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

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

data_PC084
_database_code_depnum_ccdc_archive 'CCDC 2001221'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2020-05-05 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 03 juillet 2018                                          #
#------------------------------------------------------------------------------#


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C57 H85 Ba N3 O Si2'
_chemical_formula_sum            'C57 H85 Ba N3 O Si2'
_chemical_formula_weight         1021.79
_chemical_compound_source        'synthesis as described'

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


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

_cell_length_a                   13.0352(6)
_cell_length_b                   23.0649(12)
_cell_length_c                   19.3728(12)
_cell_angle_alpha                90
_cell_angle_beta                 102.726(2)
_cell_angle_gamma                90
_cell_volume                     5681.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9802
_cell_measurement_theta_min      2.1554
_cell_measurement_theta_max      27.5140
_cell_measurement_wavelength     0.71073


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

_diffrn_orient_matrix_UB_11      -0.0042909
_diffrn_orient_matrix_UB_21      0.0220459
_diffrn_orient_matrix_UB_31      0.0753724
_diffrn_orient_matrix_UB_12      0.0171595
_diffrn_orient_matrix_UB_22      0.0384672
_diffrn_orient_matrix_UB_32      -0.0102745
_diffrn_orient_matrix_UB_13      -0.0479560
_diffrn_orient_matrix_UB_23      0.0221793
_diffrn_orient_matrix_UB_33      0.0029464


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

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.090
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2160
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.779
_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  0.840
_exptl_absorpt_correction_T_max  1.000

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

# Software                   : BIS V6.2.1/2016-03-01                           #
# Number of scans            :  2                                              #
# Total length of scans  [*] :   223.00 (deg.)                                 #
# Total number of frames [*] :      446                                        #
#  [*] fast scan not included                                                  #
#                                                                              #
# Option                     : shutterless mode                                #
#                                                                              #
#     Scan Time(s)  Width  DX (mm)  Frames  Theta  Omega    Phi    Chi   T(K)  #
#                                                                              #
#  1 Phi      20.0   0.50     34.0     446   0.27 270.94 232.51  23.00 150.00  #
#  2 Fast      4.0   1.00     34.0     180   0.00 360.00   0.00  54.74 150.00  #
#                                                                              #
#  Total exposition time :      2 h  40.7 min. [*]                             #
#..............................................................................#

_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           55.0
_diffrn_reflns_av_r_equivalents  0.0396
_diffrn_reflns_av_uneti/neti     0.0350
_diffrn_reflns_number            51447
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.155
_diffrn_reflns_theta_max         27.533
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_reflns_number_total             12975
_reflns_number_gt                10930
_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       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    "'SHELXT 2018_2 (Sheldrick, 2018)'"
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2016)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2020)'

#------------------------------------------------------------------------------#
#                            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)+(0.0549P)²+17.1680P] 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         12975
_refine_ls_number_parameters     587
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.1316
_refine_ls_wR_factor_gt          0.1244
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.149
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.103

#------------------------------------------------------------------------------#
#               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 0.73628(2) 0.47029(2) 0.73649(2) 0.02166(7) Uani 1 1 d . . . . .
Si1 Si 0.80891(10) 0.42724(5) 0.92986(6) 0.0372(3) Uani 1 1 d . . . . .
Si2 Si 0.81745(11) 0.31766(5) 0.83329(7) 0.0429(3) Uani 1 1 d . . . . .
O1 O 0.7808(3) 0.58657(11) 0.74467(16) 0.0396(7) Uani 1 1 d . . . . .
C2 C 0.7127(4) 0.63314(19) 0.7529(3) 0.0453(11) Uani 1 1 d . . . . .
H2A H 0.641042 0.618728 0.752584 0.054 Uiso 1 1 calc R U . . .
H2B H 0.708453 0.662039 0.714619 0.054 Uiso 1 1 calc R U . . .
C3 C 0.7620(4) 0.6589(2) 0.8231(3) 0.0519(12) Uani 1 1 d . . . . .
H3A H 0.741755 0.637113 0.862049 0.062 Uiso 1 1 calc R U . . .
H3B H 0.741294 0.699983 0.825625 0.062 Uiso 1 1 calc R U . . .
C4 C 0.8774(4) 0.6536(2) 0.8266(3) 0.0595(14) Uani 1 1 d . . . . .
H4A H 0.915303 0.641708 0.874506 0.071 Uiso 1 1 calc R U . . .
H4B H 0.906652 0.690899 0.814508 0.071 Uiso 1 1 calc R U . . .
C5 C 0.8865(4) 0.6077(2) 0.7728(3) 0.0617(15) Uani 1 1 d . . . . .
H5A H 0.916579 0.624373 0.734565 0.074 Uiso 1 1 calc R U . . .
H5B H 0.932489 0.575743 0.795493 0.074 Uiso 1 1 calc R U . . .
N6 N 0.6439(2) 0.39769(11) 0.63400(13) 0.0162(5) Uani 1 1 d . . . . .
C11 C 0.8273(3) 0.39591(17) 0.8489(2) 0.0336(8) Uani 1 1 d . . . . .
H11 H 0.904072 0.402792 0.852418 0.040 Uiso 1 1 calc R U . . .
C12 C 0.8006(4) 0.50990(18) 0.9221(3) 0.0458(11) Uani 1 1 d . . . . .
H12A H 0.864695 0.524862 0.909850 0.069 Uiso 1 1 calc R U . . .
H12B H 0.793447 0.526487 0.967360 0.069 Uiso 1 1 calc R U . . .
H12C H 0.739418 0.520689 0.885062 0.069 Uiso 1 1 calc R U . . .
C13 C 0.9196(5) 0.4153(3) 1.0091(3) 0.0683(16) Uani 1 1 d . . . . .
H13A H 0.929473 0.373571 1.017893 0.103 Uiso 1 1 calc R U . . .
H13B H 0.902560 0.433925 1.050629 0.103 Uiso 1 1 calc R U . . .
H13C H 0.984483 0.432048 1.000099 0.103 Uiso 1 1 calc R U . . .
C14 C 0.6844(4) 0.4028(2) 0.9540(3) 0.0620(15) Uani 1 1 d . . . . .
H14A H 0.624347 0.412007 0.915364 0.093 Uiso 1 1 calc R U . . .
H14B H 0.676352 0.422700 0.997213 0.093 Uiso 1 1 calc R U . . .
H14C H 0.687226 0.360810 0.962171 0.093 Uiso 1 1 calc R U . . .
C15 C 0.8839(5) 0.2696(2) 0.9080(3) 0.0687(18) Uani 1 1 d . . . . .
H15A H 0.958404 0.280065 0.922309 0.103 Uiso 1 1 calc R U . . .
H15B H 0.877480 0.229080 0.892471 0.103 Uiso 1 1 calc R U . . .
H15C H 0.850398 0.274602 0.948212 0.103 Uiso 1 1 calc R U . . .
C16 C 0.6780(5) 0.2920(2) 0.8100(4) 0.0691(17) Uani 1 1 d . . . . .
H16A H 0.641988 0.303511 0.847213 0.104 Uiso 1 1 calc R U . . .
H16B H 0.676684 0.249653 0.805520 0.104 Uiso 1 1 calc R U . . .
H16C H 0.642101 0.309341 0.764915 0.104 Uiso 1 1 calc R U . . .
C17 C 0.8815(5) 0.2972(2) 0.7589(3) 0.0642(15) Uani 1 1 d . . . . .
H17A H 0.844263 0.316009 0.715181 0.096 Uiso 1 1 calc R U . . .
H17B H 0.878493 0.255022 0.752612 0.096 Uiso 1 1 calc R U . . .
H17C H 0.955023 0.309860 0.770144 0.096 Uiso 1 1 calc R U . . .
N21 N 0.5194(2) 0.48210(12) 0.71042(14) 0.0195(5) Uani 1 1 d . . . . .
C22 C 0.4814(3) 0.53962(15) 0.72092(19) 0.0243(7) Uani 1 1 d . . . . .
C23 C 0.4634(3) 0.57728(16) 0.6622(2) 0.0315(8) Uani 1 1 d . . . . .
C24 C 0.4302(4) 0.63356(19) 0.6714(3) 0.0473(11) Uani 1 1 d . . . . .
H24 H 0.415930 0.659360 0.632244 0.057 Uiso 1 1 calc R U . . .
C25 C 0.4179(4) 0.6522(2) 0.7364(3) 0.0549(13) Uani 1 1 d . . . . .
H25 H 0.395786 0.690902 0.741706 0.066 Uiso 1 1 calc R U . . .
C26 C 0.4372(4) 0.61575(19) 0.7937(3) 0.0428(10) Uani 1 1 d . . . . .
H26 H 0.428388 0.629648 0.838189 0.051 Uiso 1 1 calc R U . . .
C27 C 0.4698(3) 0.55820(17) 0.7879(2) 0.0301(8) Uani 1 1 d . . . . .
C28 C 0.4804(3) 0.55712(18) 0.5910(2) 0.0379(9) Uani 1 1 d . . . . .
H28 H 0.530934 0.523927 0.600197 0.045 Uiso 1 1 calc R U . . .
C29 C 0.3780(5) 0.5341(2) 0.5452(3) 0.0566(14) Uani 1 1 d . . . . .
H29A H 0.322393 0.563041 0.542697 0.085 Uiso 1 1 calc R U . . .
H29B H 0.357962 0.498225 0.565966 0.085 Uiso 1 1 calc R U . . .
H29C H 0.388043 0.526071 0.497383 0.085 Uiso 1 1 calc R U . . .
C30 C 0.5286(4) 0.6028(2) 0.5526(3) 0.0526(12) Uani 1 1 d . . . . .
H30A H 0.480497 0.635800 0.541669 0.079 Uiso 1 1 calc R U . . .
H30B H 0.541481 0.586531 0.508506 0.079 Uiso 1 1 calc R U . . .
H30C H 0.595352 0.615722 0.582566 0.079 Uiso 1 1 calc R U . . .
C31 C 0.4920(3) 0.51771(18) 0.8504(2) 0.0334(8) Uani 1 1 d . . . . .
H31 H 0.546881 0.489586 0.842885 0.040 Uiso 1 1 calc R U . . .
C32 C 0.5350(4) 0.5490(2) 0.9207(2) 0.0447(10) Uani 1 1 d . . . . .
H32A H 0.590730 0.575872 0.915102 0.067 Uiso 1 1 calc R U . . .
H32B H 0.563560 0.520395 0.957372 0.067 Uiso 1 1 calc R U . . .
H32C H 0.478047 0.570603 0.934662 0.067 Uiso 1 1 calc R U . . .
C33 C 0.3941(4) 0.4824(2) 0.8573(3) 0.0535(13) Uani 1 1 d . . . . .
H33A H 0.342384 0.508247 0.871041 0.080 Uiso 1 1 calc R U . . .
H33B H 0.414725 0.452324 0.893449 0.080 Uiso 1 1 calc R U . . .
H33C H 0.363115 0.464168 0.811787 0.080 Uiso 1 1 calc R U . . .
C34 C 0.4497(3) 0.44258(15) 0.69124(17) 0.0213(6) Uani 1 1 d . . . . .
H34 H 0.379653 0.452082 0.693533 0.026 Uiso 1 1 calc R U . . .
C35 C 0.4671(2) 0.38486(14) 0.66640(17) 0.0201(6) Uani 1 1 d . . . . .
C36 C 0.5539(2) 0.36757(13) 0.63823(16) 0.0170(6) Uani 1 1 d . . . . .
C37 C 0.5492(2) 0.31206(13) 0.60614(16) 0.0181(6) Uani 1 1 d . . . . .
C38 C 0.4668(3) 0.27354(14) 0.60599(17) 0.0223(6) Uani 1 1 d . . . . .
H38 H 0.466803 0.236588 0.584343 0.027 Uiso 1 1 calc R U . . .
C39 C 0.3843(3) 0.28905(15) 0.63754(18) 0.0252(7) Uani 1 1 d . . . . .
C40 C 0.3854(3) 0.34485(15) 0.66441(18) 0.0237(7) Uani 1 1 d . . . . .
H40 H 0.326881 0.356778 0.682713 0.028 Uiso 1 1 calc R U . . .
C41 C 0.2971(3) 0.24567(16) 0.6440(2) 0.0342(9) Uani 1 1 d . . . . .
C42A C 0.3264(8) 0.1817(4) 0.6262(6) 0.0448(9) Uani 0.455(4) 1 d . . P A 1
H42A H 0.397292 0.172347 0.653227 0.067 Uiso 0.455(4) 1 calc R U P A 1
H42B H 0.275793 0.154518 0.639000 0.067 Uiso 0.455(4) 1 calc R U P A 1
H42C H 0.324309 0.178472 0.575504 0.067 Uiso 0.455(4) 1 calc R U P A 1
C43A C 0.1997(7) 0.2629(4) 0.6090(6) 0.0448(9) Uani 0.455(4) 1 d . . P A 1
H43A H 0.147788 0.233642 0.615012 0.067 Uiso 0.455(4) 1 calc R U P A 1
H43B H 0.182386 0.300007 0.628217 0.067 Uiso 0.455(4) 1 calc R U P A 1
H43C H 0.198699 0.267342 0.558545 0.067 Uiso 0.455(4) 1 calc R U P A 1
C44A C 0.3056(8) 0.2405(4) 0.7291(6) 0.0448(9) Uani 0.455(4) 1 d . . P A 1
H44A H 0.376711 0.228014 0.752419 0.067 Uiso 0.455(4) 1 calc R U P A 1
H44B H 0.290856 0.278282 0.747871 0.067 Uiso 0.455(4) 1 calc R U P A 1
H44C H 0.254408 0.211967 0.738229 0.067 Uiso 0.455(4) 1 calc R U P A 1
C42B C 0.2452(6) 0.2224(3) 0.5667(5) 0.0448(9) Uani 0.545(4) 1 d . . P A 2
H42D H 0.218806 0.255170 0.535767 0.067 Uiso 0.545(4) 1 calc R U P A 2
H42E H 0.298119 0.201296 0.547641 0.067 Uiso 0.545(4) 1 calc R U P A 2
H42F H 0.186854 0.196255 0.569294 0.067 Uiso 0.545(4) 1 calc R U P A 2
C43B C 0.1998(6) 0.2753(3) 0.6648(5) 0.0448(9) Uani 0.545(4) 1 d . . P A 2
H43D H 0.174126 0.306862 0.631660 0.067 Uiso 0.545(4) 1 calc R U P A 2
H43E H 0.143828 0.246585 0.662923 0.067 Uiso 0.545(4) 1 calc R U P A 2
H43F H 0.220734 0.290922 0.712919 0.067 Uiso 0.545(4) 1 calc R U P A 2
C44B C 0.3365(6) 0.1998(4) 0.6907(5) 0.0448(9) Uani 0.545(4) 1 d . . P A 2
H44D H 0.279147 0.173051 0.693586 0.067 Uiso 0.545(4) 1 calc R U P A 2
H44E H 0.391128 0.178970 0.673137 0.067 Uiso 0.545(4) 1 calc R U P A 2
H44F H 0.366519 0.215521 0.737822 0.067 Uiso 0.545(4) 1 calc R U P A 2
N51 N 0.8596(2) 0.46112(12) 0.63547(15) 0.0209(6) Uani 1 1 d . . . . .
C52 C 0.9442(3) 0.50298(14) 0.64423(19) 0.0236(7) Uani 1 1 d . . . . .
C53 C 1.0331(3) 0.49467(17) 0.6991(2) 0.0310(8) Uani 1 1 d . . . . .
C54 C 1.1156(3) 0.5345(2) 0.7063(2) 0.0416(10) Uani 1 1 d . . . . .
H54 H 1.176989 0.529088 0.742613 0.050 Uiso 1 1 calc R U . . .
C55 C 1.1096(3) 0.5813(2) 0.6619(3) 0.0454(11) Uani 1 1 d . . . . .
H55 H 1.167015 0.607497 0.666795 0.054 Uiso 1 1 calc R U . . .
C56 C 1.0205(3) 0.59015(18) 0.6104(3) 0.0402(10) Uani 1 1 d . . . . .
H56 H 1.016558 0.623291 0.580804 0.048 Uiso 1 1 calc R U . . .
C57 C 0.9346(3) 0.55178(16) 0.5999(2) 0.0289(8) Uani 1 1 d . . . . .
C58 C 1.0438(3) 0.4431(2) 0.7492(2) 0.0388(9) Uani 1 1 d . . . . .
H58 H 0.971976 0.426310 0.745139 0.047 Uiso 1 1 calc R U . . .
C59 C 1.1116(4) 0.3967(3) 0.7261(3) 0.0653(16) Uani 1 1 d . . . . .
H59A H 1.182920 0.411806 0.729839 0.098 Uiso 1 1 calc R U . . .
H59B H 1.081489 0.385846 0.676899 0.098 Uiso 1 1 calc R U . . .
H59C H 1.114215 0.362632 0.756575 0.098 Uiso 1 1 calc R U . . .
C60 C 1.0856(4) 0.4594(3) 0.8263(3) 0.0643(16) Uani 1 1 d . . . . .
H60A H 1.158454 0.472839 0.832892 0.096 Uiso 1 1 calc R U . . .
H60B H 1.083075 0.425478 0.856313 0.096 Uiso 1 1 calc R U . . .
H60C H 1.042239 0.490476 0.839438 0.096 Uiso 1 1 calc R U . . .
C61 C 0.8383(3) 0.56381(17) 0.5426(2) 0.0352(9) Uani 1 1 d . . . . .
H61 H 0.781394 0.536917 0.549840 0.042 Uiso 1 1 calc R U . . .
C62 C 0.8579(4) 0.5523(3) 0.4696(3) 0.0600(14) Uani 1 1 d . . . . .
H62A H 0.915934 0.576754 0.462052 0.090 Uiso 1 1 calc R U . . .
H62B H 0.794186 0.561406 0.433763 0.090 Uiso 1 1 calc R U . . .
H62C H 0.876105 0.511428 0.465718 0.090 Uiso 1 1 calc R U . . .
C63 C 0.7989(4) 0.6266(2) 0.5476(4) 0.0666(16) Uani 1 1 d . . . . .
H63A H 0.788832 0.633793 0.595511 0.100 Uiso 1 1 calc R U . . .
H63B H 0.731911 0.631905 0.513432 0.100 Uiso 1 1 calc R U . . .
H63C H 0.850955 0.653880 0.536973 0.100 Uiso 1 1 calc R U . . .
C64 C 0.8631(2) 0.41997(14) 0.59190(18) 0.0219(6) Uani 1 1 d . . . . .
H64 H 0.918446 0.421870 0.567231 0.026 Uiso 1 1 calc R U . . .
C65 C 0.7924(2) 0.37045(13) 0.57547(17) 0.0197(6) Uani 1 1 d . . . . .
C66 C 0.6965(2) 0.36147(13) 0.59722(16) 0.0170(6) Uani 1 1 d . . . . .
C67 C 0.6422(2) 0.30826(13) 0.57768(16) 0.0181(6) Uani 1 1 d . . . . .
C68 C 0.6795(3) 0.26591(14) 0.53833(17) 0.0209(6) Uani 1 1 d . . . . .
H68 H 0.641153 0.230904 0.526788 0.025 Uiso 1 1 calc R U . . .
C69 C 0.7727(3) 0.27448(14) 0.51574(18) 0.0237(7) Uani 1 1 d . . . . .
C70 C 0.8257(3) 0.32653(14) 0.53499(19) 0.0235(7) Uani 1 1 d . . . . .
H70 H 0.889135 0.332827 0.519600 0.028 Uiso 1 1 calc R U . . .
C71 C 0.8175(3) 0.22887(15) 0.4725(2) 0.0314(8) Uani 1 1 d . . . . .
C72A C 0.7513(6) 0.1736(2) 0.4613(4) 0.0528(10) Uani 0.788(5) 1 d . . P B 1
H72A H 0.746070 0.157747 0.507320 0.079 Uiso 0.788(5) 1 calc R U P B 1
H72B H 0.680759 0.182661 0.433557 0.079 Uiso 0.788(5) 1 calc R U P B 1
H72C H 0.784661 0.145076 0.435873 0.079 Uiso 0.788(5) 1 calc R U P B 1
C73A C 0.9260(5) 0.2111(3) 0.5149(4) 0.0528(10) Uani 0.788(5) 1 d . . P B 1
H73A H 0.919540 0.194817 0.560464 0.079 Uiso 0.788(5) 1 calc R U P B 1
H73B H 0.956144 0.181893 0.488365 0.079 Uiso 0.788(5) 1 calc R U P B 1
H73C H 0.972078 0.245144 0.523034 0.079 Uiso 0.788(5) 1 calc R U P B 1
C74A C 0.8263(6) 0.2538(3) 0.4029(4) 0.0528(10) Uani 0.788(5) 1 d . . P B 1
H74A H 0.868922 0.289144 0.410770 0.079 Uiso 0.788(5) 1 calc R U P B 1
H74B H 0.859911 0.225429 0.377270 0.079 Uiso 0.788(5) 1 calc R U P B 1
H74C H 0.756009 0.263013 0.374953 0.079 Uiso 0.788(5) 1 calc R U P B 1
C72B C 0.843(2) 0.1754(9) 0.5101(14) 0.0528(10) Uani 0.212(5) 1 d . . P B 2
H72D H 0.871365 0.147980 0.480331 0.079 Uiso 0.212(5) 1 calc R U P B 2
H72E H 0.896278 0.182678 0.553666 0.079 Uiso 0.212(5) 1 calc R U P B 2
H72F H 0.779943 0.159140 0.521980 0.079 Uiso 0.212(5) 1 calc R U P B 2
C73B C 0.909(2) 0.2498(10) 0.4396(14) 0.0528(10) Uani 0.212(5) 1 d . . P B 2
H73D H 0.888828 0.286333 0.414299 0.079 Uiso 0.212(5) 1 calc R U P B 2
H73E H 0.971628 0.255920 0.477163 0.079 Uiso 0.212(5) 1 calc R U P B 2
H73F H 0.923287 0.220494 0.406450 0.079 Uiso 0.212(5) 1 calc R U P B 2
C74B C 0.727(2) 0.2143(10) 0.4004(13) 0.0528(10) Uani 0.212(5) 1 d . . P B 2
H74D H 0.707999 0.250073 0.373352 0.079 Uiso 0.212(5) 1 calc R U P B 2
H74E H 0.755796 0.186347 0.371309 0.079 Uiso 0.212(5) 1 calc R U P B 2
H74F H 0.665188 0.197840 0.413559 0.079 Uiso 0.212(5) 1 calc R U P B 2



