 C31 C32 120.9(12) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C27 C32 C31 120.9(11) . . ?
C27 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C54 N41 C42 117.1(8) . . ?
C54 N41 Ba1 125.8(6) . . ?
C42 N41 Ba1 115.2(6) . . ?
C47 C42 C43 121.7(8) . . ?
C47 C42 N41 118.8(9) . . ?
C43 C42 N41 119.4(9) . . ?
C44 C43 C42 116.6(9) . . ?
C44 C43 C48 121.4(10) . . ?
C42 C43 C48 122.0(8) . . ?
C45 C44 C43 122.7(11) . . ?
C45 C44 H44 118.7 . . ?
C43 C44 H44 118.7 . . ?
C44 C45 C46 119.5(10) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C47 C46 C45 122.5(11) . . ?
C47 C46 H46 118.7 . . ?
C45 C46 H46 118.7 . . ?
C46 C47 C42 117.0(10) . . ?
C46 C47 C51 121.0(10) . . ?
C42 C47 C51 121.7(9) . . ?
C50 C48 C43 111.4(10) . . ?
C50 C48 C49 108.9(11) . . ?
C43 C48 C49 111.8(10) . . ?
C50 C48 H48 108.2 . . ?
C43 C48 H48 108.2 . . ?
C49 C48 H48 108.2 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C51 C52 109.3(11) . . ?
C47 C51 C53 115.4(10) . . ?
C52 C51 C53 109.7(12) . . ?
C47 C51 H51 107.4 . . ?
C52 C51 H51 107.4 . . ?
C53 C51 H51 107.4 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N41 C54 C55 126.8(9) . . ?
N41 C54 H54 116.6 . . ?
C55 C54 H54 116.6 . . ?
C56 C55 C60 117.5(8) . . ?
C56 C55 C54 116.1(9) . . ?
C60 C55 C54 126.4(8) . . ?
C57 C56 C55 124.6(9) . . ?
C57 C56 H56 117.7 . . ?
C55 C56 H56 117.7 . . ?
C56 C57 C58 116.8(8) . . ?
C56 C57 C61 123.0(9) . . ?
C58 C57 C61 120.1(8) . . ?
C59 C58 C57 121.3(8) . . ?
C59 C58 H58 119.4 . . ?
C57 C58 H58 119.4 . . ?
C58 C59 C89 133.7(8) . . ?
C58 C59 C60 121.2(9) . . ?
C89 C59 C60 105.1(7) . . ?
N10 C60 C55 129.3(8) . . ?
N10 C60 C59 112.2(8) . . ?
C55 C60 C59 118.5(8) . . ?
C62 C61 C63 107.8(10) . . ?
C62 C61 C64 109.2(10) . . ?
C63 C61 C64 109.0(10) . . ?
C62 C61 C57 111.7(9) . . ?
C63 C61 C57 109.8(8) . . ?
C64 C61 C57 109.3(10) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C84 N71 C72 116.6(7) . . ?
C84 N71 Ba1 123.6(6) . . ?
C72 N71 Ba1 119.7(5) . . ?
C73 C72 C77 120.6(8) . . ?
C73 C72 N71 119.1(8) . . ?
C77 C72 N71 120.0(8) . . ?
C74 C73 C72 118.8(9) . . ?
C74 C73 C78 119.7(9) . . ?
C72 C73 C78 121.5(8) . . ?
C75 C74 C73 120.7(9) . . ?
C75 C74 H74 119.6 . . ?
C73 C74 H74 119.6 . . ?
C74 C75 C76 121.2(9) . . ?
C74 C75 H75 119.4 . . ?
C76 C75 H75 119.4 . . ?
C77 C76 C75 120.4(9) . . ?
C77 C76 H76 119.8 . . ?
C75 C76 H76 119.8 . . ?
C76 C77 C72 118.3(9) . . ?
C76 C77 C81 121.8(8) . . ?
C72 C77 C81 119.7(8) . . ?
C80 C78 C79 111.5(9) . . ?
C80 C78 C73 111.3(8) . . ?
C79 C78 C73 108.9(9) . . ?
C80 C78 H78 108.3 . . ?
C79 C78 H78 108.3 . . ?
C73 C78 H78 108.3 . . ?
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 . . ?
C77 C81 C83 109.5(8) . . ?
C77 C81 C82 113.1(8) . . ?
C83 C81 C82 111.0(9) . . ?
C77 C81 H81 107.7 . . ?
C83 C81 H81 107.7 . . ?
C82 C81 H81 107.7 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
N71 C84 C85 125.1(8) . . ?
N71 C84 H84 117.4 . . ?
C85 C84 H84 117.4 . . ?
C86 C85 C90 117.4(8) . . ?
C86 C85 C84 118.7(8) . . ?
C90 C85 C84 123.7(7) . . ?
C87 C86 C85 124.1(9) . . ?
C87 C86 H86 118.0 . . ?
C85 C86 H86 117.9 . . ?
C86 C87 C88 117.7(8) . . ?
C86 C87 C91 121.2(10) . . ?
C88 C87 C91 121.1(9) . . ?
C87 C88 C89 121.4(8) . . ?
C87 C88 H88 119.3 . . ?
C89 C88 H88 119.3 . . ?
C88 C89 C59 134.4(8) . . ?
C88 C89 C90 119.6(9) . . ?
C59 C89 C90 106.1(7) . . ?
N10 C90 C85 128.8(8) . . ?
N10 C90 C89 111.6(8) . . ?
C85 C90 C89 119.5(8) . . ?
C92 C91 C94 109.7(12) . . ?
C92 C91 C93 107.5(13) . . ?
C94 C91 C93 107.6(12) . . ?
C92 C91 C87 112.9(11) . . ?
C94 C91 C87 111.8(11) . . ?
C93 C91 C87 107.1(11) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C91 C94 H94A 109.5 . . ?
C91 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C91 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C102 O101 C105 108.7(13) . . ?
O101 C102 C103 110.2(16) . . ?
O101 C102 H10A 109.6 . . ?
C103 C102 H10A 109.6 . . ?
O101 C102 H10B 109.6 . . ?
C103 C102 H10B 109.6 . . ?
H10A C102 H10B 108.1 . . ?
C102 C103 C104 105.5(15) . . ?
C102 C103 H10C 110.6 . . ?
C104 C103 H10C 110.6 . . ?
C102 C103 H10D 110.6 . . ?
C104 C103 H10D 110.6 . . ?
H10C C103 H10D 108.8 . . ?
C105 C104 C103 106.1(16) . . ?
C105 C104 H10E 110.5 . . ?
C103 C104 H10E 110.5 . . ?
C105 C104 H10F 110.5 . . ?
C103 C104 H10F 110.5 . . ?
H10E C104 H10F 108.7 . . ?
C104 C105 O101 105.1(15) . . ?
C104 C105 H10G 110.7 . . ?
O101 C105 H10G 110.7 . . ?
C104 C105 H10H 110.7 . . ?
O101 C105 H10H 110.7 . . ?
H10G C105 H10H 108.8 . . ?
C112 O111 C115 107.8(13) . . ?
C113 C112 O111 110(3) . . ?
C113 C112 H11A 109.8 . . ?
O111 C112 H11A 109.7 . . ?
C113 C112 H11B 109.7 . . ?
O111 C112 H11B 109.7 . . ?
H11A C112 H11B 108.2 . . ?
C114 C113 C112 106(4) . . ?
C114 C113 H11C 110.4 . . ?
C112 C113 H11C 110.4 . . ?
C114 C113 H11D 110.5 . . ?
C112 C113 H11D 110.5 . . ?
H11C C113 H11D 108.6 . . ?
C113 C114 C115 107(4) . . ?
C113 C114 H11E 110.2 . . ?
C115 C114 H11E 110.2 . . ?
C113 C114 H11F 110.3 . . ?
C115 C114 H11F 110.2 . . ?
H11E C114 H11F 108.5 . . ?
O111 C115 C114 96(2) . . ?
O111 C115 H11G 112.5 . . ?
C114 C115 H11G 112.5 . . ?
O111 C115 H11H 112.5 . . ?
C114 C115 H11H 112.5 . . ?
H11G C115 H11H 110.0 . . ?
C212 O211 C215 107.8(13) . . ?
O211 C212 C213 104(3) . . ?
O211 C212 H21A 111.0 . . ?
C213 C212 H21A 111.0 . . ?
O211 C212 H21B 111.0 . . ?
C213 C212 H21B 111.0 . . ?
H21A C212 H21B 109.0 . . ?
C214 C213 C212 106(4) . . ?
C214 C213 H21C 110.6 . . ?
C212 C213 H21C 110.6 . . ?
C214 C213 H21D 110.6 . . ?
C212 C213 H21D 110.6 . . ?
H21C C213 H21D 108.7 . . ?
C213 C214 C215 105(3) . . ?
C213 C214 H21E 110.8 . . ?
C215 C214 H21E 110.8 . . ?
C213 C214 H21F 110.7 . . ?
C215 C214 H21F 110.7 . . ?
H21E C214 H21F 108.8 . . ?
C214 C215 O211 110(2) . . ?
C214 C215 H21G 109.6 . . ?
O211 C215 H21G 109.6 . . ?
C214 C215 H21H 109.6 . . ?
O211 C215 H21H 109.6 . . ?
H21G C215 H21H 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
C5 O1 C2 C3 8.5(15) . . . . ?
Ba1 O1 C2 C3 -171.6(9) . . . . ?
O1 C2 C3 C4 12.8(16) . . . . ?
C2 C3 C4 C5 -28.7(15) . . . . ?
C2 O1 C5 C4 -26.9(15) . . . . ?
Ba1 O1 C5 C4 153.2(8) . . . . ?
