# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_HRYS364
_database_code_depnum_ccdc_archive 'CCDC 1896037'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2019-05-13 deposited with the CCDC.	2019-05-14 downloaded from the CCDC.
;


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C35 H60 Ba N4 O4 Si2'
_chemical_formula_sum            'C35 H60 Ba N4 O4 Si2'
_chemical_formula_weight         794.39
_chemical_compound_source        'synthesis as described'

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


_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_IT_number           61
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   20.2803(14)
_cell_length_b                   19.1095(14)
_cell_length_c                   20.6121(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7988.1(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9906
_cell_measurement_theta_min      2.4773
_cell_measurement_theta_max      27.4765
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.040
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3312
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    1.093
_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  0.782
_exptl_absorpt_correction_T_max  0.957

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

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_reflns_av_r_equivalents  0.1228
_diffrn_reflns_av_uneti/neti     0.0777
_diffrn_reflns_number            49018
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.131
_diffrn_reflns_theta_max         27.538
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.980
_reflns_number_total             9031
_reflns_number_gt                5979
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

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

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

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017_1 (Sheldrick, 2017)'
_computing_molecular_graphics    
'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'

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

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0212P)²+11.1113P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9031
_refine_ls_number_parameters     429
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.0878
_refine_ls_wR_factor_gt          0.0740
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.113

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



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

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 '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'
Si Si 0.0817 0.0704 '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 0.38576(2) 0.27734(2) 0.36222(2) 0.01585(6) Uani 1 1 d . . . . .
N1 N 0.46991(16) 0.18041(17) 0.44346(15) 0.0246(8) Uani 1 1 d . . . . .
N2 N 0.46533(15) 0.33463(17) 0.45604(14) 0.0210(7) Uani 1 1 d . . . . .
N3 N 0.42894(15) 0.41001(15) 0.33149(13) 0.0152(7) Uani 1 1 d . . . . .
N4 N 0.27886(15) 0.30819(17) 0.43521(14) 0.0212(7) Uani 1 1 d . . . . .
O1 O 0.49817(14) 0.20135(14) 0.30684(13) 0.0300(7) Uani 1 1 d . . . . .
O2 O 0.39569(15) 0.24963(15) 0.22674(12) 0.0317(7) Uani 1 1 d . . . . .
O3 O 0.28239(15) 0.20351(15) 0.29261(13) 0.0339(7) Uani 1 1 d . . . . .
O4 O 0.34325(14) 0.13467(14) 0.39283(13) 0.0295(7) Uani 1 1 d . . . . .
Si1 Si 0.27493(5) 0.30581(6) 0.51573(5) 0.0221(2) Uani 1 1 d . . . . .
Si2 Si 0.22551(6) 0.34489(6) 0.38369(5) 0.0234(2) Uani 1 1 d . . . . .
C1 C 0.5351(2) 0.1715(3) 0.4131(2) 0.0405(12) Uani 1 1 d . . . . .
H1A H 0.560292 0.136173 0.438051 0.049 Uiso 1 1 calc R U . . .
H1B H 0.559390 0.216318 0.415898 0.049 Uiso 1 1 calc R U . . .
C2 C 0.5324(2) 0.1489(2) 0.3430(2) 0.0421(12) Uani 1 1 d . . . . .
H2A H 0.577615 0.143029 0.325704 0.050 Uiso 1 1 calc R U . . .
H2B H 0.509102 0.103524 0.339217 0.050 Uiso 1 1 calc R U . . .
C3 C 0.5003(2) 0.1883(2) 0.2389(2) 0.0413(12) Uani 1 1 d . . . . .
H3A H 0.480253 0.142230 0.229089 0.050 Uiso 1 1 calc R U . . .
H3B H 0.546573 0.187820 0.223566 0.050 Uiso 1 1 calc R U . . .
C4 C 0.4628(2) 0.2451(2) 0.2059(2) 0.0387(12) Uani 1 1 d . . . . .
H4A H 0.484882 0.290365 0.214484 0.046 Uiso 1 1 calc R U . . .
H4B H 0.463757 0.236899 0.158523 0.046 Uiso 1 1 calc R U . . .
C5 C 0.3525(3) 0.1990(3) 0.1987(2) 0.0476(14) Uani 1 1 d . . . . .
H5A H 0.366527 0.151147 0.210966 0.057 Uiso 1 1 calc R U . . .
H5B H 0.353230 0.202692 0.150784 0.057 Uiso 1 1 calc R U . . .
C6 C 0.2844(2) 0.2132(3) 0.2237(2) 0.0461(13) Uani 1 1 d . . . . .
H6A H 0.271625 0.261867 0.213007 0.055 Uiso 1 1 calc R U . . .
H6B H 0.252643 0.181189 0.202661 0.055 Uiso 1 1 calc R U . . .
C7 C 0.2615(2) 0.1360(2) 0.3125(2) 0.0373(11) Uani 1 1 d . . . . .
H7A H 0.286603 0.099576 0.289012 0.045 Uiso 1 1 calc R U . . .
H7B H 0.214021 0.129704 0.302972 0.045 Uiso 1 1 calc R U . . .
C8 C 0.2735(2) 0.1301(2) 0.3839(2) 0.0326(10) Uani 1 1 d . . . . .
H8A H 0.250927 0.168474 0.407328 0.039 Uiso 1 1 calc R U . . .
H8B H 0.256681 0.084866 0.400419 0.039 Uiso 1 1 calc R U . . .
C9 C 0.3643(2) 0.1164(2) 0.45649(19) 0.0328(11) Uani 1 1 d . . . . .
H9A H 0.344994 0.071024 0.469675 0.039 Uiso 1 1 calc R U . . .
H9B H 0.350471 0.152607 0.488025 0.039 Uiso 1 1 calc R U . . .
C10 C 0.4385(2) 0.1114(2) 0.4542(2) 0.0316(10) Uani 1 1 d . . . . .
H10A H 0.454665 0.091446 0.495504 0.038 Uiso 1 1 calc R U . . .
H10B H 0.451440 0.079250 0.418743 0.038 Uiso 1 1 calc R U . . .
C11 C 0.4754(2) 0.2167(2) 0.50639(17) 0.0265(9) Uani 1 1 d . . . . .
H11A H 0.505200 0.189322 0.534734 0.032 Uiso 1 1 calc R U . . .
H11B H 0.431373 0.217184 0.527152 0.032 Uiso 1 1 calc R U . . .
C12 C 0.5008(2) 0.2913(2) 0.50289(19) 0.0274(10) Uani 1 1 d . . . . .
H12A H 0.497022 0.312912 0.546370 0.033 Uiso 1 1 calc R U . . .
H12B H 0.548058 0.290348 0.491062 0.033 Uiso 1 1 calc R U . . .
C13 C 0.44588(18) 0.3944(2) 0.47746(17) 0.0209(9) Uani 1 1 d . . . . .
H13 H 0.449328 0.400284 0.523098 0.025 Uiso 1 1 calc R U . . .
C14 C 0.41961(19) 0.4540(2) 0.44292(16) 0.0184(8) Uani 1 1 d . . . . .
C15 C 0.40075(18) 0.5105(2) 0.48220(18) 0.0245(9) Uani 1 1 d . . . . .
H15 H 0.396107 0.502526 0.527465 0.029 Uiso 1 1 calc R U . . .
C16 C 0.3887(2) 0.5760(2) 0.45933(19) 0.0296(9) Uani 1 1 d . . . . .
H16 H 0.372391 0.611890 0.486826 0.036 Uiso 1 1 calc R U . . .
C17 C 0.40150(19) 0.5883(2) 0.39304(19) 0.0263(9) Uani 1 1 d . . . . .
H17 H 0.397468 0.634438 0.376293 0.032 Uiso 1 1 calc R U . . .
C18 C 0.41954(18) 0.53525(19) 0.35264(17) 0.0192(8) Uani 1 1 d . . . . .
H18 H 0.430496 0.546116 0.308974 0.023 Uiso 1 1 calc R U . . .
C19 C 0.42266(17) 0.46382(18) 0.37321(16) 0.0151(8) Uani 1 1 d . . . . .
C20 C 0.45579(18) 0.42595(18) 0.26956(16) 0.0168(8) Uani 1 1 d . . . . .
C21 C 0.52471(18) 0.43609(19) 0.26462(17) 0.0199(8) Uani 1 1 d . . . . .
C22 C 0.5528(2) 0.4464(2) 0.20374(18) 0.0263(9) Uani 1 1 d . . . . .
H22 H 0.599073 0.452979 0.200318 0.032 Uiso 1 1 calc R U . . .
C23 C 0.5149(2) 0.4472(2) 0.14850(18) 0.0276(10) Uani 1 1 d . . . . .
H23 H 0.534918 0.454232 0.107353 0.033 Uiso 1 1 calc R U . . .
C24 C 0.4475(2) 0.4377(2) 0.15308(18) 0.0262(9) Uani 1 1 d . . . . .
H24 H 0.421526 0.438187 0.114706 0.031 Uiso 1 1 calc R U . . .
C25 C 0.41680(19) 0.4275(2) 0.21273(17) 0.0200(8) Uani 1 1 d . . . . .
C26 C 0.56925(19) 0.4318(2) 0.32339(19) 0.0269(9) Uani 1 1 d . . . . .
H26 H 0.540645 0.430217 0.362877 0.032 Uiso 1 1 calc R U . . .
C27 C 0.6099(2) 0.3644(3) 0.3216(2) 0.0510(13) Uani 1 1 d . . . . .
H27A H 0.580233 0.323959 0.319872 0.076 Uiso 1 1 calc R U . . .
H27B H 0.637341 0.361468 0.360634 0.076 Uiso 1 1 calc R U . . .
H27C H 0.638248 0.364517 0.283050 0.076 Uiso 1 1 calc R U . . .
C28 C 0.6144(2) 0.4948(3) 0.3295(2) 0.0436(12) Uani 1 1 d . . . . .
H28A H 0.640117 0.500137 0.289551 0.065 Uiso 1 1 calc R U . . .
H28B H 0.644351 0.488072 0.366269 0.065 Uiso 1 1 calc R U . . .
H28C H 0.587844 0.536999 0.336614 0.065 Uiso 1 1 calc R U . . .
C29 C 0.3426(2) 0.4176(2) 0.21569(18) 0.0244(9) Uani 1 1 d . . . . .
H29 H 0.333794 0.381570 0.249835 0.029 Uiso 1 1 calc R U . . .
C30 C 0.3073(2) 0.4839(2) 0.2366(2) 0.0440(12) Uani 1 1 d . . . . .
H30A H 0.322430 0.497625 0.279910 0.066 Uiso 1 1 calc R U . . .
H30B H 0.259635 0.475503 0.237601 0.066 Uiso 1 1 calc R U . . .
H30C H 0.317019 0.521547 0.205696 0.066 Uiso 1 1 calc R U . . .
C31 C 0.3124(2) 0.3903(3) 0.15296(19) 0.0392(12) Uani 1 1 d . . . . .
H31A H 0.314331 0.426935 0.119728 0.059 Uiso 1 1 calc R U . . .
H31B H 0.266300 0.377276 0.160655 0.059 Uiso 1 1 calc R U . . .
H31C H 0.337043 0.349230 0.138133 0.059 Uiso 1 1 calc R U . . .
C32 C 0.2578(3) 0.3916(2) 0.55727(19) 0.0406(12) Uani 1 1 d . . . . .
H32A H 0.286975 0.427759 0.539569 0.061 Uiso 1 1 calc R U . . .
H32B H 0.265741 0.386726 0.603946 0.061 Uiso 1 1 calc R U . . .
H32C H 0.211760 0.405018 0.549913 0.061 Uiso 1 1 calc R U . . .
C33 C 0.2131(2) 0.2425(2) 0.54917(19) 0.0357(11) Uani 1 1 d . . . . .
H33A H 0.169039 0.254541 0.533103 0.054 Uiso 1 1 calc R U . . .
H33B H 0.213414 0.244763 0.596661 0.054 Uiso 1 1 calc R U . . .
H33C H 0.224423 0.194930 0.535209 0.054 Uiso 1 1 calc R U . . .
C34 C 0.2058(3) 0.4384(2) 0.4029(3) 0.0559(16) Uani 1 1 d . . . . .
H34A H 0.172748 0.440253 0.437528 0.084 Uiso 1 1 calc R U . . .
H34B H 0.188358 0.461498 0.364015 0.084 Uiso 1 1 calc R U . . .
H34C H 0.245934 0.462507 0.417100 0.084 Uiso 1 1 calc R U . . .
C35 C 0.1462(2) 0.2967(2) 0.3721(2) 0.0353(11) Uani 1 1 d . . . . .
H35A H 0.155323 0.249593 0.355678 0.053 Uiso 1 1 calc R U . . .
H35B H 0.118582 0.321951 0.340809 0.053 Uiso 1 1 calc R U . . .
H35C H 0.122954 0.293409 0.413674 0.053 Uiso 1 1 calc R U . . .
H1SI H 0.335(2) 0.281(2) 0.5412(19) 0.050 Uiso 1 1 d . . . . .
H2SI H 0.257(2) 0.347(2) 0.3212(19) 0.050 Uiso 1 1 d . . . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 N4 2.704(3) . ?
Ba1 N2 2.746(3) . ?
Ba1 N3 2.756(3) . ?
Ba1 O2 2.849(3) . ?
Ba1 O3 2.906(3) . ?
Ba1 O4 2.928(3) . ?
Ba1 O1 2.934(3) . ?
Ba1 N1 3.025(3) . ?
N1 C1 1.473(5) . ?
N1 C11 1.475(5) . ?
N1 C10 1.481(5) . ?
N2 C13 1.287(5) . ?
N2 C12 1.461(5) . ?
N3 C19 1.347(4) . ?
N3 C20 1.421(4) . ?
N4 Si1 1.662(3) . ?
N4 Si2 1.670(3) . ?
O1 C3 1.423(5) . ?
O1 C2 1.429(5) . ?
O2 C5 1.428(5) . ?
O2 C4 1.429(5) . ?
O3 C7 1.418(5) . ?
O3 C6 1.432(5) . ?
O4 C9 1.424(5) . ?
O4 C8 1.430(5) . ?
Si1 C33 1.875(4) . ?
Si1 C32 1.882(4) . ?
Si1 H1SI 1.41(4) . ?
Si2 C35 1.869(4) . ?
Si2 C34 1.874(5) . ?
Si2 H2SI 1.43(4) . ?
C1 C2 1.510(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.490(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.498(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.495(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.507(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.517(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.444(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.403(5) . ?
C14 C19 1.450(5) . ?
C15 C16 1.359(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.411(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.362(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.431(5) . ?
C18 H18 0.9500 . ?
C20 C25 1.413(5) . ?
C20 C21 1.415(5) . ?
C21 C22 1.392(5) . ?
C21 C26 1.513(5) . ?
C22 C23 1.374(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.392(5) . ?
C24 H24 0.9500 . ?
C25 C29 1.518(5) . ?
C26 C28 1.518(6) . ?
C26 C27 1.531(6) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.519(6) . ?
C29 C31 1.523(5) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Ba1 N2 89.56(9) . . ?
N4 Ba1 N3 100.49(9) . . ?
N2 Ba1 N3 66.95(9) . . ?
N4 Ba1 O2 129.98(9) . . ?
N2 Ba1 O2 136.28(9) . . ?
N3 Ba1 O2 85.60(8) . . ?
N4 Ba1 O3 78.59(9) . . ?
N2 Ba1 O3 164.82(8) . . ?
N3 Ba1 O3 124.22(8) . . ?
O2 Ba1 O3 58.46(8) . . ?
N4 Ba1 O4 81.20(9) . . ?
N2 Ba1 O4 113.10(8) . . ?
N3 Ba1 O4 178.31(8) . . ?
O2 Ba1 O4 93.38(8) . . ?
O3 Ba1 O4 56.07(8) . . ?
N4 Ba1 O1 161.32(9) . . ?
N2 Ba1 O1 90.84(9) . . ?
N3 Ba1 O1 96.84(8) . . ?
O2 Ba1 O1 58.12(8) . . ?
O3 Ba1 O1 97.36(8) . . ?
O4 Ba1 O1 81.47(8) . . ?
N4 Ba1 N1 106.13(9) . . ?
N2 Ba1 N1 61.49(9) . . ?
N3 Ba1 N1 120.75(9) . . ?
O2 Ba1 N1 112.88(9) . . ?
O3 Ba1 N1 112.52(9) . . ?
O4 Ba1 N1 58.44(8) . . ?
O1 Ba1 N1 58.25(8) . . ?
C1 N1 C11 111.1(3) . . ?
C1 N1 C10 110.3(3) . . ?
C11 N1 C10 108.6(3) . . ?
C1 N1 Ba1 110.0(2) . . ?
C11 N1 Ba1 104.0(2) . . ?
C10 N1 Ba1 112.6(2) . . ?
C13 N2 C12 115.3(3) . . ?
C13 N2 Ba1 114.5(2) . . ?
C12 N2 Ba1 121.9(2) . . ?
C19 N3 C20 116.5(3) . . ?
C19 N3 Ba1 121.7(2) . . ?
C20 N3 Ba1 121.7(2) . . ?
Si1 N4 Si2 128.0(2) . . ?
Si1 N4 Ba1 126.02(16) . . ?
Si2 N4 Ba1 104.90(14) . . ?
C3 O1 C2 112.0(3) . . ?
C3 O1 Ba1 119.6(2) . . ?
C2 O1 Ba1 121.5(2) . . ?
C5 O2 C4 114.9(3) . . ?
C5 O2 Ba1 118.6(2) . . ?
C4 O2 Ba1 111.9(2) . . ?
C7 O3 C6 114.4(3) . . ?
C7 O3 Ba1 121.0(2) . . ?
C6 O3 Ba1 113.9(2) . . ?
C9 O4 C8 113.7(3) . . ?
C9 O4 Ba1 109.8(2) . . ?
C8 O4 Ba1 108.7(2) . . ?
N4 Si1 C33 114.63(18) . . ?
N4 Si1 C32 116.05(18) . . ?
C33 Si1 C32 105.8(2) . . ?
N4 Si1 H1SI 109.9(16) . . ?
C33 Si1 H1SI 103.2(17) . . ?
C32 Si1 H1SI 106.2(17) . . ?
N4 Si2 C35 115.62(18) . . ?
N4 Si2 C34 113.87(19) . . ?
C35 Si2 C34 108.2(2) . . ?
N4 Si2 H2SI 107.4(17) . . ?
C35 Si2 H2SI 106.1(17) . . ?
C34 Si2 H2SI 104.9(18) . . ?
N1 C1 C2 114.0(4) . . ?
N1 C1 H1A 108.7 . . ?
C2 C1 H1A 108.7 . . ?
N1 C1 H1B 108.7 . . ?
C2 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
O1 C2 C1 108.4(3) . . ?
O1 C2 H2A 110.0 . . ?
C1 C2 H2A 110.0 . . ?
O1 C2 H2B 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
O1 C3 C4 107.8(3) . . ?
O1 C3 H3A 110.2 . . ?
C4 C3 H3A 110.2 . . ?
O1 C3 H3B 110.2 . . ?
C4 C3 H3B 110.2 . . ?
H3A C3 H3B 108.5 . . ?
O2 C4 C3 113.2(4) . . ?
O2 C4 H4A 108.9 . . ?
C3 C4 H4A 108.9 . . ?
O2 C4 H4B 108.9 . . ?
C3 C4 H4B 108.9 . . ?
H4A C4 H4B 107.8 . . ?
O2 C5 C6 107.6(4) . . ?
O2 C5 H5A 110.2 . . ?
C6 C5 H5A 110.2 . . ?
O2 C5 H5B 110.2 . . ?
C6 C5 H5B 110.2 . . ?
H5A C5 H5B 108.5 . . ?
O3 C6 C5 110.2(4) . . ?
O3 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
O3 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
O3 C7 C8 107.8(3) . . ?
O3 C7 H7A 110.2 . . ?
C8 C7 H7A 110.2 . . ?
O3 C7 H7B 110.2 . . ?
C8 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
O4 C8 C7 106.5(3) . . ?
O4 C8 H8A 110.4 . . ?
C7 C8 H8A 110.4 . . ?
O4 C8 H8B 110.4 . . ?
C7 C8 H8B 110.4 . . ?
H8A C8 H8B 108.6 . . ?
O4 C9 C10 106.6(3) . . ?
O4 C9 H9A 110.4 . . ?
C10 C9 H9A 110.4 . . ?
O4 C9 H9B 110.4 . . ?
C10 C9 H9B 110.4 . . ?
H9A C9 H9B 108.6 . . ?
N1 C10 C9 112.2(3) . . ?
N1 C10 H10A 109.2 . . ?
C9 C10 H10A 109.2 . . ?
N1 C10 H10B 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
N1 C11 C12 115.2(3) . . ?
N1 C11 H11A 108.5 . . ?
C12 C11 H11A 108.5 . . ?
N1 C11 H11B 108.5 . . ?
C12 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
N2 C12 C11 113.4(3) . . ?
N2 C12 H12A 108.9 . . ?
C11 C12 H12A 108.9 . . ?
N2 C12 H12B 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
N2 C13 C14 130.1(3) . . ?
N2 C13 H13 115.0 . . ?
C14 C13 H13 115.0 . . ?
C15 C14 C13 115.0(3) . . ?
C15 C14 C19 118.9(3) . . ?
C13 C14 C19 125.1(3) . . ?
C16 C15 C14 123.9(4) . . ?
C16 C15 H15 118.1 . . ?
C14 C15 H15 118.1 . . ?
C15 C16 C17 117.2(4) . . ?
C15 C16 H16 121.4 . . ?
C17 C16 H16 121.4 . . ?
C18 C17 C16 121.1(4) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 122.7(3) . . ?
C17 C18 H18 118.6 . . ?
C19 C18 H18 118.6 . . ?
N3 C19 C18 122.9(3) . . ?
N3 C19 C14 122.5(3) . . ?
C18 C19 C14 114.6(3) . . ?
C25 C20 C21 119.4(3) . . ?
C25 C20 N3 122.3(3) . . ?
C21 C20 N3 118.2(3) . . ?
C22 C21 C20 119.2(3) . . ?
C22 C21 C26 119.0(3) . . ?
C20 C21 C26 121.7(3) . . ?
C23 C22 C21 121.3(4) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C24 119.7(3) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C23 C24 C25 121.4(4) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C24 C25 C20 119.0(4) . . ?
C24 C25 C29 119.7(3) . . ?
C20 C25 C29 121.2(3) . . ?
C21 C26 C28 112.6(3) . . ?
C21 C26 C27 110.3(3) . . ?
C28 C26 C27 110.2(4) . . ?
C21 C26 H26 107.9 . . ?
C28 C26 H26 107.9 . . ?
C27 C26 H26 107.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 C30 112.0(3) . . ?
C25 C29 C31 114.0(3) . . ?
C30 C29 C31 109.7(4) . . ?
C25 C29 H29 106.9 . . ?
C30 C29 H29 106.9 . . ?
C31 C29 H29 106.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si1 C33 H33A 109.5 . . ?
Si1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si2 C34 H34A 109.5 . . ?
Si2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si2 C35 H35A 109.5 . . ?
Si2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si2 N4 Si1 C33 75.0(3) . . . . ?
Ba1 N4 Si1 C33 -118.9(2) . . . . ?
Si2 N4 Si1 C32 -48.8(3) . . . . ?
Ba1 N4 Si1 C32 117.3(2) . . . . ?
Si1 N4 Si2 C35 -74.2(3) . . . . ?
Ba1 N4 Si2 C35 117.37(18) . . . . ?
Si1 N4 Si2 C34 52.0(3) . . . . ?
Ba1 N4 Si2 C34 -116.4(2) . . . . ?
C11 N1 C1 C2 -167.7(4) . . . . ?
C10 N1 C1 C2 71.7(5) . . . . ?
Ba1 N1 C1 C2 -53.1(4) . . . . ?
C3 O1 C2 C1 172.9(4) . . . . ?
Ba1 O1 C2 C1 -36.5(5) . . . . ?
N1 C1 C2 O1 60.6(5) . . . . ?
C2 O1 C3 C4 179.3(4) . . . . ?
Ba1 O1 C3 C4 28.1(5) . . . . ?
C5 O2 C4 C3 -78.8(5) . . . . ?
Ba1 O2 C4 C3 60.4(4) . . . . ?
O1 C3 C4 O2 -58.7(5) . . . . ?
C4 O2 C5 C6 -177.8(4) . . . . ?
Ba1 O2 C5 C6 46.0(5) . . . . ?
C7 O3 C6 C5 -94.5(5) . . . . ?
Ba1 O3 C6 C5 50.5(5) . . . . ?
O2 C5 C6 O3 -63.5(5) . . . . ?
C6 O3 C7 C8 170.0(4) . . . . ?
Ba1 O3 C7 C8 27.7(5) . . . . ?
C9 O4 C8 C7 -168.4(3) . . . . ?
Ba1 O4 C8 C7 69.0(3) . . . . ?
O3 C7 C8 O4 -64.0(4) . . . . ?
C8 O4 C9 C10 170.1(3) . . . . ?
Ba1 O4 C9 C10 -68.0(3) . . . . ?
C1 N1 C10 C9 -154.8(3) . . . . ?
C11 N1 C10 C9 83.2(4) . . . . ?
Ba1 N1 C10 C9 -31.4(4) . . . . ?
O4 C9 C10 N1 67.9(4) . . . . ?
C1 N1 C11 C12 64.1(4) . . . . ?
C10 N1 C11 C12 -174.4(3) . . . . ?
Ba1 N1 C11 C12 -54.2(4) . . . . ?
C13 N2 C12 C11 131.0(4) . . . . ?
Ba1 N2 C12 C11 -15.7(4) . . . . ?
N1 C11 C12 N2 51.2(5) . . . . ?
C12 N2 C13 C14 168.8(4) . . . . ?
Ba1 N2 C13 C14 -42.0(5) . . . . ?
N2 C13 C14 C15 177.6(4) . . . . ?
N2 C13 C14 C19 -14.0(6) . . . . ?
C13 C14 C15 C16 165.1(4) . . . . ?
C19 C14 C15 C16 -4.1(6) . . . . ?
C14 C15 C16 C17 -5.5(6) . . . . ?
C15 C16 C17 C18 5.6(6) . . . . ?
C16 C17 C18 C19 4.0(6) . . . . ?
C20 N3 C19 C18 22.0(5) . . . . ?
Ba1 N3 C19 C18 -154.8(3) . . . . ?
C20 N3 C19 C14 -156.9(3) . . . . ?
Ba1 N3 C19 C14 26.3(4) . . . . ?
C17 C18 C19 N3 167.9(4) . . . . ?
C17 C18 C19 C14 -13.1(5) . . . . ?
C15 C14 C19 N3 -168.1(3) . . . . ?
C13 C14 C19 N3 23.9(6) . . . . ?
C15 C14 C19 C18 12.8(5) . . . . ?
C13 C14 C19 C18 -155.2(3) . . . . ?
C19 N3 C20 C25 -107.1(4) . . . . ?
Ba1 N3 C20 C25 69.7(4) . . . . ?
C19 N3 C20 C21 77.1(4) . . . . ?
Ba1 N3 C20 C21 -106.1(3) . . . . ?
C25 C20 C21 C22 -0.9(6) . . . . ?
N3 C20 C21 C22 175.1(3) . . . . ?
C25 C20 C21 C26 -177.2(3) . . . . ?
N3 C20 C21 C26 -1.3(5) . . . . ?
C20 C21 C22 C23 0.3(6) . . . . ?
C26 C21 C22 C23 176.7(4) . . . . ?
C21 C22 C23 C24 0.1(6) . . . . ?
C22 C23 C24 C25 0.2(6) . . . . ?
C23 C24 C25 C20 -0.8(6) . . . . ?
C23 C24 C25 C29 179.7(4) . . . . ?
C21 C20 C25 C24 1.1(5) . . . . ?
N3 C20 C25 C24 -174.7(3) . . . . ?
C21 C20 C25 C29 -179.4(4) . . . . ?
N3 C20 C25 C29 4.8(6) . . . . ?
C22 C21 C26 C28 54.4(5) . . . . ?
C20 C21 C26 C28 -129.2(4) . . . . ?
C22 C21 C26 C27 -69.1(5) . . . . ?
C20 C21 C26 C27 107.2(4) . . . . ?
C24 C25 C29 C30 -101.3(4) . . . . ?
C20 C25 C29 C30 79.2(5) . . . . ?
C24 C25 C29 C31 24.0(5) . . . . ?
C20 C25 C29 C31 -155.5(4) . . . . ?