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 N6 2.672(3) . ?
Ba1 O1 2.741(3) . ?
Ba1 N21 2.774(3) . ?
Ba1 N51 2.801(3) . ?
Ba1 C11 2.820(4) . ?
Ba1 Si1 3.7886(12) . ?
Si1 C11 1.791(4) . ?
Si1 C14 1.873(5) . ?
Si1 C13 1.881(5) . ?
Si1 C12 1.914(5) . ?
Si2 C11 1.830(4) . ?
Si2 C16 1.871(6) . ?
Si2 C15 1.876(5) . ?
Si2 C17 1.877(6) . ?
O1 C2 1.425(5) . ?
O1 C5 1.449(6) . ?
C2 C3 1.492(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.495(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.507(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
N6 C66 1.375(4) . ?
N6 C36 1.381(4) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
N21 C34 1.283(4) . ?
N21 C22 1.446(4) . ?
C22 C27 1.406(5) . ?
C22 C23 1.409(5) . ?
C23 C24 1.392(6) . ?
C23 C28 1.519(6) . ?
C24 C25 1.373(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.372(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.406(5) . ?
C26 H26 0.9500 . ?
C27 C31 1.506(6) . ?
C28 C30 1.504(6) . ?
C28 C29 1.526(6) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.534(6) . ?
C31 C33 1.544(6) . ?
C31 H31 1.0000 . ?
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 C35 1.450(5) . ?
C34 H34 0.9500 . ?
C35 C40 1.403(4) . ?
C35 C36 1.418(4) . ?
C36 C37 1.419(4) . ?
C37 C38 1.393(4) . ?
C37 C67 1.441(4) . ?
C38 C39 1.395(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.387(5) . ?
C39 C41 1.540(4) . ?
C40 H40 0.9500 . ?
C41 C43A 1.360(11) . ?
C41 C44B 1.414(10) . ?
C41 C43B 1.570(9) . ?
C41 C42A 1.581(11) . ?
C41 C42B 1.594(10) . ?
C41 C44A 1.634(12) . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
N51 C64 1.278(4) . ?
N51 C52 1.447(4) . ?
C52 C53 1.403(5) . ?
C52 C57 1.404(5) . ?
C53 C54 1.399(5) . ?
C53 C58 1.522(6) . ?
C54 C55 1.372(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.369(7) . ?
C55 H55 0.9500 . ?
C56 C57 1.406(5) . ?
C56 H56 0.9500 . ?
C57 C61 1.508(6) . ?
C58 C59 1.517(7) . ?
C58 C60 1.521(7) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.515(7) . ?
C61 C63 1.547(7) . ?
C61 H61 1.0000 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.458(4) . ?
C64 H64 0.9500 . ?
C65 C70 1.407(5) . ?
C65 C66 1.419(4) . ?
C66 C67 1.426(4) . ?
C67 C68 1.391(4) . ?
C68 C69 1.394(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.394(5) . ?
C69 C71 1.537(5) . ?
C70 H70 0.9500 . ?
C71 C72B 1.43(2) . ?
C71 C74A 1.494(8) . ?
C71 C72A 1.527(7) . ?
C71 C73A 1.528(8) . ?
C71 C73B 1.54(2) . ?
C71 C74B 1.65(3) . ?
C72A H72A 0.9800 . ?
C72A H72B 0.9800 . ?
C72A H72C 0.9800 . ?
C73A H73A 0.9800 . ?
C73A H73B 0.9800 . ?
C73A H73C 0.9800 . ?
C74A H74A 0.9800 . ?
C74A H74B 0.9800 . ?
C74A H74C 0.9800 . ?
C72B H72D 0.9800 . ?
C72B H72E 0.9800 . ?
C72B H72F 0.9800 . ?
C73B H73D 0.9800 . ?
C73B H73E 0.9800 . ?
C73B H73F 0.9800 . ?
C74B H74D 0.9800 . ?
C74B H74E 0.9800 . ?
C74B H74F 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
N6 Ba1 O1 135.31(8) . . ?
N6 Ba1 N21 69.63(8) . . ?
O1 Ba1 N21 96.25(9) . . ?
N6 Ba1 N51 70.59(8) . . ?
O1 Ba1 N51 88.13(8) . . ?
N21 Ba1 N51 126.81(8) . . ?
N6 Ba1 C11 103.68(10) . . ?
O1 Ba1 C11 120.18(10) . . ?
N21 Ba1 C11 116.05(10) . . ?
N51 Ba1 C11 106.54(10) . . ?
N6 Ba1 Si1 122.95(6) . . ?
O1 Ba1 Si1 101.28(7) . . ?
N21 Ba1 Si1 103.21(6) . . ?
N51 Ba1 Si1 127.89(6) . . ?
C11 Ba1 Si1 26.65(9) . . ?
C11 Si1 C14 112.9(3) . . ?
C11 Si1 C13 115.4(3) . . ?
C14 Si1 C13 107.6(3) . . ?
C11 Si1 C12 110.4(2) . . ?
C14 Si1 C12 106.4(2) . . ?
C13 Si1 C12 103.3(3) . . ?
C11 Si1 Ba1 44.93(12) . . ?
C14 Si1 Ba1 106.5(2) . . ?
C13 Si1 Ba1 145.6(2) . . ?
C12 Si1 Ba1 70.34(15) . . ?
C11 Si2 C16 112.4(2) . . ?
C11 Si2 C15 116.8(2) . . ?
C16 Si2 C15 105.0(3) . . ?
C11 Si2 C17 110.3(2) . . ?
C16 Si2 C17 107.9(3) . . ?
C15 Si2 C17 103.6(3) . . ?
C2 O1 C5 105.5(3) . . ?
C2 O1 Ba1 127.9(3) . . ?
C5 O1 Ba1 121.5(3) . . ?
O1 C2 C3 104.4(4) . . ?
O1 C2 H2A 110.9 . . ?
C3 C2 H2A 110.9 . . ?
O1 C2 H2B 110.9 . . ?
C3 C2 H2B 110.9 . . ?
H2A C2 H2B 108.9 . . ?
C2 C3 C4 103.7(4) . . ?
C2 C3 H3A 111.0 . . ?
C4 C3 H3A 111.0 . . ?
C2 C3 H3B 111.0 . . ?
C4 C3 H3B 111.0 . . ?
H3A C3 H3B 109.0 . . ?
C3 C4 C5 104.9(4) . . ?
C3 C4 H4A 110.8 . . ?
C5 C4 H4A 110.8 . . ?
C3 C4 H4B 110.8 . . ?
C5 C4 H4B 110.8 . . ?
H4A C4 H4B 108.8 . . ?
O1 C5 C4 106.5(4) . . ?
O1 C5 H5A 110.4 . . ?
C4 C5 H5A 110.4 . . ?
O1 C5 H5B 110.4 . . ?
C4 C5 H5B 110.4 . . ?
H5A C5 H5B 108.6 . . ?
C66 N6 C36 104.6(2) . . ?
C66 N6 Ba1 124.83(19) . . ?
C36 N6 Ba1 121.37(19) . . ?
Si1 C11 Si2 121.6(2) . . ?
Si1 C11 Ba1 108.43(17) . . ?
Si2 C11 Ba1 118.05(18) . . ?
Si1 C11 H11 101.6 . . ?
Si2 C11 H11 101.6 . . ?
Ba1 C11 H11 101.6 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C34 N21 C22 116.8(3) . . ?
C34 N21 Ba1 127.7(2) . . ?
C22 N21 Ba1 115.56(19) . . ?
C27 C22 C23 121.6(3) . . ?
C27 C22 N21 121.3(3) . . ?
C23 C22 N21 117.0(3) . . ?
C24 C23 C22 118.2(4) . . ?
C24 C23 C28 120.9(4) . . ?
C22 C23 C28 120.9(3) . . ?
C25 C24 C23 120.8(4) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C26 C25 C24 120.8(4) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 121.3(4) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C22 C27 C26 117.2(4) . . ?
C22 C27 C31 120.8(3) . . ?
C26 C27 C31 121.9(4) . . ?
C30 C28 C23 113.3(4) . . ?
C30 C28 C29 111.3(4) . . ?
C23 C28 C29 110.5(4) . . ?
C30 C28 H28 107.1 . . ?
C23 C28 H28 107.1 . . ?
C29 C28 H28 107.1 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 C32 113.0(4) . . ?
C27 C31 C33 112.4(4) . . ?
C32 C31 C33 108.6(3) . . ?
C27 C31 H31 107.6 . . ?
C32 C31 H31 107.6 . . ?
C33 C31 H31 107.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N21 C34 C35 126.6(3) . . ?
N21 C34 H34 116.7 . . ?
C35 C34 H34 116.7 . . ?
C40 C35 C36 118.0(3) . . ?
C40 C35 C34 116.1(3) . . ?
C36 C35 C34 125.6(3) . . ?
N6 C36 C35 129.9(3) . . ?
N6 C36 C37 112.6(3) . . ?
C35 C36 C37 117.4(3) . . ?
C38 C37 C36 122.4(3) . . ?
C38 C37 C67 132.3(3) . . ?
C36 C37 C67 105.3(3) . . ?
C37 C38 C39 120.2(3) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C40 C39 C38 117.2(3) . . ?
C40 C39 C41 121.3(3) . . ?
C38 C39 C41 121.5(3) . . ?
C39 C40 C35 124.4(3) . . ?
C39 C40 H40 117.8 . . ?
C35 C40 H40 117.8 . . ?
C43A C41 C39 113.3(5) . . ?
C44B C41 C39 111.6(4) . . ?
C44B C41 C43B 111.2(5) . . ?
C39 C41 C43B 113.0(4) . . ?
C43A C41 C42A 114.1(6) . . ?
C39 C41 C42A 111.8(4) . . ?
C44B C41 C42B 111.6(5) . . ?
C39 C41 C42B 108.1(4) . . ?
C43B C41 C42B 100.9(5) . . ?
C43A C41 C44A 111.9(6) . . ?
C39 C41 C44A 104.0(4) . . ?
C42A C41 C44A 100.7(6) . . ?
C41 C42A H42A 109.5 . . ?
C41 C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C41 C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C41 C43A H43A 109.5 . . ?
C41 C43A H43B 109.5 . . ?
H43A C43A H43B 109.5 . . ?
C41 C43A H43C 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C41 C44A H44A 109.5 . . ?
C41 C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
C41 C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C41 C42B H42D 109.5 . . ?
C41 C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41 C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C41 C43B H43D 109.5 . . ?
C41 C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C41 C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C41 C44B H44D 109.5 . . ?
C41 C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C41 C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C64 N51 C52 115.8(3) . . ?
C64 N51 Ba1 128.8(2) . . ?
C52 N51 Ba1 114.1(2) . . ?
C53 C52 C57 121.4(3) . . ?
C53 C52 N51 118.6(3) . . ?
C57 C52 N51 120.0(3) . . ?
C54 C53 C52 118.3(4) . . ?
C54 C53 C58 119.3(4) . . ?
C52 C53 C58 122.3(3) . . ?
C55 C54 C53 121.2(4) . . ?
C55 C54 H54 119.4 . . ?
C53 C54 H54 119.4 . . ?
C56 C55 C54 119.8(4) . . ?
C56 C55 H55 120.1 . . ?
C54 C55 H55 120.1 . . ?
C55 C56 C57 122.1(4) . . ?
C55 C56 H56 118.9 . . ?
C57 C56 H56 118.9 . . ?
C52 C57 C56 117.1(4) . . ?
C52 C57 C61 123.0(3) . . ?
C56 C57 C61 119.9(4) . . ?
C59 C58 C60 111.0(4) . . ?
C59 C58 C53 109.9(4) . . ?
C60 C58 C53 113.3(4) . . ?
C59 C58 H58 107.5 . . ?
C60 C58 H58 107.5 . . ?
C53 C58 H58 107.5 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57 C61 C62 111.8(3) . . ?
C57 C61 C63 111.1(4) . . ?
C62 C61 C63 110.4(4) . . ?
C57 C61 H61 107.8 . . ?
C62 C61 H61 107.8 . . ?
C63 C61 H61 107.8 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N51 C64 C65 127.8(3) . . ?
N51 C64 H64 116.1 . . ?
C65 C64 H64 116.1 . . ?
C70 C65 C66 117.4(3) . . ?
C70 C65 C64 115.3(3) . . ?
C66 C65 C64 127.2(3) . . ?
N6 C66 C65 129.6(3) . . ?
N6 C66 C67 112.7(3) . . ?
C65 C66 C67 117.7(3) . . ?
C68 C67 C66 122.5(3) . . ?
C68 C67 C37 132.6(3) . . ?
C66 C67 C37 104.9(3) . . ?
C67 C68 C69 120.4(3) . . ?
C67 C68 H68 119.8 . . ?
C69 C68 H68 119.8 . . ?
C68 C69 C70 116.9(3) . . ?
C68 C69 C71 122.4(3) . . ?
C70 C69 C71 120.7(3) . . ?
C69 C70 C65 125.0(3) . . ?
C69 C70 H70 117.5 . . ?
C65 C70 H70 117.5 . . ?
C74A C71 C72A 110.2(4) . . ?
C74A C71 C73A 110.0(4) . . ?
C72A C71 C73A 106.2(4) . . ?
C72B C71 C69 112.7(9) . . ?
C74A C71 C69 110.1(3) . . ?
C72A C71 C69 112.2(3) . . ?
C73A C71 C69 108.0(4) . . ?
C72B C71 C73B 111.3(14) . . ?
C69 C71 C73B 115.4(8) . . ?
C72B C71 C74B 107.4(14) . . ?
C69 C71 C74B 108.5(8) . . ?
C73B C71 C74B 100.5(14) . . ?
C71 C72A H72A 109.5 . . ?
C71 C72A H72B 109.5 . . ?
H72A C72A H72B 109.5 . . ?
C71 C72A H72C 109.5 . . ?
H72A C72A H72C 109.5 . . ?
H72B C72A H72C 109.5 . . ?
C71 C73A H73A 109.5 . . ?
C71 C73A H73B 109.5 . . ?
H73A C73A H73B 109.5 . . ?
C71 C73A H73C 109.5 . . ?
H73A C73A H73C 109.5 . . ?
H73B C73A H73C 109.5 . . ?
C71 C74A H74A 109.5 . . ?
C71 C74A H74B 109.5 . . ?
H74A C74A H74B 109.5 . . ?
C71 C74A H74C 109.5 . . ?
H74A C74A H74C 109.5 . . ?
H74B C74A H74C 109.5 . . ?
C71 C72B H72D 109.5 . . ?
C71 C72B H72E 109.5 . . ?
H72D C72B H72E 109.5 . . ?
C71 C72B H72F 109.5 . . ?
H72D C72B H72F 109.5 . . ?
H72E C72B H72F 109.5 . . ?
C71 C73B H73D 109.5 . . ?
C71 C73B H73E 109.5 . . ?
H73D C73B H73E 109.5 . . ?
C71 C73B H73F 109.5 . . ?
H73D C73B H73F 109.5 . . ?
H73E C73B H73F 109.5 . . ?
C71 C74B H74D 109.5 . . ?
C71 C74B H74E 109.5 . . ?
H74D C74B H74E 109.5 . . ?
C71 C74B H74F 109.5 . . ?
H74D C74B H74F 109.5 . . ?
H74E C74B H74F 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
C5 O1 C2 C3 -38.9(5) . . . . ?
Ba1 O1 C2 C3 115.8(3) . . . . ?
O1 C2 C3 C4 36.1(5) . . . . ?
C2 C3 C4 C5 -19.5(6) . . . . ?
C2 O1 C5 C4 26.2(6) . . . . ?
Ba1 O1 C5 C4 -130.5(4) . . . . ?
C3 C4 C5 O1 -3.3(6) . . . . ?
C14 Si1 C11 Si2 -51.1(3) . . . . ?
C13 Si1 C11 Si2 73.3(3) . . . . ?
C12 Si1 C11 Si2 -170.0(3) . . . . ?
Ba1 Si1 C11 Si2 -141.9(3) . . . . ?
C14 Si1 C11 Ba1 90.8(2) . . . . ?
C13 Si1 C11 Ba1 -144.8(2) . . . . ?
C12 Si1 C11 Ba1 -28.1(2) . . . . ?
C16 Si2 C11 Si1 77.4(3) . . . . ?
C15 Si2 C11 Si1 -44.1(4) . . . . ?
C17 Si2 C11 Si1 -162.1(3) . . . . ?
C16 Si2 C11 Ba1 -61.0(3) . . . . ?
C15 Si2 C11 Ba1 177.5(3) . . . . ?
C17 Si2 C11 Ba1 59.5(3) . . . . ?
C34 N21 C22 C27 92.8(4) . . . . ?
Ba1 N21 C22 C27 -86.3(3) . . . . ?
C34 N21 C22 C23 -91.3(4) . . . . ?
Ba1 N21 C22 C23 89.6(3) . . . . ?
C27 C22 C23 C24 -2.0(6) . . . . ?
N21 C22 C23 C24 -177.8(4) . . . . ?
C27 C22 C23 C28 177.6(4) . . . . ?
N21 C22 C23 C28 1.7(5) . . . . ?
C22 C23 C24 C25 1.6(7) . . . . ?
C28 C23 C24 C25 -178.0(5) . . . . ?
C23 C24 C25 C26 -0.5(8) . . . . ?
C24 C25 C26 C27 -0.2(8) . . . . ?
C23 C22 C27 C26 1.3(5) . . . . ?
N21 C22 C27 C26 177.0(3) . . . . ?
C23 C22 C27 C31 -178.5(3) . . . . ?
N21 C22 C27 C31 -2.8(5) . . . . ?
C25 C26 C27 C22 -0.2(7) . . . . ?
C25 C26 C27 C31 179.6(4) . . . . ?
C24 C23 C28 C30 38.4(6) . . . . ?
C22 C23 C28 C30 -141.1(4) . . . . ?
C24 C23 C28 C29 -87.4(5) . . . . ?
C22 C23 C28 C29 93.1(4) . . . . ?
C22 C27 C31 C32 148.0(4) . . . . ?
C26 C27 C31 C32 -31.8(5) . . . . ?
C22 C27 C31 C33 -88.7(5) . . . . ?
C26 C27 C31 C33 91.5(5) . . . . ?
C22 N21 C34 C35 169.0(3) . . . . ?
Ba1 N21 C34 C35 -12.0(5) . . . . ?
N21 C34 C35 C40 165.4(3) . . . . ?
N21 C34 C35 C36 -20.8(5) . . . . ?
C66 N6 C36 C35 -175.7(3) . . . . ?
Ba1 N6 C36 C35 36.1(4) . . . . ?
C66 N6 C36 C37 1.3(3) . . . . ?
Ba1 N6 C36 C37 -146.9(2) . . . . ?
C40 C35 C36 N6 -179.4(3) . . . . ?
C34 C35 C36 N6 6.9(5) . . . . ?
C40 C35 C36 C37 3.6(4) . . . . ?
C34 C35 C36 C37 -170.0(3) . . . . ?
N6 C36 C37 C38 178.1(3) . . . . ?
C35 C36 C37 C38 -4.5(5) . . . . ?
N6 C36 C37 C67 -2.0(3) . . . . ?
C35 C36 C37 C67 175.5(3) . . . . ?
C36 C37 C38 C39 0.6(5) . . . . ?
C67 C37 C38 C39 -179.3(3) . . . . ?
C37 C38 C39 C40 3.9(5) . . . . ?
C37 C38 C39 C41 -174.7(3) . . . . ?
C38 C39 C40 C35 -4.7(5) . . . . ?
C41 C39 C40 C35 173.8(3) . . . . ?
C36 C35 C40 C39 0.9(5) . . . . ?
C34 C35 C40 C39 175.1(3) . . . . ?
C40 C39 C41 C43A 62.9(7) . . . . ?
C38 C39 C41 C43A -118.6(6) . . . . ?
C40 C39 C41 C44B -111.5(5) . . . . ?
C38 C39 C41 C44B 67.0(6) . . . . ?
C40 C39 C41 C43B 14.7(6) . . . . ?
C38 C39 C41 C43B -166.9(5) . . . . ?
C40 C39 C41 C42A -166.6(5) . . . . ?
C38 C39 C41 C42A 11.9(7) . . . . ?
C40 C39 C41 C42B 125.4(5) . . . . ?
C38 C39 C41 C42B -56.1(6) . . . . ?
C40 C39 C41 C44A -58.8(6) . . . . ?
C38 C39 C41 C44A 119.7(5) . . . . ?
C64 N51 C52 C53 -93.4(4) . . . . ?
Ba1 N51 C52 C53 74.9(3) . . . . ?
C64 N51 C52 C57 88.9(4) . . . . ?
Ba1 N51 C52 C57 -102.8(3) . . . . ?
C57 C52 C53 C54 -3.8(6) . . . . ?
N51 C52 C53 C54 178.5(3) . . . . ?
C57 C52 C53 C58 178.1(4) . . . . ?
N51 C52 C53 C58 0.5(5) . . . . ?
C52 C53 C54 C55 1.3(6) . . . . ?
C58 C53 C54 C55 179.4(4) . . . . ?
C53 C54 C55 C56 1.4(7) . . . . ?
C54 C55 C56 C57 -1.7(7) . . . . ?
C53 C52 C57 C56 3.5(5) . . . . ?
N51 C52 C57 C56 -178.8(3) . . . . ?
C53 C52 C57 C61 -177.0(4) . . . . ?
N51 C52 C57 C61 0.6(5) . . . . ?
C55 C56 C57 C52 -0.8(6) . . . . ?
C55 C56 C57 C61 179.7(4) . . . . ?
C54 C53 C58 C59 -78.8(5) . . . . ?
C52 C53 C58 C59 99.3(5) . . . . ?
C54 C53 C58 C60 46.1(5) . . . . ?
C52 C53 C58 C60 -135.9(4) . . . . ?
C52 C57 C61 C62 -106.3(5) . . . . ?
C56 C57 C61 C62 73.2(5) . . . . ?
C52 C57 C61 C63 129.9(4) . . . . ?
C56 C57 C61 C63 -50.6(5) . . . . ?
C52 N51 C64 C65 176.4(3) . . . . ?
Ba1 N51 C64 C65 10.2(5) . . . . ?
N51 C64 C65 C70 -169.1(3) . . . . ?
N51 C64 C65 C66 9.2(6) . . . . ?
C36 N6 C66 C65 178.0(3) . . . . ?
Ba1 N6 C66 C65 -35.2(4) . . . . ?
C36 N6 C66 C67 -0.2(3) . . . . ?
Ba1 N6 C66 C67 146.6(2) . . . . ?
C70 C65 C66 N6 -176.9(3) . . . . ?
C64 C65 C66 N6 4.8(6) . . . . ?
C70 C65 C66 C67 1.2(4) . . . . ?
C64 C65 C66 C67 -177.1(3) . . . . ?
N6 C66 C67 C68 178.0(3) . . . . ?
C65 C66 C67 C68 -0.4(5) . . . . ?
N6 C66 C67 C37 -1.0(3) . . . . ?
C65 C66 C67 C37 -179.4(3) . . . . ?
C38 C37 C67 C68 2.7(6) . . . . ?
C36 C37 C67 C68 -177.2(3) . . . . ?
C38 C37 C67 C66 -178.4(3) . . . . ?
C36 C37 C67 C66 1.7(3) . . . . ?
C66 C67 C68 C69 -0.5(5) . . . . ?
C37 C67 C68 C69 178.2(3) . . . . ?
C67 C68 C69 C70 0.6(5) . . . . ?
C67 C68 C69 C71 179.7(3) . . . . ?
C68 C69 C70 C65 0.3(5) . . . . ?
C71 C69 C70 C65 -178.8(3) . . . . ?
C66 C65 C70 C69 -1.2(5) . . . . ?
C64 C65 C70 C69 177.2(3) . . . . ?
C68 C69 C71 C72B -62.0(13) . . . . ?
C70 C69 C71 C72B 117.0(12) . . . . ?
C68 C69 C71 C74A 120.4(4) . . . . ?
C70 C69 C71 C74A -60.6(5) . . . . ?
C68 C69 C71 C72A -2.8(6) . . . . ?
C70 C69 C71 C72A 176.2(4) . . . . ?
C68 C69 C71 C73A -119.6(4) . . . . ?
C70 C69 C71 C73A 59.5(5) . . . . ?
C68 C69 C71 C73B 168.6(12) . . . . ?
C70 C69 C71 C73B -12.4(13) . . . . ?
C68 C69 C71 C74B 56.8(10) . . . . ?
C70 C69 C71 C74B -124.2(10) . . . . ?