C3 C4 C5 O1 34.4(14) . . . . ?
C15A O11A C12A C13A 16(2) . . . . ?
Ba1 O11A C12A C13A -164.4(15) . . . . ?
O11A C12A C13A C14A -43(2) . . . . ?
C12A C13A C14A C15A 48(2) . . . . ?
C12A O11A C15A C14A 17.2(18) . . . . ?
Ba1 O11A C15A C14A -162.8(13) . . . . ?
C13A C14A C15A O11A -42(2) . . . . ?
C15B O11B C12B C13B -10.3(19) . . . . ?
Ba1 O11B C12B C13B 169.7(14) . . . . ?
O11B C12B C13B C14B 38(3) . . . . ?
C12B C13B C14B C15B -47(3) . . . . ?
C12B O11B C15B C14B -20(2) . . . . ?
Ba1 O11B C15B C14B 160.2(15) . . . . ?
C13B C14B C15B O11B 42(3) . . . . ?
C27 P1 C21 C26 -178.8(9) . . . . ?
Ba1 P1 C21 C26 62.1(10) . . . . ?
C27 P1 C21 C22 1.4(11) . . . . ?
Ba1 P1 C21 C22 -117.7(10) . . . . ?
C26 C21 C22 C23 0.8(18) . . . . ?
P1 C21 C22 C23 -179.5(10) . . . . ?
C21 C22 C23 C24 3(2) . . . . ?
C22 C23 C24 C25 -3(2) . . . . ?
C23 C24 C25 C26 0(2) . . . . ?
C24 C25 C26 C21 3(2) . . . . ?
C22 C21 C26 C25 -3.7(18) . . . . ?
P1 C21 C26 C25 176.5(10) . . . . ?
C21 P1 C27 C32 84.3(10) . . . . ?
Ba1 P1 C27 C32 -156.6(8) . . . . ?
C21 P1 C27 C28 -98.3(9) . . . . ?
Ba1 P1 C27 C28 20.7(10) . . . . ?
C32 C27 C28 C29 0.4(16) . . . . ?
P1 C27 C28 C29 -177.1(9) . . . . ?
C27 C28 C29 C30 -0.3(18) . . . . ?
C28 C29 C30 C31 -1.5(19) . . . . ?
C29 C30 C31 C32 3(2) . . . . ?
C28 C27 C32 C31 1.2(17) . . . . ?
P1 C27 C32 C31 178.7(9) . . . . ?
C30 C31 C32 C27 -3.0(19) . . . . ?
C54 N41 C42 C47 -97.6(11) . . . . ?
Ba1 N41 C42 C47 67.7(9) . . . . ?
C54 N41 C42 C43 85.4(11) . . . . ?
Ba1 N41 C42 C43 -109.4(9) . . . . ?
C47 C42 C43 C44 -0.3(14) . . . . ?
N41 C42 C43 C44 176.7(9) . . . . ?
C47 C42 C43 C48 177.3(10) . . . . ?
N41 C42 C43 C48 -5.7(14) . . . . ?
C42 C43 C44 C45 -0.4(16) . . . . ?
C48 C43 C44 C45 -178.1(11) . . . . ?
C43 C44 C45 C46 0.9(18) . . . . ?
C44 C45 C46 C47 -0.7(19) . . . . ?
C45 C46 C47 C42 0.1(17) . . . . ?
C45 C46 C47 C51 174.4(11) . . . . ?
C43 C42 C47 C46 0.5(15) . . . . ?
N41 C42 C47 C46 -176.6(9) . . . . ?
C43 C42 C47 C51 -173.8(10) . . . . ?
N41 C42 C47 C51 9.1(14) . . . . ?
C44 C43 C48 C50 84.1(13) . . . . ?
C42 C43 C48 C50 -93.4(12) . . . . ?
C44 C43 C48 C49 -37.9(14) . . . . ?
C42 C43 C48 C49 144.6(10) . . . . ?
C46 C47 C51 C52 -82.5(14) . . . . ?
C42 C47 C51 C52 91.6(13) . . . . ?
C46 C47 C51 C53 41.6(16) . . . . ?
C42 C47 C51 C53 -144.4(12) . . . . ?
C42 N41 C54 C55 178.4(9) . . . . ?
Ba1 N41 C54 C55 14.9(14) . . . . ?
N41 C54 C55 C56 -168.8(9) . . . . ?
N41 C54 C55 C60 12.8(16) . . . . ?
C60 C55 C56 C57 -4.6(14) . . . . ?
C54 C55 C56 C57 176.9(9) . . . . ?
C55 C56 C57 C58 2.4(14) . . . . ?
C55 C56 C57 C61 177.9(9) . . . . ?
C56 C57 C58 C59 0.2(13) . . . . ?
C61 C57 C58 C59 -175.4(9) . . . . ?
C57 C58 C59 C89 178.1(9) . . . . ?
C57 C58 C59 C60 -0.4(13) . . . . ?
C90 N10 C60 C55 178.7(9) . . . . ?
Ba1 N10 C60 C55 -47.8(12) . . . . ?
C90 N10 C60 C59 1.2(10) . . . . ?
Ba1 N10 C60 C59 134.8(6) . . . . ?
C56 C55 C60 N10 -173.2(9) . . . . ?
C54 C55 C60 N10 5.1(16) . . . . ?
C56 C55 C60 C59 4.1(13) . . . . ?
C54 C55 C60 C59 -177.6(9) . . . . ?
C58 C59 C60 N10 176.0(8) . . . . ?
C89 C59 C60 N10 -3.0(10) . . . . ?
C58 C59 C60 C55 -1.8(13) . . . . ?
C89 C59 C60 C55 179.3(8) . . . . ?
C56 C57 C61 C62 8.2(14) . . . . ?
C58 C57 C61 C62 -176.4(10) . . . . ?
C56 C57 C61 C63 -111.3(11) . . . . ?
C58 C57 C61 C63 64.0(13) . . . . ?
C56 C57 C61 C64 129.2(11) . . . . ?
C58 C57 C61 C64 -55.5(13) . . . . ?
C84 N71 C72 C73 -79.4(10) . . . . ?
Ba1 N71 C72 C73 104.8(8) . . . . ?
C84 N71 C72 C77 106.2(9) . . . . ?
Ba1 N71 C72 C77 -69.6(9) . . . . ?
C77 C72 C73 C74 -0.6(13) . . . . ?
N71 C72 C73 C74 -175.0(8) . . . . ?
C77 C72 C73 C78 179.3(8) . . . . ?
N71 C72 C73 C78 4.9(12) . . . . ?
C72 C73 C74 C75 0.4(14) . . . . ?
C78 C73 C74 C75 -179.5(9) . . . . ?
C73 C74 C75 C76 0.2(15) . . . . ?
C74 C75 C76 C77 -0.6(15) . . . . ?
C75 C76 C77 C72 0.4(14) . . . . ?
C75 C76 C77 C81 -174.5(9) . . . . ?
C73 C72 C77 C76 0.2(13) . . . . ?
N71 C72 C77 C76 174.5(8) . . . . ?
C73 C72 C77 C81 175.2(8) . . . . ?
N71 C72 C77 C81 -10.5(12) . . . . ?
C74 C73 C78 C80 45.5(12) . . . . ?
C72 C73 C78 C80 -134.4(9) . . . . ?
C74 C73 C78 C79 -77.8(11) . . . . ?
C72 C73 C78 C79 102.3(10) . . . . ?
C76 C77 C81 C83 85.2(10) . . . . ?
C72 C77 C81 C83 -89.7(10) . . . . ?
C76 C77 C81 C82 -39.1(12) . . . . ?
C72 C77 C81 C82 146.0(9) . . . . ?
C72 N71 C84 C85 164.1(8) . . . . ?
Ba1 N71 C84 C85 -20.3(12) . . . . ?
N71 C84 C85 C86 164.3(9) . . . . ?
N71 C84 C85 C90 -21.7(14) . . . . ?
C90 C85 C86 C87 1.3(13) . . . . ?
C84 C85 C86 C87 175.7(9) . . . . ?
C85 C86 C87 C88 -4.8(14) . . . . ?
C85 C86 C87 C91 172.8(10) . . . . ?
C86 C87 C88 C89 3.0(14) . . . . ?
C91 C87 C88 C89 -174.6(10) . . . . ?
C87 C88 C89 C59 -177.3(9) . . . . ?
C87 C88 C89 C90 2.1(13) . . . . ?
C58 C59 C89 C88 4.0(18) . . . . ?
C60 C59 C89 C88 -177.2(9) . . . . ?
C58 C59 C89 C90 -175.4(9) . . . . ?
C60 C59 C89 C90 3.3(9) . . . . ?
C60 N10 C90 C85 -175.4(8) . . . . ?
Ba1 N10 C90 C85 48.8(11) . . . . ?
C60 N10 C90 C89 1.0(9) . . . . ?
Ba1 N10 C90 C89 -134.8(6) . . . . ?
C86 C85 C90 N10 -179.9(8) . . . . ?
C84 C85 C90 N10 5.9(14) . . . . ?
C86 C85 C90 C89 4.0(12) . . . . ?
C84 C85 C90 C89 -170.2(8) . . . . ?
C88 C89 C90 N10 177.6(8) . . . . ?
C59 C89 C90 N10 -2.8(10) . . . . ?
C88 C89 C90 C85 -5.6(12) . . . . ?
C59 C89 C90 C85 173.9(8) . . . . ?
C86 C87 C91 C92 14.8(17) . . . . ?
C88 C87 C91 C92 -167.6(11) . . . . ?
C86 C87 C91 C94 139.0(12) . . . . ?
C88 C87 C91 C94 -43.4(16) . . . . ?
C86 C87 C91 C93 -103.3(13) . . . . ?
C88 C87 C91 C93 74.2(14) . . . . ?
C105 O101 C102 C103 -19(3) . . . . ?
O101 C102 C103 C104 9(3) . . . . ?
C102 C103 C104 C105 5(3) . . . . ?
C103 C104 C105 O101 -16(3) . . . . ?
C102 O101 C105 C104 22(3) . . . . ?
C115 O111 C112 C113 11(3) . . . . ?
O111 C112 C113 C114 13(5) . . . . ?
C112 C113 C114 C115 -31(5) . . . . ?
C112 O111 C115 C114 -26(2) . . . . ?
C113 C114 C115 O111 35(4) . . . . ?
C215 O211 C212 C213 0(3) . . . . ?
O211 C212 C213 C214 -17(4) . . . . ?
C212 C213 C214 C215 26(5) . . . . ?
C213 C214 C215 O211 -28(4) . . . . ?
C212 O211 C215 C214 17(3) . . . . ?