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR HRYS364                                                #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
####################################################################### 
# 
# 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_HR_YS_203
_database_code_depnum_ccdc_archive 'CCDC 1896039'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2019-05-13 deposited with the CCDC.	2019-05-14 downloaded from the CCDC.
;


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C31 H47 N3 O4'
_chemical_formula_sum            'C31 H47 N3 O4'
_chemical_formula_weight         525.71
_chemical_compound_source        'synthesis as described'

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


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

_cell_length_a                   8.4534(7)
_cell_length_b                   15.7051(16)
_cell_length_c                   23.035(2)
_cell_angle_alpha                82.635(3)
_cell_angle_beta                 89.876(3)
_cell_angle_gamma                78.763(3)
_cell_volume                     2973.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9971
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      27.47
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.110
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1144
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.077
_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  0.518
_exptl_absorpt_correction_T_max  0.992

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

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.1256
_diffrn_reflns_av_uneti/neti     0.0944
_diffrn_reflns_number            62869
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.003
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             13555
_reflns_number_gt                8877
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

Despite the fact that several crystals of this preparation has been measured,
no low Rint value suitable data set (Rint=12.5 for the best measured 
crystal), has been obtained, probably because of the presence of a twinning, 
which however could not be detected and then taken into account. Consequently,
final structural refinement converged to high R factors (R1=10.4) and a quite 
large residual electronic density (1.4 e/A^3).
Let us note that cell parameters, symmetry and centric space group has to be 
considered without ambiguity, leading to the presence of 2 independent 
molecules in the asymetric unit.
;

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

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

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

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13555
_refine_ls_number_parameters     699
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1465
_refine_ls_R_factor_gt           0.1037
_refine_ls_wR_factor_ref         0.3265
_refine_ls_wR_factor_gt          0.2880
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_restrained_S_all      1.149
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.396
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.130