#------------------------------------------------------------------------------#
#                                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_PC3013
_database_code_depnum_ccdc_archive 'CCDC 2001222'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2020-07-29 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 18 mars 2019                                             #
#------------------------------------------------------------------------------#


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C54 H80 Ba N4 O Si2'
_chemical_formula_sum            'C54 H80 Ba N4 O Si2'
_chemical_formula_weight         994.74
_chemical_compound_source        'synthesis as described'

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


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

_cell_length_a                   13.0429(4)
_cell_length_b                   22.7081(13)
_cell_length_c                   19.0827(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.979(3)
_cell_angle_gamma                90
_cell_volume                     5528.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7457
_cell_measurement_theta_min      2.2947
_cell_measurement_theta_max      27.4803
_cell_measurement_wavelength     0.71073


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

_diffrn_orient_matrix_UB_11      -0.0282553
_diffrn_orient_matrix_UB_21      -0.0621316
_diffrn_orient_matrix_UB_31      0.0385254
_diffrn_orient_matrix_UB_12      0.0409657
_diffrn_orient_matrix_UB_22      -0.0117577
_diffrn_orient_matrix_UB_32      0.0110829
_diffrn_orient_matrix_UB_13      -0.0075858
_diffrn_orient_matrix_UB_23      0.0199025
_diffrn_orient_matrix_UB_33      0.0491537


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

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.065
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2096
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.800
_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  0.816
_exptl_absorpt_correction_T_max  0.949

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

# Software                   : BIS V6.2.1/2016-03-01                           #
# Number of scans            :        3                                        #
# Total number of frames [*] :      502                                        #
# Total length of scans  [*] :   251.00 (deg.)                                 #
# Rotation speed         [*] :   160.00 sec./deg.                              #
# Total exposition time  [*] :     11 h   9.3 min.                             #
#                                                                              #
#  [*] fast scan not included                                                  #
#                                                                              #
# Measurement mode           : shutterless mode                                #
#                                                                              #
#   Scan   Time(s)  Width  DX (mm)  Frames  Theta  Omega    Phi    Chi   T(K)  #
#                                                                              #
#  1 Phi      80.0   0.50     34.0     384   0.27 270.94 164.00  23.00 150.00  #
#  2 Omega    80.0   0.50     34.0     118   0.63 359.10 357.09 300.79 150.00  #
#  3 Fast     20.0   1.00     34.0     180   0.00 360.00   0.00  54.74 150.00  #
#                                                                              #
#..............................................................................#

_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_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0331
_diffrn_reflns_av_r_equivalents  0.0400
_diffrn_reflns_number            57165
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.099
_diffrn_reflns_theta_max         27.548
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_reflns_number_total             12696
_reflns_number_gt                10928
_reflns_threshold_expression     >2sigma(I)

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

;

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

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-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)+(0.0274P)²+6.8293P] 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         12696
_refine_ls_number_parameters     568
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0821
_refine_ls_wR_factor_gt          0.0780
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.069