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

#...............................................................................
# .RES SHELXL file: sqz.res
#...............................................................................



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

#...............................................................................
# .FAB SHELXL file: sqz.fab
#...............................................................................


####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 2314380'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL' 'ISCR CNRS Univ Rennes'
_audit_update_record             
;
2024-03-18 deposited with the CCDC.	2024-03-21 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 07 avril 2021                                            #
#------------------------------------------------------------------------------#


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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C70 H40 B2 Ba F30 O2 P2, C7 H8'
_chemical_formula_sum            'C77 H48 B2 Ba F30 O2 P2'
_chemical_formula_weight         1796.05
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND 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                   49.3823(17)
_cell_length_b                   14.4529(5)
_cell_length_c                   21.5081(8)
_cell_angle_alpha                90
_cell_angle_beta                 107.6180(10)
_cell_angle_gamma                90
_cell_volume                     14630.7(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9943
_cell_measurement_theta_min      2.3321
_cell_measurement_theta_max      27.1084
_cell_measurement_wavelength     0.710730


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

_diffrn_orient_matrix_UB_11      0.0054089
_diffrn_orient_matrix_UB_21      -0.0200143
_diffrn_orient_matrix_UB_31      -0.0046471
_diffrn_orient_matrix_UB_12      0.0529972
_diffrn_orient_matrix_UB_22      0.0040371
_diffrn_orient_matrix_UB_32      0.0442974
_diffrn_orient_matrix_UB_13      -0.0236880
_diffrn_orient_matrix_UB_23      -0.0292758
_diffrn_orient_matrix_UB_33      0.0310083


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

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             7136
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.711
_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  0.697
_exptl_absorpt_correction_T_max  0.849

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

# Software                   : BIS 2014.5.0.0/23-May-2014 && APEX2_2014.11-0   #
# Number of scans            :        3                                        #
# Total number of frames     :      492                                        #
# Total length of scans      :   246.00 (deg.)                                 #
# Rotation speed             :    40.00 sec./deg.                              #
# Total exposition time      :      2 h  44.0 min.                             #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range  Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Omega   20.0  0.50    35.0   186   93.0  344.0  343.9  212.7  330.3 150.0 #
#  2 Omega   20.0  0.50    35.0   189   94.5  345.6  341.7  294.6  335.3 150.0 #
#  3 Omega   20.0  0.50    35.0   117   58.5  344.0  342.7   36.2  295.9 150.0 #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'APEXII Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.39
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0492
_diffrn_reflns_av_r_equivalents  0.0331
_diffrn_reflns_number            43203
_diffrn_reflns_limit_h_min       -64
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.205
_diffrn_reflns_theta_max         27.514
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.976
_reflns_number_total             16431
_reflns_number_gt                12168
_reflns_threshold_expression     >2sigma(I)

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

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

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019_2 (Sheldrick, 2019)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2024)'

#------------------------------------------------------------------------------#
#                            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)+(0.0776P)²+1.7129P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         16431
_refine_ls_number_parameters     1042
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1302
_refine_ls_wR_factor_gt          0.1138
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.038
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.081