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



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

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

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.2831(3) 0.15143(15) 0.32358(10) 0.0146(5) Uani 1 1 d . . . . .
C2 C 0.2598(4) 0.0808(2) 0.29032(13) 0.0215(7) Uani 1 1 d . . . . .
H2A H 0.354841 0.066982 0.265539 0.026 Uiso 1 1 calc R U . . .
H2B H 0.164648 0.102911 0.263791 0.026 Uiso 1 1 calc R U . . .
C3 C 0.2362(4) -0.0027(2) 0.32593(14) 0.0216(7) Uani 1 1 d . . . . .
H3A H 0.141453 0.009351 0.351083 0.026 Uiso 1 1 calc R U . . .
H3B H 0.216184 -0.044807 0.299605 0.026 Uiso 1 1 calc R U . . .
O4 O 0.3756(3) -0.03885(14) 0.36100(11) 0.0276(6) Uani 1 1 d . . . . .
C5 C 0.3800(4) -0.1269(2) 0.38566(15) 0.0259(7) Uani 1 1 d . . . . .
H5A H 0.444772 -0.167221 0.360985 0.031 Uiso 1 1 calc R U . . .
H5B H 0.269208 -0.138902 0.387246 0.031 Uiso 1 1 calc R U . . .
C6 C 0.4530(4) -0.1417(2) 0.44603(15) 0.0234(7) Uani 1 1 d . . . . .
H6A H 0.487028 -0.205157 0.459177 0.028 Uiso 1 1 calc R U . . .
H6B H 0.548781 -0.114171 0.446569 0.028 Uiso 1 1 calc R U . . .
O7 O 0.3333(3) -0.10325(16) 0.48360(10) 0.0269(5) Uani 1 1 d . . . . .
C8 C 0.3929(4) -0.0955(2) 0.53942(14) 0.0256(7) Uani 1 1 d . . . . .
H8A H 0.484675 -0.064619 0.535500 0.031 Uiso 1 1 calc R U . . .
H8B H 0.430905 -0.154248 0.561592 0.031 Uiso 1 1 calc R U . . .
C9 C 0.2592(4) -0.0450(2) 0.57070(14) 0.0285(8) Uani 1 1 d . . . . .
H9A H 0.163900 -0.073083 0.571304 0.034 Uiso 1 1 calc R U . . .
H9B H 0.293295 -0.043989 0.611653 0.034 Uiso 1 1 calc R U . . .
O10 O 0.2189(3) 0.04234(15) 0.54092(10) 0.0245(5) Uani 1 1 d . . . . .
C11 C 0.0599(4) 0.0860(2) 0.54771(13) 0.0227(7) Uani 1 1 d . . . . .
H11A H 0.039904 0.091165 0.589590 0.027 Uiso 1 1 calc R U . . .
H11B H -0.016822 0.052488 0.533636 0.027 Uiso 1 1 calc R U . . .
C12 C 0.0359(4) 0.1755(2) 0.51293(13) 0.0216(7) Uani 1 1 d . . . . .
H12A H -0.062362 0.212117 0.526610 0.026 Uiso 1 1 calc R U . . .
H12B H 0.128507 0.202551 0.521170 0.026 Uiso 1 1 calc R U . . .
O13 O 0.0207(2) 0.17672(14) 0.45102(9) 0.0197(5) Uani 1 1 d . . . . .
C14 C 0.1688(3) 0.1489(2) 0.42275(12) 0.0166(6) Uani 1 1 d . . . . .
H14A H 0.200411 0.084254 0.429008 0.020 Uiso 1 1 calc R U . . .
H14B H 0.255903 0.173730 0.438771 0.020 Uiso 1 1 calc R U . . .
C15 C 0.1411(4) 0.18151(19) 0.35785(13) 0.0169(6) Uani 1 1 d . . . . .
H15A H 0.047541 0.160343 0.343336 0.020 Uiso 1 1 calc R U . . .
H15B H 0.115126 0.246315 0.352213 0.020 Uiso 1 1 calc R U . . .
C16 C 0.3244(4) 0.22226(19) 0.28278(12) 0.0172(6) Uani 1 1 d . . . . .
H16A H 0.224424 0.257122 0.262932 0.021 Uiso 1 1 calc R U . . .
H16B H 0.394862 0.196766 0.252455 0.021 Uiso 1 1 calc R U . . .
C17 C 0.4098(4) 0.2828(2) 0.31211(13) 0.0211(7) Uani 1 1 d . . . . .
H17A H 0.341221 0.308444 0.342845 0.025 Uiso 1 1 calc R U . . .
H17B H 0.512507 0.249340 0.330754 0.025 Uiso 1 1 calc R U . . .
N18 N 0.4418(3) 0.35233(16) 0.26781(10) 0.0163(5) Uani 1 1 d . . . . .
C19 C 0.3698(3) 0.42977(19) 0.27254(12) 0.0146(6) Uani 1 1 d . . . . .
H19 H 0.306345 0.438518 0.306150 0.018 Uiso 1 1 calc R U . . .
C20 C 0.3768(3) 0.50681(18) 0.23016(12) 0.0119(6) Uani 1 1 d . . . . .
C21 C 0.2872(4) 0.5876(2) 0.24130(14) 0.0195(6) Uani 1 1 d . . . . .
H21 H 0.225260 0.589882 0.275726 0.023 Uiso 1 1 calc R U . . .
C22 C 0.2854(4) 0.6642(2) 0.20413(15) 0.0241(7) Uani 1 1 d . . . . .
H22 H 0.223811 0.718186 0.212845 0.029 Uiso 1 1 calc R U . . .
C23 C 0.3764(4) 0.6604(2) 0.15331(15) 0.0252(7) Uani 1 1 d . . . . .
H23 H 0.377019 0.712403 0.127317 0.030 Uiso 1 1 calc R U . . .
C24 C 0.4657(4) 0.5814(2) 0.14060(13) 0.0206(7) Uani 1 1 d . . . . .
H24 H 0.526041 0.580067 0.105774 0.025 Uiso 1 1 calc R U . . .
C25 C 0.4688(3) 0.50306(18) 0.17823(12) 0.0117(6) Uani 1 1 d . . . . .
N26 N 0.5563(3) 0.42471(16) 0.16598(10) 0.0155(5) Uani 1 1 d . . . . .
H26 H 0.546(4) 0.381(2) 0.1888(16) 0.019 Uiso 1 1 d . U . . .
C27 C 0.6438(4) 0.41203(18) 0.11365(12) 0.0147(6) Uani 1 1 d . . . . .
C28 C 0.7992(4) 0.43133(19) 0.10927(14) 0.0200(7) Uani 1 1 d . . . . .
C29 C 0.8848(4) 0.4152(2) 0.05872(17) 0.0294(8) Uani 1 1 d . . . . .
H29 H 0.988732 0.429381 0.054353 0.035 Uiso 1 1 calc R U . . .
C30 C 0.8213(5) 0.3790(2) 0.01522(16) 0.0339(9) Uani 1 1 d . . . . .
H30 H 0.883332 0.366281 -0.018145 0.041 Uiso 1 1 calc R U . . .
C31 C 0.6674(4) 0.3610(2) 0.01959(14) 0.0251(7) Uani 1 1 d . . . . .
H31 H 0.624389 0.337085 -0.011291 0.030 Uiso 1 1 calc R U . . .
C32 C 0.5744(4) 0.37740(19) 0.06855(13) 0.0163(6) Uani 1 1 d . . . . .
C33 C 0.8761(4) 0.4665(2) 0.15812(15) 0.0242(7) Uani 1 1 d . . . . .
H33 H 0.789469 0.486937 0.185620 0.029 Uiso 1 1 calc R U . . .
C34 C 1.0007(5) 0.3934(3) 0.19240(19) 0.0386(9) Uani 1 1 d . . . . .
H34A H 0.948616 0.344814 0.207565 0.058 Uiso 1 1 calc R U . . .
H34B H 1.045434 0.416091 0.225125 0.058 Uiso 1 1 calc R U . . .
H34C H 1.087780 0.372606 0.166441 0.058 Uiso 1 1 calc R U . . .
C35 C 0.9535(6) 0.5446(3) 0.1353(2) 0.0484(11) Uani 1 1 d . . . . .
H35A H 1.040606 0.525814 0.108853 0.073 Uiso 1 1 calc R U . . .
H35B H 0.997567 0.566730 0.168425 0.073 Uiso 1 1 calc R U . . .
H35C H 0.871843 0.591012 0.114194 0.073 Uiso 1 1 calc R U . . .
C36 C 0.4071(4) 0.3572(2) 0.07367(14) 0.0216(7) Uani 1 1 d . . . . .
H36 H 0.339621 0.402860 0.094591 0.026 Uiso 1 1 calc R U . . .
C37 C 0.3260(5) 0.3592(3) 0.01429(17) 0.0368(9) Uani 1 1 d . . . . .
H37A H 0.322833 0.416435 -0.008882 0.055 Uiso 1 1 calc R U . . .
H37B H 0.215727 0.349394 0.020031 0.055 Uiso 1 1 calc R U . . .
H37C H 0.387263 0.313199 -0.006429 0.055 Uiso 1 1 calc R U . . .
C38 C 0.4123(5) 0.2681(2) 0.11035(16) 0.0308(8) Uani 1 1 d . . . . .
H38A H 0.479799 0.222208 0.091171 0.046 Uiso 1 1 calc R U . . .
H38B H 0.302716 0.256428 0.113975 0.046 Uiso 1 1 calc R U . . .
H38C H 0.457699 0.268639 0.149382 0.046 Uiso 1 1 calc R U . . .
N51 N 0.1872(3) 0.36083(17) 0.67750(11) 0.0200(6) Uani 1 1 d . . . . .
C52 C 0.2551(5) 0.4199(2) 0.70953(15) 0.0352(9) Uani 1 1 d . . . . .
H52A H 0.374225 0.403328 0.709374 0.042 Uiso 1 1 calc R U . . .
H52B H 0.221420 0.412281 0.750754 0.042 Uiso 1 1 calc R U . . .
C53 C 0.2045(6) 0.5161(2) 0.68458(15) 0.0386(10) Uani 1 1 d . . . . .
H53A H 0.085956 0.530864 0.678351 0.046 Uiso 1 1 calc R U . . .
H53B H 0.233961 0.553069 0.712949 0.046 Uiso 1 1 calc R U . . .
O54 O 0.2802(3) 0.53397(15) 0.63111(10) 0.0295(6) Uani 1 1 d . . . . .
C55 C 0.2371(4) 0.6244(2) 0.60939(15) 0.0256(7) Uani 1 1 d . . . . .
H55A H 0.265146 0.659697 0.639096 0.031 Uiso 1 1 calc R U . . .
H55B H 0.119277 0.640659 0.601586 0.031 Uiso 1 1 calc R U . . .
C56 C 0.3240(4) 0.6436(2) 0.55443(15) 0.0252(7) Uani 1 1 d . . . . .
H56A H 0.310064 0.707767 0.543730 0.030 Uiso 1 1 calc R U . . .
H56B H 0.440755 0.619304 0.560784 0.030 Uiso 1 1 calc R U . . .
O57 O 0.2623(3) 0.60541(16) 0.50674(10) 0.0290(6) Uani 1 1 d . . . . .
C58 C 0.3657(4) 0.6081(2) 0.45720(15) 0.0304(8) Uani 1 1 d . . . . .
H58A H 0.475167 0.574654 0.468880 0.036 Uiso 1 1 calc R U . . .
H58B H 0.374074 0.669523 0.443884 0.036 Uiso 1 1 calc R U . . .
C59 C 0.2998(5) 0.5692(2) 0.40686(16) 0.0309(8) Uani 1 1 d . . . . .
H59A H 0.186904 0.599429 0.397537 0.037 Uiso 1 1 calc R U . . .
H59B H 0.364245 0.579107 0.371590 0.037 Uiso 1 1 calc R U . . .
O60 O 0.3051(3) 0.47847(17) 0.42137(11) 0.0340(6) Uani 1 1 d . . . . .
C61 C 0.1593(5) 0.4590(2) 0.44361(15) 0.0321(8) Uani 1 1 d . . . . .
H61A H 0.075482 0.473334 0.412022 0.039 Uiso 1 1 calc R U . . .
H61B H 0.122753 0.495352 0.474987 0.039 Uiso 1 1 calc R U . . .
C62 C 0.1800(5) 0.3641(2) 0.46760(15) 0.0352(9) Uani 1 1 d . . . . .
H62A H 0.072178 0.349310 0.474144 0.042 Uiso 1 1 calc R U . . .
H62B H 0.233970 0.328341 0.438134 0.042 Uiso 1 1 calc R U . . .
O63 O 0.2716(3) 0.34143(16) 0.52097(10) 0.0306(6) Uani 1 1 d . . . . .
C64 C 0.1800(4) 0.3706(2) 0.56976(14) 0.0271(7) Uani 1 1 d . . . . .
H64A H 0.080698 0.345834 0.572904 0.032 Uiso 1 1 calc R U . . .
H64B H 0.148076 0.435239 0.563926 0.032 Uiso 1 1 calc R U . . .
C65 C 0.2816(4) 0.3410(2) 0.62501(13) 0.0244(7) Uani 1 1 d . . . . .
H65A H 0.323810 0.277151 0.628064 0.029 Uiso 1 1 calc R U . . .
H65B H 0.374879 0.370773 0.623205 0.029 Uiso 1 1 calc R U . . .
C66 C 0.1749(4) 0.2803(2) 0.71620(13) 0.0207(7) Uani 1 1 d . . . . .
H66A H 0.121660 0.296311 0.752668 0.025 Uiso 1 1 calc R U . . .
H66B H 0.284830 0.246658 0.726917 0.025 Uiso 1 1 calc R U . . .
C67 C 0.0811(4) 0.2226(2) 0.68851(13) 0.0230(7) Uani 1 1 d . . . . .
H67A H -0.025010 0.257151 0.673660 0.028 Uiso 1 1 calc R U . . .
H67B H 0.140897 0.199250 0.655115 0.028 Uiso 1 1 calc R U . . .
N68 N 0.0584(3) 0.15041(17) 0.73254(11) 0.0184(6) Uani 1 1 d . . . . .
C69 C 0.1326(4) 0.07399(19) 0.72668(12) 0.0160(6) Uani 1 1 d . . . . .
H69 H 0.198880 0.067377 0.693547 0.019 Uiso 1 1 calc R U . . .
C70 C 0.1245(3) -0.00513(19) 0.76697(12) 0.0129(6) Uani 1 1 d . . . . .
C71 C 0.2087(4) -0.0856(2) 0.75338(13) 0.0190(6) Uani 1 1 d . . . . .
H71 H 0.268716 -0.086684 0.718467 0.023 Uiso 1 1 calc R U . . .
C72 C 0.2083(4) -0.1631(2) 0.78838(14) 0.0234(7) Uani 1 1 d . . . . .
H72 H 0.265281 -0.216948 0.777706 0.028 Uiso 1 1 calc R U . . .
C73 C 0.1216(4) -0.1608(2) 0.84037(14) 0.0229(7) Uani 1 1 d . . . . .
H73 H 0.121712 -0.213601 0.865603 0.027 Uiso 1 1 calc R U . . .
C74 C 0.0360(4) -0.08259(19) 0.85535(13) 0.0173(6) Uani 1 1 d . . . . .
H74 H -0.023202 -0.082668 0.890451 0.021 Uiso 1 1 calc R U . . .
C75 C 0.0351(3) -0.00278(18) 0.81942(11) 0.0111(5) Uani 1 1 d . . . . .
N76 N -0.0493(3) 0.07488(16) 0.83345(10) 0.0137(5) Uani 1 1 d . . . . .
H76 H -0.034(4) 0.118(2) 0.8120(16) 0.016 Uiso 1 1 d . U . . .
C77 C -0.1434(3) 0.08659(17) 0.88453(12) 0.0120(6) Uani 1 1 d . . . . .
C78 C -0.3012(3) 0.07120(19) 0.88533(12) 0.0154(6) Uani 1 1 d . . . . .
C79 C -0.3944(4) 0.0888(2) 0.93399(14) 0.0227(7) Uani 1 1 d . . . . .
H79 H -0.501400 0.078333 0.935396 0.027 Uiso 1 1 calc R U . . .
C80 C -0.3329(4) 0.1214(2) 0.98022(14) 0.0239(7) Uani 1 1 d . . . . .
H80 H -0.398827 0.134660 1.012596 0.029 Uiso 1 1 calc R U . . .
C81 C -0.1763(4) 0.1348(2) 0.97957(13) 0.0189(6) Uani 1 1 d . . . . .
H81 H -0.134875 0.156290 1.011910 0.023 Uiso 1 1 calc R U . . .
C82 C -0.0778(3) 0.11732(18) 0.93205(12) 0.0127(6) Uani 1 1 d . . . . .
C83 C -0.3722(4) 0.0370(2) 0.83451(13) 0.0190(6) Uani 1 1 d . . . . .
H83 H -0.280863 0.010243 0.810858 0.023 Uiso 1 1 calc R U . . .
C84 C -0.4783(5) 0.1113(3) 0.79491(18) 0.0422(10) Uani 1 1 d . . . . .
H84A H -0.568786 0.138711 0.817199 0.063 Uiso 1 1 calc R U . . .
H84B H -0.519869 0.087970 0.761853 0.063 Uiso 1 1 calc R U . . .
H84C H -0.414581 0.155036 0.780191 0.063 Uiso 1 1 calc R U . . .
C85 C -0.4684(6) -0.0335(3) 0.85550(18) 0.0425(10) Uani 1 1 d . . . . .
H85A H -0.402881 -0.078261 0.883892 0.064 Uiso 1 1 calc R U . . .
H85B H -0.497050 -0.060589 0.821993 0.064 Uiso 1 1 calc R U . . .
H85C H -0.566964 -0.006922 0.874076 0.064 Uiso 1 1 calc R U . . .
C86 C 0.0942(4) 0.1325(2) 0.93108(12) 0.0173(6) Uani 1 1 d . . . . .
H86 H 0.160751 0.085673 0.910867 0.021 Uiso 1 1 calc R U . . .
C87 C 0.1033(4) 0.2205(2) 0.89563(15) 0.0284(8) Uani 1 1 d . . . . .
H87A H 0.061920 0.222018 0.855724 0.043 Uiso 1 1 calc R U . . .
H87B H 0.215724 0.227951 0.894274 0.043 Uiso 1 1 calc R U . . .
H87C H 0.038094 0.267863 0.914152 0.043 Uiso 1 1 calc R U . . .
C88 C 0.1687(4) 0.1264(2) 0.99247(14) 0.0254(7) Uani 1 1 d . . . . .
H88A H 0.111716 0.174704 1.012239 0.038 Uiso 1 1 calc R U . . .
H88B H 0.282841 0.130011 0.989280 0.038 Uiso 1 1 calc R U . . .
H88C H 0.159014 0.070470 1.015146 0.038 Uiso 1 1 calc R U . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C16 1.458(3) . ?
N1 C15 1.469(4) . ?
N1 C2 1.470(4) . ?
C2 C3 1.503(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 O4 1.410(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
O4 C5 1.419(4) . ?
C5 C6 1.495(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 O7 1.424(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
O7 C8 1.410(4) . ?
C8 C9 1.489(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 O10 1.431(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
O10 C11 1.403(4) . ?
C11 C12 1.503(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O13 1.429(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
O13 C14 1.428(3) . ?
C14 C15 1.520(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.522(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 N18 1.461(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
N18 C19 1.268(4) . ?
C19 C20 1.465(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.399(4) . ?
C20 C25 1.427(4) . ?
C21 C22 1.381(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.401(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.406(4) . ?
C24 H24 0.9500 . ?
C25 N26 1.369(4) . ?
N26 C27 1.428(4) . ?
N26 H26 0.83(4) . ?
C27 C28 1.405(4) . ?
C27 C32 1.411(4) . ?
C28 C29 1.394(5) . ?
C28 C33 1.515(5) . ?
C29 C30 1.371(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.385(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.396(4) . ?
C31 H31 0.9500 . ?
C32 C36 1.510(4) . ?
C33 C34 1.533(5) . ?