#------------------------------------------------------------------------------#
#               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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.73119(2) 0.46770(2) 0.73945(2) 0.02187(4) Uani 1 1 d . . . . .
O1 O 0.77432(16) 0.58669(8) 0.75170(11) 0.0442(5) Uani 1 1 d . . . . .
C2 C 0.8772(3) 0.60914(16) 0.7789(2) 0.0612(10) Uani 1 1 d . . . . .
H2A H 0.908366 0.624123 0.739294 0.073 Uiso 1 1 calc R U . . .
H2B H 0.923089 0.577843 0.804421 0.073 Uiso 1 1 calc R U . . .
C3 C 0.8652(3) 0.65795(16) 0.8292(2) 0.0623(10) Uani 1 1 d . . . . .
H3A H 0.905047 0.693135 0.819727 0.075 Uiso 1 1 calc R U . . .
H3B H 0.890880 0.645555 0.879512 0.075 Uiso 1 1 calc R U . . .
C4 C 0.7493(3) 0.67112(17) 0.8152(2) 0.0586(9) Uani 1 1 d . . . . .
H4A H 0.718981 0.659377 0.856598 0.070 Uiso 1 1 calc R U . . .
H4B H 0.735943 0.713591 0.805723 0.070 Uiso 1 1 calc R U . . .
C5 C 0.7047(3) 0.63565(14) 0.75145(19) 0.0524(8) Uani 1 1 d . . . . .
H5A H 0.633613 0.621689 0.753807 0.063 Uiso 1 1 calc R U . . .
H5B H 0.700102 0.659287 0.707315 0.063 Uiso 1 1 calc R U . . .
N6 N 0.64246(13) 0.39312(8) 0.63441(9) 0.0197(4) Uani 1 1 d . . . . .
N11 N 0.85944(14) 0.45631(8) 0.64102(10) 0.0239(4) Uani 1 1 d . . . . .
C12 C 0.94521(17) 0.49792(10) 0.65356(13) 0.0256(5) Uani 1 1 d . . . . .
C13 C 0.94017(19) 0.54789(11) 0.60954(14) 0.0324(5) Uani 1 1 d . . . . .
C14 C 1.0266(2) 0.58586(13) 0.62228(17) 0.0441(7) Uani 1 1 d . . . . .
H14 H 1.026089 0.619603 0.592781 0.053 Uiso 1 1 calc R U . . .
C15 C 1.1126(2) 0.57547(14) 0.67668(19) 0.0509(8) Uani 1 1 d . . . . .
H15 H 1.171071 0.601317 0.683420 0.061 Uiso 1 1 calc R U . . .
C16 C 1.1135(2) 0.52778(13) 0.72098(17) 0.0441(7) Uani 1 1 d . . . . .
H16 H 1.172169 0.521567 0.759017 0.053 Uiso 1 1 calc R U . . .
C17 C 1.02950(18) 0.48812(12) 0.71121(14) 0.0321(5) Uani 1 1 d . . . . .
C18 C 0.8464(2) 0.56149(13) 0.55017(15) 0.0382(6) Uani 1 1 d . . . . .
H18 H 0.788279 0.534369 0.555886 0.046 Uiso 1 1 calc R U . . .
C19 C 0.8696(3) 0.5509(2) 0.47647(19) 0.0714(12) Uani 1 1 d . . . . .
H19A H 0.807290 0.560168 0.439726 0.107 Uiso 1 1 calc R U . . .
H19B H 0.927840 0.576193 0.469975 0.107 Uiso 1 1 calc R U . . .
H19C H 0.888778 0.509537 0.472130 0.107 Uiso 1 1 calc R U . . .
C20 C 0.8078(3) 0.62490(17) 0.5551(2) 0.0715(11) Uani 1 1 d . . . . .
H20A H 0.747315 0.632138 0.516031 0.107 Uiso 1 1 calc R U . . .
H20B H 0.787200 0.630604 0.601178 0.107 Uiso 1 1 calc R U . . .
H20C H 0.864160 0.652450 0.551191 0.107 Uiso 1 1 calc R U . . .
C21 C 1.0323(2) 0.43546(12) 0.76049(15) 0.0367(6) Uani 1 1 d . . . . .
H21 H 0.959003 0.420363 0.754421 0.044 Uiso 1 1 calc R U . . .
C22 C 1.0704(3) 0.45063(16) 0.83956(17) 0.0537(8) Uani 1 1 d . . . . .
H22A H 1.070492 0.414995 0.868531 0.081 Uiso 1 1 calc R U . . .
H22B H 1.141610 0.466663 0.847129 0.081 Uiso 1 1 calc R U . . .
H22C H 1.023513 0.479983 0.853762 0.081 Uiso 1 1 calc R U . . .
C23 C 1.0985(3) 0.38614(16) 0.7390(2) 0.0646(10) Uani 1 1 d . . . . .
H23A H 1.099252 0.352638 0.771500 0.097 Uiso 1 1 calc R U . . .
H23B H 1.068564 0.373794 0.689827 0.097 Uiso 1 1 calc R U . . .
H23C H 1.170276 0.400222 0.741930 0.097 Uiso 1 1 calc R U . . .
C24 C 0.86626(17) 0.41444(10) 0.59774(13) 0.0263(5) Uani 1 1 d . . . . .
H24 H 0.925170 0.415614 0.575682 0.032 Uiso 1 1 calc R U . . .
C25 C 0.79521(17) 0.36518(10) 0.57798(12) 0.0232(4) Uani 1 1 d . . . . .
C26 C 0.82908(17) 0.32201(10) 0.53517(13) 0.0261(5) Uani 1 1 d . . . . .
H26 H 0.894340 0.328207 0.521625 0.031 Uiso 1 1 calc R U . . .
C27 C 0.77393(17) 0.27059(10) 0.51100(12) 0.0238(4) Uani 1 1 d . . . . .
C28 C 0.67796(17) 0.26238(10) 0.53110(12) 0.0223(4) Uani 1 1 d . . . . .
H28 H 0.637749 0.228072 0.515972 0.027 Uiso 1 1 calc R U . . .
C29 C 0.64081(16) 0.30397(9) 0.57304(11) 0.0200(4) Uani 1 1 d . . . . .
C30 C 0.69656(16) 0.35690(9) 0.59685(11) 0.0194(4) Uani 1 1 d . . . . .
C31 C 0.81836(18) 0.22628(11) 0.46454(14) 0.0294(5) Uani 1 1 d . . . . .
C32 C 0.7548(3) 0.16979(15) 0.4529(2) 0.0643(11) Uani 1 1 d . . . . .
H32A H 0.753478 0.151696 0.499341 0.096 Uiso 1 1 calc R U . . .
H32B H 0.682959 0.178766 0.427918 0.096 Uiso 1 1 calc R U . . .
H32C H 0.786777 0.142470 0.423960 0.096 Uiso 1 1 calc R U . . .
C33 C 0.8193(4) 0.25333(18) 0.3926(2) 0.0873(16) Uani 1 1 d . . . . .
H33A H 0.860119 0.289874 0.399263 0.131 Uiso 1 1 calc R U . . .
H33B H 0.851078 0.225703 0.363844 0.131 Uiso 1 1 calc R U . . .
H33C H 0.747259 0.262000 0.367802 0.131 Uiso 1 1 calc R U . . .
C34 C 0.9295(3) 0.20949(18) 0.5010(3) 0.0789(14) Uani 1 1 d . . . . .
H34A H 0.928976 0.191898 0.547836 0.118 Uiso 1 1 calc R U . . .
H34B H 0.957381 0.180993 0.471218 0.118 Uiso 1 1 calc R U . . .
H34C H 0.973743 0.244768 0.507508 0.118 Uiso 1 1 calc R U . . .
C35 C 0.54526(16) 0.30783(9) 0.59889(11) 0.0200(4) Uani 1 1 d . . . . .
C36 C 0.45978(17) 0.27054(10) 0.59323(12) 0.0236(4) Uani 1 1 d . . . . .
H36 H 0.459646 0.233899 0.569179 0.028 Uiso 1 1 calc R U . . .
C37 C 0.37389(17) 0.28612(10) 0.62240(12) 0.0243(4) Uani 1 1 d . . . . .
C38 C 0.37604(17) 0.34168(10) 0.65365(12) 0.0245(5) Uani 1 1 d . . . . .
H38 H 0.316290 0.353776 0.671164 0.029 Uiso 1 1 calc R U . . .
C39 C 0.46082(16) 0.38101(10) 0.66098(11) 0.0211(4) Uani 1 1 d . . . . .
C40 C 0.55011(16) 0.36330(9) 0.63467(11) 0.0191(4) Uani 1 1 d . . . . .
C41 C 0.28299(19) 0.24221(11) 0.61967(15) 0.0330(5) Uani 1 1 d . . . . .
C42 C 0.1911(2) 0.26936(13) 0.64599(18) 0.0448(7) Uani 1 1 d . . . . .
H42A H 0.165162 0.303658 0.616417 0.067 Uiso 1 1 calc R U . . .
H42B H 0.134884 0.240213 0.642503 0.067 Uiso 1 1 calc R U . . .
H42C H 0.214196 0.281690 0.696001 0.067 Uiso 1 1 calc R U . . .
C43 C 0.3244(2) 0.18887(14) 0.6649(2) 0.0536(9) Uani 1 1 d . . . . .
H43A H 0.383470 0.171822 0.647462 0.080 Uiso 1 1 calc R U . . .
H43B H 0.347930 0.200943 0.714998 0.080 Uiso 1 1 calc R U . . .
H43C H 0.268618 0.159466 0.661500 0.080 Uiso 1 1 calc R U . . .
C44 C 0.2400(2) 0.22219(15) 0.54193(18) 0.0500(8) Uani 1 1 d . . . . .
H44A H 0.213164 0.256408 0.512475 0.075 Uiso 1 1 calc R U . . .
H44B H 0.296329 0.203666 0.522837 0.075 Uiso 1 1 calc R U . . .
H44C H 0.183201 0.193778 0.541043 0.075 Uiso 1 1 calc R U . . .
C45 C 0.44404(17) 0.43907(10) 0.68800(11) 0.0227(4) Uani 1 1 d . . . . .
H45 H 0.374138 0.448897 0.690628 0.027 Uiso 1 1 calc R U . . .
N51 N 0.51415(14) 0.47854(8) 0.70875(10) 0.0224(4) Uani 1 1 d . . . . .
C52 C 0.47643(16) 0.53618(10) 0.72150(12) 0.0240(4) Uani 1 1 d . . . . .
C53 C 0.45632(18) 0.57532(11) 0.66311(13) 0.0302(5) Uani 1 1 d . . . . .
C54 C 0.4206(2) 0.63161(13) 0.67436(18) 0.0449(7) Uani 1 1 d . . . . .
H54 H 0.404647 0.658411 0.635391 0.054 Uiso 1 1 calc R U . . .
C55 C 0.4081(3) 0.64883(14) 0.74077(19) 0.0543(8) Uani 1 1 d . . . . .
H55 H 0.382738 0.687217 0.747452 0.065 Uiso 1 1 calc R U . . .
C56 C 0.4319(2) 0.61089(14) 0.79774(17) 0.0473(7) Uani 1 1 d . . . . .
H56 H 0.424302 0.623985 0.843667 0.057 Uiso 1 1 calc R U . . .
C57 C 0.46719(19) 0.55337(12) 0.79028(14) 0.0322(5) Uani 1 1 d . . . . .
C58 C 0.4729(2) 0.55730(13) 0.58983(14) 0.0407(6) Uani 1 1 d . . . . .
H58 H 0.521663 0.522828 0.597746 0.049 Uiso 1 1 calc R U . . .
C59 C 0.3724(3) 0.53562(18) 0.54224(18) 0.0637(10) Uani 1 1 d . . . . .
H59A H 0.340738 0.505335 0.567589 0.096 Uiso 1 1 calc R U . . .
H59B H 0.323516 0.568613 0.530071 0.096 Uiso 1 1 calc R U . . .
H59C H 0.387886 0.518870 0.498252 0.096 Uiso 1 1 calc R U . . .
C60 C 0.5263(3) 0.60387(18) 0.55482(18) 0.0650(10) Uani 1 1 d . . . . .
H60A H 0.590650 0.616320 0.587749 0.097 Uiso 1 1 calc R U . . .
H60B H 0.543773 0.588005 0.510989 0.097 Uiso 1 1 calc R U . . .
H60C H 0.479403 0.637748 0.542808 0.097 Uiso 1 1 calc R U . . .
C61 C 0.4939(2) 0.51155(14) 0.85281(14) 0.0389(6) Uani 1 1 d . . . . .
H61 H 0.549341 0.484183 0.843010 0.047 Uiso 1 1 calc R U . . .
C62 C 0.5385(3) 0.54334(18) 0.92394(17) 0.0576(9) Uani 1 1 d . . . . .
H62A H 0.554515 0.514374 0.962739 0.086 Uiso 1 1 calc R U . . .
H62B H 0.602638 0.564395 0.920023 0.086 Uiso 1 1 calc R U . . .
H62C H 0.486623 0.571486 0.934304 0.086 Uiso 1 1 calc R U . . .
C63 C 0.3998(3) 0.47402(19) 0.86136(18) 0.0683(12) Uani 1 1 d . . . . .
H63A H 0.420482 0.447555 0.902436 0.102 Uiso 1 1 calc R U . . .
H63B H 0.342989 0.499748 0.869286 0.102 Uiso 1 1 calc R U . . .
H63C H 0.375752 0.450707 0.817831 0.102 Uiso 1 1 calc R U . . .
Si2 Si 0.78845(7) 0.33112(4) 0.82658(5) 0.0460(2) Uani 1 1 d . . . . .
H2SI H 0.793(3) 0.3319(15) 0.7513(17) 0.055 Uiso 1 1 d . U . . .
N71 N 0.78493(19) 0.40128(11) 0.85301(13) 0.0418(5) Uani 1 1 d . . . . .
Si1A Si 0.79892(7) 0.43314(4) 0.93347(5) 0.0469(2) Uani 0.758(5) 1 d . . P A 1
HI1A H 0.736789 0.422912 0.954186 0.056 Uiso 0.758(5) 1 calc R U P A 1
C72A C 0.8078(4) 0.51545(19) 0.9277(3) 0.0546(11) Uani 0.758(5) 1 d . . P A 1
H72A H 0.815957 0.532432 0.975797 0.082 Uiso 0.758(5) 1 calc R U P A 1
H72B H 0.868450 0.526093 0.907453 0.082 Uiso 0.758(5) 1 calc R U P A 1
H72C H 0.743769 0.530793 0.897002 0.082 Uiso 0.758(5) 1 calc R U P A 1
C73A C 0.9212(3) 0.41349(19) 1.0004(2) 0.0705(11) Uani 0.758(5) 1 d . . P A 1
H73A H 0.921823 0.434333 1.045418 0.106 Uiso 0.758(5) 1 calc R U P A 1
H73B H 0.922710 0.370923 1.008952 0.106 Uiso 0.758(5) 1 calc R U P A 1
H73C H 0.982746 0.424965 0.981607 0.106 Uiso 0.758(5) 1 calc R U P A 1
Si1B Si 0.79892(7) 0.43314(4) 0.93347(5) 0.0469(2) Uani 0.242(5) 1 d . . P A 2
HI1B H 0.801204 0.476616 0.925557 0.056 Uiso 0.242(5) 1 calc R U P A 2
C72B C 0.6847(11) 0.4188(6) 0.9722(8) 0.0546(11) Uani 0.242(5) 1 d . . P A 2
H72D H 0.694296 0.437801 1.019274 0.082 Uiso 0.242(5) 1 calc R U P A 2
H72E H 0.621891 0.434723 0.940621 0.082 Uiso 0.242(5) 1 calc R U P A 2
H72F H 0.676603 0.376266 0.977637 0.082 Uiso 0.242(5) 1 calc R U P A 2
C73B C 0.9212(3) 0.41349(19) 1.0004(2) 0.0705(11) Uani 0.242(5) 1 d . . P A 2
H73D H 0.921823 0.434333 1.045418 0.106 Uiso 0.242(5) 1 calc R U P A 2
H73E H 0.922710 0.370923 1.008952 0.106 Uiso 0.242(5) 1 calc R U P A 2
H73F H 0.982746 0.424965 0.981607 0.106 Uiso 0.242(5) 1 calc R U P A 2
C74 C 0.6660(3) 0.28865(17) 0.8289(2) 0.0734(12) Uani 1 1 d . . . . .
H74A H 0.653439 0.288721 0.877733 0.110 Uiso 1 1 calc R U . . .
H74B H 0.674112 0.248005 0.813624 0.110 Uiso 1 1 calc R U . . .
H74C H 0.606522 0.307025 0.796414 0.110 Uiso 1 1 calc R U . . .
C75 C 0.9035(3) 0.28652(16) 0.8724(2) 0.0659(10) Uani 1 1 d . . . . .
H75A H 0.968036 0.309020 0.874061 0.099 Uiso 1 1 calc R U . . .
H75B H 0.906501 0.249831 0.845854 0.099 Uiso 1 1 calc R U . . .
H75C H 0.896134 0.277316 0.921294 0.099 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 N71 2.614(2) . ?
Ba1 N6 2.6951(17) . ?
Ba1 O1 2.7599(19) . ?
Ba1 N11 2.7744(19) . ?
Ba1 N51 2.7801(18) . ?
Ba1 Si2 3.5251(8) . ?
Ba1 Si1B 3.7075(9) . ?
Ba1 Si1A 3.7075(9) . ?
O1 C2 1.428(4) . ?
O1 C5 1.435(4) . ?
C2 C3 1.495(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.510(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.475(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
N6 C30 1.378(3) . ?
N6 C40 1.383(3) . ?
N11 C24 1.274(3) . ?
N11 C12 1.446(3) . ?
C12 C17 1.402(3) . ?
C12 C13 1.405(4) . ?
C13 C14 1.400(3) . ?
C13 C18 1.516(4) . ?
C14 C15 1.381(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.372(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.400(3) . ?
C16 H16 0.9500 . ?
C17 C21 1.517(4) . ?
C18 C19 1.518(4) . ?
C18 C20 1.535(5) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C23 1.521(4) . ?
C21 C22 1.527(4) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.452(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.405(3) . ?
C25 C30 1.419(3) . ?
C26 C27 1.398(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.396(3) . ?
C27 C31 1.532(3) . ?
C28 C29 1.389(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.429(3) . ?
C29 C35 1.435(3) . ?
C31 C33 1.507(4) . ?
C31 C32 1.519(4) . ?
C31 C34 1.521(4) . ?
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 C36 1.386(3) . ?
C35 C40 1.428(3) . ?
C36 C37 1.396(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.393(3) . ?
C37 C41 1.542(3) . ?
C38 C39 1.406(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.419(3) . ?
C39 C45 1.449(3) . ?
C41 C43 1.520(4) . ?
C41 C42 1.522(4) . ?
C41 C44 1.542(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 N51 1.283(3) . ?
C45 H45 0.9500 . ?
N51 C52 1.437(3) . ?
C52 C57 1.398(3) . ?
C52 C53 1.407(3) . ?
C53 C54 1.392(4) . ?
C53 C58 1.515(4) . ?
C54 C55 1.368(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.371(5) . ?
C55 H55 0.9500 . ?
C56 C57 1.402(4) . ?
C56 H56 0.9500 . ?
C57 C61 1.508(4) . ?
C58 C60 1.497(4) . ?
C58 C59 1.514(4) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C63 1.530(4) . ?
C61 C62 1.541(4) . ?
C61 H61 1.0000 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
Si2 N71 1.675(3) . ?
Si2 C75 1.870(4) . ?
Si2 C74 1.873(4) . ?
Si2 H2SI 1.45(3) . ?
N71 Si1B 1.673(3) . ?
N71 Si1A 1.673(3) . ?
Si1A C72A 1.877(4) . ?
Si1A C73A 1.878(4) . ?
Si1A HI1A 1.0000 . ?
C72A H72A 0.9800 . ?
C72A H72B 0.9800 . ?
C72A H72C 0.9800 . ?
C73A H73A 0.9800 . ?
C73A H73B 0.9800 . ?
C73A H73C 0.9800 . ?
Si1B C72B 1.825(14) . ?
Si1B C73B 1.878(4) . ?
Si1B HI1B 1.0000 . ?
C72B H72D 0.9800 . ?
C72B H72E 0.9800 . ?
C72B H72F 0.9800 . ?
C73B H73D 0.9799 . ?
C73B H73E 0.9800 . ?
C73B H73F 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 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
N71 Ba1 N6 104.70(7) . . ?
N71 Ba1 O1 118.68(7) . . ?
N6 Ba1 O1 136.62(6) . . ?
N71 Ba1 N11 114.33(7) . . ?
N6 Ba1 N11 70.37(5) . . ?
O1 Ba1 N11 90.44(6) . . ?
N71 Ba1 N51 108.17(7) . . ?
N6 Ba1 N51 68.75(5) . . ?
O1 Ba1 N51 96.43(6) . . ?
N11 Ba1 N51 126.60(5) . . ?
N71 Ba1 Si2 26.76(6) . . ?
N6 Ba1 Si2 79.29(4) . . ?
O1 Ba1 Si2 143.31(5) . . ?
N11 Ba1 Si2 97.98(4) . . ?
N51 Ba1 Si2 106.50(4) . . ?
N71 Ba1 Si1B 23.46(6) . . ?
N6 Ba1 Si1B 125.89(4) . . ?
O1 Ba1 Si1B 96.92(5) . . ?
N11 Ba1 Si1B 127.17(4) . . ?
N51 Ba1 Si1B 104.50(4) . . ?
Si2 Ba1 Si1B 50.17(2) . . ?
N71 Ba1 Si1A 23.46(6) . . ?
N6 Ba1 Si1A 125.89(4) . . ?
O1 Ba1 Si1A 96.92(5) . . ?
N11 Ba1 Si1A 127.17(4) . . ?
N51 Ba1 Si1A 104.50(4) . . ?
Si2 Ba1 Si1A 50.17(2) . . ?
C2 O1 C5 105.7(2) . . ?
C2 O1 Ba1 122.67(18) . . ?
C5 O1 Ba1 129.84(17) . . ?
O1 C2 C3 106.4(3) . . ?
O1 C2 H2A 110.4 . . ?
C3 C2 H2A 110.4 . . ?
O1 C2 H2B 110.4 . . ?
C3 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
C2 C3 C4 105.5(3) . . ?
C2 C3 H3A 110.6 . . ?
C4 C3 H3A 110.6 . . ?
C2 C3 H3B 110.6 . . ?
C4 C3 H3B 110.6 . . ?
H3A C3 H3B 108.8 . . ?
C5 C4 C3 104.2(3) . . ?
C5 C4 H4A 110.9 . . ?
C3 C4 H4A 110.9 . . ?
C5 C4 H4B 110.9 . . ?
C3 C4 H4B 110.9 . . ?
H4A C4 H4B 108.9 . . ?
O1 C5 C4 106.3(3) . . ?
O1 C5 H5A 110.5 . . ?
C4 C5 H5A 110.5 . . ?
O1 C5 H5B 110.5 . . ?
C4 C5 H5B 110.5 . . ?
H5A C5 H5B 108.7 . . ?
C30 N6 C40 104.49(17) . . ?
C30 N6 Ba1 125.09(13) . . ?
C40 N6 Ba1 123.03(13) . . ?
C24 N11 C12 116.05(19) . . ?
C24 N11 Ba1 129.88(15) . . ?
C12 N11 Ba1 112.42(13) . . ?
C17 C12 C13 121.9(2) . . ?
C17 C12 N11 118.7(2) . . ?
C13 C12 N11 119.3(2) . . ?
C14 C13 C12 117.2(2) . . ?
C14 C13 C18 120.0(2) . . ?
C12 C13 C18 122.8(2) . . ?
C15 C14 C13 121.6(3) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 121.3(3) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C16 C17 C12 117.8(3) . . ?
C16 C17 C21 120.4(2) . . ?
C12 C17 C21 121.7(2) . . ?
C13 C18 C19 112.0(2) . . ?
C13 C18 C20 111.7(3) . . ?
C19 C18 C20 109.6(3) . . ?
C13 C18 H18 107.8 . . ?
C19 C18 H18 107.8 . . ?
C20 C18 H18 107.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 C23 110.8(3) . . ?
C17 C21 C22 113.3(2) . . ?
C23 C21 C22 110.2(3) . . ?
C17 C21 H21 107.4 . . ?
C23 C21 H21 107.4 . . ?
C22 C21 H21 107.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N11 C24 C25 128.1(2) . . ?
N11 C24 H24 116.0 . . ?
C25 C24 H24 116.0 . . ?
C26 C25 C30 117.80(19) . . ?
C26 C25 C24 115.34(19) . . ?
C30 C25 C24 126.9(2) . . ?
C27 C26 C25 124.9(2) . . ?
C27 C26 H26 117.5 . . ?
C25 C26 H26 117.5 . . ?
C28 C27 C26 116.8(2) . . ?
C28 C27 C31 122.7(2) . . ?
C26 C27 C31 120.6(2) . . ?
C29 C28 C27 120.5(2) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 122.67(19) . . ?
C28 C29 C35 132.2(2) . . ?
C30 C29 C35 105.07(18) . . ?
N6 C30 C25 129.97(19) . . ?
N6 C30 C29 112.69(18) . . ?
C25 C30 C29 117.33(19) . . ?
C33 C31 C32 108.6(3) . . ?
C33 C31 C34 109.4(3) . . ?
C32 C31 C34 107.2(3) . . ?
C33 C31 C27 109.6(2) . . ?
C32 C31 C27 112.2(2) . . ?
C34 C31 C27 109.8(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 122.10(19) . . ?
C36 C35 C29 132.7(2) . . ?
C40 C35 C29 105.24(18) . . ?
C35 C36 C37 120.9(2) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C38 C37 C36 117.0(2) . . ?
C38 C37 C41 123.2(2) . . ?
C36 C37 C41 119.8(2) . . ?
C37 C38 C39 124.3(2) . . ?
C37 C38 H38 117.9 . . ?
C39 C38 H38 117.9 . . ?
C38 C39 C40 118.12(19) . . ?
C38 C39 C45 116.08(19) . . ?
C40 C39 C45 125.44(19) . . ?
N6 C40 C39 129.94(19) . . ?
N6 C40 C35 112.49(18) . . ?
C39 C40 C35 117.46(18) . . ?
C43 C41 C42 110.3(2) . . ?
C43 C41 C44 109.1(3) . . ?
C42 C41 C44 106.4(2) . . ?
C43 C41 C37 108.4(2) . . ?
C42 C41 C37 112.3(2) . . ?
C44 C41 C37 110.3(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N51 C45 C39 126.5(2) . . ?
N51 C45 H45 116.7 . . ?
C39 C45 H45 116.7 . . ?
C45 N51 C52 116.20(18) . . ?
C45 N51 Ba1 129.25(15) . . ?
C52 N51 Ba1 114.48(13) . . ?
C57 C52 C53 121.9(2) . . ?
C57 C52 N51 120.8(2) . . ?
C53 C52 N51 117.1(2) . . ?
C54 C53 C52 118.1(2) . . ?
C54 C53 C58 120.5(3) . . ?
C52 C53 C58 121.4(2) . . ?
C55 C54 C53 120.9(3) . . ?
C55 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
C54 C55 C56 120.2(3) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C55 C56 C57 122.0(3) . . ?
C55 C56 H56 119.0 . . ?
C57 C56 H56 119.0 . . ?
C52 C57 C56 116.7(3) . . ?
C52 C57 C61 121.1(2) . . ?
C56 C57 C61 122.2(2) . . ?
C60 C58 C59 112.8(3) . . ?
C60 C58 C53 112.9(3) . . ?
C59 C58 C53 111.7(3) . . ?
C60 C58 H58 106.3 . . ?
C59 C58 H58 106.3 . . ?
C53 C58 H58 106.3 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57 C61 C63 112.1(3) . . ?
C57 C61 C62 112.6(3) . . ?
C63 C61 C62 109.3(2) . . ?
C57 C61 H61 107.5 . . ?
C63 C61 H61 107.5 . . ?
C62 C61 H61 107.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N71 Si2 C75 116.36(15) . . ?
N71 Si2 C74 113.95(17) . . ?
C75 Si2 C74 108.37(19) . . ?
N71 Si2 Ba1 44.65(8) . . ?
C75 Si2 Ba1 140.18(14) . . ?
C74 Si2 Ba1 111.45(13) . . ?
N71 Si2 H2SI 107.2(13) . . ?
C75 Si2 H2SI 105.9(13) . . ?
C74 Si2 H2SI 104.0(13) . . ?
Ba1 Si2 H2SI 64.6(13) . . ?
Si1B N71 Si2 133.11(15) . . ?
Si1A N71 Si2 133.11(15) . . ?
Si1B N71 Ba1 118.08(12) . . ?
Si1A N71 Ba1 118.08(12) . . ?
Si2 N71 Ba1 108.58(12) . . ?
N71 Si1A C72A 111.94(17) . . ?
N71 Si1A C73A 115.89(16) . . ?
C72A Si1A C73A 102.8(2) . . ?
N71 Si1A Ba1 38.46(8) . . ?
C72A Si1A Ba1 74.69(15) . . ?
C73A Si1A Ba1 136.21(14) . . ?
N71 Si1A HI1A 108.6 . . ?
C72A Si1A HI1A 108.6 . . ?
C73A Si1A HI1A 108.6 . . ?
Ba1 Si1A HI1A 113.5 . . ?
Si1A C72A H72A 109.5 . . ?
Si1A C72A H72B 109.5 . . ?
H72A C72A H72B 109.5 . . ?
Si1A C72A H72C 109.5 . . ?
H72A C72A H72C 109.5 . . ?
H72B C72A H72C 109.5 . . ?
Si1A C73A H73A 109.5 . . ?
Si1A C73A H73B 109.5 . . ?
H73A C73A H73B 109.5 . . ?
Si1A C73A H73C 109.5 . . ?
H73A C73A H73C 109.5 . . ?
H73B C73A H73C 109.5 . . ?
N71 Si1B C72B 110.6(5) . . ?
N71 Si1B C73B 115.89(16) . . ?
C72B Si1B C73B 109.4(5) . . ?
N71 Si1B Ba1 38.46(8) . . ?
C72B Si1B Ba1 113.4(5) . . ?
C73B Si1B Ba1 136.21(14) . . ?
N71 Si1B HI1B 106.8 . . ?
C72B Si1B HI1B 106.8 . . ?
C73B Si1B HI1B 106.8 . . ?
Ba1 Si1B HI1B 69.4 . . ?
Si1B C72B H72D 109.5 . . ?
Si1B C72B H72E 109.5 . . ?
H72D C72B H72E 109.5 . . ?
Si1B C72B H72F 109.5 . . ?
H72D C72B H72F 109.5 . . ?
H72E C72B H72F 109.5 . . ?
Si1B C73B H73D 109.5 . . ?
Si1B C73B H73E 109.5 . . ?
H73D C73B H73E 109.5 . . ?
Si1B C73B H73F 109.5 . . ?
H73D C73B H73F 109.5 . . ?
H73E C73B H73F 109.5 . . ?
Si2 C74 H74A 109.5 . . ?
Si2 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
Si2 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
Si2 C75 H75A 109.5 . . ?
Si2 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
Si2 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 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
C5 O1 C2 C3 30.1(4) . . . . ?
Ba1 O1 C2 C3 -136.0(2) . . . . ?
O1 C2 C3 C4 -13.2(4) . . . . ?
C2 C3 C4 C5 -8.0(4) . . . . ?
C2 O1 C5 C4 -35.7(4) . . . . ?
Ba1 O1 C5 C4 129.0(2) . . . . ?
C3 C4 C5 O1 26.5(4) . . . . ?
C24 N11 C12 C17 -92.2(3) . . . . ?
Ba1 N11 C12 C17 74.7(2) . . . . ?
C24 N11 C12 C13 90.1(3) . . . . ?
Ba1 N11 C12 C13 -103.1(2) . . . . ?
C17 C12 C13 C14 4.4(4) . . . . ?
N11 C12 C13 C14 -177.9(2) . . . . ?
C17 C12 C13 C18 -175.7(2) . . . . ?
N11 C12 C13 C18 2.0(4) . . . . ?
C12 C13 C14 C15 -1.2(4) . . . . ?
C18 C13 C14 C15 178.8(3) . . . . ?
C13 C14 C15 C16 -1.7(5) . . . . ?
C14 C15 C16 C17 1.6(5) . . . . ?
C15 C16 C17 C12 1.4(4) . . . . ?
C15 C16 C17 C21 179.6(3) . . . . ?
C13 C12 C17 C16 -4.5(4) . . . . ?
N11 C12 C17 C16 177.8(2) . . . . ?
C13 C12 C17 C21 177.3(2) . . . . ?
N11 C12 C17 C21 -0.3(3) . . . . ?
C14 C13 C18 C19 72.8(4) . . . . ?
C12 C13 C18 C19 -107.1(3) . . . . ?
C14 C13 C18 C20 -50.6(4) . . . . ?
C12 C13 C18 C20 129.4(3) . . . . ?
C16 C17 C21 C23 -79.8(3) . . . . ?
C12 C17 C21 C23 98.3(3) . . . . ?
C16 C17 C21 C22 44.7(4) . . . . ?
C12 C17 C21 C22 -137.1(3) . . . . ?
C12 N11 C24 C25 176.7(2) . . . . ?
Ba1 N11 C24 C25 12.6(4) . . . . ?
N11 C24 C25 C26 -173.0(2) . . . . ?
N11 C24 C25 C30 7.6(4) . . . . ?
C30 C25 C26 C27 -1.6(4) . . . . ?
C24 C25 C26 C27 178.9(2) . . . . ?
C25 C26 C27 C28 0.3(4) . . . . ?
C25 C26 C27 C31 -179.9(2) . . . . ?
C26 C27 C28 C29 0.1(3) . . . . ?
C31 C27 C28 C29 -179.7(2) . . . . ?
C27 C28 C29 C30 0.9(3) . . . . ?
C27 C28 C29 C35 177.4(2) . . . . ?
C40 N6 C30 C25 178.3(2) . . . . ?
Ba1 N6 C30 C25 -31.3(3) . . . . ?
C40 N6 C30 C29 -0.2(2) . . . . ?
Ba1 N6 C30 C29 150.16(14) . . . . ?
C26 C25 C30 N6 -176.2(2) . . . . ?
C24 C25 C30 N6 3.3(4) . . . . ?
C26 C25 C30 C29 2.3(3) . . . . ?
C24 C25 C30 C29 -178.3(2) . . . . ?
C28 C29 C30 N6 176.7(2) . . . . ?
C35 C29 C30 N6 -0.7(2) . . . . ?
C28 C29 C30 C25 -2.1(3) . . . . ?
C35 C29 C30 C25 -179.45(19) . . . . ?
C28 C27 C31 C33 112.3(3) . . . . ?
C26 C27 C31 C33 -67.4(4) . . . . ?
C28 C27 C31 C32 -8.4(4) . . . . ?
C26 C27 C31 C32 171.8(3) . . . . ?
C28 C27 C31 C34 -127.5(3) . . . . ?
C26 C27 C31 C34 52.8(4) . . . . ?
C28 C29 C35 C36 2.9(4) . . . . ?
C30 C29 C35 C36 179.9(2) . . . . ?
C28 C29 C35 C40 -175.7(2) . . . . ?
C30 C29 C35 C40 1.3(2) . . . . ?
C40 C35 C36 C37 0.3(3) . . . . ?
C29 C35 C36 C37 -178.2(2) . . . . ?
C35 C36 C37 C38 3.3(3) . . . . ?
C35 C36 C37 C41 -176.1(2) . . . . ?
C36 C37 C38 C39 -3.7(3) . . . . ?
C41 C37 C38 C39 175.7(2) . . . . ?
C37 C38 C39 C40 0.3(3) . . . . ?
C37 C38 C39 C45 173.7(2) . . . . ?
C30 N6 C40 C39 -175.0(2) . . . . ?
Ba1 N6 C40 C39 33.8(3) . . . . ?
C30 N6 C40 C35 1.1(2) . . . . ?
Ba1 N6 C40 C35 -150.04(14) . . . . ?
C38 C39 C40 N6 179.4(2) . . . . ?
C45 C39 C40 N6 6.6(4) . . . . ?
C38 C39 C40 C35 3.4(3) . . . . ?
C45 C39 C40 C35 -169.4(2) . . . . ?
C36 C35 C40 N6 179.6(2) . . . . ?
C29 C35 C40 N6 -1.6(2) . . . . ?
C36 C35 C40 C39 -3.7(3) . . . . ?
C29 C35 C40 C39 175.09(18) . . . . ?
C38 C37 C41 C43 -114.7(3) . . . . ?
C36 C37 C41 C43 64.6(3) . . . . ?
C38 C37 C41 C42 7.4(4) . . . . ?
C36 C37 C41 C42 -173.3(2) . . . . ?
C38 C37 C41 C44 125.9(3) . . . . ?
C36 C37 C41 C44 -54.8(3) . . . . ?
C38 C39 C45 N51 169.0(2) . . . . ?
C40 C39 C45 N51 -18.1(4) . . . . ?
C39 C45 N51 C52 169.5(2) . . . . ?
C39 C45 N51 Ba1 -13.9(3) . . . . ?
C45 N51 C52 C57 94.7(3) . . . . ?
Ba1 N51 C52 C57 -82.4(2) . . . . ?
C45 N51 C52 C53 -89.4(3) . . . . ?
Ba1 N51 C52 C53 93.4(2) . . . . ?
C57 C52 C53 C54 -3.7(4) . . . . ?
N51 C52 C53 C54 -179.5(2) . . . . ?
C57 C52 C53 C58 176.3(2) . . . . ?
N51 C52 C53 C58 0.5(3) . . . . ?
C52 C53 C54 C55 1.7(4) . . . . ?
C58 C53 C54 C55 -178.2(3) . . . . ?
C53 C54 C55 C56 0.8(5) . . . . ?
C54 C55 C56 C57 -1.5(5) . . . . ?
C53 C52 C57 C56 3.0(4) . . . . ?
N51 C52 C57 C56 178.6(2) . . . . ?
C53 C52 C57 C61 -177.2(2) . . . . ?
N51 C52 C57 C61 -1.5(3) . . . . ?
C55 C56 C57 C52 -0.4(4) . . . . ?
C55 C56 C57 C61 179.8(3) . . . . ?
C54 C53 C58 C60 43.6(4) . . . . ?
C52 C53 C58 C60 -136.4(3) . . . . ?
C54 C53 C58 C59 -84.8(3) . . . . ?
C52 C53 C58 C59 95.3(3) . . . . ?
C52 C57 C61 C63 -88.4(3) . . . . ?
C56 C57 C61 C63 91.5(3) . . . . ?
C52 C57 C61 C62 147.8(3) . . . . ?
C56 C57 C61 C62 -32.4(4) . . . . ?
C75 Si2 N71 Si1B -49.8(3) . . . . ?
C74 Si2 N71 Si1B 77.5(3) . . . . ?
Ba1 Si2 N71 Si1B 174.3(3) . . . . ?
C75 Si2 N71 Si1A -49.8(3) . . . . ?
C74 Si2 N71 Si1A 77.5(3) . . . . ?
Ba1 Si2 N71 Si1A 174.3(3) . . . . ?
C75 Si2 N71 Ba1 135.89(17) . . . . ?
C74 Si2 N71 Ba1 -96.88(17) . . . . ?
Si2 N71 Si1A C72A 170.8(2) . . . . ?
Ba1 N71 Si1A C72A -15.3(2) . . . . ?
Si2 N71 Si1A C73A 53.3(3) . . . . ?
Ba1 N71 Si1A C73A -132.76(17) . . . . ?
Si2 N71 Si1A Ba1 -173.9(3) . . . . ?
Si2 N71 Si1B C72B -71.9(5) . . . . ?
Ba1 N71 Si1B C72B 102.0(5) . . . . ?
Si2 N71 Si1B C73B 53.3(3) . . . . ?
Ba1 N71 Si1B C73B -132.76(17) . . . . ?
Si2 N71 Si1B Ba1 -173.9(3) . . . . ?