#------------------------------------------------------------------------------#
#               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'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.37385(2) 0.28215(2) 0.40135(2) 0.02809(7) Uani 1 1 d . . . . .
O1 O 0.35463(5) 0.15318(17) 0.31319(11) 0.0418(6) Uani 1 1 d . . . . .
C2 C 0.33573(8) 0.0742(3) 0.30793(19) 0.0478(9) Uani 1 1 d . . . . .
H2A H 0.327328 0.075947 0.344268 0.057 Uiso 1 1 calc R U . . .
H2B H 0.346844 0.016300 0.311868 0.057 Uiso 1 1 calc R U . . .
C3 C 0.31246(8) 0.0740(3) 0.24454(19) 0.0492(10) Uani 1 1 d . . . . .
H3A H 0.299672 0.127188 0.243314 0.059 Uiso 1 1 calc R U . . .
H3B H 0.301169 0.016582 0.241002 0.059 Uiso 1 1 calc R U . . .
C4 C 0.32431(8) 0.0801(3) 0.18675(18) 0.0465(9) Uani 1 1 d . . . . .
H4A H 0.334407 0.022089 0.183345 0.056 Uiso 1 1 calc R U . . .
H4B H 0.308509 0.088084 0.145860 0.056 Uiso 1 1 calc R U . . .
C5 C 0.34448(7) 0.1607(3) 0.19564(17) 0.0420(9) Uani 1 1 d . . . . .
H5A H 0.333881 0.219373 0.193503 0.050 Uiso 1 1 calc R U . . .
H5B H 0.353366 0.161043 0.160101 0.050 Uiso 1 1 calc R U . . .
C6 C 0.36727(7) 0.1535(3) 0.26080(16) 0.0428(9) Uani 1 1 d . . . . .
H6A H 0.378295 0.095939 0.262286 0.051 Uiso 1 1 calc R U . . .
H6B H 0.380471 0.206573 0.266246 0.051 Uiso 1 1 calc R U . . .
O11A O 0.41894(5) 0.3300(2) 0.36556(13) 0.0499(7) Uani 0.5 1 d . . P A 1
C12A C 0.42943(11) 0.4229(3) 0.3618(3) 0.0778(16) Uani 0.5 1 d . . P A 1
H12A H 0.413022 0.461749 0.338181 0.093 Uiso 0.5 1 calc R U P A 1
H12B H 0.436539 0.447354 0.406851 0.093 Uiso 0.5 1 calc R U P A 1
C13A C 0.4480(3) 0.4343(12) 0.3361(7) 0.091(3) Uani 0.5 1 d . U P A 1
H13A H 0.457892 0.492514 0.354052 0.109 Uiso 0.5 1 calc R U P A 1
H13B H 0.438372 0.445557 0.289224 0.109 Uiso 0.5 1 calc R U P A 1
C14A C 0.4710(3) 0.3625(12) 0.3398(7) 0.077(3) Uani 0.5 1 d . U P A 1
H14A H 0.477338 0.366684 0.300402 0.092 Uiso 0.5 1 calc R U P A 1
H14B H 0.487631 0.374871 0.378414 0.092 Uiso 0.5 1 calc R U P A 1
C15A C 0.4598(4) 0.2679(13) 0.3448(8) 0.089(3) Uani 0.5 1 d . U P A 1
H15A H 0.451840 0.242810 0.300134 0.106 Uiso 0.5 1 calc R U P A 1
H15B H 0.475967 0.227750 0.368033 0.106 Uiso 0.5 1 calc R U P A 1
C16A C 0.44056(11) 0.2621(4) 0.3742(3) 0.0797(17) Uani 0.5 1 d . . P A 1
H16A H 0.450634 0.258783 0.421511 0.096 Uiso 0.5 1 calc R U P A 1
H16B H 0.430893 0.201836 0.361704 0.096 Uiso 0.5 1 calc R U P A 1
O11B O 0.41894(5) 0.3300(2) 0.36556(13) 0.0499(7) Uani 0.5 1 d . . P A 2
C12B C 0.42943(11) 0.4229(3) 0.3618(3) 0.0778(16) Uani 0.5 1 d . . P A 2
H12C H 0.443971 0.438589 0.403468 0.093 Uiso 0.5 1 calc R U P A 2
H12D H 0.413610 0.467697 0.354838 0.093 Uiso 0.5 1 calc R U P A 2
C13B C 0.4425(3) 0.4302(9) 0.3052(5) 0.060(2) Uani 0.5 1 d . U P A 2
H13C H 0.427615 0.419878 0.263146 0.071 Uiso 0.5 1 calc R U P A 2
H13D H 0.450424 0.493063 0.304458 0.071 Uiso 0.5 1 calc R U P A 2
C14B C 0.4656(3) 0.3598(11) 0.3136(6) 0.063(2) Uani 0.5 1 d . U P A 2
H14C H 0.481416 0.372784 0.353743 0.076 Uiso 0.5 1 calc R U P A 2
H14D H 0.473155 0.361326 0.275905 0.076 Uiso 0.5 1 calc R U P A 2
C15B C 0.4526(3) 0.2651(10) 0.3185(5) 0.060(2) Uani 0.5 1 d . U P A 2
H15C H 0.437412 0.251854 0.277425 0.072 Uiso 0.5 1 calc R U P A 2
H15D H 0.467383 0.216739 0.324522 0.072 Uiso 0.5 1 calc R U P A 2
C16B C 0.44056(11) 0.2621(4) 0.3742(3) 0.0797(17) Uani 0.5 1 d . . P A 2
H16C H 0.432538 0.199931 0.376774 0.096 Uiso 0.5 1 calc R U P A 2
H16D H 0.455805 0.273702 0.415497 0.096 Uiso 0.5 1 calc R U P A 2
P1 P 0.33256(2) 0.45372(6) 0.32576(4) 0.02703(18) Uani 1 1 d . . . . .
C21 C 0.35740(7) 0.5387(2) 0.30987(16) 0.0311(7) Uani 1 1 d . . . . .
C22 C 0.37070(7) 0.6063(2) 0.35421(17) 0.0383(8) Uani 1 1 d . . . . .
H22 H 0.365369 0.614475 0.392749 0.046 Uiso 1 1 calc R U . . .
C23 C 0.39172(8) 0.6625(3) 0.3435(2) 0.0495(10) Uani 1 1 d . . . . .
H23 H 0.400512 0.708448 0.374700 0.059 Uiso 1 1 calc R U . . .
C24 C 0.39987(8) 0.6522(3) 0.2883(2) 0.0516(10) Uani 1 1 d . . . . .
H24 H 0.414179 0.690801 0.280974 0.062 Uiso 1 1 calc R U . . .
C25 C 0.38707(8) 0.5855(3) 0.24385(19) 0.0481(10) Uani 1 1 d . . . . .
H25 H 0.392681 0.577806 0.205629 0.058 Uiso 1 1 calc R U . . .
C26 C 0.36615(7) 0.5292(3) 0.25375(17) 0.0390(8) Uani 1 1 d . . . . .
H26 H 0.357555 0.483390 0.222258 0.047 Uiso 1 1 calc R U . . .
C27 C 0.30716(6) 0.4366(2) 0.24481(14) 0.0294(7) Uani 1 1 d . . . . .
C28 C 0.30013(7) 0.5046(2) 0.19630(15) 0.0351(7) Uani 1 1 d . . . . .
H28 H 0.308946 0.563646 0.204811 0.042 Uiso 1 1 calc R U . . .
C29 C 0.28036(8) 0.4872(3) 0.13556(17) 0.0453(9) Uani 1 1 d . . . . .
H29 H 0.275753 0.534361 0.103256 0.054 Uiso 1 1 calc R U . . .
C30 C 0.26752(8) 0.4015(3) 0.12245(18) 0.0523(11) Uani 1 1 d . . . . .
H30 H 0.253972 0.389752 0.081276 0.063 Uiso 1 1 calc R U . . .
C31 C 0.27447(8) 0.3328(3) 0.16958(18) 0.0446(9) Uani 1 1 d . . . . .
H31 H 0.265772 0.273647 0.160471 0.053 Uiso 1 1 calc R U . . .
C32 C 0.29426(7) 0.3501(2) 0.23057(16) 0.0345(7) Uani 1 1 d . . . . .
H32 H 0.298929 0.302530 0.262516 0.041 Uiso 1 1 calc R U . . .
B41 B 0.31043(7) 0.5145(2) 0.38289(16) 0.0255(7) Uani 1 1 d . . . . .
C42 C 0.29604(7) 0.6064(2) 0.34178(15) 0.0272(7) Uani 1 1 d . . . . .
C43 C 0.30728(7) 0.6954(2) 0.35386(16) 0.0320(7) Uani 1 1 d . . . . .
C44 C 0.29666(8) 0.7716(2) 0.31626(18) 0.0371(8) Uani 1 1 d . . . . .
C45 C 0.27340(8) 0.7622(2) 0.26216(18) 0.0388(8) Uani 1 1 d . . . . .
C46 C 0.26125(7) 0.6763(2) 0.24778(16) 0.0336(7) Uani 1 1 d . . . . .
C47 C 0.27240(7) 0.6017(2) 0.28676(15) 0.0298(7) Uani 1 1 d . . . . .
F48 F 0.32986(4) 0.71288(12) 0.40626(10) 0.0404(5) Uani 1 1 d . . . . .
F49 F 0.30865(5) 0.85524(13) 0.33186(11) 0.0510(6) Uani 1 1 d . . . . .
F50 F 0.26291(5) 0.83591(14) 0.22422(11) 0.0525(6) Uani 1 1 d . . . . .
F51 F 0.23827(4) 0.66600(15) 0.19457(9) 0.0455(5) Uani 1 1 d . . . . .
F52 F 0.25842(4) 0.52095(12) 0.26941(8) 0.0326(4) Uani 1 1 d . . . . .
C53 C 0.28769(6) 0.4378(2) 0.39568(14) 0.0254(6) Uani 1 1 d . . . . .
C54 C 0.26006(6) 0.4580(2) 0.39631(14) 0.0286(7) Uani 1 1 d . . . . .
C55 C 0.24186(6) 0.3936(2) 0.40956(15) 0.0315(7) Uani 1 1 d . . . . .
C56 C 0.25060(7) 0.3049(2) 0.42465(15) 0.0317(7) Uani 1 1 d . . . . .
C57 C 0.27810(7) 0.2814(2) 0.42894(15) 0.0291(7) Uani 1 1 d . . . . .
C58 C 0.29528(6) 0.3472(2) 0.41484(14) 0.0264(6) Uani 1 1 d . . . . .
F59 F 0.24918(4) 0.54394(13) 0.38279(9) 0.0354(4) Uani 1 1 d . . . . .
F60 F 0.21504(4) 0.41801(14) 0.40622(10) 0.0427(5) Uani 1 1 d . . . . .
F61 F 0.23275(4) 0.24088(14) 0.43578(10) 0.0422(5) Uani 1 1 d . . . . .
F62 F 0.28765(4) 0.19546(13) 0.44633(10) 0.0395(5) Uani 1 1 d . . . . .