C33 C35 1.534(5) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.525(5) . ?
C36 C38 1.532(5) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
N51 C52 1.456(4) . ?
N51 C66 1.472(4) . ?
N51 C65 1.481(4) . ?
C52 C53 1.524(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 O54 1.408(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
O54 C55 1.421(4) . ?
C55 C56 1.489(5) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 O57 1.460(4) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
O57 C58 1.437(4) . ?
C58 C59 1.531(5) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 O60 1.413(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
O60 C61 1.407(4) . ?
C61 C62 1.499(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 O63 1.422(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
O63 C64 1.436(4) . ?
C64 C65 1.507(4) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.511(4) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 N68 1.463(4) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
N68 C69 1.265(4) . ?
C69 C70 1.465(4) . ?
C69 H69 0.9500 . ?
C70 C71 1.397(4) . ?
C70 C75 1.425(4) . ?
C71 C72 1.371(4) . ?
C71 H71 0.9500 . ?
C72 C73 1.404(4) . ?
C72 H72 0.9500 . ?
C73 C74 1.382(4) . ?
C73 H73 0.9500 . ?
C74 C75 1.409(4) . ?
C74 H74 0.9500 . ?
C75 N76 1.364(4) . ?
N76 C77 1.431(3) . ?
N76 H76 0.81(4) . ?
C77 C78 1.401(4) . ?
C77 C82 1.408(4) . ?
C78 C79 1.394(4) . ?
C78 C83 1.519(4) . ?
C79 C80 1.383(5) . ?
C79 H79 0.9500 . ?
C80 C81 1.381(4) . ?
C80 H80 0.9500 . ?
C81 C82 1.397(4) . ?
C81 H81 0.9500 . ?
C82 C86 1.519(4) . ?
C83 C84 1.523(5) . ?
C83 C85 1.528(5) . ?
C83 H83 1.0000 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 C87 1.527(4) . ?
C86 C88 1.533(4) . ?
C86 H86 1.0000 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16 N1 C15 112.1(2) . . ?
C16 N1 C2 108.4(2) . . ?
C15 N1 C2 112.0(2) . . ?
N1 C2 C3 116.1(3) . . ?
N1 C2 H2A 108.3 . . ?
C3 C2 H2A 108.3 . . ?
N1 C2 H2B 108.3 . . ?
C3 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
O4 C3 C2 109.3(3) . . ?
O4 C3 H3A 109.8 . . ?
C2 C3 H3A 109.8 . . ?
O4 C3 H3B 109.8 . . ?
C2 C3 H3B 109.8 . . ?
H3A C3 H3B 108.3 . . ?
C3 O4 C5 113.0(2) . . ?
O4 C5 C6 109.3(3) . . ?
O4 C5 H5A 109.8 . . ?
C6 C5 H5A 109.8 . . ?
O4 C5 H5B 109.8 . . ?
C6 C5 H5B 109.8 . . ?
H5A C5 H5B 108.3 . . ?
O7 C6 C5 107.4(3) . . ?
O7 C6 H6A 110.2 . . ?
C5 C6 H6A 110.2 . . ?
O7 C6 H6B 110.2 . . ?
C5 C6 H6B 110.2 . . ?
H6A C6 H6B 108.5 . . ?
C8 O7 C6 114.2(2) . . ?
O7 C8 C9 107.9(3) . . ?
O7 C8 H8A 110.1 . . ?
C9 C8 H8A 110.1 . . ?
O7 C8 H8B 110.1 . . ?
C9 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
O10 C9 C8 108.6(3) . . ?
O10 C9 H9A 110.0 . . ?
C8 C9 H9A 110.0 . . ?
O10 C9 H9B 110.0 . . ?
C8 C9 H9B 110.0 . . ?
H9A C9 H9B 108.3 . . ?
C11 O10 C9 115.2(2) . . ?
O10 C11 C12 108.7(2) . . ?
O10 C11 H11A 110.0 . . ?
C12 C11 H11A 110.0 . . ?
O10 C11 H11B 110.0 . . ?
C12 C11 H11B 110.0 . . ?
H11A C11 H11B 108.3 . . ?
O13 C12 C11 114.8(3) . . ?
O13 C12 H12A 108.6 . . ?
C11 C12 H12A 108.6 . . ?
O13 C12 H12B 108.6 . . ?
C11 C12 H12B 108.6 . . ?
H12A C12 H12B 107.5 . . ?
C14 O13 C12 114.6(2) . . ?
O13 C14 C15 107.1(2) . . ?
O13 C14 H14A 110.3 . . ?
C15 C14 H14A 110.3 . . ?
O13 C14 H14B 110.3 . . ?
C15 C14 H14B 110.3 . . ?
H14A C14 H14B 108.5 . . ?
N1 C15 C14 111.9(2) . . ?
N1 C15 H15A 109.2 . . ?
C14 C15 H15A 109.2 . . ?
N1 C15 H15B 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
N1 C16 C17 113.3(2) . . ?
N1 C16 H16A 108.9 . . ?
C17 C16 H16A 108.9 . . ?
N1 C16 H16B 108.9 . . ?
C17 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
N18 C17 C16 108.8(2) . . ?
N18 C17 H17A 109.9 . . ?
C16 C17 H17A 109.9 . . ?
N18 C17 H17B 109.9 . . ?
C16 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
C19 N18 C17 117.1(3) . . ?
N18 C19 C20 125.0(3) . . ?
N18 C19 H19 117.5 . . ?
C20 C19 H19 117.5 . . ?
C21 C20 C25 118.9(3) . . ?
C21 C20 C19 117.9(3) . . ?
C25 C20 C19 123.2(3) . . ?
C22 C21 C20 122.5(3) . . ?
C22 C21 H21 118.8 . . ?
C20 C21 H21 118.8 . . ?
C21 C22 C23 118.5(3) . . ?
C21 C22 H22 120.7 . . ?
C23 C22 H22 120.7 . . ?
C24 C23 C22 120.6(3) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 121.3(3) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
N26 C25 C24 121.8(3) . . ?
N26 C25 C20 120.1(2) . . ?
C24 C25 C20 118.2(3) . . ?
C25 N26 C27 125.0(2) . . ?
C25 N26 H26 116(2) . . ?
C27 N26 H26 118(2) . . ?
C28 C27 C32 121.7(3) . . ?
C28 C27 N26 119.2(3) . . ?
C32 C27 N26 119.1(3) . . ?
C29 C28 C27 118.1(3) . . ?
C29 C28 C33 119.9(3) . . ?
C27 C28 C33 122.0(3) . . ?
C30 C29 C28 121.0(3) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C31 120.5(3) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C30 C31 C32 121.2(3) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C31 C32 C27 117.5(3) . . ?
C31 C32 C36 121.3(3) . . ?
C27 C32 C36 121.2(3) . . ?
C28 C33 C34 110.2(3) . . ?
C28 C33 C35 112.2(3) . . ?
C34 C33 C35 110.6(3) . . ?
C28 C33 H33 107.9 . . ?
C34 C33 H33 107.9 . . ?
C35 C33 H33 107.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 C37 112.8(3) . . ?
C32 C36 C38 110.4(3) . . ?
C37 C36 C38 109.9(3) . . ?
C32 C36 H36 107.8 . . ?
C37 C36 H36 107.8 . . ?
C38 C36 H36 107.8 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C52 N51 C66 110.5(2) . . ?
C52 N51 C65 111.4(3) . . ?
C66 N51 C65 111.4(3) . . ?
N51 C52 C53 113.9(3) . . ?
N51 C52 H52A 108.8 . . ?
C53 C52 H52A 108.8 . . ?
N51 C52 H52B 108.8 . . ?
C53 C52 H52B 108.8 . . ?
H52A C52 H52B 107.7 . . ?
O54 C53 C52 110.9(3) . . ?
O54 C53 H53A 109.5 . . ?
C52 C53 H53A 109.5 . . ?
O54 C53 H53B 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 108.1 . . ?
C53 O54 C55 110.4(3) . . ?
O54 C55 C56 110.1(3) . . ?
O54 C55 H55A 109.6 . . ?
C56 C55 H55A 109.6 . . ?
O54 C55 H55B 109.6 . . ?
C56 C55 H55B 109.6 . . ?
H55A C55 H55B 108.2 . . ?
O57 C56 C55 110.6(3) . . ?
O57 C56 H56A 109.5 . . ?
C55 C56 H56A 109.5 . . ?
O57 C56 H56B 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 108.1 . . ?
C58 O57 C56 110.8(2) . . ?
O57 C58 C59 110.9(3) . . ?
O57 C58 H58A 109.5 . . ?
C59 C58 H58A 109.5 . . ?
O57 C58 H58B 109.5 . . ?
C59 C58 H58B 109.5 . . ?
H58A C58 H58B 108.1 . . ?
O60 C59 C58 111.5(3) . . ?
O60 C59 H59A 109.3 . . ?
C58 C59 H59A 109.3 . . ?
O60 C59 H59B 109.3 . . ?
C58 C59 H59B 109.3 . . ?
H59A C59 H59B 108.0 . . ?
C61 O60 C59 113.2(3) . . ?
O60 C61 C62 110.8(3) . . ?
O60 C61 H61A 109.5 . . ?
C62 C61 H61A 109.5 . . ?
O60 C61 H61B 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 108.1 . . ?
O63 C62 C61 113.5(3) . . ?
O63 C62 H62A 108.9 . . ?
C61 C62 H62A 108.9 . . ?
O63 C62 H62B 108.9 . . ?
C61 C62 H62B 108.9 . . ?
H62A C62 H62B 107.7 . . ?
C62 O63 C64 111.9(3) . . ?
O63 C64 C65 109.0(3) . . ?
O63 C64 H64A 109.9 . . ?
C65 C64 H64A 109.9 . . ?
O63 C64 H64B 109.9 . . ?
C65 C64 H64B 109.9 . . ?
H64A C64 H64B 108.3 . . ?
N51 C65 C64 111.3(3) . . ?
N51 C65 H65A 109.4 . . ?
C64 C65 H65A 109.4 . . ?
N51 C65 H65B 109.4 . . ?
C64 C65 H65B 109.4 . . ?
H65A C65 H65B 108.0 . . ?
N51 C66 C67 113.1(2) . . ?
N51 C66 H66A 109.0 . . ?
C67 C66 H66A 109.0 . . ?
N51 C66 H66B 109.0 . . ?
C67 C66 H66B 109.0 . . ?
H66A C66 H66B 107.8 . . ?
N68 C67 C66 108.8(2) . . ?
N68 C67 H67A 109.9 . . ?
C66 C67 H67A 109.9 . . ?
N68 C67 H67B 109.9 . . ?
C66 C67 H67B 109.9 . . ?
H67A C67 H67B 108.3 . . ?
C69 N68 C67 118.2(3) . . ?
N68 C69 C70 125.1(3) . . ?
N68 C69 H69 117.4 . . ?
C70 C69 H69 117.4 . . ?
C71 C70 C75 119.1(3) . . ?
C71 C70 C69 118.5(3) . . ?
C75 C70 C69 122.5(3) . . ?
C72 C71 C70 122.7(3) . . ?
C72 C71 H71 118.7 . . ?
C70 C71 H71 118.7 . . ?
C71 C72 C73 118.3(3) . . ?
C71 C72 H72 120.8 . . ?
C73 C72 H72 120.8 . . ?
C74 C73 C72 120.9(3) . . ?
C74 C73 H73 119.6 . . ?
C72 C73 H73 119.6 . . ?
C73 C74 C75 121.1(3) . . ?
C73 C74 H74 119.4 . . ?
C75 C74 H74 119.4 . . ?
N76 C75 C74 121.9(2) . . ?
N76 C75 C70 120.2(2) . . ?
C74 C75 C70 117.9(3) . . ?
C75 N76 C77 126.0(2) . . ?
C75 N76 H76 114(2) . . ?
C77 N76 H76 119(2) . . ?
C78 C77 C82 121.3(3) . . ?
C78 C77 N76 119.6(2) . . ?
C82 C77 N76 119.1(2) . . ?
C79 C78 C77 118.5(3) . . ?
C79 C78 C83 119.9(3) . . ?
C77 C78 C83 121.6(3) . . ?
C80 C79 C78 120.8(3) . . ?
C80 C79 H79 119.6 . . ?
C78 C79 H79 119.6 . . ?
C81 C80 C79 120.3(3) . . ?
C81 C80 H80 119.8 . . ?
C79 C80 H80 119.8 . . ?
C80 C81 C82 121.0(3) . . ?
C80 C81 H81 119.5 . . ?
C82 C81 H81 119.5 . . ?
C81 C82 C77 118.1(3) . . ?
C81 C82 C86 121.1(3) . . ?
C77 C82 C86 120.8(2) . . ?
C78 C83 C84 111.0(3) . . ?
C78 C83 C85 111.9(3) . . ?
C84 C83 C85 109.9(3) . . ?
C78 C83 H83 108.0 . . ?
C84 C83 H83 108.0 . . ?
C85 C83 H83 108.0 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C82 C86 C87 110.8(3) . . ?
C82 C86 C88 113.0(2) . . ?
C87 C86 C88 110.3(3) . . ?
C82 C86 H86 107.5 . . ?
C87 C86 H86 107.5 . . ?
C88 C86 H86 107.5 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C86 C88 H88A 109.5 . . ?
C86 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C86 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C16 N1 C2 C3 172.8(3) . . . . ?
C15 N1 C2 C3 -63.0(3) . . . . ?
N1 C2 C3 O4 -62.3(4) . . . . ?
C2 C3 O4 C5 -166.2(3) . . . . ?
C3 O4 C5 C6 -143.3(3) . . . . ?
O4 C5 C6 O7 76.8(3) . . . . ?
C5 C6 O7 C8 -167.5(3) . . . . ?
C6 O7 C8 C9 173.3(3) . . . . ?
O7 C8 C9 O10 -65.9(3) . . . . ?
C8 C9 O10 C11 153.9(3) . . . . ?
C9 O10 C11 C12 -178.7(2) . . . . ?
O10 C11 C12 O13 74.9(3) . . . . ?
C11 C12 O13 C14 -75.8(3) . . . . ?
C12 O13 C14 C15 -162.0(2) . . . . ?
C16 N1 C15 C14 -132.6(3) . . . . ?
C2 N1 C15 C14 105.2(3) . . . . ?
O13 C14 C15 N1 -176.1(2) . . . . ?
C15 N1 C16 C17 77.0(3) . . . . ?
C2 N1 C16 C17 -158.9(3) . . . . ?
N1 C16 C17 N18 -178.5(2) . . . . ?
C16 C17 N18 C19 114.8(3) . . . . ?
C17 N18 C19 C20 -175.1(3) . . . . ?
N18 C19 C20 C21 178.6(3) . . . . ?
N18 C19 C20 C25 -0.7(4) . . . . ?
C25 C20 C21 C22 -0.6(4) . . . . ?
C19 C20 C21 C22 -179.9(3) . . . . ?
C20 C21 C22 C23 0.3(5) . . . . ?
C21 C22 C23 C24 0.3(5) . . . . ?
C22 C23 C24 C25 -0.5(5) . . . . ?
C23 C24 C25 N26 179.9(3) . . . . ?
C23 C24 C25 C20 0.1(4) . . . . ?
C21 C20 C25 N26 -179.4(3) . . . . ?
C19 C20 C25 N26 0.0(4) . . . . ?
C21 C20 C25 C24 0.4(4) . . . . ?
C19 C20 C25 C24 179.7(3) . . . . ?
C24 C25 N26 C27 -4.1(4) . . . . ?
C20 C25 N26 C27 175.6(3) . . . . ?
C25 N26 C27 C28 82.6(4) . . . . ?
C25 N26 C27 C32 -99.7(3) . . . . ?
C32 C27 C28 C29 -0.1(4) . . . . ?
N26 C27 C28 C29 177.5(3) . . . . ?
C32 C27 C28 C33 -178.5(3) . . . . ?
N26 C27 C28 C33 -0.9(4) . . . . ?
C27 C28 C29 C30 -1.9(5) . . . . ?
C33 C28 C29 C30 176.5(3) . . . . ?
C28 C29 C30 C31 2.6(6) . . . . ?
C29 C30 C31 C32 -1.3(5) . . . . ?
C30 C31 C32 C27 -0.7(5) . . . . ?
C30 C31 C32 C36 -179.5(3) . . . . ?
C28 C27 C32 C31 1.4(4) . . . . ?
N26 C27 C32 C31 -176.2(3) . . . . ?
C28 C27 C32 C36 -179.8(3) . . . . ?
N26 C27 C32 C36 2.6(4) . . . . ?
C29 C28 C33 C34 -75.6(4) . . . . ?
C27 C28 C33 C34 102.7(4) . . . . ?
C29 C28 C33 C35 48.1(4) . . . . ?
C27 C28 C33 C35 -133.6(3) . . . . ?
C31 C32 C36 C37 -26.3(4) . . . . ?
C27 C32 C36 C37 154.9(3) . . . . ?
C31 C32 C36 C38 97.1(3) . . . . ?
C27 C32 C36 C38 -81.7(3) . . . . ?
C66 N51 C52 C53 -153.6(3) . . . . ?
C65 N51 C52 C53 82.1(4) . . . . ?
N51 C52 C53 O54 -71.7(4) . . . . ?
C52 C53 O54 C55 -177.8(3) . . . . ?
C53 O54 C55 C56 177.2(3) . . . . ?
O54 C55 C56 O57 69.9(3) . . . . ?
C55 C56 O57 C58 -168.4(3) . . . . ?
C56 O57 C58 C59 -179.2(3) . . . . ?
O57 C58 C59 O60 -66.7(4) . . . . ?
C58 C59 O60 C61 94.9(3) . . . . ?
C59 O60 C61 C62 -170.4(3) . . . . ?
O60 C61 C62 O63 71.8(4) . . . . ?
C61 C62 O63 C64 75.5(4) . . . . ?
C62 O63 C64 C65 177.5(3) . . . . ?
C52 N51 C65 C64 -119.0(3) . . . . ?
C66 N51 C65 C64 117.1(3) . . . . ?
O63 C64 C65 N51 -173.8(3) . . . . ?
C52 N51 C66 C67 170.8(3) . . . . ?
C65 N51 C66 C67 -64.9(4) . . . . ?
N51 C66 C67 N68 -173.0(3) . . . . ?
C66 C67 N68 C69 -111.0(3) . . . . ?
C67 N68 C69 C70 179.4(3) . . . . ?
N68 C69 C70 C71 177.5(3) . . . . ?
N68 C69 C70 C75 -2.9(4) . . . . ?
C75 C70 C71 C72 0.4(4) . . . . ?
C69 C70 C71 C72 180.0(3) . . . . ?
C70 C71 C72 C73 -1.0(5) . . . . ?
C71 C72 C73 C74 1.3(5) . . . . ?
C72 C73 C74 C75 -1.0(5) . . . . ?
C73 C74 C75 N76 179.7(3) . . . . ?
C73 C74 C75 C70 0.3(4) . . . . ?
C71 C70 C75 N76 -179.5(3) . . . . ?
C69 C70 C75 N76 0.9(4) . . . . ?
C71 C70 C75 C74 0.0(4) . . . . ?
C69 C70 C75 C74 -179.6(3) . . . . ?
C74 C75 N76 C77 0.7(4) . . . . ?
C70 C75 N76 C77 -179.9(3) . . . . ?
C75 N76 C77 C78 -82.2(4) . . . . ?
C75 N76 C77 C82 100.8(3) . . . . ?
C82 C77 C78 C79 1.4(4) . . . . ?
N76 C77 C78 C79 -175.6(3) . . . . ?
C82 C77 C78 C83 -179.3(3) . . . . ?
N76 C77 C78 C83 3.7(4) . . . . ?
C77 C78 C79 C80 0.5(5) . . . . ?
C83 C78 C79 C80 -178.8(3) . . . . ?
C78 C79 C80 C81 -1.7(5) . . . . ?
C79 C80 C81 C82 1.1(5) . . . . ?
C80 C81 C82 C77 0.7(4) . . . . ?
C80 C81 C82 C86 179.6(3) . . . . ?
C78 C77 C82 C81 -2.0(4) . . . . ?
N76 C77 C82 C81 175.1(3) . . . . ?
C78 C77 C82 C86 179.1(3) . . . . ?
N76 C77 C82 C86 -3.8(4) . . . . ?
C79 C78 C83 C84 80.1(4) . . . . ?
C77 C78 C83 C84 -99.2(4) . . . . ?
C79 C78 C83 C85 -43.0(4) . . . . ?
C77 C78 C83 C85 137.7(3) . . . . ?
C81 C82 C86 C87 -98.1(3) . . . . ?
C77 C82 C86 C87 80.8(3) . . . . ?
C81 C82 C86 C88 26.3(4) . . . . ?
C77 C82 C86 C88 -154.9(3) . . . . ?