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

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


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

data_PC06
_database_code_depnum_ccdc_archive 'CCDC 2001225'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2020-07-29 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 18 juin 2018                                             #
#------------------------------------------------------------------------------#


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C52 H76 Ca N4 Si2, 0.25[C6 H14]'
_chemical_formula_sum            'C53.5 H79.5 Ca N4 Si2'
_chemical_formula_weight         874.99
_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                   15.3319(12)
_cell_length_b                   23.6745(16)
_cell_length_c                   16.1784(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.631(3)
_cell_angle_gamma                90
_cell_volume                     5805.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9926
_cell_measurement_theta_min      2.4236
_cell_measurement_theta_max      27.5324
_cell_measurement_wavelength     0.71073


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

_diffrn_orient_matrix_UB_11      -0.0596723
_diffrn_orient_matrix_UB_21      -0.0275293
_diffrn_orient_matrix_UB_31      -0.0057861
_diffrn_orient_matrix_UB_12      0.0145012
_diffrn_orient_matrix_UB_22      -0.0249497
_diffrn_orient_matrix_UB_32      -0.0308449
_diffrn_orient_matrix_UB_13      0.0071469
_diffrn_orient_matrix_UB_23      -0.0466036
_diffrn_orient_matrix_UB_33      0.0410564


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

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.001
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1906
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.183
_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  0.814
_exptl_absorpt_correction_T_max  0.982

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

# Software                   : BIS V6.2.1/2016-03-01                           #
# Number of scans            :  2                                              #
# Total length of scans  [*] :   180.00 (deg.)                                 #
# Total number of frames     :      180                                        #
#                                                                              #
# Option                     : shutterless mode                                #
#                                                                              #
#     Scan Time(s)  Width  DX (mm)  Frames  Theta  Omega    Phi    Chi   T(K)  #
#                                                                              #
#  2 Phi     120.0   1.00     34.0     180   0.27 270.94 276.00  23.00 150.00  #
#  3 Phi      10.0   1.00     34.0       0   0.00 360.00   0.00  54.74 150.00  #
#                                                                              #
#  Total exposition time :      6 h   0.0 min.                                 #
#..............................................................................#