F63 F 0.32261(4) 0.31787(13) 0.42293(9) 0.0340(4) Uani 1 1 d . . . . .
C64 C 0.33091(7) 0.5381(2) 0.45809(14) 0.0287(7) Uani 1 1 d . . . . .
C65 C 0.31972(7) 0.5938(2) 0.49761(16) 0.0335(7) Uani 1 1 d . . . . .
C66 C 0.33442(8) 0.6208(2) 0.56046(17) 0.0400(8) Uani 1 1 d . . . . .
C67 C 0.36166(8) 0.5897(3) 0.58806(16) 0.0409(9) Uani 1 1 d . . . . .
C68 C 0.37342(7) 0.5319(3) 0.55363(16) 0.0384(8) Uani 1 1 d . . . . .
C69 C 0.35792(7) 0.5078(2) 0.49046(15) 0.0305(7) Uani 1 1 d . . . . .
F70 F 0.29317(4) 0.62735(14) 0.47380(9) 0.0441(5) Uani 1 1 d . . . . .
F71 F 0.32249(5) 0.67811(16) 0.59324(10) 0.0543(6) Uani 1 1 d . . . . .
F72 F 0.37658(5) 0.61737(16) 0.64852(9) 0.0559(6) Uani 1 1 d . . . . .
F73 F 0.39983(5) 0.49876(16) 0.58036(10) 0.0552(6) Uani 1 1 d . . . . .
F74 F 0.37245(4) 0.45181(13) 0.45955(9) 0.0372(4) Uani 1 1 d . . . . .
P2 P 0.39386(2) 0.11598(6) 0.50712(4) 0.02704(18) Uani 1 1 d . . . . .
C121 C 0.36983(6) 0.0187(2) 0.50310(14) 0.0298(7) Uani 1 1 d . . . . .
C122 C 0.34202(7) 0.0396(2) 0.50127(16) 0.0354(8) Uani 1 1 d . . . . .
H122 H 0.336090 0.102377 0.499541 0.042 Uiso 1 1 calc R U . . .
C123 C 0.32295(8) -0.0308(3) 0.50196(19) 0.0493(10) Uani 1 1 d . . . . .
H123 H 0.304151 -0.016135 0.501575 0.059 Uiso 1 1 calc R U . . .
C124 C 0.33134(9) -0.1219(3) 0.5032(2) 0.0554(11) Uani 1 1 d . . . . .
H124 H 0.318271 -0.169968 0.503547 0.066 Uiso 1 1 calc R U . . .
C125 C 0.35851(9) -0.1433(3) 0.50391(19) 0.0501(10) Uani 1 1 d . . . . .
H125 H 0.364120 -0.206286 0.504558 0.060 Uiso 1 1 calc R U . . .
C126 C 0.37776(8) -0.0740(2) 0.50371(16) 0.0394(8) Uani 1 1 d . . . . .
H126 H 0.396485 -0.089599 0.503984 0.047 Uiso 1 1 calc R U . . .
C127 C 0.42078(7) 0.0701(2) 0.47250(15) 0.0351(8) Uani 1 1 d . . . . .
C128 C 0.41195(8) 0.0223(3) 0.41404(17) 0.0501(10) Uani 1 1 d . . . . .
H128 H 0.392453 0.006688 0.395834 0.060 Uiso 1 1 calc R U . . .
C129 C 0.43128(10) -0.0032(4) 0.3816(2) 0.0684(14) Uani 1 1 d . . . . .
H129 H 0.425001 -0.037029 0.341976 0.082 Uiso 1 1 calc R U . . .
C130 C 0.45918(10) 0.0203(4) 0.4066(2) 0.0744(15) Uani 1 1 d . . . . .
H130 H 0.472196 0.003456 0.383852 0.089 Uiso 1 1 calc R U . . .
C131 C 0.46878(9) 0.0682(3) 0.4647(2) 0.0588(12) Uani 1 1 d . . . . .
H131 H 0.488335 0.083352 0.482188 0.071 Uiso 1 1 calc R U . . .
C132 C 0.44956(7) 0.0942(3) 0.49727(18) 0.0415(9) Uani 1 1 d . . . . .
H132 H 0.456001 0.128490 0.536673 0.050 Uiso 1 1 calc R U . . .
B141 B 0.41162(7) 0.1462(3) 0.60408(16) 0.0251(7) Uani 1 1 d . . . . .
C142 C 0.38462(6) 0.1798(2) 0.62947(14) 0.0264(6) Uani 1 1 d . . . . .
C143 C 0.37913(7) 0.1506(2) 0.68654(15) 0.0294(7) Uani 1 1 d . . . . .
C144 C 0.35597(7) 0.1796(2) 0.70443(16) 0.0330(7) Uani 1 1 d . . . . .
C145 C 0.33713(7) 0.2423(2) 0.66701(17) 0.0337(7) Uani 1 1 d . . . . .
C146 C 0.34228(7) 0.2779(2) 0.61253(16) 0.0310(7) Uani 1 1 d . . . . .
C147 C 0.36560(6) 0.2463(2) 0.59574(14) 0.0269(6) Uani 1 1 d . . . . .
F148 F 0.39720(4) 0.09455(13) 0.72916(9) 0.0381(4) Uani 1 1 d . . . . .
F149 F 0.35197(5) 0.14823(14) 0.76001(10) 0.0469(5) Uani 1 1 d . . . . .
F150 F 0.31452(4) 0.27023(14) 0.68432(11) 0.0469(5) Uani 1 1 d . . . . .
F151 F 0.32506(4) 0.34306(14) 0.57634(10) 0.0422(5) Uani 1 1 d . . . . .
F152 F 0.36970(4) 0.29011(12) 0.54278(9) 0.0336(4) Uani 1 1 d . . . . .
C153 C 0.42784(6) 0.0511(2) 0.63715(14) 0.0282(7) Uani 1 1 d . . . . .
C154 C 0.41368(6) -0.0283(2) 0.64708(15) 0.0320(7) Uani 1 1 d . . . . .
C155 C 0.42611(7) -0.1126(3) 0.66647(17) 0.0400(8) Uani 1 1 d . . . . .
C156 C 0.45509(8) -0.1225(3) 0.67829(19) 0.0481(10) Uani 1 1 d . . . . .
C157 C 0.47049(7) -0.0467(3) 0.67146(18) 0.0455(9) Uani 1 1 d . . . . .
C158 C 0.45711(7) 0.0367(3) 0.65229(15) 0.0352(8) Uani 1 1 d . . . . .
F159 F 0.38523(4) -0.02549(13) 0.63748(9) 0.0338(4) Uani 1 1 d . . . . .
F160 F 0.41060(5) -0.18640(15) 0.67280(12) 0.0537(6) Uani 1 1 d . . . . .
F163 F 0.47470(4) 0.10720(15) 0.64878(10) 0.0427(5) Uani 1 1 d . . . . .
C164 C 0.43193(6) 0.2388(2) 0.61754(15) 0.0285(7) Uani 1 1 d . . . . .
C165 C 0.44585(6) 0.2640(2) 0.68227(16) 0.0326(7) Uani 1 1 d . . . . .
C166 C 0.46034(7) 0.3451(3) 0.70119(17) 0.0391(8) Uani 1 1 d . . . . .
C167 C 0.46193(7) 0.4087(3) 0.6547(2) 0.0454(9) Uani 1 1 d . . . . .
C168 C 0.44929(7) 0.3867(3) 0.59031(19) 0.0440(9) Uani 1 1 d . . . . .
C169 C 0.43499(6) 0.3046(2) 0.57423(15) 0.0335(7) Uani 1 1 d . . . . .
F170 F 0.44488(4) 0.20600(14) 0.73075(9) 0.0394(5) Uani 1 1 d . . . . .
F171 F 0.47272(4) 0.36456(16) 0.76460(10) 0.0517(6) Uani 1 1 d . . . . .
F172 F 0.47578(5) 0.48940(16) 0.67194(13) 0.0644(7) Uani 1 1 d . . . . .
F173 F 0.45023(5) 0.44748(16) 0.54336(12) 0.0620(7) Uani 1 1 d . . . . .
F174 F 0.42288(4) 0.29198(14) 0.50812(9) 0.0401(5) Uani 1 1 d . . . . .
F161 F 0.46784(5) -0.20519(17) 0.69579(15) 0.0720(8) Uani 1 1 d . . . . .
F162 F 0.49881(4) -0.05440(18) 0.68344(12) 0.0631(7) Uani 1 1 d . . . . .
C201 C 0.4347(2) 0.7048(5) 0.5405(4) 0.141(3) Uani 1 1 d . U . . .
H20A H 0.425635 0.764987 0.541315 0.212 Uiso 1 1 calc R U . . .
H20B H 0.420033 0.658326 0.521644 0.212 Uiso 1 1 calc R U . . .
H20C H 0.445357 0.686675 0.585095 0.212 Uiso 1 1 calc R U . . .
C202 C 0.45502(9) 0.7117(3) 0.4989(2) 0.0926(19) Uani 1 1 d G U . . .
C203 C 0.47022(11) 0.6340(3) 0.4909(2) 0.122(2) Uani 1 1 d G U . . .
H203 H 0.469763 0.579425 0.515198 0.147 Uiso 1 1 calc R U . . .
C204 C 0.48610(10) 0.6362(3) 0.4475(3) 0.144(3) Uani 1 1 d G U . . .
H204 H 0.496492 0.583067 0.442070 0.172 Uiso 1 1 calc R U . . .
C205 C 0.48678(9) 0.7161(3) 0.4120(2) 0.0923(19) Uani 1 1 d G U . . .
H205 H 0.497627 0.717538 0.382317 0.111 Uiso 1 1 calc R U . . .
C206 C 0.47157(11) 0.7938(3) 0.4200(2) 0.135(3) Uani 1 1 d G U . . .
H206 H 0.472034 0.848368 0.395693 0.162 Uiso 1 1 calc R U . . .
C207 C 0.45570(10) 0.7916(3) 0.4634(3) 0.127(3) Uani 1 1 d G U . . .
H207 H 0.445305 0.844727 0.468822 0.152 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 O1 2.623(2) . ?
Ba1 O11B 2.658(2) . ?
Ba1 O11A 2.658(2) . ?
Ba1 F63 2.7557(17) . ?
Ba1 F74 2.7634(19) . ?
Ba1 F174 2.7912(18) . ?
Ba1 F152 3.1120(18) . ?
Ba1 P2 3.2495(8) . ?
Ba1 P1 3.3080(8) . ?
O1 C6 1.444(4) . ?
O1 C2 1.457(4) . ?
C2 C3 1.494(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.528(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.506(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.512(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
O11A C16A 1.421(5) . ?
O11A C12A 1.450(5) . ?
C12A C13A 1.218(15) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.52(2) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A C15A 1.49(2) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A C16A 1.294(17) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