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR HR_YS_203                                              #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
####################################################################### 
# 
# 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_HR479
_database_code_depnum_ccdc_archive 'CCDC 1896038'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2019-05-13 deposited with the CCDC.	2019-05-14 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 29 octobre 2018                                          #
#------------------------------------------------------------------------------#


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C43 H56 Ba N3 O4 P, C6 H6'
_chemical_formula_sum            'C49 H62 Ba N3 O4 P'
_chemical_formula_weight         925.32
_chemical_compound_source        'synthesis as described'

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


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

_cell_length_a                   14.4189(15)
_cell_length_b                   17.878(2)
_cell_length_c                   18.9056(19)
_cell_angle_alpha                90
_cell_angle_beta                 108.664(3)
_cell_angle_gamma                90
_cell_volume                     4617.2(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9575
_cell_measurement_theta_min      2.2784
_cell_measurement_theta_max      27.5036
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1920
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.940
_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  0.673
_exptl_absorpt_correction_T_max  0.740

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

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_reflns_av_r_equivalents  0.0334
_diffrn_reflns_av_uneti/neti     0.0270
_diffrn_reflns_number            47599
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.278
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             10573
_reflns_number_gt                8975
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

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

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

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'

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

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0259P)²+12.8915P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10573
_refine_ls_number_parameters     439
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.0959
_refine_ls_wR_factor_gt          0.0862
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.983
_refine_diff_density_min         -1.829
_refine_diff_density_rms         0.098