_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_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0479
_diffrn_reflns_av_r_equivalents  0.0543
_diffrn_reflns_number            55288
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.424
_diffrn_reflns_theta_max         27.570
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_reflns_number_total             13379
_reflns_number_gt                10381
_reflns_threshold_expression     >2sigma(I)

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

;

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

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-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)+(0.0564P)²+3.2571P] 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         13379
_refine_ls_number_parameters     533
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1310
_refine_ls_wR_factor_gt          0.1186
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.053

#------------------------------------------------------------------------------#
#               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'
Ca Ca 0.2262 0.3064 '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
Ca1 Ca 0.18970(2) 0.61989(2) 0.70580(2) 0.02016(8) Uani 1 1 d . . . . .
Si1 Si 0.08080(4) 0.62012(2) 0.88201(3) 0.03013(12) Uani 1 1 d . . . . .
Si2 Si 0.02574(3) 0.54263(2) 0.73155(3) 0.02480(11) Uani 1 1 d . . . . .
N1 N 0.09007(10) 0.59074(6) 0.78829(9) 0.0262(3) Uani 1 1 d . . . . .
C2 C 0.19372(16) 0.64166(9) 0.93506(14) 0.0472(5) Uani 1 1 d . . . . .
H2A H 0.188968 0.658717 0.989396 0.071 Uiso 1 1 calc R U . . .
H2B H 0.231909 0.608312 0.943297 0.071 Uiso 1 1 calc R U . . .
H2C H 0.219036 0.669155 0.900089 0.071 Uiso 1 1 calc R U . . .
C3 C 0.01187(15) 0.68566(9) 0.87333(14) 0.0437(5) Uani 1 1 d . . . . .
H3A H 0.009003 0.700606 0.929348 0.066 Uiso 1 1 calc R U . . .
H3B H 0.038315 0.713991 0.840528 0.066 Uiso 1 1 calc R U . . .
H3C H -0.047809 0.676722 0.845573 0.066 Uiso 1 1 calc R U . . .
C4 C 0.0295(2) 0.57342(10) 0.95545(15) 0.0577(7) Uani 1 1 d . . . . .
H4A H 0.026807 0.593736 1.007775 0.087 Uiso 1 1 calc R U . . .
H4B H -0.030265 0.562945 0.929692 0.087 Uiso 1 1 calc R U . . .
H4C H 0.065251 0.539222 0.967160 0.087 Uiso 1 1 calc R U . . .
C5 C -0.09279(13) 0.56304(9) 0.70289(15) 0.0434(5) Uani 1 1 d . . . . .
H5A H -0.124788 0.532653 0.670169 0.065 Uiso 1 1 calc R U . . .
H5B H -0.118765 0.569375 0.753882 0.065 Uiso 1 1 calc R U . . .
H5C H -0.096923 0.597779 0.669591 0.065 Uiso 1 1 calc R U . . .
C6 C 0.02758(15) 0.46940(8) 0.77619(13) 0.0416(5) Uani 1 1 d . . . . .
H6A H -0.011830 0.444977 0.738506 0.062 Uiso 1 1 calc R U . . .
H6B H 0.087792 0.454405 0.782371 0.062 Uiso 1 1 calc R U . . .
H6C H 0.007745 0.470562 0.830993 0.062 Uiso 1 1 calc R U . . .
C7 C 0.06873(13) 0.53440(8) 0.62774(11) 0.0330(4) Uani 1 1 d . . . . .
H7A H 0.032659 0.506612 0.593059 0.050 Uiso 1 1 calc R U . . .
H7B H 0.065514 0.570849 0.598716 0.050 Uiso 1 1 calc R U . . .
H7C H 0.130148 0.521515 0.638003 0.050 Uiso 1 1 calc R U . . .
N8 N 0.30643(9) 0.68450(5) 0.72725(8) 0.0204(3) Uani 1 1 d . . . . .
C19 C 0.19288(18) 0.69456(11) 0.4309(2) 0.0635(7) Uani 1 1 d . . . . .
H19A H 0.251596 0.682578 0.420961 0.095 Uiso 1 1 calc R U . . .
H19B H 0.156144 0.702912 0.377368 0.095 Uiso 1 1 calc R U . . .
H19C H 0.198233 0.728509 0.465978 0.095 Uiso 1 1 calc R U . . .
N11 N 0.12520(8) 0.70432(5) 0.62448(8) 0.0207(3) Uani 1 1 d . . . . .
C12 C 0.04790(11) 0.69583(7) 0.56294(10) 0.0234(3) Uani 1 1 d . . . . .
C13 C 0.05950(12) 0.66529(7) 0.49102(11) 0.0305(4) Uani 1 1 d . . . . .
C14 C -0.01416(15) 0.65503(9) 0.43123(13) 0.0422(5) Uani 1 1 d . . . . .
H14 H -0.007902 0.634171 0.382299 0.051 Uiso 1 1 calc R U . . .
C15 C -0.09640(15) 0.67503(10) 0.44262(15) 0.0497(6) Uani 1 1 d . . . . .
H15 H -0.146147 0.667686 0.401479 0.060 Uiso 1 1 calc R U . . .
C16 C -0.10666(13) 0.70525(10) 0.51257(14) 0.0431(5) Uani 1 1 d . . . . .
H16 H -0.163635 0.718667 0.519070 0.052 Uiso 1 1 calc R U . . .
C17 C -0.03521(11) 0.71687(8) 0.57477(12) 0.0297(4) Uani 1 1 d . . . . .
C18 C 0.15060(13) 0.64768(8) 0.47491(12) 0.0363(4) Uani 1 1 d . . . . .
H18 H 0.187741 0.641880 0.530570 0.044 Uiso 1 1 calc R U . . .
C20 C 0.15132(19) 0.59258(10) 0.42664(16) 0.0575(6) Uani 1 1 d . . . . .
H20A H 0.123797 0.562752 0.455868 0.086 Uiso 1 1 calc R U . . .
H20B H 0.118285 0.597463 0.370361 0.086 Uiso 1 1 calc R U . . .
H20C H 0.212344 0.582039 0.422579 0.086 Uiso 1 1 calc R U . . .
C21 C -0.05027(12) 0.75281(8) 0.64947(13) 0.0360(4) Uani 1 1 d . . . . .
H21 H 0.002730 0.749158 0.693419 0.043 Uiso 1 1 calc R U . . .
C22 C -0.13131(15) 0.73397(11) 0.68732(17) 0.0530(6) Uani 1 1 d . . . . .
H22A H -0.138210 0.758256 0.734963 0.080 Uiso 1 1 calc R U . . .
H22B H -0.184010 0.736878 0.644995 0.080 Uiso 1 1 calc R U . . .
H22C H -0.123567 0.694712 0.706224 0.080 Uiso 1 1 calc R U . . .
C23 C -0.06176(16) 0.81541(9) 0.62571(17) 0.0514(6) Uani 1 1 d . . . . .
H23A H -0.071303 0.837333 0.674954 0.077 Uiso 1 1 calc R U . . .
H23B H -0.008569 0.829073 0.605239 0.077 Uiso 1 1 calc R U . . .
H23C H -0.112740 0.819811 0.581769 0.077 Uiso 1 1 calc R U . . .
N31 N 0.31836(9) 0.55297(5) 0.73140(8) 0.0224(3) Uani 1 1 d . . . . .
C32 C 0.30440(11) 0.49222(6) 0.73240(10) 0.0233(3) Uani 1 1 d . . . . .
C33 C 0.29993(11) 0.46137(7) 0.65815(11) 0.0277(4) Uani 1 1 d . . . . .
C34 C 0.29193(15) 0.40286(8) 0.66288(13) 0.0404(5) Uani 1 1 d . . . . .
H34 H 0.290484 0.380870 0.613583 0.049 Uiso 1 1 calc R U . . .
C35 C 0.28608(18) 0.37630(8) 0.73753(14) 0.0499(6) Uani 1 1 d . . . . .
H35 H 0.280578 0.336363 0.739272 0.060 Uiso 1 1 calc R U . . .
C36 C 0.28819(16) 0.40734(8) 0.80944(13) 0.0431(5) Uani 1 1 d . . . . .
H36 H 0.283061 0.388632 0.860439 0.052 Uiso 1 1 calc R U . . .
C37 C 0.29774(12) 0.46600(7) 0.80884(11) 0.0294(4) Uani 1 1 d . . . . .
C38 C 0.30846(12) 0.48939(8) 0.57547(11) 0.0320(4) Uani 1 1 d . . . . .
H38 H 0.288360 0.529423 0.578456 0.038 Uiso 1 1 calc R U . . .
C39 C 0.40484(16) 0.49042(13) 0.56139(16) 0.0583(7) Uani 1 1 d . . . . .
H39A H 0.409108 0.508642 0.507754 0.087 Uiso 1 1 calc R U . . .
H39B H 0.440055 0.511615 0.606628 0.087 Uiso 1 1 calc R U . . .
H39C H 0.427151 0.451652 0.560758 0.087 Uiso 1 1 calc R U . . .
C40 C 0.25142(16) 0.46146(10) 0.50095(13) 0.0444(5) Uani 1 1 d . . . . .
H40A H 0.259547 0.481228 0.449434 0.067 Uiso 1 1 calc R U . . .
H40B H 0.268916 0.421841 0.497191 0.067 Uiso 1 1 calc R U . . .
H40C H 0.189253 0.463418 0.508486 0.067 Uiso 1 1 calc R U . . .
C41 C 0.30437(14) 0.49843(8) 0.89034(11) 0.0362(4) Uani 1 1 d . . . . .
H41 H 0.297156 0.539454 0.876225 0.043 Uiso 1 1 calc R U . . .
C42 C 0.23196(15) 0.48222(10) 0.94071(13) 0.0448(5) Uani 1 1 d . . . . .
H42A H 0.238786 0.504130 0.992677 0.067 Uiso 1 1 calc R U . . .
H42B H 0.174220 0.490252 0.907911 0.067 Uiso 1 1 calc R U . . .
H42C H 0.236232 0.441832 0.953994 0.067 Uiso 1 1 calc R U . . .
C43 C 0.39547(16) 0.49068(12) 0.94230(14) 0.0519(6) Uani 1 1 d . . . . .
H43A H 0.398433 0.511924 0.994635 0.078 Uiso 1 1 calc R U . . .
H43B H 0.405564 0.450504 0.954882 0.078 Uiso 1 1 calc R U . . .
H43C H 0.440803 0.504630 0.910689 0.078 Uiso 1 1 calc R U . . .
C51 C 0.15113(10) 0.75582(7) 0.63462(10) 0.0228(3) Uani 1 1 d . . . . .
H51 H 0.114304 0.783530 0.604615 0.027 Uiso 1 1 calc R U . . .
C52 C 0.22978(10) 0.77657(6) 0.68635(10) 0.0207(3) Uani 1 1 d . . . . .
C53 C 0.29999(10) 0.74264(6) 0.72443(10) 0.0194(3) Uani 1 1 d . . . . .
C54 C 0.37982(10) 0.76965(7) 0.76008(10) 0.0220(3) Uani 1 1 d . . . . .
C55 C 0.38789(11) 0.82803(7) 0.76203(10) 0.0242(3) Uani 1 1 d . . . . .
H55 H 0.441761 0.844785 0.787006 0.029 Uiso 1 1 calc R U . . .
C56 C 0.31773(11) 0.86242(7) 0.72770(10) 0.0231(3) Uani 1 1 d . . . . .
C57 C 0.24099(11) 0.83559(7) 0.68957(10) 0.0231(3) Uani 1 1 d . . . . .
H57 H 0.193527 0.858539 0.664299 0.028 Uiso 1 1 calc R U . . .
C58 C 0.32871(12) 0.92694(7) 0.72667(12) 0.0289(4) Uani 1 1 d . . . . .
C59 C 0.36471(19) 0.94827(9) 0.81444(15) 0.0532(6) Uani 1 1 d . . . . .
H59A H 0.323109 0.938800 0.852767 0.080 Uiso 1 1 calc R U . . .
H59B H 0.421739 0.930342 0.833753 0.080 Uiso 1 1 calc R U . . .
H59C H 0.372342 0.989344 0.813011 0.080 Uiso 1 1 calc R U . . .
C60 C 0.39395(18) 0.94197(9) 0.66809(17) 0.0544(6) Uani 1 1 d . . . . .
H60A H 0.450256 0.922949 0.686652 0.082 Uiso 1 1 calc R U . . .
H60B H 0.370531 0.929706 0.611226 0.082 Uiso 1 1 calc R U . . .
H60C H 0.403130 0.982941 0.668618 0.082 Uiso 1 1 calc R U . . .
C61 C 0.24127(15) 0.95666(8) 0.69744(19) 0.0559(7) Uani 1 1 d . . . . .
H61A H 0.198991 0.947087 0.735056 0.084 Uiso 1 1 calc R U . . .
H61B H 0.250615 0.997621 0.697937 0.084 Uiso 1 1 calc R U . . .
H61C H 0.218017 0.944386 0.640544 0.084 Uiso 1 1 calc R U . . .
C71 C 0.39908(11) 0.56641(7) 0.75795(11) 0.0245(3) Uani 1 1 d . . . . .
H71 H 0.439047 0.535663 0.768162 0.029 Uiso 1 1 calc R U . . .
C72 C 0.43726(11) 0.62189(7) 0.77435(11) 0.0250(3) Uani 1 1 d . . . . .
C73 C 0.52768(11) 0.62309(7) 0.80620(12) 0.0296(4) Uani 1 1 d . . . . .
H73 H 0.557949 0.588053 0.814371 0.036 Uiso 1 1 calc R U . . .
C74 C 0.57593(11) 0.67252(7) 0.82662(12) 0.0302(4) Uani 1 1 d . . . . .
C75 C 0.53047(11) 0.72363(7) 0.81537(11) 0.0276(4) Uani 1 1 d . . . . .
H75 H 0.560849 0.758072 0.829541 0.033 Uiso 1 1 calc R U . . .
C76 C 0.44124(11) 0.72458(7) 0.78367(11) 0.0237(3) Uani 1 1 d . . . . .
C77 C 0.39256(10) 0.67416(6) 0.76181(10) 0.0212(3) Uani 1 1 d . . . . .
C78 C 0.67493(12) 0.66976(8) 0.85999(17) 0.0474(6) Uani 1 1 d . . . . .
C79 C 0.72098(14) 0.72394(10) 0.8510(2) 0.0604(7) Uani 1 1 d . . . . .
H79A H 0.695194 0.742359 0.798764 0.091 Uiso 1 1 calc R U . . .
H79B H 0.714465 0.748614 0.898329 0.091 Uiso 1 1 calc R U . . .
H79C H 0.783732 0.716677 0.849967 0.091 Uiso 1 1 calc R U . . .
C80A C 0.6822(3) 0.6743(2) 0.9652(3) 0.0546(6) Uani 0.531(3) 1 d . . P A 1
H80A H 0.653605 0.709112 0.979977 0.082 Uiso 0.531(3) 1 calc R U P A 1
H80B H 0.652808 0.641655 0.986178 0.082 Uiso 0.531(3) 1 calc R U P A 1
H80C H 0.744440 0.674699 0.990516 0.082 Uiso 0.531(3) 1 calc R U P A 1
C81A C 0.7189(3) 0.6176(2) 0.8483(3) 0.0546(6) Uani 0.531(3) 1 d . . P A 1
H81A H 0.679848 0.585933 0.856377 0.082 Uiso 0.531(3) 1 calc R U P A 1
H81B H 0.733928 0.616232 0.791601 0.082 Uiso 0.531(3) 1 calc R U P A 1
H81C H 0.772909 0.614960 0.889054 0.082 Uiso 0.531(3) 1 calc R U P A 1
C80B C 0.6948(3) 0.6326(2) 0.9272(4) 0.0546(6) Uani 0.469(3) 1 d . . P A 2
H80D H 0.655347 0.599894 0.918839 0.082 Uiso 0.469(3) 1 calc R U P A 2
H80E H 0.756102 0.620016 0.930733 0.082 Uiso 0.469(3) 1 calc R U P A 2
H80F H 0.686835 0.651952 0.979095 0.082 Uiso 0.469(3) 1 calc R U P A 2
C81B C 0.7179(3) 0.6382(2) 0.7791(4) 0.0546(6) Uani 0.469(3) 1 d . . P A 2
H81D H 0.706356 0.662093 0.729226 0.082 Uiso 0.469(3) 1 calc R U P A 2
H81E H 0.781667 0.633290 0.794975 0.082 Uiso 0.469(3) 1 calc R U P A 2
H81F H 0.690073 0.601230 0.767155 0.082 Uiso 0.469(3) 1 calc R U P A 2