O11B C16B 1.421(5) . ?
O11B C12B 1.450(5) . ?
C12B C13B 1.546(11) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C14B 1.498(18) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B C15B 1.529(19) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B C16B 1.489(13) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
P1 C27 1.829(3) . ?
P1 C21 1.840(3) . ?
P1 B41 2.071(3) . ?
C21 C22 1.384(5) . ?
C21 C26 1.406(4) . ?
C22 C23 1.391(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.373(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.370(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.394(5) . ?
C27 C28 1.399(4) . ?
C28 C29 1.397(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.381(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.401(5) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
B41 C42 1.634(5) . ?
B41 C53 1.659(5) . ?
B41 C64 1.663(4) . ?
C42 C47 1.390(4) . ?
C42 C43 1.394(4) . ?
C43 F48 1.348(4) . ?
C43 C44 1.373(5) . ?
C44 F49 1.344(4) . ?
C44 C45 1.372(5) . ?
C45 F50 1.347(4) . ?
C45 C46 1.373(5) . ?
C46 F51 1.354(4) . ?
C46 C47 1.375(5) . ?
C47 F52 1.349(4) . ?
C53 C58 1.390(4) . ?
C53 C54 1.399(4) . ?
C54 F59 1.350(3) . ?
C54 C55 1.382(4) . ?
C55 F60 1.351(3) . ?
C55 C56 1.361(5) . ?
C56 F61 1.348(4) . ?
C56 C57 1.375(4) . ?
C57 F62 1.341(3) . ?
C57 C58 1.369(4) . ?
C58 F63 1.375(3) . ?
C64 C69 1.376(4) . ?
C64 C65 1.399(4) . ?
C65 F70 1.345(4) . ?
C65 C66 1.383(5) . ?
C66 F71 1.335(4) . ?
C66 C67 1.371(5) . ?
C67 F72 1.347(4) . ?
C67 C68 1.358(5) . ?
C68 F73 1.344(4) . ?
C68 C69 1.387(4) . ?
C69 F74 1.379(4) . ?
P2 C121 1.825(3) . ?
P2 C127 1.833(3) . ?
P2 B141 2.050(3) . ?
C121 C126 1.395(5) . ?
C121 C122 1.395(4) . ?
C122 C123 1.390(5) . ?
C122 H122 0.9500 . ?
C123 C124 1.378(6) . ?
C123 H123 0.9500 . ?
C124 C125 1.373(6) . ?
C124 H124 0.9500 . ?
C125 C126 1.382(5) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C127 C128 1.384(5) . ?
C127 C132 1.403(5) . ?
C128 C129 1.391(5) . ?
C128 H128 0.9500 . ?
C129 C130 1.362(7) . ?
C129 H129 0.9500 . ?
C130 C131 1.380(7) . ?
C130 H130 0.9500 . ?
C131 C132 1.391(5) . ?
C131 H131 0.9500 . ?
C132 H132 0.9500 . ?
B141 C153 1.641(5) . ?
B141 C164 1.644(5) . ?
B141 C142 1.659(4) . ?
C142 C147 1.386(4) . ?
C142 C143 1.399(4) . ?
C143 F148 1.341(4) . ?
C143 C144 1.378(4) . ?
C144 F149 1.348(4) . ?
C144 C145 1.371(5) . ?
C145 F150 1.342(4) . ?
C145 C146 1.372(5) . ?
C146 F151 1.347(4) . ?
C146 C147 1.385(4) . ?
C147 F152 1.370(3) . ?
C153 C154 1.393(5) . ?
C153 C158 1.398(4) . ?
C154 F159 1.357(3) . ?
C154 C155 1.372(5) . ?
C155 F160 1.343(4) . ?
C155 C156 1.383(5) . ?
C156 F161 1.351(4) . ?
C156 C157 1.366(6) . ?
C157 F162 1.348(4) . ?
C157 C158 1.377(5) . ?
C158 F163 1.356(4) . ?
C164 C169 1.371(5) . ?
C164 C165 1.402(4) . ?
C165 F170 1.350(4) . ?
C165 C166 1.368(5) . ?
C166 F171 1.345(4) . ?
C166 C167 1.378(5) . ?
C167 F172 1.346(4) . ?
C167 C168 1.373(5) . ?
C168 F173 1.350(4) . ?
C168 C169 1.371(5) . ?
C169 F174 1.378(4) . ?
C201 C202 1.539(8) . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
C202 C203 1.3900 . ?
C202 C207 1.3900 . ?
C203 C204 1.3900 . ?
C203 H203 0.9500 . ?
C204 C205 1.3900 . ?
C204 H204 0.9500 . ?
C205 C206 1.3900 . ?
C205 H205 0.9500 . ?
C206 C207 1.3900 . ?
C206 H206 0.9500 . ?
C207 H207 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ba1 O11B 97.31(8) . . ?
O1 Ba1 O11A 97.31(8) . . ?
O1 Ba1 F63 96.03(7) . . ?
O11B Ba1 F63 153.15(7) . . ?
O11A Ba1 F63 153.15(7) . . ?
O1 Ba1 F74 154.79(7) . . ?
O11B Ba1 F74 92.18(8) . . ?
O11A Ba1 F74 92.18(8) . . ?
F63 Ba1 F74 66.88(6) . . ?
O1 Ba1 F174 131.67(7) . . ?
O11B Ba1 F174 68.34(7) . . ?
O11A Ba1 F174 68.34(7) . . ?
F63 Ba1 F174 117.65(6) . . ?
F74 Ba1 F174 73.54(6) . . ?
O1 Ba1 F152 128.05(6) . . ?
O11B Ba1 F152 125.59(7) . . ?
O11A Ba1 F152 125.59(7) . . ?
F63 Ba1 F152 59.54(5) . . ?
F74 Ba1 F152 60.42(5) . . ?
F174 Ba1 F152 59.42(5) . . ?
O1 Ba1 P2 87.00(6) . . ?
O11B Ba1 P2 106.93(6) . . ?
O11A Ba1 P2 106.93(6) . . ?
F63 Ba1 P2 96.94(4) . . ?
F74 Ba1 P2 112.50(4) . . ?
F174 Ba1 P2 57.13(4) . . ?
F152 Ba1 P2 55.88(4) . . ?
O1 Ba1 P1 98.22(6) . . ?
O11B Ba1 P1 96.21(6) . . ?
O11A Ba1 P1 96.21(6) . . ?
F63 Ba1 P1 58.78(4) . . ?
F74 Ba1 P1 57.41(4) . . ?
F174 Ba1 P1 128.20(4) . . ?
F152 Ba1 P1 103.86(3) . . ?
P2 Ba1 P1 155.47(2) . . ?
C6 O1 C2 111.1(3) . . ?
C6 O1 Ba1 114.5(2) . . ?
C2 O1 Ba1 134.1(2) . . ?
O1 C2 C3 111.7(3) . . ?
O1 C2 H2A 109.3 . . ?
C3 C2 H2A 109.3 . . ?
O1 C2 H2B 109.3 . . ?
C3 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
C2 C3 C4 111.4(3) . . ?
C2 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C5 C4 C3 110.0(3) . . ?
C5 C4 H4A 109.7 . . ?
C3 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C4 C5 C6 110.0(3) . . ?
C4 C5 H5A 109.7 . . ?
C6 C5 H5A 109.7 . . ?
C4 C5 H5B 109.7 . . ?
C6 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
O1 C6 C5 110.3(3) . . ?
O1 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
O1 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C16A O11A C12A 112.4(3) . . ?
C16A O11A Ba1 116.4(2) . . ?
C12A O11A Ba1 127.0(2) . . ?
C13A C12A O11A 118.8(9) . . ?
C13A C12A H12A 107.6 . . ?
O11A C12A H12A 107.6 . . ?
C13A C12A H12B 107.6 . . ?
O11A C12A H12B 107.6 . . ?
H12A C12A H12B 107.1 . . ?
C12A C13A C14A 122.5(13) . . ?
C12A C13A H13A 106.7 . . ?
C14A C13A H13A 106.7 . . ?
C12A C13A H13B 106.7 . . ?
C14A C13A H13B 106.7 . . ?
H13A C13A H13B 106.6 . . ?
C15A C14A C13A 110.0(12) . . ?
C15A C14A H14A 109.7 . . ?
C13A C14A H14A 109.7 . . ?
C15A C14A H14B 109.7 . . ?
C13A C14A H14B 109.7 . . ?
H14A C14A H14B 108.2 . . ?
C16A C15A C14A 116.0(13) . . ?
C16A C15A H15A 108.3 . . ?
C14A C15A H15A 108.3 . . ?
C16A C15A H15B 108.3 . . ?
C14A C15A H15B 108.3 . . ?
H15A C15A H15B 107.4 . . ?
C15A C16A O11A 121.7(9) . . ?
C15A C16A H16A 106.9 . . ?
O11A C16A H16A 106.9 . . ?
C15A C16A H16B 106.9 . . ?
O11A C16A H16B 106.9 . . ?
H16A C16A H16B 106.7 . . ?
C16B O11B C12B 112.4(3) . . ?
C16B O11B Ba1 116.4(2) . . ?
C12B O11B Ba1 127.0(2) . . ?
O11B C12B C13B 110.4(6) . . ?
O11B C12B H12C 109.6 . . ?
C13B C12B H12C 109.6 . . ?
O11B C12B H12D 109.6 . . ?
C13B C12B H12D 109.6 . . ?
H12C C12B H12D 108.1 . . ?
C14B C13B C12B 110.1(8) . . ?
C14B C13B H13C 109.6 . . ?
C12B C13B H13C 109.6 . . ?
C14B C13B H13D 109.6 . . ?
C12B C13B H13D 109.6 . . ?
H13C C13B H13D 108.2 . . ?
C13B C14B C15B 107.2(10) . . ?
C13B C14B H14C 110.3 . . ?
C15B C14B H14C 110.3 . . ?
C13B C14B H14D 110.3 . . ?
C15B C14B H14D 110.3 . . ?
H14C C14B H14D 108.5 . . ?
C16B C15B C14B 111.1(9) . . ?
C16B C15B H15C 109.4 . . ?
C14B C15B H15C 109.4 . . ?
C16B C15B H15D 109.4 . . ?