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Ba1 Ba 0.28588(2) 0.71224(2) 0.33781(2) 0.01669(5) Uani 1 1 d . . . . .
P1 P 0.41796(7) 0.69595(5) 0.22037(5) 0.03155(19) Uani 1 1 d . . . . .
N1 N 0.25734(18) 0.86429(14) 0.27071(13) 0.0215(5) Uani 1 1 d . . . . .
C2 C 0.3534(2) 0.89058(18) 0.26882(18) 0.0277(6) Uani 1 1 d . . . . .
H2A H 0.345683 0.941265 0.246589 0.033 Uiso 1 1 calc R U . . .
H2B H 0.376067 0.857031 0.236023 0.033 Uiso 1 1 calc R U . . .
C3 C 0.4308(2) 0.89329(18) 0.3446(2) 0.0311(7) Uani 1 1 d . . . . .
H3A H 0.493809 0.910159 0.339637 0.037 Uiso 1 1 calc R U . . .
H3B H 0.411282 0.929044 0.377258 0.037 Uiso 1 1 calc R U . . .
O4 O 0.44137(16) 0.82010(13) 0.37647(13) 0.0292(5) Uani 1 1 d . . . . .
C5 C 0.5248(2) 0.8133(2) 0.44243(19) 0.0338(7) Uani 1 1 d . . . . .
H5A H 0.512714 0.839902 0.484577 0.041 Uiso 1 1 calc R U . . .
H5B H 0.583178 0.835596 0.433866 0.041 Uiso 1 1 calc R U . . .
C6 C 0.5415(2) 0.7314(2) 0.4602(2) 0.0324(7) Uani 1 1 d . . . . .
H6A H 0.559499 0.706433 0.419668 0.039 Uiso 1 1 calc R U . . .
H6B H 0.596810 0.725455 0.507006 0.039 Uiso 1 1 calc R U . . .
O7 O 0.45619(15) 0.69579(13) 0.46832(12) 0.0257(5) Uani 1 1 d . . . . .
C8 C 0.4452(2) 0.70545(19) 0.54046(17) 0.0263(6) Uani 1 1 d . . . . .
H8A H 0.445593 0.759291 0.552813 0.032 Uiso 1 1 calc R U . . .
H8B H 0.499521 0.680593 0.579200 0.032 Uiso 1 1 calc R U . . .
C9 C 0.3486(2) 0.67056(19) 0.53696(17) 0.0262(6) Uani 1 1 d . . . . .
H9A H 0.348542 0.617183 0.523021 0.031 Uiso 1 1 calc R U . . .
H9B H 0.340177 0.673138 0.586876 0.031 Uiso 1 1 calc R U . . .
O10 O 0.26815(15) 0.70813(12) 0.48348(11) 0.0225(4) Uani 1 1 d . . . . .
C11 C 0.2370(3) 0.77499(19) 0.51095(18) 0.0308(7) Uani 1 1 d . . . . .
H11A H 0.290343 0.812447 0.524018 0.037 Uiso 1 1 calc R U . . .
H11B H 0.218947 0.763917 0.556175 0.037 Uiso 1 1 calc R U . . .
C12 C 0.1496(3) 0.8046(2) 0.4498(2) 0.0343(8) Uani 1 1 d . . . . .
H12A H 0.097145 0.766394 0.437476 0.041 Uiso 1 1 calc R U . . .
H12B H 0.124423 0.849593 0.468281 0.041 Uiso 1 1 calc R U . . .
O13 O 0.17193(16) 0.82357(12) 0.38373(12) 0.0266(5) Uani 1 1 d . . . . .
C14 C 0.2228(3) 0.89334(18) 0.38882(18) 0.0299(7) Uani 1 1 d . . . . .
H14A H 0.292661 0.887053 0.418508 0.036 Uiso 1 1 calc R U . . .
H14B H 0.193840 0.931381 0.413527 0.036 Uiso 1 1 calc R U . . .
C15 C 0.2134(3) 0.91783(18) 0.31055(18) 0.0293(7) Uani 1 1 d . . . . .
H15A H 0.143227 0.924151 0.281912 0.035 Uiso 1 1 calc R U . . .
H15B H 0.245639 0.967073 0.312683 0.035 Uiso 1 1 calc R U . . .
C21 C 0.1927(2) 0.85214(17) 0.19305(16) 0.0252(6) Uani 1 1 d . . . . .
H21A H 0.229843 0.825156 0.165108 0.030 Uiso 1 1 calc R U . . .
H21B H 0.173429 0.901334 0.168740 0.030 Uiso 1 1 calc R U . . .
C22 C 0.1008(2) 0.80795(18) 0.18806(18) 0.0281(7) Uani 1 1 d . . . . .
H22A H 0.067190 0.831500 0.220572 0.034 Uiso 1 1 calc R U . . .
H22B H 0.055677 0.809426 0.136091 0.034 Uiso 1 1 calc R U . . .
N23 N 0.12365(18) 0.72936(15) 0.21096(14) 0.0242(5) Uani 1 1 d . . . . .
C24 C 0.0727(2) 0.68042(18) 0.16453(16) 0.0261(6) Uani 1 1 d . . . . .
H24 H 0.029150 0.700229 0.119517 0.031 Uiso 1 1 calc R U . . .
C25 C 0.0722(2) 0.59974(18) 0.17087(16) 0.0260(6) Uani 1 1 d . . . . .
C26 C 0.0176(3) 0.5627(2) 0.10476(18) 0.0366(8) Uani 1 1 d . . . . .
H26 H -0.011310 0.591722 0.061174 0.044 Uiso 1 1 calc R U . . .
C27 C 0.0041(3) 0.4864(2) 0.10053(19) 0.0411(9) Uani 1 1 d . . . . .
H27 H -0.030744 0.463059 0.054560 0.049 Uiso 1 1 calc R U . . .
C28 C 0.0432(3) 0.4439(2) 0.1657(2) 0.0362(8) Uani 1 1 d . . . . .
H28 H 0.032981 0.391317 0.164378 0.043 Uiso 1 1 calc R U . . .
C29 C 0.0962(2) 0.47786(18) 0.23155(18) 0.0274(6) Uani 1 1 d . . . . .
H29 H 0.120408 0.447781 0.275006 0.033 Uiso 1 1 calc R U . . .
C30 C 0.1167(2) 0.55675(17) 0.23769(16) 0.0214(6) Uani 1 1 d . . . . .
N31 N 0.17324(17) 0.58917(14) 0.30070(13) 0.0200(5) Uani 1 1 d . . . . .
C32 C 0.2084(2) 0.54465(15) 0.36649(15) 0.0189(5) Uani 1 1 d . . . . .
C33 C 0.1555(2) 0.54394(17) 0.41805(16) 0.0227(6) Uani 1 1 d . . . . .
C34 C 0.1919(2) 0.50302(19) 0.48372(18) 0.0289(7) Uani 1 1 d . . . . .
H34 H 0.155939 0.501623 0.517919 0.035 Uiso 1 1 calc R U . . .
C35 C 0.2800(3) 0.46404(19) 0.50050(18) 0.0305(7) Uani 1 1 d . . . . .
H35 H 0.303289 0.435647 0.545187 0.037 Uiso 1 1 calc R U . . .
C36 C 0.3330(2) 0.46721(18) 0.45138(18) 0.0289(7) Uani 1 1 d . . . . .
H36 H 0.393854 0.441672 0.463297 0.035 Uiso 1 1 calc R U . . .
C37 C 0.2991(2) 0.50715(17) 0.38449(16) 0.0227(6) Uani 1 1 d . . . . .
C38 C 0.0600(2) 0.5873(2) 0.40142(19) 0.0304(7) Uani 1 1 d . . . . .
H38 H 0.064536 0.631437 0.370179 0.037 Uiso 1 1 calc R U . . .
C39 C -0.0271(3) 0.5397(3) 0.3555(2) 0.0471(10) Uani 1 1 d . . . . .
H39A H -0.016538 0.523836 0.309065 0.071 Uiso 1 1 calc R U . . .
H39B H -0.087278 0.569450 0.343684 0.071 Uiso 1 1 calc R U . . .
H39C H -0.033164 0.495591 0.384427 0.071 Uiso 1 1 calc R U . . .
C40 C 0.0409(3) 0.6172(2) 0.4716(2) 0.0379(8) Uani 1 1 d . . . . .
H40A H 0.025598 0.575455 0.499502 0.057 Uiso 1 1 calc R U . . .
H40B H -0.014374 0.652133 0.456983 0.057 Uiso 1 1 calc R U . . .
H40C H 0.099404 0.643275 0.503089 0.057 Uiso 1 1 calc R U . . .
C41 C 0.3606(2) 0.50876(19) 0.33218(18) 0.0280(7) Uani 1 1 d . . . . .
H41 H 0.336056 0.550980 0.296368 0.034 Uiso 1 1 calc R U . . .
C42 C 0.3493(3) 0.4371(2) 0.2865(2) 0.0416(9) Uani 1 1 d . . . . .
H42A H 0.369050 0.394130 0.320198 0.062 Uiso 1 1 calc R U . . .
H42B H 0.390768 0.439763 0.254386 0.062 Uiso 1 1 calc R U . . .
H42C H 0.280744 0.431194 0.255453 0.062 Uiso 1 1 calc R U . . .
C43 C 0.4689(3) 0.5232(2) 0.3735(2) 0.0394(8) Uani 1 1 d . . . . .
H43A H 0.475758 0.569237 0.402941 0.059 Uiso 1 1 calc R U . . .
H43B H 0.504158 0.528689 0.337251 0.059 Uiso 1 1 calc R U . . .
H43C H 0.496252 0.481112 0.406795 0.059 Uiso 1 1 calc R U . . .
C51A C 0.5479(5) 0.6927(5) 0.2585(4) 0.0380(8) Uani 0.688(12) 1 d . . P A 1
C52A C 0.6004(5) 0.7593(5) 0.2862(4) 0.0380(8) Uani 0.688(12) 1 d . . P A 1
H52A H 0.565514 0.805262 0.278262 0.046 Uiso 0.688(12) 1 calc R U P A 1
C53A C 0.7002(4) 0.7606(5) 0.3244(3) 0.0380(8) Uani 0.688(12) 1 d . . P A 1
H53A H 0.732140 0.806678 0.341863 0.046 Uiso 0.688(12) 1 calc R U P A 1
C54A C 0.7531(4) 0.6942(5) 0.3369(3) 0.0380(8) Uani 0.688(12) 1 d . . P A 1
H54A H 0.821195 0.694305 0.363820 0.046 Uiso 0.688(12) 1 calc R U P A 1
C55A C 0.7049(4) 0.6271(5) 0.3095(4) 0.0380(8) Uani 0.688(12) 1 d . . P A 1
H55A H 0.740888 0.581639 0.317467 0.046 Uiso 0.688(12) 1 calc R U P A 1
C56A C 0.6053(5) 0.6260(5) 0.2709(4) 0.0380(8) Uani 0.688(12) 1 d . . P A 1
H56A H 0.574591 0.579821 0.252219 0.046 Uiso 0.688(12) 1 calc R U P A 1
C51B C 0.5564(6) 0.7030(9) 0.2669(7) 0.0380(8) Uani 0.312(12) 1 d G . P A 2
C52B C 0.5912(8) 0.7754(7) 0.2846(8) 0.0380(8) Uani 0.312(12) 1 d G . P A 2
H52B H 0.547749 0.816711 0.269997 0.046 Uiso 0.312(12) 1 calc R U P A 2
C53B C 0.6896(9) 0.7874(7) 0.3236(7) 0.0380(8) Uani 0.312(12) 1 d G . P A 2
H53B H 0.713348 0.836932 0.335635 0.046 Uiso 0.312(12) 1 calc R U P A 2
C54B C 0.7531(6) 0.7270(9) 0.3449(5) 0.0380(8) Uani 0.312(12) 1 d G . P A 2
H54B H 0.820347 0.735250 0.371561 0.046 Uiso 0.312(12) 1 calc R U P A 2
C55B C 0.7183(8) 0.6546(8) 0.3273(7) 0.0380(8) Uani 0.312(12) 1 d G . P A 2
H55B H 0.761746 0.613345 0.341849 0.046 Uiso 0.312(12) 1 calc R U P A 2
C56B C 0.6199(10) 0.6426(6) 0.2883(8) 0.0380(8) Uani 0.312(12) 1 d G . P A 2
H56B H 0.596146 0.593121 0.276211 0.046 Uiso 0.312(12) 1 calc R U P A 2
C57A C 0.3857(6) 0.6149(4) 0.1560(4) 0.0334(6) Uani 0.643(6) 1 d . . P A 1
C58A C 0.4417(5) 0.5850(3) 0.1120(3) 0.0334(6) Uani 0.643(6) 1 d . . P A 1
H58A H 0.504871 0.604955 0.118314 0.040 Uiso 0.643(6) 1 calc R U P A 1
C59A C 0.4072(5) 0.5287(3) 0.0611(3) 0.0334(6) Uani 0.643(6) 1 d . . P A 1
H59A H 0.446453 0.510852 0.032822 0.040 Uiso 0.643(6) 1 calc R U P A 1
C60A C 0.3156(5) 0.4975(3) 0.0504(3) 0.0334(6) Uani 0.643(6) 1 d . . P A 1
H60A H 0.292734 0.457710 0.015878 0.040 Uiso 0.643(6) 1 calc R U P A 1
C61A C 0.2572(5) 0.5253(3) 0.0914(3) 0.0334(6) Uani 0.643(6) 1 d . . P A 1
H61A H 0.194163 0.504741 0.084440 0.040 Uiso 0.643(6) 1 calc R U P A 1
C62A C 0.2921(5) 0.5834(4) 0.1423(4) 0.0334(6) Uani 0.643(6) 1 d . . P A 1
H62A H 0.251147 0.602465 0.168673 0.040 Uiso 0.643(6) 1 calc R U P A 1
C57B C 0.4018(8) 0.6176(5) 0.1608(5) 0.0334(6) Uani 0.357(6) 1 d G . P A 2
C58B C 0.4709(6) 0.6029(5) 0.1256(5) 0.0334(6) Uani 0.357(6) 1 d G . P A 2
H58B H 0.530614 0.630131 0.139178 0.040 Uiso 0.357(6) 1 calc R U P A 2
C59B C 0.4527(6) 0.5483(5) 0.0705(4) 0.0334(6) Uani 0.357(6) 1 d G . P A 2
H59B H 0.500005 0.538260 0.046369 0.040 Uiso 0.357(6) 1 calc R U P A 2
C60B C 0.3654(7) 0.5084(4) 0.0506(4) 0.0334(6) Uani 0.357(6) 1 d G . P A 2
H60B H 0.352987 0.471138 0.012877 0.040 Uiso 0.357(6) 1 calc R U P A 2
C61B C 0.2963(5) 0.5231(4) 0.0858(5) 0.0334(6) Uani 0.357(6) 1 d G . P A 2
H61B H 0.236576 0.495887 0.072195 0.040 Uiso 0.357(6) 1 calc R U P A 2
C62B C 0.3144(6) 0.5777(6) 0.1409(5) 0.0334(6) Uani 0.357(6) 1 d G . P A 2
H62B H 0.267184 0.587758 0.165005 0.040 Uiso 0.357(6) 1 calc R U P A 2
C101 C 0.8217(3) 0.80835(15) 0.1112(2) 0.0739(6) Uani 1 1 d G . . B 2
H101 H 0.828986 0.861129 0.115514 0.089 Uiso 1 1 calc R U . B 2
C102 C 0.8153(3) 0.77329(19) 0.04415(17) 0.0739(6) Uani 1 1 d G . . B 2
H102 H 0.818242 0.802102 0.002693 0.089 Uiso 1 1 calc R U . B 2
C103 C 0.8047(3) 0.69607(19) 0.03780(16) 0.0739(6) Uani 1 1 d G . . B 2
H103 H 0.800366 0.672103 -0.008001 0.089 Uiso 1 1 calc R U . B 2
C104 C 0.8005(3) 0.65391(15) 0.0985(2) 0.0739(6) Uani 1 1 d G . . B 2
H104 H 0.793234 0.601129 0.094125 0.089 Uiso 1 1 calc R U . B 2
C105 C 0.8069(3) 0.68897(19) 0.16548(17) 0.0739(6) Uani 1 1 d G . . B 2
H105 H 0.803978 0.660154 0.206947 0.089 Uiso 1 1 calc R U . B 2
C106 C 0.8175(3) 0.76619(19) 0.17184(16) 0.0739(6) Uani 1 1 d G . . B 2
H106 H 0.821854 0.790153 0.217642 0.089 Uiso 1 1 calc R U . 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
Ba1 N31 2.691(2) . ?
Ba1 N23 2.780(2) . ?
Ba1 O10 2.847(2) . ?
Ba1 O4 2.869(2) . ?
Ba1 O7 2.886(2) . ?
Ba1 O13 2.886(2) . ?
Ba1 N1 2.972(2) . ?
Ba1 P1 3.3686(9) . ?
P1 C57B 1.765(6) . ?
P1 C51A 1.780(6) . ?
P1 C57A 1.853(7) . ?
P1 C51B 1.910(8) . ?
N1 C2 1.475(4) . ?
N1 C15 1.480(4) . ?
N1 C21 1.482(4) . ?
C2 C3 1.509(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 O4 1.428(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
O4 C5 1.434(4) . ?
C5 C6 1.505(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 O7 1.436(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
O7 C8 1.433(4) . ?
C8 C9 1.509(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 O10 1.438(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
O10 C11 1.432(4) . ?
C11 C12 1.507(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O13 1.428(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
O13 C14 1.435(4) . ?
C14 C15 1.507(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C21 C22 1.519(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 N23 1.476(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
N23 C24 1.289(4) . ?
C24 C25 1.448(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.411(4) . ?
C25 C30 1.442(4) . ?
C26 C27 1.376(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.403(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.376(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.438(4) . ?
C29 H29 0.9500 . ?
C30 N31 1.341(4) . ?
N31 C32 1.426(4) . ?
C32 C37 1.411(4) . ?
C32 C33 1.418(4) . ?
C33 C34 1.391(4) . ?
C33 C38 1.522(4) . ?
C34 C35 1.394(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.380(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.397(4) . ?
C36 H36 0.9500 . ?
C37 C41 1.525(4) . ?
C38 C40 1.535(5) . ?
C38 C39 1.536(5) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.525(5) . ?
C41 C43 1.528(5) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C51A C52A 1.418(9) . ?
C51A C56A 1.427(8) . ?
C52A C53A 1.389(8) . ?
C52A H52A 0.9500 . ?
C53A C54A 1.391(8) . ?
C53A H53A 0.9500 . ?
C54A C55A 1.400(9) . ?
C54A H54A 0.9500 . ?
C55A C56A 1.387(8) . ?
C55A H55A 0.9500 . ?
C56A H56A 0.9500 . ?
C51B C52B 1.3900 . ?
C51B C56B 1.3900 . ?
C52B C53B 1.3900 . ?
C52B H52B 0.9500 . ?
C53B C54B 1.3900 . ?
C53B H53B 0.9500 . ?
C54B C55B 1.3900 . ?
C54B H54B 0.9500 . ?
C55B C56B 1.3900 . ?
C55B H55B 0.9500 . ?
C56B H56B 0.9500 . ?
C57A C62A 1.407(8) . ?
C57A C58A 1.436(7) . ?
C58A C59A 1.371(9) . ?
C58A H58A 0.9500 . ?
C59A C60A 1.387(9) . ?
C59A H59A 0.9500 . ?
C60A C61A 1.406(7) . ?
C60A H60A 0.9500 . ?
C61A C62A 1.396(8) . ?
C61A H61A 0.9500 . ?
C62A H62A 0.9500 . ?
C57B C58B 1.3900 . ?
C57B C62B 1.3900 . ?
C58B C59B 1.3900 . ?
C58B H58B 0.9500 . ?
C59B C60B 1.3900 . ?
C59B H59B 0.9500 . ?
C60B C61B 1.3900 . ?
C60B H60B 0.9500 . ?
C61B C62B 1.3900 . ?
C61B H61B 0.9500 . ?
C62B H62B 0.9500 . ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C101 H101 0.9500 . ?
C102 C103 1.3900 . ?
C102 H102 0.9500 . ?
C103 C104 1.3900 . ?
C103 H103 0.9500 . ?
C104 C105 1.3900 . ?
C104 H104 0.9500 . ?
C105 C106 1.3900 . ?
C105 H105 0.9500 . ?
C106 H106 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 N23 66.05(7) . . ?
N31 Ba1 O10 89.86(7) . . ?
N23 Ba1 O10 121.75(7) . . ?
N31 Ba1 O4 166.71(7) . . ?
N23 Ba1 O4 121.27(7) . . ?
O10 Ba1 O4 94.34(6) . . ?
N31 Ba1 O7 114.65(7) . . ?
N23 Ba1 O7 179.07(7) . . ?
O10 Ba1 O7 59.04(6) . . ?
O4 Ba1 O7 57.92(6) . . ?
N31 Ba1 O13 106.75(7) . . ?
N23 Ba1 O13 77.33(7) . . ?
O10 Ba1 O13 59.39(6) . . ?
O4 Ba1 O13 86.19(7) . . ?
O7 Ba1 O13 102.93(6) . . ?
N31 Ba1 N1 130.31(7) . . ?
N23 Ba1 N1 64.39(7) . . ?
O10 Ba1 N1 113.17(6) . . ?
O4 Ba1 N1 58.95(7) . . ?
O7 Ba1 N1 114.95(7) . . ?
O13 Ba1 N1 58.88(7) . . ?
N31 Ba1 P1 100.30(6) . . ?
N23 Ba1 P1 86.44(6) . . ?
O10 Ba1 P1 151.65(5) . . ?
O4 Ba1 P1 70.46(5) . . ?
O7 Ba1 P1 92.80(5) . . ?
O13 Ba1 P1 138.96(5) . . ?
N1 Ba1 P1 80.10(5) . . ?
C51A P1 C57A 104.5(4) . . ?
C57B P1 C51B 104.6(6) . . ?
C57B P1 Ba1 120.1(3) . . ?
C51A P1 Ba1 118.7(3) . . ?
C57A P1 Ba1 115.1(2) . . ?
C51B P1 Ba1 114.7(5) . . ?
C2 N1 C15 111.4(2) . . ?
C2 N1 C21 108.7(2) . . ?
C15 N1 C21 111.3(2) . . ?
C2 N1 Ba1 107.40(17) . . ?
C15 N1 Ba1 113.44(18) . . ?
C21 N1 Ba1 104.25(17) . . ?
N1 C2 C3 113.7(3) . . ?
N1 C2 H2A 108.8 . . ?
C3 C2 H2A 108.8 . . ?
N1 C2 H2B 108.8 . . ?
C3 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
O4 C3 C2 108.5(3) . . ?
O4 C3 H3A 110.0 . . ?
C2 C3 H3A 110.0 . . ?
O4 C3 H3B 110.0 . . ?
C2 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
C3 O4 C5 113.0(2) . . ?
C3 O4 Ba1 122.62(18) . . ?
C5 O4 Ba1 122.31(19) . . ?
O4 C5 C6 107.8(3) . . ?
O4 C5 H5A 110.1 . . ?
C6 C5 H5A 110.1 . . ?
O4 C5 H5B 110.1 . . ?
C6 C5 H5B 110.1 . . ?
H5A C5 H5B 108.5 . . ?
O7 C6 C5 112.0(3) . . ?
O7 C6 H6A 109.2 . . ?
C5 C6 H6A 109.2 . . ?
O7 C6 H6B 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C8 O7 C6 114.1(2) . . ?
C8 O7 Ba1 118.59(17) . . ?
C6 O7 Ba1 112.74(17) . . ?
O7 C8 C9 106.9(2) . . ?
O7 C8 H8A 110.3 . . ?
C9 C8 H8A 110.3 . . ?
O7 C8 H8B 110.3 . . ?
C9 C8 H8B 110.3 . . ?
H8A C8 H8B 108.6 . . ?
O10 C9 C8 111.3(3) . . ?
O10 C9 H9A 109.4 . . ?
C8 C9 H9A 109.4 . . ?
O10 C9 H9B 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C11 O10 C9 114.3(2) . . ?
C11 O10 Ba1 117.72(17) . . ?
C9 O10 Ba1 112.99(17) . . ?
O10 C11 C12 107.3(3) . . ?
O10 C11 H11A 110.2 . . ?
C12 C11 H11A 110.2 . . ?
O10 C11 H11B 110.2 . . ?
C12 C11 H11B 110.2 . . ?
H11A C11 H11B 108.5 . . ?
O13 C12 C11 112.7(3) . . ?
O13 C12 H12A 109.0 . . ?
C11 C12 H12A 109.0 . . ?
O13 C12 H12B 109.0 . . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C12 O13 C14 113.7(3) . . ?
C12 O13 Ba1 114.17(18) . . ?
C14 O13 Ba1 106.96(17) . . ?
O13 C14 C15 107.7(3) . . ?
O13 C14 H14A 110.2 . . ?
C15 C14 H14A 110.2 . . ?
O13 C14 H14B 110.2 . . ?
C15 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
N1 C15 C14 113.2(3) . . ?
N1 C15 H15A 108.9 . . ?
C14 C15 H15A 108.9 . . ?
N1 C15 H15B 108.9 . . ?
C14 C15 H15B 108.9 . . ?
H15A C15 H15B 107.8 . . ?
N1 C21 C22 113.4(3) . . ?
N1 C21 H21A 108.9 . . ?
C22 C21 H21A 108.9 . . ?
N1 C21 H21B 108.9 . . ?
C22 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
N23 C22 C21 111.6(3) . . ?
N23 C22 H22A 109.3 . . ?
C21 C22 H22A 109.3 . . ?
N23 C22 H22B 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C24 N23 C22 114.9(3) . . ?
C24 N23 Ba1 130.6(2) . . ?
C22 N23 Ba1 113.90(18) . . ?
N23 C24 C25 129.6(3) . . ?
N23 C24 H24 115.2 . . ?
C25 C24 H24 115.2 . . ?
C26 C25 C30 119.4(3) . . ?
C26 C25 C24 114.3(3) . . ?
C30 C25 C24 126.2(3) . . ?
C27 C26 C25 123.0(3) . . ?
C27 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?
C26 C27 C28 118.4(3) . . ?
C26 C27 H27 120.8 . . ?
C28 C27 H27 120.8 . . ?
C29 C28 C27 120.4(3) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 123.1(3) . . ?
C28 C29 H29 118.4 . . ?
C30 C29 H29 118.4 . . ?
N31 C30 C29 123.1(3) . . ?
N31 C30 C25 121.4(3) . . ?
C29 C30 C25 115.5(3) . . ?
C30 N31 C32 118.6(2) . . ?
C30 N31 Ba1 136.86(19) . . ?
C32 N31 Ba1 102.27(16) . . ?
C37 C32 C33 119.4(3) . . ?
C37 C32 N31 121.3(3) . . ?
C33 C32 N31 119.0(3) . . ?
C34 C33 C32 119.0(3) . . ?
C34 C33 C38 120.7(3) . . ?
C32 C33 C38 120.2(3) . . ?
C33 C34 C35 121.5(3) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C36 C35 C34 119.1(3) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C35 C36 C37 121.5(3) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 H36 119.3 . . ?
C36 C37 C32 119.3(3) . . ?
C36 C37 C41 119.3(3) . . ?
C32 C37 C41 121.4(3) . . ?
C33 C38 C40 113.6(3) . . ?
C33 C38 C39 110.9(3) . . ?
C40 C38 C39 109.9(3) . . ?
C33 C38 H38 107.4 . . ?
C40 C38 H38 107.4 . . ?
C39 C38 H38 107.4 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 C42 111.9(3) . . ?
C37 C41 C43 112.5(3) . . ?
C42 C41 C43 109.8(3) . . ?
C37 C41 H41 107.5 . . ?
C42 C41 H41 107.5 . . ?
C43 C41 H41 107.5 . . ?
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 . . ?
C52A C51A C56A 115.3(5) . . ?
C52A C51A P1 119.4(5) . . ?
C56A C51A P1 125.0(6) . . ?
C53A C52A C51A 123.3(5) . . ?
C53A C52A H52A 118.4 . . ?
C51A C52A H52A 118.4 . . ?
C52A C53A C54A 119.7(6) . . ?
C52A C53A H53A 120.2 . . ?
C54A C53A H53A 120.2 . . ?
C53A C54A C55A 119.2(5) . . ?
C53A C54A H54A 120.4 . . ?
C55A C54A H54A 120.4 . . ?
C56A C55A C54A 121.0(5) . . ?
C56A C55A H55A 119.5 . . ?
C54A C55A H55A 119.5 . . ?
C55A C56A C51A 121.6(6) . . ?
C55A C56A H56A 119.2 . . ?
C51A C56A H56A 119.2 . . ?
C52B C51B C56B 120.0 . . ?
C52B C51B P1 114.6(9) . . ?
C56B C51B P1 125.2(8) . . ?
C51B C52B C53B 120.0 . . ?
C51B C52B H52B 120.0 . . ?
C53B C52B H52B 120.0 . . ?
C52B C53B C54B 120.0 . . ?
C52B C53B H53B 120.0 . . ?
C54B C53B H53B 120.0 . . ?
C55B C54B C53B 120.0 . . ?
C55B C54B H54B 120.0 . . ?
C53B C54B H54B 120.0 . . ?
C54B C55B C56B 120.0 . . ?
C54B C55B H55B 120.0 . . ?
C56B C55B H55B 120.0 . . ?
C55B C56B C51B 120.0 . . ?
C55B C56B H56B 120.0 . . ?
C51B C56B H56B 120.0 . . ?
C62A C57A C58A 115.3(5) . . ?
C62A C57A P1 117.3(5) . . ?
C58A C57A P1 127.0(5) . . ?
C59A C58A C57A 122.4(6) . . ?
C59A C58A H58A 118.8 . . ?
C57A C58A H58A 118.8 . . ?
C58A C59A C60A 120.8(5) . . ?
C58A C59A H59A 119.6 . . ?
C60A C59A H59A 119.6 . . ?
C59A C60A C61A 119.2(6) . . ?
C59A C60A H60A 120.4 . . ?
C61A C60A H60A 120.4 . . ?
C62A C61A C60A 119.7(6) . . ?
C62A C61A H61A 120.1 . . ?
C60A C61A H61A 120.1 . . ?
C61A C62A C57A 122.6(5) . . ?
C61A C62A H62A 118.7 . . ?
C57A C62A H62A 118.7 . . ?
C58B C57B C62B 120.0 . . ?
C58B C57B P1 119.1(6) . . ?
C62B C57B P1 120.2(6) . . ?
C59B C58B C57B 120.0 . . ?
C59B C58B H58B 120.0 . . ?
C57B C58B H58B 120.0 . . ?
C58B C59B C60B 120.0 . . ?
C58B C59B H59B 120.0 . . ?
C60B C59B H59B 120.0 . . ?
C61B C60B C59B 120.0 . . ?
C61B C60B H60B 120.0 . . ?
C59B C60B H60B 120.0 . . ?
C60B C61B C62B 120.0 . . ?
C60B C61B H61B 120.0 . . ?
C62B C61B H61B 120.0 . . ?
C61B C62B C57B 120.0 . . ?
C61B C62B H62B 120.0 . . ?
C57B C62B H62B 120.0 . . ?
C102 C101 C106 120.0 . . ?
C102 C101 H101 120.0 . . ?
C106 C101 H101 120.0 . . ?
C103 C102 C101 120.0 . . ?
C103 C102 H102 120.0 . . ?
C101 C102 H102 120.0 . . ?
C102 C103 C104 120.0 . . ?
C102 C103 H103 120.0 . . ?
C104 C103 H103 120.0 . . ?
C105 C104 C103 120.0 . . ?
C105 C104 H104 120.0 . . ?
C103 C104 H104 120.0 . . ?
C104 C105 C106 120.0 . . ?
C104 C105 H105 120.0 . . ?
C106 C105 H105 120.0 . . ?
C105 C106 C101 120.0 . . ?
C105 C106 H106 120.0 . . ?
C101 C106 H106 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
C15 N1 C2 C3 66.2(3) . . . . ?
C21 N1 C2 C3 -170.8(3) . . . . ?
Ba1 N1 C2 C3 -58.6(3) . . . . ?
N1 C2 C3 O4 58.3(4) . . . . ?
C2 C3 O4 C5 169.5(3) . . . . ?
C2 C3 O4 Ba1 -26.5(4) . . . . ?
C3 O4 C5 C6 -167.1(3) . . . . ?
Ba1 O4 C5 C6 28.8(4) . . . . ?
O4 C5 C6 O7 -56.1(4) . . . . ?
C5 C6 O7 C8 -82.1(3) . . . . ?
C5 C6 O7 Ba1 57.0(3) . . . . ?
C6 O7 C8 C9 175.3(3) . . . . ?
Ba1 O7 C8 C9 38.7(3) . . . . ?
O7 C8 C9 O10 -62.7(3) . . . . ?
C8 C9 O10 C11 -82.0(3) . . . . ?
C8 C9 O10 Ba1 56.2(3) . . . . ?
C9 O10 C11 C12 -177.0(3) . . . . ?
Ba1 O10 C11 C12 46.9(3) . . . . ?
O10 C11 C12 O13 -61.5(4) . . . . ?
C11 C12 O13 C14 -77.3(3) . . . . ?
C11 C12 O13 Ba1 45.7(3) . . . . ?
C12 O13 C14 C15 -162.5(3) . . . . ?
Ba1 O13 C14 C15 70.6(3) . . . . ?
C2 N1 C15 C14 -102.4(3) . . . . ?
C21 N1 C15 C14 136.1(3) . . . . ?
Ba1 N1 C15 C14 18.9(3) . . . . ?
O13 C14 C15 N1 -61.1(3) . . . . ?
C2 N1 C21 C22 166.3(3) . . . . ?
C15 N1 C21 C22 -70.7(3) . . . . ?
Ba1 N1 C21 C22 52.0(3) . . . . ?
N1 C21 C22 N23 -68.8(3) . . . . ?
C21 C22 N23 C24 -129.4(3) . . . . ?
C21 C22 N23 Ba1 43.0(3) . . . . ?
C22 N23 C24 C25 -176.3(3) . . . . ?
Ba1 N23 C24 C25 12.9(5) . . . . ?
N23 C24 C25 C26 -171.3(3) . . . . ?
N23 C24 C25 C30 12.3(6) . . . . ?
C30 C25 C26 C27 0.0(6) . . . . ?
C24 C25 C26 C27 -176.7(4) . . . . ?
C25 C26 C27 C28 2.7(6) . . . . ?
C26 C27 C28 C29 -2.0(6) . . . . ?
C27 C28 C29 C30 -1.5(6) . . . . ?
C28 C29 C30 N31 -175.9(3) . . . . ?
C28 C29 C30 C25 4.0(5) . . . . ?
C26 C25 C30 N31 176.6(3) . . . . ?
C24 C25 C30 N31 -7.1(5) . . . . ?
C26 C25 C30 C29 -3.3(5) . . . . ?
C24 C25 C30 C29 173.0(3) . . . . ?
C29 C30 N31 C32 -5.2(4) . . . . ?
C25 C30 N31 C32 174.9(3) . . . . ?
C29 C30 N31 Ba1 154.2(2) . . . . ?
C25 C30 N31 Ba1 -25.7(4) . . . . ?
C30 N31 C32 C37 91.0(3) . . . . ?
Ba1 N31 C32 C37 -74.7(3) . . . . ?
C30 N31 C32 C33 -95.0(3) . . . . ?
Ba1 N31 C32 C33 99.3(2) . . . . ?
C37 C32 C33 C34 -3.2(4) . . . . ?
N31 C32 C33 C34 -177.3(3) . . . . ?
C37 C32 C33 C38 176.9(3) . . . . ?
N31 C32 C33 C38 2.8(4) . . . . ?
C32 C33 C34 C35 1.3(5) . . . . ?
C38 C33 C34 C35 -178.9(3) . . . . ?
C33 C34 C35 C36 1.1(5) . . . . ?
C34 C35 C36 C37 -1.5(5) . . . . ?
C35 C36 C37 C32 -0.5(5) . . . . ?
C35 C36 C37 C41 -179.9(3) . . . . ?
C33 C32 C37 C36 2.8(4) . . . . ?
N31 C32 C37 C36 176.8(3) . . . . ?
C33 C32 C37 C41 -177.7(3) . . . . ?
N31 C32 C37 C41 -3.7(4) . . . . ?
C34 C33 C38 C40 31.6(4) . . . . ?
C32 C33 C38 C40 -148.5(3) . . . . ?
C34 C33 C38 C39 -92.7(4) . . . . ?
C32 C33 C38 C39 87.1(4) . . . . ?
C36 C37 C41 C42 78.9(4) . . . . ?
C32 C37 C41 C42 -100.6(3) . . . . ?
C36 C37 C41 C43 -45.3(4) . . . . ?
C32 C37 C41 C43 135.3(3) . . . . ?
C57A P1 C51A C52A 155.6(5) . . . . ?
Ba1 P1 C51A C52A -74.5(5) . . . . ?
C57A P1 C51A C56A -31.1(7) . . . . ?
Ba1 P1 C51A C56A 98.8(6) . . . . ?
C56A C51A C52A C53A -1.4(8) . . . . ?
P1 C51A C52A C53A 172.5(6) . . . . ?
C51A C52A C53A C54A -0.1(8) . . . . ?
C52A C53A C54A C55A 1.2(8) . . . . ?
C53A C54A C55A C56A -0.7(8) . . . . ?
C54A C55A C56A C51A -0.9(8) . . . . ?
C52A C51A C56A C55A 1.9(8) . . . . ?
P1 C51A C56A C55A -171.6(5) . . . . ?
C56B C51B C52B C53B 0.0 . . . . ?
P1 C51B C52B C53B 175.3(9) . . . . ?
C51B C52B C53B C54B 0.0 . . . . ?
C52B C53B C54B C55B 0.0 . . . . ?
C53B C54B C55B C56B 0.0 . . . . ?
C54B C55B C56B C51B 0.0 . . . . ?
C52B C51B C56B C55B 0.0 . . . . ?
P1 C51B C56B C55B -174.7(10) . . . . ?
C51A P1 C57A C62A 153.4(5) . . . . ?
Ba1 P1 C57A C62A 21.4(5) . . . . ?
C51A P1 C57A C58A -33.7(6) . . . . ?
Ba1 P1 C57A C58A -165.7(5) . . . . ?
C62A C57A C58A C59A -1.2(7) . . . . ?
P1 C57A C58A C59A -174.2(6) . . . . ?
C57A C58A C59A C60A -0.5(8) . . . . ?
C58A C59A C60A C61A 1.4(8) . . . . ?
C59A C60A C61A C62A -0.4(7) . . . . ?
C60A C61A C62A C57A -1.5(8) . . . . ?
C58A C57A C62A C61A 2.2(7) . . . . ?
P1 C57A C62A C61A 175.9(5) . . . . ?
C51B P1 C57B C58B -34.9(7) . . . . ?
Ba1 P1 C57B C58B -165.5(3) . . . . ?
C51B P1 C57B C62B 154.4(6) . . . . ?
Ba1 P1 C57B C62B 23.8(6) . . . . ?
C62B C57B C58B C59B 0.0 . . . . ?
P1 C57B C58B C59B -170.7(8) . . . . ?
C57B C58B C59B C60B 0.0 . . . . ?
C58B C59B C60B C61B 0.0 . . . . ?
C59B C60B C61B C62B 0.0 . . . . ?
C60B C61B C62B C57B 0.0 . . . . ?
C58B C57B C62B C61B 0.0 . . . . ?
P1 C57B C62B C61B 170.6(8) . . . . ?
C106 C101 C102 C103 0.0 . . . . ?
C101 C102 C103 C104 0.0 . . . . ?
C102 C103 C104 C105 0.0 . . . . ?
C103 C104 C105 C106 0.0 . . . . ?
C104 C105 C106 C101 0.0 . . . . ?
C102 C101 C106 C105 0.0 . . . . ?