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 N1 2.2808(14) . ?
Ca1 N8 2.3403(13) . ?
Ca1 N11 2.5128(13) . ?
Ca1 N31 2.5154(14) . ?
Ca1 Si2 3.1862(6) . ?
Ca1 Si1 3.5132(6) . ?
Si1 N1 1.6933(15) . ?
Si1 C3 1.871(2) . ?
Si1 C4 1.880(2) . ?
Si1 C2 1.884(2) . ?
Si2 N1 1.6855(15) . ?
Si2 C5 1.870(2) . ?
Si2 C6 1.877(2) . ?
Si2 C7 1.9040(19) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
N8 C77 1.376(2) . ?
N8 C53 1.3802(19) . ?
C19 C18 1.516(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
N11 C51 1.285(2) . ?
N11 C12 1.443(2) . ?
C12 C13 1.404(2) . ?
C12 C17 1.408(2) . ?
C13 C14 1.394(3) . ?
C13 C18 1.517(3) . ?
C14 C15 1.385(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.368(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.399(3) . ?
C16 H16 0.9500 . ?
C17 C21 1.524(3) . ?
C18 C20 1.521(3) . ?
C18 H18 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.532(3) . ?
C21 C23 1.535(3) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
N31 C71 1.288(2) . ?
N31 C32 1.4545(19) . ?
C32 C33 1.399(2) . ?
C32 C37 1.401(2) . ?
C33 C34 1.394(2) . ?
C33 C38 1.516(3) . ?
C34 C35 1.376(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.372(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.397(2) . ?
C36 H36 0.9500 . ?
C37 C41 1.516(2) . ?
C38 C39 1.529(3) . ?
C38 C40 1.529(3) . ?
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 1.522(3) . ?
C41 C43 1.529(3) . ?
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 . ?
C51 C52 1.447(2) . ?
C51 H51 0.9500 . ?
C52 C57 1.408(2) . ?
C52 C53 1.409(2) . ?
C53 C54 1.424(2) . ?
C54 C55 1.388(2) . ?
C54 C76 1.436(2) . ?
C55 C56 1.396(2) . ?
C55 H55 0.9500 . ?
C56 C57 1.397(2) . ?
C56 C58 1.537(2) . ?
C57 H57 0.9500 . ?
C58 C60 1.520(3) . ?
C58 C61 1.525(3) . ?
C58 C59 1.530(3) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C71 C72 1.446(2) . ?
C71 H71 0.9500 . ?
C72 C73 1.405(2) . ?
C72 C77 1.414(2) . ?
C73 C74 1.397(2) . ?
C73 H73 0.9500 . ?
C74 C75 1.395(2) . ?
C74 C78 1.534(2) . ?
C75 C76 1.387(2) . ?
C75 H75 0.9500 . ?
C76 C77 1.424(2) . ?
C78 C80B 1.395(6) . ?
C78 C81A 1.433(5) . ?
C78 C79 1.482(3) . ?
C78 C80A 1.693(6) . ?
C78 C81B 1.721(6) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80A H80A 0.9800 . ?
C80A H80B 0.9800 . ?
C80A H80C 0.9800 . ?
C81A H81A 0.9800 . ?
C81A H81B 0.9800 . ?
C81A H81C 0.9800 . ?
C80B H80D 0.9800 . ?
C80B H80E 0.9800 . ?
C80B H80F 0.9800 . ?
C81B H81D 0.9800 . ?
C81B H81E 0.9800 . ?
C81B H81F 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
N1 Ca1 N8 132.49(5) . . ?
N1 Ca1 N11 107.55(5) . . ?
N8 Ca1 N11 77.87(4) . . ?
N1 Ca1 N31 106.89(5) . . ?
N8 Ca1 N31 79.86(4) . . ?
N11 Ca1 N31 145.54(5) . . ?
N1 Ca1 Si2 30.58(4) . . ?
N8 Ca1 Si2 163.06(4) . . ?
N11 Ca1 Si2 105.60(3) . . ?
N31 Ca1 Si2 103.39(3) . . ?
N1 Ca1 Si1 23.67(4) . . ?
N8 Ca1 Si1 108.95(4) . . ?
N11 Ca1 Si1 103.06(3) . . ?
N31 Ca1 Si1 108.89(3) . . ?
Si2 Ca1 Si1 54.160(13) . . ?
N1 Si1 C3 113.32(9) . . ?
N1 Si1 C4 115.07(9) . . ?
C3 Si1 C4 104.48(11) . . ?
N1 Si1 C2 108.92(9) . . ?
C3 Si1 C2 106.25(10) . . ?
C4 Si1 C2 108.32(12) . . ?
N1 Si1 Ca1 32.74(5) . . ?
C3 Si1 Ca1 105.80(7) . . ?
C4 Si1 Ca1 143.79(7) . . ?
C2 Si1 Ca1 81.60(8) . . ?
N1 Si2 C5 115.33(9) . . ?
N1 Si2 C6 116.16(8) . . ?
C5 Si2 C6 106.97(10) . . ?
N1 Si2 C7 107.33(8) . . ?
C5 Si2 C7 105.06(10) . . ?
C6 Si2 C7 104.94(9) . . ?
N1 Si2 Ca1 43.50(5) . . ?
C5 Si2 Ca1 125.14(7) . . ?
C6 Si2 Ca1 127.88(7) . . ?
C7 Si2 Ca1 63.84(6) . . ?
Si2 N1 Si1 130.11(9) . . ?
Si2 N1 Ca1 105.92(7) . . ?
Si1 N1 Ca1 123.59(7) . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 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 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C77 N8 C53 104.50(12) . . ?
C77 N8 Ca1 127.57(10) . . ?
C53 N8 Ca1 126.69(10) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C51 N11 C12 115.25(13) . . ?
C51 N11 Ca1 126.72(11) . . ?
C12 N11 Ca1 117.93(9) . . ?
C13 C12 C17 121.66(16) . . ?
C13 C12 N11 116.77(15) . . ?
C17 C12 N11 121.57(15) . . ?
C14 C13 C12 118.35(18) . . ?
C14 C13 C18 120.26(18) . . ?
C12 C13 C18 121.22(16) . . ?
C15 C14 C13 120.5(2) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 120.60(19) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 121.5(2) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C16 C17 C12 117.36(18) . . ?
C16 C17 C21 118.99(17) . . ?
C12 C17 C21 123.61(16) . . ?
C19 C18 C13 110.43(17) . . ?
C19 C18 C20 110.50(19) . . ?
C13 C18 C20 113.67(18) . . ?
C19 C18 H18 107.3 . . ?
C13 C18 H18 107.3 . . ?
C20 C18 H18 107.3 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 C22 112.53(18) . . ?
C17 C21 C23 111.47(17) . . ?
C22 C21 C23 108.17(17) . . ?
C17 C21 H21 108.2 . . ?
C22 C21 H21 108.2 . . ?
C23 C21 H21 108.2 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C71 N31 C32 112.11(13) . . ?
C71 N31 Ca1 126.15(10) . . ?
C32 N31 Ca1 120.76(10) . . ?
C33 C32 C37 121.74(15) . . ?
C33 C32 N31 119.68(15) . . ?
C37 C32 N31 118.57(14) . . ?
C34 C33 C32 117.72(17) . . ?
C34 C33 C38 120.21(16) . . ?
C32 C33 C38 121.98(15) . . ?
C35 C34 C33 121.35(18) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C36 C35 C34 120.18(18) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 121.04(19) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C36 C37 C32 117.93(16) . . ?
C36 C37 C41 119.40(17) . . ?
C32 C37 C41 122.62(15) . . ?
C33 C38 C39 110.59(17) . . ?
C33 C38 C40 113.05(16) . . ?
C39 C38 C40 109.91(17) . . ?
C33 C38 H38 107.7 . . ?
C39 C38 H38 107.7 . . ?
C40 C38 H38 107.7 . . ?
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 112.27(17) . . ?
C37 C41 C43 110.72(17) . . ?
C42 C41 C43 110.78(17) . . ?
C37 C41 H41 107.6 . . ?
C42 C41 H41 107.6 . . ?
C43 C41 H41 107.6 . . ?
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 . . ?
N11 C51 C52 127.66(15) . . ?
N11 C51 H51 116.2 . . ?
C52 C51 H51 116.2 . . ?
C57 C52 C53 117.95(14) . . ?
C57 C52 C51 116.42(14) . . ?
C53 C52 C51 125.11(14) . . ?
N8 C53 C52 129.00(14) . . ?
N8 C53 C54 112.43(13) . . ?
C52 C53 C54 118.35(14) . . ?
C55 C54 C53 121.66(15) . . ?
C55 C54 C76 132.94(15) . . ?
C53 C54 C76 105.27(13) . . ?
C54 C55 C56 120.73(15) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 H55 119.6 . . ?
C55 C56 C57 117.27(14) . . ?
C55 C56 C58 120.31(15) . . ?
C57 C56 C58 122.25(15) . . ?
C56 C57 C52 123.91(15) . . ?
C56 C57 H57 118.0 . . ?
C52 C57 H57 118.0 . . ?
C60 C58 C61 109.20(19) . . ?
C60 C58 C59 108.78(19) . . ?
C61 C58 C59 108.26(18) . . ?
C60 C58 C56 108.83(15) . . ?
C61 C58 C56 111.67(15) . . ?
C59 C58 C56 110.04(15) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N31 C71 C72 128.91(15) . . ?
N31 C71 H71 115.5 . . ?
C72 C71 H71 115.5 . . ?
C73 C72 C77 117.73(14) . . ?
C73 C72 C71 115.82(14) . . ?
C77 C72 C71 126.45(15) . . ?
C74 C73 C72 124.19(15) . . ?
C74 C73 H73 117.9 . . ?
C72 C73 H73 117.9 . . ?
C75 C74 C73 117.33(15) . . ?
C75 C74 C78 122.11(16) . . ?
C73 C74 C78 120.56(16) . . ?
C76 C75 C74 120.55(15) . . ?
C76 C75 H75 119.7 . . ?
C74 C75 H75 119.7 . . ?
C75 C76 C77 121.95(15) . . ?
C75 C76 C54 132.94(15) . . ?
C77 C76 C54 104.98(13) . . ?
N8 C77 C72 128.94(14) . . ?
N8 C77 C76 112.77(13) . . ?
C72 C77 C76 118.24(14) . . ?
C80B C78 C79 124.8(3) . . ?
C81A C78 C79 119.5(3) . . ?
C80B C78 C74 112.9(2) . . ?
C81A C78 C74 116.8(2) . . ?
C79 C78 C74 112.92(16) . . ?
C81A C78 C80A 103.0(3) . . ?
C79 C78 C80A 94.8(2) . . ?
C74 C78 C80A 105.3(2) . . ?
C80B C78 C81B 104.8(3) . . ?
C79 C78 C81B 93.4(3) . . ?
C74 C78 C81B 102.8(2) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80A H80A 109.5 . . ?
C78 C80A H80B 109.5 . . ?
H80A C80A H80B 109.5 . . ?
C78 C80A H80C 109.5 . . ?
H80A C80A H80C 109.5 . . ?
H80B C80A H80C 109.5 . . ?
C78 C81A H81A 109.5 . . ?
C78 C81A H81B 109.5 . . ?
H81A C81A H81B 109.5 . . ?
C78 C81A H81C 109.5 . . ?
H81A C81A H81C 109.5 . . ?
H81B C81A H81C 109.5 . . ?
C78 C80B H80D 109.5 . . ?
C78 C80B H80E 109.5 . . ?
H80D C80B H80E 109.5 . . ?
C78 C80B H80F 109.5 . . ?
H80D C80B H80F 109.5 . . ?
H80E C80B H80F 109.5 . . ?
C78 C81B H81D 109.5 . . ?
C78 C81B H81E 109.5 . . ?
H81D C81B H81E 109.5 . . ?
C78 C81B H81F 109.5 . . ?
H81D C81B H81F 109.5 . . ?
H81E C81B H81F 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
C5 Si2 N1 Si1 57.76(15) . . . . ?
C6 Si2 N1 Si1 -68.57(15) . . . . ?
C7 Si2 N1 Si1 174.42(11) . . . . ?
Ca1 Si2 N1 Si1 172.99(16) . . . . ?
C5 Si2 N1 Ca1 -115.24(10) . . . . ?
C6 Si2 N1 Ca1 118.44(10) . . . . ?
C7 Si2 N1 Ca1 1.43(10) . . . . ?
C3 Si1 N1 Si2 -88.92(14) . . . . ?
C4 Si1 N1 Si2 31.23(17) . . . . ?
C2 Si1 N1 Si2 153.05(12) . . . . ?
Ca1 Si1 N1 Si2 -171.90(19) . . . . ?
C3 Si1 N1 Ca1 82.98(12) . . . . ?
C4 Si1 N1 Ca1 -156.86(12) . . . . ?
C2 Si1 N1 Ca1 -35.05(12) . . . . ?
C51 N11 C12 C13 113.90(17) . . . . ?
Ca1 N11 C12 C13 -69.55(16) . . . . ?
C51 N11 C12 C17 -66.5(2) . . . . ?
Ca1 N11 C12 C17 110.06(15) . . . . ?
C17 C12 C13 C14 -1.2(3) . . . . ?
N11 C12 C13 C14 178.39(16) . . . . ?
C17 C12 C13 C18 174.03(16) . . . . ?
N11 C12 C13 C18 -6.4(2) . . . . ?
C12 C13 C14 C15 0.5(3) . . . . ?
C18 C13 C14 C15 -174.77(19) . . . . ?
C13 C14 C15 C16 0.2(3) . . . . ?
C14 C15 C16 C17 -0.2(3) . . . . ?
C15 C16 C17 C12 -0.5(3) . . . . ?
C15 C16 C17 C21 177.51(19) . . . . ?
C13 C12 C17 C16 1.2(3) . . . . ?
N11 C12 C17 C16 -178.41(16) . . . . ?
C13 C12 C17 C21 -176.70(16) . . . . ?
N11 C12 C17 C21 3.7(3) . . . . ?
C14 C13 C18 C19 88.9(2) . . . . ?
C12 C13 C18 C19 -86.2(2) . . . . ?
C14 C13 C18 C20 -35.9(3) . . . . ?
C12 C13 C18 C20 148.91(18) . . . . ?
C16 C17 C21 C22 47.1(2) . . . . ?
C12 C17 C21 C22 -135.04(19) . . . . ?
C16 C17 C21 C23 -74.6(2) . . . . ?
C12 C17 C21 C23 103.2(2) . . . . ?
C71 N31 C32 C33 -100.73(18) . . . . ?
Ca1 N31 C32 C33 89.86(17) . . . . ?
C71 N31 C32 C37 77.9(2) . . . . ?
Ca1 N31 C32 C37 -91.56(16) . . . . ?
C37 C32 C33 C34 -2.4(3) . . . . ?
N31 C32 C33 C34 176.13(17) . . . . ?
C37 C32 C33 C38 -179.06(16) . . . . ?
N31 C32 C33 C38 -0.5(2) . . . . ?
C32 C33 C34 C35 1.8(3) . . . . ?
C38 C33 C34 C35 178.5(2) . . . . ?
C33 C34 C35 C36 -0.1(4) . . . . ?
C34 C35 C36 C37 -1.1(4) . . . . ?
C35 C36 C37 C32 0.5(3) . . . . ?
C35 C36 C37 C41 -177.0(2) . . . . ?
C33 C32 C37 C36 1.3(3) . . . . ?
N31 C32 C37 C36 -177.27(17) . . . . ?
C33 C32 C37 C41 178.65(17) . . . . ?
N31 C32 C37 C41 0.1(3) . . . . ?
C34 C33 C38 C39 -85.9(2) . . . . ?
C32 C33 C38 C39 90.7(2) . . . . ?
C34 C33 C38 C40 37.8(3) . . . . ?
C32 C33 C38 C40 -145.58(18) . . . . ?
C36 C37 C41 C42 -49.2(3) . . . . ?
C32 C37 C41 C42 133.42(19) . . . . ?
C36 C37 C41 C43 75.2(2) . . . . ?
C32 C37 C41 C43 -102.2(2) . . . . ?
C12 N11 C51 C52 -174.61(15) . . . . ?
Ca1 N11 C51 C52 9.2(2) . . . . ?
N11 C51 C52 C57 -177.15(16) . . . . ?
N11 C51 C52 C53 11.2(3) . . . . ?
C77 N8 C53 C52 171.97(16) . . . . ?
Ca1 N8 C53 C52 -20.1(2) . . . . ?
C77 N8 C53 C54 -2.56(18) . . . . ?
Ca1 N8 C53 C54 165.42(10) . . . . ?
C57 C52 C53 N8 -177.50(16) . . . . ?
C51 C52 C53 N8 -6.0(3) . . . . ?
C57 C52 C53 C54 -3.3(2) . . . . ?
C51 C52 C53 C54 168.24(15) . . . . ?
N8 C53 C54 C55 178.73(15) . . . . ?
C52 C53 C54 C55 3.6(2) . . . . ?
N8 C53 C54 C76 2.40(18) . . . . ?
C52 C53 C54 C76 -172.77(14) . . . . ?
C53 C54 C55 C56 -0.9(3) . . . . ?
C76 C54 C55 C56 174.22(17) . . . . ?
C54 C55 C56 C57 -1.9(2) . . . . ?
C54 C55 C56 C58 -177.26(16) . . . . ?
C55 C56 C57 C52 2.1(2) . . . . ?
C58 C56 C57 C52 177.41(16) . . . . ?
C53 C52 C57 C56 0.5(2) . . . . ?
C51 C52 C57 C56 -171.75(15) . . . . ?
C55 C56 C58 C60 67.1(2) . . . . ?
C57 C56 C58 C60 -108.1(2) . . . . ?
C55 C56 C58 C61 -172.30(18) . . . . ?
C57 C56 C58 C61 12.5(3) . . . . ?
C55 C56 C58 C59 -52.0(2) . . . . ?
C57 C56 C58 C59 132.80(19) . . . . ?
C32 N31 C71 C72 -173.12(17) . . . . ?
Ca1 N31 C71 C72 -4.4(3) . . . . ?
N31 C71 C72 C73 177.69(18) . . . . ?
N31 C71 C72 C77 -2.0(3) . . . . ?
C77 C72 C73 C74 0.4(3) . . . . ?
C71 C72 C73 C74 -179.37(18) . . . . ?
C72 C73 C74 C75 0.8(3) . . . . ?
C72 C73 C74 C78 -179.17(19) . . . . ?
C73 C74 C75 C76 -1.1(3) . . . . ?
C78 C74 C75 C76 178.87(19) . . . . ?
C74 C75 C76 C77 0.3(3) . . . . ?
C74 C75 C76 C54 -174.78(18) . . . . ?
C55 C54 C76 C75 -1.3(3) . . . . ?
C53 C54 C76 C75 174.47(19) . . . . ?
C55 C54 C76 C77 -176.92(18) . . . . ?
C53 C54 C76 C77 -1.20(17) . . . . ?
C53 N8 C77 C72 -175.45(17) . . . . ?
Ca1 N8 C77 C72 16.7(2) . . . . ?
C53 N8 C77 C76 1.74(18) . . . . ?
Ca1 N8 C77 C76 -166.09(11) . . . . ?
C73 C72 C77 N8 175.84(17) . . . . ?
C71 C72 C77 N8 -4.5(3) . . . . ?
C73 C72 C77 C76 -1.2(2) . . . . ?
C71 C72 C77 C76 178.48(17) . . . . ?
C75 C76 C77 N8 -176.58(16) . . . . ?
C54 C76 C77 N8 -0.32(19) . . . . ?
C75 C76 C77 C72 0.9(3) . . . . ?
C54 C76 C77 C72 177.19(15) . . . . ?
C75 C74 C78 C80B 128.7(3) . . . . ?
C73 C74 C78 C80B -51.3(4) . . . . ?
C75 C74 C78 C81A -164.0(3) . . . . ?
C73 C74 C78 C81A 16.0(4) . . . . ?
C75 C74 C78 C79 -19.7(3) . . . . ?
C73 C74 C78 C79 160.3(2) . . . . ?
C75 C74 C78 C80A 82.4(3) . . . . ?
C73 C74 C78 C80A -97.6(3) . . . . ?
C75 C74 C78 C81B -119.0(3) . . . . ?
C73 C74 C78 C81B 61.0(3) . . . . ?