C14B C15B H15D 109.4 . . ?
H15C C15B H15D 108.0 . . ?
O11B C16B C15B 110.0(6) . . ?
O11B C16B H16C 109.7 . . ?
C15B C16B H16C 109.7 . . ?
O11B C16B H16D 109.7 . . ?
C15B C16B H16D 109.7 . . ?
H16C C16B H16D 108.2 . . ?
C27 P1 C21 102.56(14) . . ?
C27 P1 B41 106.82(14) . . ?
C21 P1 B41 109.15(15) . . ?
C27 P1 Ba1 120.63(11) . . ?
C21 P1 Ba1 104.21(10) . . ?
B41 P1 Ba1 112.57(10) . . ?
C22 C21 C26 117.1(3) . . ?
C22 C21 P1 123.2(2) . . ?
C26 C21 P1 119.3(3) . . ?
C21 C22 C23 121.4(3) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C24 C23 C22 120.6(4) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 119.1(4) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C24 C25 C26 121.0(4) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C25 C26 C21 120.8(4) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
C32 C27 C28 118.2(3) . . ?
C32 C27 P1 117.8(2) . . ?
C28 C27 P1 124.0(3) . . ?
C29 C28 C27 121.1(3) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C30 C29 C28 120.0(4) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 119.8(3) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C30 C31 C32 120.3(4) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C27 C32 C31 120.6(3) . . ?
C27 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C42 B41 C53 115.3(2) . . ?
C42 B41 C64 113.3(3) . . ?
C53 B41 C64 102.6(2) . . ?
C42 B41 P1 104.2(2) . . ?
C53 B41 P1 108.7(2) . . ?
C64 B41 P1 112.9(2) . . ?
C47 C42 C43 112.9(3) . . ?
C47 C42 B41 122.5(3) . . ?
C43 C42 B41 124.4(3) . . ?
F48 C43 C44 114.5(3) . . ?
F48 C43 C42 120.7(3) . . ?
C44 C43 C42 124.8(3) . . ?
F49 C44 C45 119.6(3) . . ?
F49 C44 C43 120.9(3) . . ?
C45 C44 C43 119.5(3) . . ?
F50 C45 C44 120.3(3) . . ?
F50 C45 C46 121.1(3) . . ?
C44 C45 C46 118.5(3) . . ?
F51 C46 C45 119.2(3) . . ?
F51 C46 C47 120.5(3) . . ?
C45 C46 C47 120.3(3) . . ?
F52 C47 C46 115.6(3) . . ?
F52 C47 C42 120.4(3) . . ?
C46 C47 C42 124.0(3) . . ?
C58 C53 C54 111.7(3) . . ?
C58 C53 B41 122.9(3) . . ?
C54 C53 B41 125.0(3) . . ?
F59 C54 C55 115.0(3) . . ?
F59 C54 C53 121.0(3) . . ?
C55 C54 C53 124.0(3) . . ?
F60 C55 C56 119.6(3) . . ?
F60 C55 C54 120.1(3) . . ?
C56 C55 C54 120.3(3) . . ?
F61 C56 C55 120.8(3) . . ?
F61 C56 C57 120.3(3) . . ?
C55 C56 C57 119.0(3) . . ?
F62 C57 C58 121.1(3) . . ?
F62 C57 C56 120.3(3) . . ?
C58 C57 C56 118.6(3) . . ?
C57 C58 F63 114.1(3) . . ?
C57 C58 C53 126.3(3) . . ?
F63 C58 C53 119.7(3) . . ?
C58 F63 Ba1 162.32(16) . . ?
C69 C64 C65 112.1(3) . . ?
C69 C64 B41 129.6(3) . . ?
C65 C64 B41 118.2(3) . . ?
F70 C65 C66 115.7(3) . . ?
F70 C65 C64 119.6(3) . . ?
C66 C65 C64 124.7(3) . . ?
F71 C66 C67 120.4(3) . . ?
F71 C66 C65 120.4(3) . . ?
C67 C66 C65 119.1(3) . . ?
F72 C67 C68 120.7(3) . . ?
F72 C67 C66 119.9(3) . . ?
C68 C67 C66 119.4(3) . . ?
F73 C68 C67 120.4(3) . . ?
F73 C68 C69 120.4(3) . . ?
C67 C68 C69 119.2(3) . . ?
C64 C69 F74 120.6(3) . . ?
C64 C69 C68 125.3(3) . . ?
F74 C69 C68 114.0(3) . . ?
C69 F74 Ba1 145.83(17) . . ?
C121 P2 C127 104.06(16) . . ?
C121 P2 B141 106.52(14) . . ?
C127 P2 B141 110.55(14) . . ?
C121 P2 Ba1 118.73(10) . . ?
C127 P2 Ba1 95.01(11) . . ?
B141 P2 Ba1 120.02(11) . . ?
C126 C121 C122 118.7(3) . . ?
C126 C121 P2 124.3(3) . . ?
C122 C121 P2 117.0(3) . . ?
C123 C122 C121 120.3(3) . . ?
C123 C122 H122 119.8 . . ?
C121 C122 H122 119.8 . . ?
C124 C123 C122 120.0(4) . . ?
C124 C123 H123 120.0 . . ?
C122 C123 H123 120.0 . . ?
C125 C124 C123 120.2(4) . . ?
C125 C124 H124 119.9 . . ?
C123 C124 H124 119.9 . . ?
C124 C125 C126 120.5(4) . . ?
C124 C125 H125 119.8 . . ?
C126 C125 H125 119.8 . . ?
C125 C126 C121 120.3(3) . . ?
C125 C126 H126 119.8 . . ?
C121 C126 H126 119.8 . . ?
C128 C127 C132 118.3(3) . . ?
C128 C127 P2 118.8(3) . . ?
C132 C127 P2 122.1(3) . . ?
C127 C128 C129 120.8(4) . . ?
C127 C128 H128 119.6 . . ?
C129 C128 H128 119.6 . . ?
C130 C129 C128 120.1(4) . . ?
C130 C129 H129 119.9 . . ?
C128 C129 H129 119.9 . . ?
C129 C130 C131 120.8(4) . . ?
C129 C130 H130 119.6 . . ?
C131 C130 H130 119.6 . . ?
C130 C131 C132 119.4(4) . . ?
C130 C131 H131 120.3 . . ?
C132 C131 H131 120.3 . . ?
C131 C132 C127 120.6(4) . . ?
C131 C132 H132 119.7 . . ?
C127 C132 H132 119.7 . . ?
C153 B141 C164 114.4(2) . . ?
C153 B141 C142 115.9(2) . . ?
C164 B141 C142 102.3(2) . . ?
C153 B141 P2 105.3(2) . . ?
C164 B141 P2 113.8(2) . . ?
C142 B141 P2 104.97(19) . . ?
C147 C142 C143 112.8(3) . . ?
C147 C142 B141 121.0(3) . . ?
C143 C142 B141 126.1(3) . . ?
F148 C143 C144 115.5(3) . . ?
F148 C143 C142 121.1(3) . . ?
C144 C143 C142 123.4(3) . . ?
F149 C144 C145 119.2(3) . . ?
F149 C144 C143 120.1(3) . . ?
C145 C144 C143 120.7(3) . . ?
F150 C145 C144 120.6(3) . . ?
F150 C145 C146 120.6(3) . . ?
C144 C145 C146 118.7(3) . . ?
F151 C146 C145 120.5(3) . . ?
F151 C146 C147 120.6(3) . . ?
C145 C146 C147 118.9(3) . . ?
F152 C147 C146 114.1(3) . . ?
F152 C147 C142 120.6(3) . . ?
C146 C147 C142 125.3(3) . . ?
C147 F152 Ba1 149.92(17) . . ?
C154 C153 C158 111.9(3) . . ?
C154 C153 B141 123.7(3) . . ?
C158 C153 B141 124.1(3) . . ?
F159 C154 C155 114.8(3) . . ?
F159 C154 C153 119.8(3) . . ?
C155 C154 C153 125.4(3) . . ?
F160 C155 C154 121.3(3) . . ?
F160 C155 C156 119.3(3) . . ?
C154 C155 C156 119.3(3) . . ?
F161 C156 C157 120.8(3) . . ?
F161 C156 C155 120.7(4) . . ?
C157 C156 C155 118.5(3) . . ?
F162 C157 C156 119.5(3) . . ?
F162 C157 C158 120.4(4) . . ?
C156 C157 C158 120.1(3) . . ?
F163 C158 C157 114.7(3) . . ?
F163 C158 C153 120.7(3) . . ?
C157 C158 C153 124.7(3) . . ?
C169 C164 C165 111.9(3) . . ?
C169 C164 B141 129.2(3) . . ?
C165 C164 B141 118.5(3) . . ?
F170 C165 C166 116.1(3) . . ?
F170 C165 C164 118.9(3) . . ?
C166 C165 C164 125.0(3) . . ?
F171 C166 C165 121.2(3) . . ?
F171 C166 C167 119.2(3) . . ?
C165 C166 C167 119.6(3) . . ?
F172 C167 C168 121.1(4) . . ?
F172 C167 C166 120.9(3) . . ?
C168 C167 C166 118.0(3) . . ?
F173 C168 C169 120.4(3) . . ?
F173 C168 C167 119.7(3) . . ?
C169 C168 C167 119.8(3) . . ?
C168 C169 C164 125.7(3) . . ?
C168 C169 F174 113.8(3) . . ?
C164 C169 F174 120.5(3) . . ?
C169 F174 Ba1 148.57(18) . . ?
C202 C201 H20A 109.5 . . ?
C202 C201 H20B 109.5 . . ?
H20A C201 H20B 109.5 . . ?
C202 C201 H20C 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
C203 C202 C207 120.0 . . ?
C203 C202 C201 119.4(4) . . ?
C207 C202 C201 120.1(4) . . ?
C204 C203 C202 120.0 . . ?
C204 C203 H203 120.0 . . ?
C202 C203 H203 120.0 . . ?
C203 C204 C205 120.0 . . ?
C203 C204 H204 120.0 . . ?
C205 C204 H204 120.0 . . ?
C204 C205 C206 120.0 . . ?
C204 C205 H205 120.0 . . ?
C206 C205 H205 120.0 . . ?
C205 C206 C207 120.0 . . ?
C205 C206 H206 120.0 . . ?
C207 C206 H206 120.0 . . ?
C206 C207 C202 120.0 . . ?
C206 C207 H207 120.0 . . ?
C202 C207 H207 120.0 . . ?