#------------------------------------------------------------------------------#
#                                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_ELC498_2
_database_code_depnum_ccdc_archive 'CCDC 1897231'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2019-05-10 deposited with the CCDC.	2019-05-14 downloaded from the CCDC.
;


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C39 H70 Ba N4 O4 Si2, C6 H6'
_chemical_formula_sum            'C45 H76 Ba N4 O4 Si2'
_chemical_formula_weight         930.61
_chemical_compound_source        'synthesis as described'

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


_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_IT_number           61
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   21.046(3)
_cell_length_b                   18.864(2)
_cell_length_c                   24.456(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9710(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9519
_cell_measurement_theta_min      2.7726
_cell_measurement_theta_max      27.5467
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.290
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3920
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.910
_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  0.560
_exptl_absorpt_correction_T_max  0.768

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

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.0965
_diffrn_reflns_av_uneti/neti     0.0576
_diffrn_reflns_number            80328
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.159
_diffrn_reflns_theta_max         27.605
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_reflns_number_total             11173
_reflns_number_gt                9075
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

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

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

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

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

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+301.2453P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11173
_refine_ls_number_parameters     385
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1696
_refine_ls_R_factor_gt           0.1495
_refine_ls_wR_factor_ref         0.3255
_refine_ls_wR_factor_gt          0.3152
_refine_ls_goodness_of_fit_ref   1.253
_refine_ls_restrained_S_all      1.253
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.259
_refine_diff_density_min         -2.736
_refine_diff_density_rms         0.199

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



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

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 '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'
Si Si 0.0817 0.0704 '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 0.45098(4) 0.22611(4) 0.45109(3) 0.0325(2) Uani 1 1 d . . . . .
Si1 Si 0.6150(2) 0.1475(3) 0.4340(2) 0.0595(13) Uani 1 1 d . . . . .
HI1 H 0.584403 0.108418 0.436408 0.071 Uiso 1 1 calc R U . . .
Si2 Si 0.6002(2) 0.3049(2) 0.44989(19) 0.0479(9) Uani 1 1 d . . . . .
HI2 H 0.562218 0.334590 0.445906 0.058 Uiso 1 1 calc R U . . .
N1 N 0.5758(5) 0.2220(6) 0.4422(5) 0.047(3) Uani 1 1 d . . . . .
C1 C 0.6577(11) 0.3384(12) 0.3996(10) 0.096(4) Uani 1 1 d . . . . .
H1A H 0.668278 0.386619 0.408154 0.145 Uiso 1 1 calc R U . . .
H1B H 0.695444 0.309829 0.400801 0.145 Uiso 1 1 calc R U . . .
H1C H 0.639439 0.336103 0.363715 0.145 Uiso 1 1 calc R U . . .
C2 C 0.6351(11) 0.3283(13) 0.5177(10) 0.096(4) Uani 1 1 d . . . . .
H2A H 0.647556 0.377213 0.517712 0.145 Uiso 1 1 calc R U . . .
H2B H 0.604067 0.320488 0.545887 0.145 Uiso 1 1 calc R U . . .
H2C H 0.671617 0.299062 0.524519 0.145 Uiso 1 1 calc R U . . .
C3 C 0.6539(11) 0.1429(13) 0.3642(10) 0.096(4) Uani 1 1 d . . . . .
H3A H 0.676425 0.098899 0.360656 0.145 Uiso 1 1 calc R U . . .
H3B H 0.621939 0.145969 0.336322 0.145 Uiso 1 1 calc R U . . .
H3C H 0.683185 0.181657 0.360263 0.145 Uiso 1 1 calc R U . . .
C4 C 0.6771(11) 0.1318(13) 0.4853(10) 0.096(4) Uani 1 1 d . . . . .
H4A H 0.697872 0.087491 0.477876 0.145 Uiso 1 1 calc R U . . .
H4B H 0.707734 0.169487 0.483926 0.145 Uiso 1 1 calc R U . . .
H4C H 0.658307 0.130168 0.521072 0.145 Uiso 1 1 calc R U . . .
N11 N 0.3869(6) 0.0955(6) 0.4769(4) 0.042(3) Uani 1 1 d . . . . .
C12 C 0.4257(9) 0.0410(9) 0.4490(6) 0.0615(14) Uani 1 1 d . . . . .
H12A H 0.408584 -0.005420 0.457514 0.074 Uiso 1 1 calc R U . . .
H12B H 0.468716 0.042949 0.463230 0.074 Uiso 1 1 calc R U . . .
C13 C 0.4280(9) 0.0496(9) 0.3880(6) 0.0615(14) Uani 1 1 d . . . . .
H13A H 0.456253 0.014424 0.372332 0.074 Uiso 1 1 calc R U . . .
H13B H 0.385931 0.042403 0.372749 0.074 Uiso 1 1 calc R U . . .
O14 O 0.4498(6) 0.1180(5) 0.3746(3) 0.048(3) Uani 1 1 d . . . . .
C15 C 0.4489(10) 0.1341(9) 0.3171(6) 0.0615(14) Uani 1 1 d . . . . .
H15A H 0.405652 0.131881 0.303519 0.074 Uiso 1 1 calc R U . . .
H15B H 0.473955 0.099238 0.297382 0.074 Uiso 1 1 calc R U . . .
C16 C 0.4755(9) 0.2063(9) 0.3073(7) 0.0615(14) Uani 1 1 d . . . . .
H16A H 0.518782 0.208998 0.320773 0.074 Uiso 1 1 calc R U . . .
H16B H 0.475637 0.216924 0.268533 0.074 Uiso 1 1 calc R U . . .
O17 O 0.4363(9) 0.2553(6) 0.3357(4) 0.099(6) Uani 1 1 d . . . . .
C18 C 0.4487(9) 0.3269(9) 0.3329(6) 0.0615(14) Uani 1 1 d . . . . .
H18A H 0.454728 0.340163 0.294961 0.074 Uiso 1 1 calc R U . . .
H18B H 0.488082 0.336698 0.352186 0.074 Uiso 1 1 calc R U . . .
C19 C 0.3998(9) 0.3691(9) 0.3556(6) 0.0615(14) Uani 1 1 d . . . . .
H19A H 0.414630 0.417517 0.359453 0.074 Uiso 1 1 calc R U . . .
H19B H 0.363549 0.369310 0.331078 0.074 Uiso 1 1 calc R U . . .
O20 O 0.3810(5) 0.3432(8) 0.4068(5) 0.080(5) Uani 1 1 d . . . . .
C21 C 0.3164(9) 0.3453(9) 0.4176(7) 0.0615(14) Uani 1 1 d . . . . .
H21A H 0.296242 0.383348 0.397446 0.074 Uiso 1 1 calc R U . . .
H21B H 0.308756 0.352269 0.456361 0.074 Uiso 1 1 calc R U . . .
C22 C 0.2930(9) 0.2785(9) 0.4004(6) 0.0615(14) Uani 1 1 d . . . . .
H22A H 0.305298 0.270926 0.362592 0.074 Uiso 1 1 calc R U . . .
H22B H 0.246982 0.279332 0.401856 0.074 Uiso 1 1 calc R U . . .
O23 O 0.3168(5) 0.2173(6) 0.4343(4) 0.054(3) Uani 1 1 d . . . . .
C24 C 0.2995(9) 0.1526(9) 0.4166(6) 0.0615(14) Uani 1 1 d . . . . .
H24A H 0.321194 0.141723 0.382585 0.074 Uiso 1 1 calc R U . . .
H24B H 0.254081 0.151520 0.409803 0.074 Uiso 1 1 calc R U . . .
C25 C 0.3173(9) 0.0960(9) 0.4612(6) 0.0615(14) Uani 1 1 d . . . . .
H25A H 0.292194 0.104989 0.493760 0.074 Uiso 1 1 calc R U . . .
H25B H 0.305911 0.049319 0.447769 0.074 Uiso 1 1 calc R U . . .
C26 C 0.3960(9) 0.0860(7) 0.5368(5) 0.054(4) Uani 1 1 d . . . . .
H26A H 0.402297 0.036030 0.544578 0.065 Uiso 1 1 calc R U . . .
H26B H 0.357841 0.101136 0.555752 0.065 Uiso 1 1 calc R U . . .
C27 C 0.4532(8) 0.1282(7) 0.5589(4) 0.043(3) Uani 1 1 d . . . . .
H27A H 0.463085 0.112052 0.595556 0.052 Uiso 1 1 calc R U . . .
H27B H 0.489919 0.119089 0.535975 0.052 Uiso 1 1 calc R U . . .
N28 N 0.4408(5) 0.2046(5) 0.5601(3) 0.0299(15) Uani 1 1 d . . . . .
C29 C 0.4395(5) 0.2382(5) 0.6079(4) 0.024(2) Uani 1 1 d . . . . .
N30 N 0.4449(5) 0.2176(5) 0.6603(3) 0.0299(15) Uani 1 1 d . . . . .
C31 C 0.4550(6) 0.1516(6) 0.6806(4) 0.026(2) Uani 1 1 d . . . . .
C32 C 0.4020(6) 0.1086(6) 0.6923(5) 0.031(3) Uani 1 1 d . . . . .
C33 C 0.4099(7) 0.0454(6) 0.7221(5) 0.040(3) Uani 1 1 d . . . . .
H33 H 0.375020 0.016609 0.729401 0.048 Uiso 1 1 calc R U . . .
C34 C 0.4693(8) 0.0264(7) 0.7404(5) 0.050(4) Uani 1 1 d . . . . .
H34 H 0.474806 -0.015300 0.760154 0.059 Uiso 1 1 calc R U . . .
C35 C 0.5202(7) 0.0689(7) 0.7294(5) 0.043(3) Uani 1 1 d . . . . .
H35 H 0.560050 0.055130 0.741797 0.052 Uiso 1 1 calc R U . . .
C36 C 0.5149(6) 0.1310(7) 0.7008(4) 0.032(3) Uani 1 1 d . . . . .
C37 C 0.3363(7) 0.1316(7) 0.6750(6) 0.044(3) Uani 1 1 d . . . . .
H37 H 0.341554 0.159071 0.641249 0.053 Uiso 1 1 calc R U . . .
C38 C 0.3059(8) 0.1817(11) 0.7171(7) 0.069(6) Uani 1 1 d . . . . .
H38A H 0.264325 0.195255 0.704788 0.104 Uiso 1 1 calc R U . . .
H38B H 0.302577 0.157946 0.751662 0.104 Uiso 1 1 calc R U . . .
H38C H 0.331855 0.223262 0.721069 0.104 Uiso 1 1 calc R U . . .
C39 C 0.2921(9) 0.0694(9) 0.6610(8) 0.073(6) Uani 1 1 d . . . . .
H39A H 0.251289 0.087350 0.650360 0.109 Uiso 1 1 calc R U . . .
H39B H 0.310040 0.042507 0.631483 0.109 Uiso 1 1 calc R U . . .
H39C H 0.287453 0.039491 0.692522 0.109 Uiso 1 1 calc R U . . .
C40 C 0.5715(6) 0.1777(8) 0.6893(6) 0.044(3) Uani 1 1 d . . . . .
H40 H 0.555499 0.226453 0.690964 0.053 Uiso 1 1 calc R U . . .
C41 C 0.6237(12) 0.1732(16) 0.7326(12) 0.140(13) Uani 1 1 d . . . . .
H41A H 0.605290 0.178763 0.768269 0.210 Uiso 1 1 calc R U . . .
H41B H 0.644336 0.127915 0.730302 0.210 Uiso 1 1 calc R U . . .
H41C H 0.654300 0.210123 0.726497 0.210 Uiso 1 1 calc R U . . .
C42 C 0.5983(9) 0.1693(11) 0.6333(8) 0.072(5) Uani 1 1 d . . . . .
H42A H 0.633984 0.200545 0.628911 0.108 Uiso 1 1 calc R U . . .
H42B H 0.611907 0.121182 0.628161 0.108 Uiso 1 1 calc R U . . .
H42C H 0.566402 0.180789 0.606679 0.108 Uiso 1 1 calc R U . . .
C51 C 0.4267(5) 0.3188(6) 0.6030(4) 0.025(2) Uani 1 1 d . . . . .
C52 C 0.3640(7) 0.3376(6) 0.6314(6) 0.039(3) Uani 1 1 d . . . . .
H52A H 0.366043 0.322911 0.669409 0.047 Uiso 1 1 calc R U . . .
H52B H 0.329472 0.312076 0.614121 0.047 Uiso 1 1 calc R U . . .
C53 C 0.3503(8) 0.4197(7) 0.6286(6) 0.051(4) Uani 1 1 d . . . . .
H53 H 0.310222 0.431081 0.647109 0.062 Uiso 1 1 calc R U . . .
C54 C 0.4054(10) 0.4549(7) 0.6570(6) 0.061(5) Uani 1 1 d . . . . .
H54A H 0.397957 0.505576 0.658410 0.073 Uiso 1 1 calc R U . . .
H54B H 0.407880 0.437593 0.694287 0.073 Uiso 1 1 calc R U . . .
C55 C 0.4669(9) 0.4413(8) 0.6291(6) 0.057(5) Uani 1 1 d . . . . .
H55 H 0.500983 0.466271 0.648373 0.068 Uiso 1 1 calc R U . . .
C56 C 0.4657(9) 0.4646(8) 0.5698(6) 0.060(5) Uani 1 1 d . . . . .
H56A H 0.505501 0.452405 0.552141 0.072 Uiso 1 1 calc R U . . .
H56B H 0.460183 0.515602 0.567633 0.072 Uiso 1 1 calc R U . . .
C57 C 0.4105(9) 0.4272(8) 0.5410(6) 0.054(4) Uani 1 1 d . . . . .
H57 H 0.408192 0.442084 0.502669 0.065 Uiso 1 1 calc R U . . .
C58 C 0.4236(7) 0.3471(7) 0.5446(5) 0.043(3) Uani 1 1 d . . . . .
H58A H 0.390506 0.322032 0.524942 0.051 Uiso 1 1 calc R U . . .
H58B H 0.463660 0.337117 0.526480 0.051 Uiso 1 1 calc R U . . .
C59 C 0.3476(9) 0.4410(7) 0.5693(7) 0.061(5) Uani 1 1 d . . . . .
H59A H 0.337233 0.490998 0.566665 0.073 Uiso 1 1 calc R U . . .
H59B H 0.314260 0.414460 0.551073 0.073 Uiso 1 1 calc R U . . .
C60 C 0.4789(7) 0.3616(7) 0.6316(5) 0.043(3) Uani 1 1 d . . . . .
H60A H 0.481377 0.347052 0.669607 0.052 Uiso 1 1 calc R U . . .
H60B H 0.519443 0.351207 0.614588 0.052 Uiso 1 1 calc R U . . .
C101 C 0.2454(9) 0.0084(8) 0.3306(7) 0.118(4) Uani 1 1 d G . . . .
H101 H 0.264200 -0.032200 0.344738 0.141 Uiso 1 1 calc R U . . .
C102 C 0.2729(7) 0.0432(10) 0.2864(7) 0.118(4) Uani 1 1 d G . . . .
H102 H 0.310118 0.025742 0.270981 0.141 Uiso 1 1 calc R U . . .
C103 C 0.2447(9) 0.1039(10) 0.2653(6) 0.118(4) Uani 1 1 d G . . . .
H103 H 0.263111 0.127144 0.235700 0.141 Uiso 1 1 calc R U . . .
C104 C 0.1890(9) 0.1300(8) 0.2883(7) 0.118(4) Uani 1 1 d G . . . .
H104 H 0.170187 0.170605 0.274175 0.141 Uiso 1 1 calc R U . . .
C105 C 0.1615(7) 0.0952(10) 0.3325(7) 0.118(4) Uani 1 1 d G . . . .
H105 H 0.124269 0.112664 0.347931 0.141 Uiso 1 1 calc R U . . .
C106 C 0.1897(9) 0.0345(10) 0.3536(6) 0.118(4) Uani 1 1 d G . . . .
H106 H 0.171274 0.011261 0.383213 0.141 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 N1 2.636(11) . ?
Ba1 N28 2.705(8) . ?
Ba1 O14 2.767(8) . ?
Ba1 O23 2.858(10) . ?
Ba1 O20 2.866(11) . ?
Ba1 N11 2.878(10) . ?
Ba1 O17 2.891(12) . ?
Ba1 C27 3.219(12) . ?
Ba1 Si2 3.475(4) . ?
Ba1 Si1 3.781(5) . ?
Si1 N1 1.643(13) . ?
Si1 C4 1.84(3) . ?
Si1 C3 1.89(2) . ?
Si1 HI1 0.9800 . ?
Si2 N1 1.658(12) . ?
Si2 C1 1.84(2) . ?
Si2 C2 1.87(2) . ?
Si2 HI2 0.9800 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
N11 C12 1.48(2) . ?
N11 C26 1.488(15) . ?
N11 C25 1.51(2) . ?
C12 C13 1.50(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 O14 1.407(18) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
O14 C15 1.441(17) . ?
C15 C16 1.49(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 O17 1.42(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
O17 C18 1.377(19) . ?
C18 C19 1.42(2) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 O20 1.401(18) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
O20 C21 1.39(2) . ?
C21 C22 1.42(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 O23 1.51(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
O23 C24 1.346(19) . ?
C24 C25 1.57(2) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.54(2) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 N28 1.465(17) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
N28 C29 1.329(13) . ?
C29 N30 1.345(13) . ?
C29 C51 1.548(15) . ?
N30 C31 1.356(14) . ?
C31 C32 1.409(17) . ?
C31 C36 1.411(16) . ?
C32 C33 1.407(15) . ?
C32 C37 1.509(18) . ?
C33 C34 1.38(2) . ?
C33 H33 0.9300 . ?
C34 C35 1.36(2) . ?
C34 H34 0.9300 . ?
C35 C36 1.367(18) . ?
C35 H35 0.9300 . ?
C36 C40 1.509(19) . ?
C37 C39 1.54(2) . ?
C37 C38 1.54(2) . ?
C37 H37 0.9800 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C42 1.49(2) . ?
C40 C41 1.53(2) . ?
C40 H40 0.9800 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C51 C58 1.526(16) . ?
C51 C52 1.533(17) . ?
C51 C60 1.534(16) . ?
C52 C53 1.576(18) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.51(2) . ?
C53 C59 1.51(2) . ?
C53 H53 0.9800 . ?
C54 C55 1.49(3) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.52(2) . ?
C55 C60 1.52(2) . ?
C55 H55 0.9800 . ?
C56 C57 1.53(2) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C59 1.52(2) . ?
C57 C58 1.538(19) . ?
C57 H57 0.9800 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C101 H101 0.9300 . ?
C102 C103 1.3900 . ?
C102 H102 0.9300 . ?
C103 C104 1.3900 . ?
C103 H103 0.9300 . ?
C104 C105 1.3900 . ?
C104 H104 0.9300 . ?
C105 C106 1.3900 . ?
C105 H105 0.9300 . ?
C106 H106 0.9300 . ?