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
C6 O1 C2 C3 -58.7(4) . . . . ?
Ba1 O1 C2 C3 128.3(3) . . . . ?
O1 C2 C3 C4 53.8(4) . . . . ?
C2 C3 C4 C5 -52.0(4) . . . . ?
C3 C4 C5 C6 54.3(4) . . . . ?
C2 O1 C6 C5 61.1(4) . . . . ?
Ba1 O1 C6 C5 -124.4(3) . . . . ?
C4 C5 C6 O1 -59.4(4) . . . . ?
C16A O11A C12A C13A 34.2(11) . . . . ?
Ba1 O11A C12A C13A -170.1(9) . . . . ?
O11A C12A C13A C14A -33.1(18) . . . . ?
C12A C13A C14A C15A 30.0(19) . . . . ?
C13A C14A C15A C16A -30.7(17) . . . . ?
C14A C15A C16A O11A 39.1(17) . . . . ?
C12A O11A C16A C15A -38.6(11) . . . . ?
Ba1 O11A C16A C15A 162.9(10) . . . . ?
C16B O11B C12B C13B 57.9(7) . . . . ?
Ba1 O11B C12B C13B -146.3(5) . . . . ?
O11B C12B C13B C14B -56.6(10) . . . . ?
C12B C13B C14B C15B 56.0(11) . . . . ?
C13B C14B C15B C16B -58.6(11) . . . . ?
C12B O11B C16B C15B -59.7(8) . . . . ?
Ba1 O11B C16B C15B 141.8(6) . . . . ?
C14B C15B C16B O11B 60.2(10) . . . . ?
C27 P1 C21 C22 146.1(3) . . . . ?
B41 P1 C21 C22 33.1(3) . . . . ?
Ba1 P1 C21 C22 -87.4(3) . . . . ?
C27 P1 C21 C26 -41.6(3) . . . . ?
B41 P1 C21 C26 -154.7(3) . . . . ?
Ba1 P1 C21 C26 84.9(3) . . . . ?
C26 C21 C22 C23 0.3(5) . . . . ?
P1 C21 C22 C23 172.6(3) . . . . ?
C21 C22 C23 C24 -0.1(6) . . . . ?
C22 C23 C24 C25 -0.2(6) . . . . ?
C23 C24 C25 C26 0.3(6) . . . . ?
C24 C25 C26 C21 -0.1(6) . . . . ?
C22 C21 C26 C25 -0.2(5) . . . . ?
P1 C21 C26 C25 -172.9(3) . . . . ?
C21 P1 C27 C32 149.3(2) . . . . ?
B41 P1 C27 C32 -95.9(3) . . . . ?
Ba1 P1 C27 C32 34.2(3) . . . . ?
C21 P1 C27 C28 -30.1(3) . . . . ?
B41 P1 C27 C28 84.7(3) . . . . ?
Ba1 P1 C27 C28 -145.2(2) . . . . ?
C32 C27 C28 C29 1.1(5) . . . . ?
P1 C27 C28 C29 -179.5(3) . . . . ?
C27 C28 C29 C30 -0.4(5) . . . . ?
C28 C29 C30 C31 -0.5(6) . . . . ?
C29 C30 C31 C32 0.6(6) . . . . ?
C28 C27 C32 C31 -1.0(5) . . . . ?
P1 C27 C32 C31 179.6(2) . . . . ?
C30 C31 C32 C27 0.2(5) . . . . ?
C53 B41 C42 C47 -43.1(4) . . . . ?
C64 B41 C42 C47 -161.0(3) . . . . ?
P1 B41 C42 C47 75.9(3) . . . . ?
C53 B41 C42 C43 143.0(3) . . . . ?
C64 B41 C42 C43 25.1(4) . . . . ?
P1 B41 C42 C43 -98.0(3) . . . . ?
C47 C42 C43 F48 178.4(3) . . . . ?
B41 C42 C43 F48 -7.2(5) . . . . ?
C47 C42 C43 C44 -0.1(5) . . . . ?
B41 C42 C43 C44 174.3(3) . . . . ?
F48 C43 C44 F49 0.7(4) . . . . ?
C42 C43 C44 F49 179.2(3) . . . . ?
F48 C43 C44 C45 -179.0(3) . . . . ?
C42 C43 C44 C45 -0.5(5) . . . . ?
F49 C44 C45 F50 1.1(5) . . . . ?
C43 C44 C45 F50 -179.1(3) . . . . ?
F49 C44 C45 C46 -179.0(3) . . . . ?
C43 C44 C45 C46 0.7(5) . . . . ?
F50 C45 C46 F51 -0.2(5) . . . . ?
C44 C45 C46 F51 179.9(3) . . . . ?
F50 C45 C46 C47 179.5(3) . . . . ?
C44 C45 C46 C47 -0.4(5) . . . . ?
F51 C46 C47 F52 -2.1(4) . . . . ?
C45 C46 C47 F52 178.2(3) . . . . ?
F51 C46 C47 C42 179.4(3) . . . . ?
C45 C46 C47 C42 -0.2(5) . . . . ?
C43 C42 C47 F52 -177.9(3) . . . . ?
B41 C42 C47 F52 7.5(4) . . . . ?
C43 C42 C47 C46 0.5(4) . . . . ?
B41 C42 C47 C46 -174.1(3) . . . . ?
C42 B41 C53 C58 163.6(3) . . . . ?
C64 B41 C53 C58 -72.7(3) . . . . ?
P1 B41 C53 C58 47.1(3) . . . . ?
C42 B41 C53 C54 -24.4(4) . . . . ?
C64 B41 C53 C54 99.4(3) . . . . ?
P1 B41 C53 C54 -140.8(3) . . . . ?
C58 C53 C54 F59 176.3(3) . . . . ?
B41 C53 C54 F59 3.4(4) . . . . ?
C58 C53 C54 C55 -4.6(4) . . . . ?
B41 C53 C54 C55 -177.4(3) . . . . ?
F59 C54 C55 F60 2.2(4) . . . . ?
C53 C54 C55 F60 -177.0(3) . . . . ?
F59 C54 C55 C56 -179.2(3) . . . . ?
C53 C54 C55 C56 1.6(5) . . . . ?
F60 C55 C56 F61 0.5(5) . . . . ?
C54 C55 C56 F61 -178.0(3) . . . . ?
F60 C55 C56 C57 -178.9(3) . . . . ?
C54 C55 C56 C57 2.5(5) . . . . ?
F61 C56 C57 F62 -2.2(5) . . . . ?
C55 C56 C57 F62 177.3(3) . . . . ?
F61 C56 C57 C58 177.5(3) . . . . ?
C55 C56 C57 C58 -3.0(5) . . . . ?
F62 C57 C58 F63 -2.6(4) . . . . ?
C56 C57 C58 F63 177.7(3) . . . . ?
F62 C57 C58 C53 179.3(3) . . . . ?
C56 C57 C58 C53 -0.5(5) . . . . ?
C54 C53 C58 C57 4.1(4) . . . . ?
B41 C53 C58 C57 177.1(3) . . . . ?
C54 C53 C58 F63 -174.0(2) . . . . ?
B41 C53 C58 F63 -1.0(4) . . . . ?
C57 C58 F63 Ba1 130.7(5) . . . . ?
C53 C58 F63 Ba1 -51.1(7) . . . . ?
C42 B41 C64 C69 -132.3(3) . . . . ?
C53 B41 C64 C69 102.7(4) . . . . ?
P1 B41 C64 C69 -14.1(4) . . . . ?
C42 B41 C64 C65 50.7(4) . . . . ?
C53 B41 C64 C65 -74.3(3) . . . . ?
P1 B41 C64 C65 168.8(2) . . . . ?
C69 C64 C65 F70 -178.4(3) . . . . ?
B41 C64 C65 F70 -0.9(4) . . . . ?
C69 C64 C65 C66 4.0(5) . . . . ?
B41 C64 C65 C66 -178.5(3) . . . . ?
F70 C65 C66 F71 -1.3(5) . . . . ?
C64 C65 C66 F71 176.4(3) . . . . ?
F70 C65 C66 C67 -179.8(3) . . . . ?
C64 C65 C66 C67 -2.1(5) . . . . ?
F71 C66 C67 F72 -0.4(5) . . . . ?
C65 C66 C67 F72 178.1(3) . . . . ?
F71 C66 C67 C68 -179.6(3) . . . . ?
C65 C66 C67 C68 -1.1(5) . . . . ?
F72 C67 C68 F73 2.5(5) . . . . ?
C66 C67 C68 F73 -178.3(3) . . . . ?
F72 C67 C68 C69 -177.3(3) . . . . ?
C66 C67 C68 C69 1.9(5) . . . . ?
C65 C64 C69 F74 179.8(3) . . . . ?
B41 C64 C69 F74 2.6(5) . . . . ?
C65 C64 C69 C68 -3.1(5) . . . . ?
B41 C64 C69 C68 179.7(3) . . . . ?
F73 C68 C69 C64 -179.4(3) . . . . ?
C67 C68 C69 C64 0.4(5) . . . . ?
F73 C68 C69 F74 -2.1(5) . . . . ?
C67 C68 C69 F74 177.6(3) . . . . ?
C64 C69 F74 Ba1 -63.6(4) . . . . ?
C68 C69 F74 Ba1 118.9(3) . . . . ?
C127 P2 C121 C126 26.6(3) . . . . ?
B141 P2 C121 C126 -90.2(3) . . . . ?
Ba1 P2 C121 C126 130.5(3) . . . . ?
C127 P2 C121 C122 -155.3(2) . . . . ?
B141 P2 C121 C122 87.8(3) . . . . ?
Ba1 P2 C121 C122 -51.4(3) . . . . ?
C126 C121 C122 C123 1.8(5) . . . . ?
P2 C121 C122 C123 -176.3(3) . . . . ?
C121 C122 C123 C124 -1.2(5) . . . . ?
C122 C123 C124 C125 0.2(6) . . . . ?
C123 C124 C125 C126 0.3(6) . . . . ?
C124 C125 C126 C121 0.3(5) . . . . ?
C122 C121 C126 C125 -1.4(5) . . . . ?
P2 C121 C126 C125 176.6(3) . . . . ?
C121 P2 C127 C128 48.2(3) . . . . ?
B141 P2 C127 C128 162.3(3) . . . . ?
Ba1 P2 C127 C128 -73.0(3) . . . . ?
C121 P2 C127 C132 -142.3(3) . . . . ?
B141 P2 C127 C132 -28.2(3) . . . . ?
Ba1 P2 C127 C132 96.4(3) . . . . ?
C132 C127 C128 C129 1.6(6) . . . . ?
P2 C127 C128 C129 171.5(4) . . . . ?
C127 C128 C129 C130 -1.2(7) . . . . ?
C128 C129 C130 C131 1.0(8) . . . . ?
C129 C130 C131 C132 -1.1(7) . . . . ?
C130 C131 C132 C127 1.6(6) . . . . ?
C128 C127 C132 C131 -1.8(5) . . . . ?
P2 C127 C132 C131 -171.3(3) . . . . ?
C153 B141 C142 C147 -165.9(3) . . . . ?
C164 B141 C142 C147 68.9(3) . . . . ?
P2 B141 C142 C147 -50.2(3) . . . . ?
C153 B141 C142 C143 17.9(4) . . . . ?
C164 B141 C142 C143 -107.3(3) . . . . ?
P2 B141 C142 C143 133.7(3) . . . . ?
C147 C142 C143 F148 -172.3(3) . . . . ?
B141 C142 C143 F148 4.1(5) . . . . ?
C147 C142 C143 C144 4.9(5) . . . . ?
B141 C142 C143 C144 -178.7(3) . . . . ?
F148 C143 C144 F149 -3.0(4) . . . . ?
C142 C143 C144 F149 179.6(3) . . . . ?
F148 C143 C144 C145 175.3(3) . . . . ?
C142 C143 C144 C145 -2.0(5) . . . . ?
F149 C144 C145 F150 -1.9(5) . . . . ?
C143 C144 C145 F150 179.7(3) . . . . ?
F149 C144 C145 C146 176.3(3) . . . . ?
C143 C144 C145 C146 -2.1(5) . . . . ?
F150 C145 C146 F151 1.6(5) . . . . ?
C144 C145 C146 F151 -176.7(3) . . . . ?
F150 C145 C146 C147 -179.0(3) . . . . ?
C144 C145 C146 C147 2.7(5) . . . . ?
F151 C146 C147 F152 2.9(4) . . . . ?
C145 C146 C147 F152 -176.4(3) . . . . ?
F151 C146 C147 C142 180.0(3) . . . . ?
C145 C146 C147 C142 0.6(5) . . . . ?
C143 C142 C147 F152 172.6(3) . . . . ?
B141 C142 C147 F152 -4.0(4) . . . . ?
C143 C142 C147 C146 -4.2(5) . . . . ?
B141 C142 C147 C146 179.1(3) . . . . ?
C146 C147 F152 Ba1 -118.7(3) . . . . ?
C142 C147 F152 Ba1 64.1(5) . . . . ?
C164 B141 C153 C154 162.2(3) . . . . ?
C142 B141 C153 C154 43.4(4) . . . . ?
P2 B141 C153 C154 -72.1(3) . . . . ?
C164 B141 C153 C158 -24.8(4) . . . . ?
C142 B141 C153 C158 -143.6(3) . . . . ?
P2 B141 C153 C158 100.9(3) . . . . ?
C158 C153 C154 F159 177.1(3) . . . . ?
B141 C153 C154 F159 -9.1(4) . . . . ?
C158 C153 C154 C155 -2.8(5) . . . . ?
B141 C153 C154 C155 171.0(3) . . . . ?
F159 C154 C155 F160 2.2(5) . . . . ?
C153 C154 C155 F160 -177.8(3) . . . . ?
F159 C154 C155 C156 -179.3(3) . . . . ?
C153 C154 C155 C156 0.7(6) . . . . ?
F160 C155 C156 F161 0.3(6) . . . . ?
C154 C155 C156 F161 -178.3(3) . . . . ?
F160 C155 C156 C157 179.9(4) . . . . ?
C154 C155 C156 C157 1.3(6) . . . . ?
F161 C156 C157 F162 -1.2(6) . . . . ?
C155 C156 C157 F162 179.2(3) . . . . ?
F161 C156 C157 C158 178.7(4) . . . . ?
C155 C156 C157 C158 -0.9(6) . . . . ?
F162 C157 C158 F163 -1.7(5) . . . . ?
C156 C157 C158 F163 178.5(3) . . . . ?
F162 C157 C158 C153 178.3(3) . . . . ?
C156 C157 C158 C153 -1.5(6) . . . . ?
C154 C153 C158 F163 -176.8(3) . . . . ?
B141 C153 C158 F163 9.5(5) . . . . ?
C154 C153 C158 C157 3.2(5) . . . . ?
B141 C153 C158 C157 -170.5(3) . . . . ?
C153 B141 C164 C169 132.2(3) . . . . ?
C142 B141 C164 C169 -101.6(4) . . . . ?
P2 B141 C164 C169 11.1(4) . . . . ?
C153 B141 C164 C165 -56.9(4) . . . . ?
C142 B141 C164 C165 69.3(3) . . . . ?
P2 B141 C164 C165 -178.0(2) . . . . ?
C169 C164 C165 F170 -179.7(3) . . . . ?
B141 C164 C165 F170 7.9(4) . . . . ?
C169 C164 C165 C166 1.3(5) . . . . ?
B141 C164 C165 C166 -171.1(3) . . . . ?
F170 C165 C166 F171 -0.1(5) . . . . ?
C164 C165 C166 F171 178.9(3) . . . . ?
F170 C165 C166 C167 -179.0(3) . . . . ?
C164 C165 C166 C167 0.0(5) . . . . ?
F171 C166 C167 F172 0.3(5) . . . . ?
C165 C166 C167 F172 179.3(3) . . . . ?
F171 C166 C167 C168 179.5(3) . . . . ?
C165 C166 C167 C168 -1.6(5) . . . . ?
F172 C167 C168 F173 -1.3(6) . . . . ?
C166 C167 C168 F173 179.5(3) . . . . ?
F172 C167 C168 C169 -179.1(3) . . . . ?
C166 C167 C168 C169 1.8(6) . . . . ?
F173 C168 C169 C164 -178.1(3) . . . . ?
C167 C168 C169 C164 -0.4(6) . . . . ?
F173 C168 C169 F174 1.0(5) . . . . ?
C167 C168 C169 F174 178.8(3) . . . . ?
C165 C164 C169 C168 -1.2(5) . . . . ?
B141 C164 C169 C168 170.2(3) . . . . ?
C165 C164 C169 F174 179.7(3) . . . . ?
B141 C164 C169 F174 -8.9(5) . . . . ?
C168 C169 F174 Ba1 -109.5(4) . . . . ?
C164 C169 F174 Ba1 69.7(5) . . . . ?
C207 C202 C203 C204 0.0 . . . . ?
C201 C202 C203 C204 172.5(6) . . . . ?
C202 C203 C204 C205 0.0 . . . . ?
C203 C204 C205 C206 0.0 . . . . ?
C204 C205 C206 C207 0.0 . . . . ?
C205 C206 C207 C202 0.0 . . . . ?
C203 C202 C207 C206 0.0 . . . . ?
C201 C202 C207 C206 -172.4(6) . . . . ?

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

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