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
N1 Ba1 N28 99.0(4) . . ?
N1 Ba1 O14 86.1(3) . . ?
N28 Ba1 O14 123.7(3) . . ?
N1 Ba1 O23 166.1(3) . . ?
N28 Ba1 O23 93.1(3) . . ?
O14 Ba1 O23 81.4(3) . . ?
N1 Ba1 O20 120.2(4) . . ?
N28 Ba1 O20 116.6(3) . . ?
O14 Ba1 O20 107.9(4) . . ?
O23 Ba1 O20 58.9(4) . . ?
N1 Ba1 N11 117.3(4) . . ?
N28 Ba1 N11 67.6(3) . . ?
O14 Ba1 N11 60.9(3) . . ?
O23 Ba1 N11 61.2(4) . . ?
O20 Ba1 N11 120.1(4) . . ?
N1 Ba1 O17 91.8(5) . . ?
N28 Ba1 O17 169.1(4) . . ?
O14 Ba1 O17 58.7(3) . . ?
O23 Ba1 O17 76.4(4) . . ?
O20 Ba1 O17 55.2(4) . . ?
N11 Ba1 O17 109.1(3) . . ?
N1 Ba1 C27 92.1(4) . . ?
N28 Ba1 C27 26.9(3) . . ?
O14 Ba1 C27 97.5(3) . . ?
O23 Ba1 C27 95.6(3) . . ?
O20 Ba1 C27 139.4(4) . . ?
N11 Ba1 C27 48.4(3) . . ?
O17 Ba1 C27 155.5(3) . . ?
N1 Ba1 Si2 27.3(3) . . ?
N28 Ba1 Si2 98.3(2) . . ?
O14 Ba1 Si2 108.6(2) . . ?
O23 Ba1 Si2 156.4(3) . . ?
O20 Ba1 Si2 97.5(3) . . ?
N11 Ba1 Si2 142.3(3) . . ?
O17 Ba1 Si2 90.4(3) . . ?
C27 Ba1 Si2 103.8(3) . . ?
N1 Ba1 Si1 21.5(3) . . ?
N28 Ba1 Si1 97.0(2) . . ?
O14 Ba1 Si1 69.2(3) . . ?
O23 Ba1 Si1 149.7(2) . . ?
O20 Ba1 Si1 136.8(2) . . ?
N11 Ba1 Si1 96.7(3) . . ?
O17 Ba1 Si1 93.7(4) . . ?
C27 Ba1 Si1 81.5(3) . . ?
Si2 Ba1 Si1 48.84(10) . . ?
N1 Si1 C4 114.3(9) . . ?
N1 Si1 C3 111.5(9) . . ?
C4 Si1 C3 107.5(11) . . ?
N1 Si1 Ba1 36.1(4) . . ?
C4 Si1 Ba1 129.6(8) . . ?
C3 Si1 Ba1 120.8(8) . . ?
N1 Si1 HI1 107.8 . . ?
C4 Si1 HI1 107.8 . . ?
C3 Si1 HI1 107.8 . . ?
Ba1 Si1 HI1 71.8 . . ?
N1 Si2 C1 116.9(8) . . ?
N1 Si2 C2 116.4(9) . . ?
C1 Si2 C2 104.7(11) . . ?
N1 Si2 Ba1 46.9(4) . . ?
C1 Si2 Ba1 138.4(8) . . ?
C2 Si2 Ba1 116.7(7) . . ?
N1 Si2 HI2 106.0 . . ?
C1 Si2 HI2 106.0 . . ?
C2 Si2 HI2 106.0 . . ?
Ba1 Si2 HI2 60.6 . . ?
Si1 N1 Si2 131.7(7) . . ?
Si1 N1 Ba1 122.4(5) . . ?
Si2 N1 Ba1 105.8(6) . . ?
Si2 C1 H1A 109.5 . . ?
Si2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si2 C2 H2A 109.5 . . ?
Si2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C12 N11 C26 107.4(12) . . ?
C12 N11 C25 114.9(12) . . ?
C26 N11 C25 112.0(12) . . ?
C12 N11 Ba1 103.6(8) . . ?
C26 N11 Ba1 105.0(7) . . ?
C25 N11 Ba1 113.1(9) . . ?
N11 C12 C13 113.6(15) . . ?
N11 C12 H12A 108.8 . . ?
C13 C12 H12A 108.8 . . ?
N11 C12 H12B 108.8 . . ?
C13 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
O14 C13 C12 109.8(13) . . ?
O14 C13 H13A 109.7 . . ?
C12 C13 H13A 109.7 . . ?
O14 C13 H13B 109.7 . . ?
C12 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C13 O14 C15 114.5(11) . . ?
C13 O14 Ba1 121.5(8) . . ?
C15 O14 Ba1 120.4(8) . . ?
O14 C15 C16 110.1(13) . . ?
O14 C15 H15A 109.6 . . ?
C16 C15 H15A 109.6 . . ?
O14 C15 H15B 109.6 . . ?
C16 C15 H15B 109.6 . . ?
H15A C15 H15B 108.2 . . ?
O17 C16 C15 107.4(14) . . ?
O17 C16 H16A 110.2 . . ?
C15 C16 H16A 110.2 . . ?
O17 C16 H16B 110.2 . . ?
C15 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
C18 O17 C16 120.3(15) . . ?
C18 O17 Ba1 102.4(9) . . ?
C16 O17 Ba1 106.9(11) . . ?
O17 C18 C19 113.2(16) . . ?
O17 C18 H18A 108.9 . . ?
C19 C18 H18A 108.9 . . ?
O17 C18 H18B 108.9 . . ?
C19 C18 H18B 108.9 . . ?
H18A C18 H18B 107.8 . . ?
O20 C19 C18 111.0(15) . . ?
O20 C19 H19A 109.4 . . ?
C18 C19 H19A 109.4 . . ?
O20 C19 H19B 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C21 O20 C19 115.9(13) . . ?
C21 O20 Ba1 117.0(10) . . ?
C19 O20 Ba1 117.5(10) . . ?
O20 C21 C22 105.0(17) . . ?
O20 C21 H21A 110.7 . . ?
C22 C21 H21A 110.7 . . ?
O20 C21 H21B 110.7 . . ?
C22 C21 H21B 110.7 . . ?
H21A C21 H21B 108.8 . . ?
C21 C22 O23 113.7(14) . . ?
C21 C22 H22A 108.8 . . ?
O23 C22 H22A 108.8 . . ?
C21 C22 H22B 108.8 . . ?
O23 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C24 O23 C22 115.3(12) . . ?
C24 O23 Ba1 111.5(11) . . ?
C22 O23 Ba1 111.2(8) . . ?
O23 C24 C25 109.1(13) . . ?
O23 C24 H24A 109.9 . . ?
C25 C24 H24A 109.9 . . ?
O23 C24 H24B 109.9 . . ?
C25 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
N11 C25 C24 114.3(13) . . ?
N11 C25 H25A 108.7 . . ?
C24 C25 H25A 108.7 . . ?
N11 C25 H25B 108.7 . . ?
C24 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
N11 C26 C27 112.5(10) . . ?
N11 C26 H26A 109.1 . . ?
C27 C26 H26A 109.1 . . ?
N11 C26 H26B 109.1 . . ?
C27 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
N28 C27 C26 112.1(13) . . ?
N28 C27 Ba1 56.6(5) . . ?
C26 C27 Ba1 89.9(7) . . ?
N28 C27 H27A 109.2 . . ?
C26 C27 H27A 109.2 . . ?
Ba1 C27 H27A 160.2 . . ?
N28 C27 H27B 109.2 . . ?
C26 C27 H27B 109.2 . . ?
Ba1 C27 H27B 68.9 . . ?
H27A C27 H27B 107.9 . . ?
C29 N28 C27 119.4(9) . . ?
C29 N28 Ba1 142.8(7) . . ?
C27 N28 Ba1 96.5(6) . . ?
N28 C29 N30 134.4(10) . . ?
N28 C29 C51 113.8(9) . . ?
N30 C29 C51 111.8(9) . . ?
C29 N30 C31 128.8(9) . . ?
N30 C31 C32 118.6(11) . . ?
N30 C31 C36 121.5(11) . . ?
C32 C31 C36 118.5(10) . . ?
C33 C32 C31 120.0(12) . . ?
C33 C32 C37 119.8(12) . . ?
C31 C32 C37 120.1(10) . . ?
C34 C33 C32 119.8(14) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C35 C34 C33 119.7(11) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 122.8(13) . . ?
C34 C35 H35 118.6 . . ?
C36 C35 H35 118.6 . . ?
C35 C36 C31 119.2(13) . . ?
C35 C36 C40 122.2(12) . . ?
C31 C36 C40 118.6(11) . . ?
C32 C37 C39 113.4(12) . . ?
C32 C37 C38 111.7(13) . . ?
C39 C37 C38 111.5(14) . . ?
C32 C37 H37 106.6 . . ?
C39 C37 H37 106.6 . . ?
C38 C37 H37 106.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C40 C36 114.2(12) . . ?
C42 C40 C41 111.0(17) . . ?
C36 C40 C41 113.9(16) . . ?
C42 C40 H40 105.6 . . ?
C36 C40 H40 105.6 . . ?
C41 C40 H40 105.6 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C58 C51 C52 107.9(10) . . ?
C58 C51 C60 105.8(9) . . ?
C52 C51 C60 106.6(10) . . ?
C58 C51 C29 115.1(9) . . ?
C52 C51 C29 110.0(9) . . ?
C60 C51 C29 110.9(9) . . ?
C51 C52 C53 111.5(11) . . ?
C51 C52 H52A 109.3 . . ?
C53 C52 H52A 109.3 . . ?
C51 C52 H52B 109.3 . . ?
C53 C52 H52B 109.3 . . ?
H52A C52 H52B 108.0 . . ?
C54 C53 C59 110.8(14) . . ?
C54 C53 C52 105.7(13) . . ?
C59 C53 C52 108.1(12) . . ?
C54 C53 H53 110.7 . . ?
C59 C53 H53 110.7 . . ?
C52 C53 H53 110.7 . . ?
C55 C54 C53 112.5(12) . . ?
C55 C54 H54A 109.1 . . ?
C53 C54 H54A 109.1 . . ?
C55 C54 H54B 109.1 . . ?
C53 C54 H54B 109.1 . . ?
H54A C54 H54B 107.8 . . ?
C54 C55 C56 112.0(15) . . ?
C54 C55 C60 107.2(12) . . ?
C56 C55 C60 109.2(12) . . ?
C54 C55 H55 109.5 . . ?
C56 C55 H55 109.5 . . ?
C60 C55 H55 109.5 . . ?
C55 C56 C57 108.5(13) . . ?
C55 C56 H56A 110.0 . . ?
C57 C56 H56A 110.0 . . ?
C55 C56 H56B 110.0 . . ?
C57 C56 H56B 110.0 . . ?
H56A C56 H56B 108.4 . . ?
C59 C57 C56 111.9(13) . . ?
C59 C57 C58 107.5(12) . . ?
C56 C57 C58 106.9(13) . . ?
C59 C57 H57 110.2 . . ?
C56 C57 H57 110.2 . . ?
C58 C57 H57 110.2 . . ?
C51 C58 C57 113.9(11) . . ?
C51 C58 H58A 108.8 . . ?
C57 C58 H58A 108.8 . . ?
C51 C58 H58B 108.8 . . ?
C57 C58 H58B 108.8 . . ?
H58A C58 H58B 107.7 . . ?
C53 C59 C57 111.1(13) . . ?
C53 C59 H59A 109.4 . . ?
C57 C59 H59A 109.4 . . ?
C53 C59 H59B 109.4 . . ?
C57 C59 H59B 109.4 . . ?
H59A C59 H59B 108.0 . . ?
C55 C60 C51 112.5(12) . . ?
C55 C60 H60A 109.1 . . ?
C51 C60 H60A 109.1 . . ?
C55 C60 H60B 109.1 . . ?
C51 C60 H60B 109.1 . . ?
H60A C60 H60B 107.8 . . ?
C102 C101 C106 120.0 . . ?
C102 C101 H101 120.0 . . ?
C106 C101 H101 120.0 . . ?
C103 C102 C101 120.0 . . ?
C103 C102 H102 120.0 . . ?
C101 C102 H102 120.0 . . ?
C102 C103 C104 120.0 . . ?
C102 C103 H103 120.0 . . ?
C104 C103 H103 120.0 . . ?
C105 C104 C103 120.0 . . ?
C105 C104 H104 120.0 . . ?
C103 C104 H104 120.0 . . ?
C104 C105 C106 120.0 . . ?
C104 C105 H105 120.0 . . ?
C106 C105 H105 120.0 . . ?
C105 C106 C101 120.0 . . ?
C105 C106 H106 120.0 . . ?
C101 C106 H106 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
C4 Si1 N1 Si2 51.9(15) . . . . ?
C3 Si1 N1 Si2 -70.3(14) . . . . ?
Ba1 Si1 N1 Si2 176.5(17) . . . . ?
C4 Si1 N1 Ba1 -124.6(10) . . . . ?
C3 Si1 N1 Ba1 113.2(10) . . . . ?
C1 Si2 N1 Si1 50.7(16) . . . . ?
C2 Si2 N1 Si1 -74.1(14) . . . . ?
Ba1 Si2 N1 Si1 -176.9(15) . . . . ?
C1 Si2 N1 Ba1 -132.4(10) . . . . ?
C2 Si2 N1 Ba1 102.8(10) . . . . ?
C26 N11 C12 C13 -172.7(13) . . . . ?
C25 N11 C12 C13 62.0(17) . . . . ?
Ba1 N11 C12 C13 -61.9(15) . . . . ?
N11 C12 C13 O14 56(2) . . . . ?
C12 C13 O14 C15 -175.2(16) . . . . ?
C12 C13 O14 Ba1 -17(2) . . . . ?
C13 O14 C15 C16 -177.5(16) . . . . ?
Ba1 O14 C15 C16 24(2) . . . . ?
O14 C15 C16 O17 -61(2) . . . . ?
C15 C16 O17 C18 -178.4(16) . . . . ?
C15 C16 O17 Ba1 65.6(14) . . . . ?
C16 O17 C18 C19 170.0(16) . . . . ?
Ba1 O17 C18 C19 -71.7(16) . . . . ?
O17 C18 C19 O20 47(2) . . . . ?
C18 C19 O20 C21 -140.6(17) . . . . ?
C18 C19 O20 Ba1 4.7(19) . . . . ?
C19 O20 C21 C22 91.9(18) . . . . ?
Ba1 O20 C21 C22 -53.6(15) . . . . ?
O20 C21 C22 O23 67.0(17) . . . . ?
C21 C22 O23 C24 -175.1(15) . . . . ?
C21 C22 O23 Ba1 -46.9(16) . . . . ?
C22 O23 C24 C25 -170.1(13) . . . . ?
Ba1 O23 C24 C25 61.8(15) . . . . ?
C12 N11 C25 C24 -97.6(16) . . . . ?
C26 N11 C25 C24 139.5(13) . . . . ?
Ba1 N11 C25 C24 21.0(16) . . . . ?
O23 C24 C25 N11 -56.7(19) . . . . ?
C12 N11 C26 C27 88.4(15) . . . . ?
C25 N11 C26 C27 -144.6(14) . . . . ?
Ba1 N11 C26 C27 -21.4(15) . . . . ?
N11 C26 C27 N28 71.9(15) . . . . ?
N11 C26 C27 Ba1 18.4(13) . . . . ?
C26 C27 N28 C29 115.9(11) . . . . ?
Ba1 C27 N28 C29 -169.7(12) . . . . ?
C26 C27 N28 Ba1 -74.4(9) . . . . ?
C27 N28 C29 N30 -3(2) . . . . ?
Ba1 N28 C29 N30 -166.1(10) . . . . ?
C27 N28 C29 C51 179.3(11) . . . . ?
Ba1 N28 C29 C51 16.4(17) . . . . ?
N28 C29 N30 C31 1(2) . . . . ?
C51 C29 N30 C31 178.8(11) . . . . ?
C29 N30 C31 C32 -89.4(15) . . . . ?
C29 N30 C31 C36 104.2(14) . . . . ?
N30 C31 C32 C33 -168.7(10) . . . . ?
C36 C31 C32 C33 -2.0(16) . . . . ?
N30 C31 C32 C37 8.7(16) . . . . ?
C36 C31 C32 C37 175.5(11) . . . . ?
C31 C32 C33 C34 0.9(17) . . . . ?
C37 C32 C33 C34 -176.6(12) . . . . ?
C32 C33 C34 C35 -0.1(19) . . . . ?
C33 C34 C35 C36 0.4(19) . . . . ?
C34 C35 C36 C31 -1.6(17) . . . . ?
C34 C35 C36 C40 179.6(12) . . . . ?
N30 C31 C36 C35 168.6(10) . . . . ?
C32 C31 C36 C35 2.3(15) . . . . ?
N30 C31 C36 C40 -12.5(15) . . . . ?
C32 C31 C36 C40 -178.8(10) . . . . ?
C33 C32 C37 C39 -34.2(18) . . . . ?
C31 C32 C37 C39 148.3(13) . . . . ?
C33 C32 C37 C38 92.8(15) . . . . ?
C31 C32 C37 C38 -84.7(14) . . . . ?
C35 C36 C40 C42 99.6(16) . . . . ?
C31 C36 C40 C42 -79.2(16) . . . . ?
C35 C36 C40 C41 -29(2) . . . . ?
C31 C36 C40 C41 151.8(16) . . . . ?
N28 C29 C51 C58 -5.2(14) . . . . ?
N30 C29 C51 C58 176.7(10) . . . . ?
N28 C29 C51 C52 117.0(11) . . . . ?
N30 C29 C51 C52 -61.1(12) . . . . ?
N28 C29 C51 C60 -125.3(11) . . . . ?
N30 C29 C51 C60 56.6(13) . . . . ?
C58 C51 C52 C53 -55.2(13) . . . . ?
C60 C51 C52 C53 58.2(13) . . . . ?
C29 C51 C52 C53 178.5(10) . . . . ?
C51 C52 C53 C54 -59.8(15) . . . . ?
C51 C52 C53 C59 58.9(17) . . . . ?
C59 C53 C54 C55 -54.6(17) . . . . ?
C52 C53 C54 C55 62.3(15) . . . . ?
C53 C54 C55 C56 56.8(16) . . . . ?
C53 C54 C55 C60 -63.0(15) . . . . ?
C54 C55 C56 C57 -56.1(18) . . . . ?
C60 C55 C56 C57 62.4(19) . . . . ?
C55 C56 C57 C59 56.1(18) . . . . ?
C55 C56 C57 C58 -61.4(18) . . . . ?
C52 C51 C58 C57 56.4(15) . . . . ?
C60 C51 C58 C57 -57.5(16) . . . . ?
C29 C51 C58 C57 179.6(11) . . . . ?
C59 C57 C58 C51 -58.8(16) . . . . ?
C56 C57 C58 C51 61.5(17) . . . . ?
C54 C53 C59 C57 53.8(16) . . . . ?
C52 C53 C59 C57 -61.6(16) . . . . ?
C56 C57 C59 C53 -56.1(16) . . . . ?
C58 C57 C59 C53 61.0(15) . . . . ?
C54 C55 C60 C51 60.4(15) . . . . ?
C56 C55 C60 C51 -61.1(17) . . . . ?
C58 C51 C60 C55 56.2(15) . . . . ?
C52 C51 C60 C55 -58.6(14) . . . . ?
C29 C51 C60 C55 -178.4(11) . . . . ?
C106 C101 C102 C103 0.0 . . . . ?
C101 C102 C103 C104 0.0 . . . . ?
C102 C103 C104 C105 0.0 . . . . ?
C103 C104 C105 C106 0.0 . . . . ?
C104 C105 C106 C101 0.0 . . . . ?
C102 C101 C106 C105 0.0 . . . . ?

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR ELC498_2                                               #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