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

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



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

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



# ............... End of .FAB file ........................................... #
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR PC06                                                   #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
####################################################################### 
# 
# 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_PC278
_database_code_depnum_ccdc_archive 'CCDC 2003444'
loop_
_audit_author_name
_audit_author_address
'Vincent DORCET'
;ISCR
France
;
_audit_update_record             
;
2020-05-12 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;

_audit_creation_method           'SHELXL-2017_1, CRYSCALC (Oct. 2018)'

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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C112 H150 Ba2 N6 O2 Si2'
_chemical_formula_sum            'C112 H150 Ba2 N6 O2 Si2'
_chemical_formula_weight         1943.23
_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                   14.4116(14)
_cell_length_b                   14.4672(15)
_cell_length_c                   29.350(3)
_cell_angle_alpha                82.677(4)
_cell_angle_beta                 86.879(4)
_cell_angle_gamma                67.857(4)
_cell_volume                     5621.7(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9722
_cell_measurement_theta_min      2.6036
_cell_measurement_theta_max      27.5076
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.350
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2040
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.764
_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  0.636
_exptl_absorpt_correction_T_max  0.765

#------------------------------------------------------------------------------#
#                               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  0.0797
_diffrn_reflns_av_uneti/neti     0.0556
_diffrn_reflns_number            128137
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.973
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_reflns_number_total             25528
_reflns_number_gt                19057
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

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

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

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

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

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0321P)²+24.2267P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         25528
_refine_ls_number_parameters     1135
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1377
_refine_ls_wR_factor_gt          0.1206
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.690
_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.108

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



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

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



# ............... End of .FAB 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 0.35767(2) 0.64462(2) 0.25032(2) 0.02360(7) Uani 1 1 d . . . . .
Ba2 Ba 0.43919(2) 0.38177(2) 0.21656(2) 0.02289(7) Uani 1 1 d . . . . .
N1 N 0.5067(3) 0.5411(3) 0.19442(11) 0.0235(7) Uani 1 1 d . . . . .
N2 N 0.2646(3) 0.5120(3) 0.25957(11) 0.0230(7) Uani 1 1 d . . . . .
N3 N 0.4719(3) 0.4575(2) 0.28803(11) 0.0202(7) Uani 1 1 d . . . . .
N11 N 0.6742(3) 0.1318(3) 0.35366(11) 0.0219(7) Uani 1 1 d . . . . .
N12 N 0.5816(3) 0.1872(3) 0.24243(11) 0.0219(7) Uani 1 1 d . . . . .
N13 N 0.7863(3) 0.1031(3) 0.14781(11) 0.0239(7) Uani 1 1 d . . . . .
Si11 Si 0.78268(10) 0.13478(11) 0.32780(4) 0.0328(3) Uani 1 1 d . . . . .
H1SI H 0.765(4) 0.229(4) 0.3045(17) 0.039 Uiso 1 1 d . U . . .
H2SI H 0.820(4) 0.064(4) 0.2943(17) 0.039 Uiso 1 1 d . U . . .
Si13 Si 0.80421(10) -0.01764(10) 0.17048(4) 0.0303(3) Uani 1 1 d . . . . .
H3SI H 0.730(4) -0.021(4) 0.1998(17) 0.036 Uiso 1 1 d . U . . .
H4SI H 0.892(4) -0.059(4) 0.1924(17) 0.036 Uiso 1 1 d . U . . .
C1 C 0.5040(3) 0.6133(3) 0.15646(13) 0.0238(9) Uani 1 1 d . . . . .
C2 C 0.4654(3) 0.6085(4) 0.11329(14) 0.0291(10) Uani 1 1 d . . . . .
C3 C 0.4634(4) 0.6787(4) 0.07570(15) 0.0390(12) Uani 1 1 d . . . . .
H3 H 0.439523 0.672945 0.047065 0.047 Uiso 1 1 calc R U . . .
C4 C 0.4948(5) 0.7553(4) 0.07904(17) 0.0478(14) Uani 1 1 d . . . . .
H4 H 0.492708 0.802376 0.053031 0.057 Uiso 1 1 calc R U . . .
C5 C 0.5294(5) 0.7638(5) 0.12018(18) 0.0499(15) Uani 1 1 d . . . . .
H5 H 0.552312 0.816720 0.122243 0.060 Uiso 1 1 calc R U . . .
C6 C 0.5319(4) 0.6967(4) 0.15926(15) 0.0354(11) Uani 1 1 d . . . . .
C7 C 0.4326(5) 0.5238(4) 0.10731(16) 0.0445(13) Uani 1 1 d . . . . .
H7 H 0.393349 0.514425 0.135483 0.053 Uiso 1 1 calc R U . . .
C8 C 0.5205(6) 0.4274(5) 0.1053(2) 0.066(2) Uani 1 1 d . . . . .
H8A H 0.555142 0.429350 0.075724 0.099 Uiso 1 1 calc R U . . .
H8B H 0.497356 0.371292 0.108553 0.099 Uiso 1 1 calc R U . . .
H8C H 0.566639 0.418393 0.130282 0.099 Uiso 1 1 calc R U . . .
C9 C 0.3635(6) 0.5435(5) 0.0661(2) 0.0620(18) Uani 1 1 d . . . . .
H9A H 0.307743 0.608182 0.067141 0.093 Uiso 1 1 calc R U . . .
H9B H 0.337285 0.489795 0.067497 0.093 Uiso 1 1 calc R U . . .
H9C H 0.401563 0.545052 0.037530 0.093 Uiso 1 1 calc R U . . .
C10 C 0.5626(4) 0.7200(4) 0.20443(17) 0.0425(13) Uani 1 1 d . . . . .
H10 H 0.558945 0.667379 0.229303 0.051 Uiso 1 1 calc R U . . .
C11 C 0.4893(5) 0.8221(4) 0.21690(19) 0.0512(15) Uani 1 1 d . . . . .
H11A H 0.507256 0.833759 0.246786 0.077 Uiso 1 1 calc R U . . .
H11B H 0.421037 0.822479 0.218470 0.077 Uiso 1 1 calc R U . . .
H11C H 0.492666 0.875355 0.193406 0.077 Uiso 1 1 calc R U . . .
C12 C 0.6696(5) 0.7165(5) 0.2023(2) 0.0568(17) Uani 1 1 d . . . . .
H12A H 0.714977 0.651235 0.193681 0.085 Uiso 1 1 calc R U . . .
H12B H 0.688471 0.725687 0.232521 0.085 Uiso 1 1 calc R U . . .
H12C H 0.674275 0.770156 0.179461 0.085 Uiso 1 1 calc R U . . .
C13 C 0.6091(3) 0.4809(3) 0.21136(13) 0.0245(9) Uani 1 1 d . . . . .
H13A H 0.656004 0.505621 0.192531 0.029 Uiso 1 1 calc R U . . .
H13B H 0.625199 0.410655 0.205492 0.029 Uiso 1 1 calc R U . . .
C14 C 0.6308(3) 0.4797(3) 0.26148(13) 0.0216(8) Uani 1 1 d . . . . .
C15 C 0.7164(3) 0.4846(3) 0.27654(14) 0.0258(9) Uani 1 1 d . . . . .
H15 H 0.764925 0.490206 0.254255 0.031 Uiso 1 1 calc R U . . .
C16 C 0.7377(3) 0.4819(3) 0.32369(14) 0.0249(9) Uani 1 1 d . . . . .
C17 C 0.6664(3) 0.4746(3) 0.35633(14) 0.0255(9) Uani 1 1 d . . . . .
H17 H 0.678188 0.473625 0.387961 0.031 Uiso 1 1 calc R U . . .
C18 C 0.5773(3) 0.4688(3) 0.34270(13) 0.0212(8) Uani 1 1 d . . . . .
C19 C 0.5616(3) 0.4678(3) 0.29592(13) 0.0204(8) Uani 1 1 d . . . . .
C20 C 0.8360(4) 0.4919(4) 0.33617(16) 0.0332(10) Uani 1 1 d . . . . .
C21 C 0.8259(5) 0.5985(5) 0.3207(3) 0.0662(19) Uani 1 1 d . . . . .
H21A H 0.886047 0.608278 0.329337 0.099 Uiso 1 1 calc R U . . .
H21B H 0.767040 0.644675 0.335484 0.099 Uiso 1 1 calc R U . . .
H21C H 0.818079 0.611950 0.287289 0.099 Uiso 1 1 calc R U . . .
C22 C 0.9260(4) 0.4177(5) 0.3137(2) 0.0565(17) Uani 1 1 d . . . . .
H22A H 0.921008 0.433802 0.280203 0.085 Uiso 1 1 calc R U . . .
H22B H 0.927494 0.349439 0.322206 0.085 Uiso 1 1 calc R U . . .
H22C H 0.987576 0.422040 0.324051 0.085 Uiso 1 1 calc R U . . .
C23 C 0.8535(5) 0.4720(6) 0.38790(19) 0.0598(18) Uani 1 1 d . . . . .
H23A H 0.916125 0.479385 0.394592 0.090 Uiso 1 1 calc R U . . .
H23B H 0.858055 0.403650 0.398955 0.090 Uiso 1 1 calc R U . . .
H23C H 0.797659 0.520352 0.403395 0.090 Uiso 1 1 calc R U . . .
C24 C 0.4875(3) 0.4645(3) 0.36621(14) 0.0231(8) Uani 1 1 d . . . . .
C25 C 0.4507(4) 0.4684(3) 0.41141(14) 0.0285(10) Uani 1 1 d . . . . .
H25 H 0.490674 0.471926 0.435310 0.034 Uiso 1 1 calc R U . . .
C26 C 0.3567(4) 0.4670(3) 0.42122(14) 0.0311(10) Uani 1 1 d . . . . .
C27 C 0.2992(4) 0.4595(3) 0.38527(14) 0.0288(9) Uani 1 1 d . . . . .
H27 H 0.234759 0.457830 0.392502 0.035 Uiso 1 1 calc R U . . .
C28 C 0.3321(3) 0.4546(3) 0.34012(13) 0.0211(8) Uani 1 1 d . . . . .
C29 C 0.4270(3) 0.4580(3) 0.33113(12) 0.0191(8) Uani 1 1 d . . . . .
C30 C 0.3085(4) 0.4768(4) 0.46972(15) 0.0406(12) Uani 1 1 d . . . . .
C31 C 0.3791(5) 0.4847(5) 0.50471(16) 0.0578(17) Uani 1 1 d . . . . .
H31A H 0.394104 0.545159 0.495640 0.087 Uiso 1 1 calc R U . . .
H31B H 0.441393 0.425274 0.505845 0.087 Uiso 1 1 calc R U . . .
H31C H 0.347033 0.488656 0.535104 0.087 Uiso 1 1 calc R U . . .
C32 C 0.2139(5) 0.5711(5) 0.46798(19) 0.0583(17) Uani 1 1 d . . . . .
H32A H 0.184013 0.578062 0.498758 0.087 Uiso 1 1 calc R U . . .
H32B H 0.166076 0.566044 0.446865 0.087 Uiso 1 1 calc R U . . .
H32C H 0.230684 0.629866 0.457176 0.087 Uiso 1 1 calc R U . . .
C33 C 0.2840(5) 0.3833(5) 0.48599(18) 0.0544(16) Uani 1 1 d . . . . .
H33A H 0.255371 0.388390 0.517063 0.082 Uiso 1 1 calc R U . . .
H33B H 0.345406 0.323142 0.486214 0.082 Uiso 1 1 calc R U . . .
H33C H 0.235495 0.378862 0.465066 0.082 Uiso 1 1 calc R U . . .
C34 C 0.2738(3) 0.4419(3) 0.30216(14) 0.0248(9) Uani 1 1 d . . . . .
H34A H 0.306113 0.372235 0.294245 0.030 Uiso 1 1 calc R U . . .
H34B H 0.205583 0.450452 0.313817 0.030 Uiso 1 1 calc R U . . .
C35 C 0.1645(3) 0.5546(3) 0.24433(14) 0.0258(9) Uani 1 1 d . . . . .
C36 C 0.0957(3) 0.6453(3) 0.25972(15) 0.0295(10) Uani 1 1 d . . . . .
C37 C 0.0006(4) 0.6909(4) 0.24093(19) 0.0440(13) Uani 1 1 d . . . . .
H37 H -0.043587 0.752718 0.250698 0.053 Uiso 1 1 calc R U . . .
C38 C -0.0314(4) 0.6488(5) 0.2085(2) 0.0509(15) Uani 1 1 d . . . . .
H38 H -0.096005 0.682025 0.195248 0.061 Uiso 1 1 calc R U . . .
C39 C 0.0320(4) 0.5578(5) 0.19552(19) 0.0470(13) Uani 1 1 d . . . . .
H39 H 0.009365 0.527680 0.173819 0.056 Uiso 1 1 calc R U . . .
C40 C 0.1273(3) 0.5089(4) 0.21305(16) 0.0336(10) Uani 1 1 d . . . . .
C41 C 0.1221(4) 0.6925(4) 0.29791(16) 0.0334(10) Uani 1 1 d . . . . .
H41 H 0.194902 0.655571 0.304788 0.040 Uiso 1 1 calc R U . . .
C42 C 0.1051(4) 0.8041(4) 0.2841(2) 0.0450(13) Uani 1 1 d . . . . .
H42A H 0.143523 0.810636 0.256113 0.068 Uiso 1 1 calc R U . . .
H42B H 0.127336 0.829907 0.308974 0.068 Uiso 1 1 calc R U . . .
H42C H 0.033693 0.842606 0.278439 0.068 Uiso 1 1 calc R U . . .
C43 C 0.0626(4) 0.6818(4) 0.34219(18) 0.0425(12) Uani 1 1 d . . . . .
H43A H -0.009317 0.715266 0.336085 0.064 Uiso 1 1 calc R U . . .
H43B H 0.081021 0.712907 0.366192 0.064 Uiso 1 1 calc R U . . .
H43C H 0.078244 0.610429 0.352455 0.064 Uiso 1 1 calc R U . . .
C44 C 0.1916(4) 0.4059(4) 0.19949(17) 0.0372(11) Uani 1 1 d . . . . .
H44 H 0.249460 0.377418 0.221115 0.045 Uiso 1 1 calc R U . . .
C45 C 0.2353(5) 0.4130(5) 0.1515(2) 0.0564(16) Uani 1 1 d . . . . .
H45A H 0.181147 0.437287 0.128944 0.085 Uiso 1 1 calc R U . . .
H45B H 0.282597 0.346528 0.145316 0.085 Uiso 1 1 calc R U . . .
H45C H 0.270241 0.459892 0.149269 0.085 Uiso 1 1 calc R U . . .
C46 C 0.1375(5) 0.3322(5) 0.2048(2) 0.0594(17) Uani 1 1 d . . . . .
H46A H 0.109222 0.330006 0.235825 0.089 Uiso 1 1 calc R U . . .
H46B H 0.185214 0.265087 0.199649 0.089 Uiso 1 1 calc R U . . .
H46C H 0.083570 0.354270 0.182208 0.089 Uiso 1 1 calc R U . . .
C51 C 0.6703(3) 0.0495(3) 0.38531(14) 0.0242(9) Uani 1 1 d . . . . .
C52 C 0.6746(4) -0.0386(3) 0.36890(17) 0.0332(10) Uani 1 1 d . . . . .
C53 C 0.6679(6) -0.1166(4) 0.4005(2) 0.0602(18) Uani 1 1 d . . . . .
H53 H 0.670602 -0.176926 0.389920 0.072 Uiso 1 1 calc R U . . .
C54 C 0.6575(7) -0.1074(5) 0.4463(3) 0.085(3) Uani 1 1 d . . . . .
H54 H 0.652519 -0.161172 0.467199 0.103 Uiso 1 1 calc R U . . .
C55 C 0.6541(6) -0.0213(5) 0.4625(2) 0.0639(19) Uani 1 1 d . . . . .
H55 H 0.646407 -0.016114 0.494520 0.077 Uiso 1 1 calc R U . . .
C56 C 0.6618(4) 0.0585(4) 0.43280(15) 0.0350(11) Uani 1 1 d . . . . .
C57 C 0.6850(4) -0.0520(3) 0.31788(17) 0.0329(10) Uani 1 1 d . . . . .
H57 H 0.678872 0.014031 0.300369 0.039 Uiso 1 1 calc R U . . .
C58 C 0.6023(4) -0.0816(4) 0.3015(2) 0.0513(15) Uani 1 1 d . . . . .
H58A H 0.611019 -0.088585 0.268615 0.077 Uiso 1 1 calc R U . . .
H58B H 0.536816 -0.029541 0.306899 0.077 Uiso 1 1 calc R U . . .
H58C H 0.605863 -0.145701 0.318538 0.077 Uiso 1 1 calc R U . . .
C59 C 0.7873(4) -0.1287(4) 0.3069(2) 0.0489(14) Uani 1 1 d . . . . .
H59A H 0.839547 -0.105078 0.314240 0.073 Uiso 1 1 calc R U . . .
H59B H 0.790977 -0.137160 0.274185 0.073 Uiso 1 1 calc R U . . .
H59C H 0.797145 -0.193132 0.325254 0.073 Uiso 1 1 calc R U . . .
C60 C 0.6621(4) 0.1502(4) 0.45206(15) 0.0376(11) Uani 1 1 d . . . . .
H60 H 0.671711 0.197245 0.425836 0.045 Uiso 1 1 calc R U . . .
C61 C 0.7489(4) 0.1231(5) 0.48543(17) 0.0513(15) Uani 1 1 d . . . . .
H61A H 0.737957 0.082138 0.512876 0.077 Uiso 1 1 calc R U . . .
H61B H 0.752418 0.184792 0.494285 0.077 Uiso 1 1 calc R U . . .
H61C H 0.811877 0.085130 0.470490 0.077 Uiso 1 1 calc R U . . .
C62 C 0.5620(4) 0.2051(5) 0.47538(19) 0.0538(16) Uani 1 1 d . . . . .
H62A H 0.507206 0.220538 0.453788 0.081 Uiso 1 1 calc R U . . .
H62B H 0.562026 0.267677 0.484811 0.081 Uiso 1 1 calc R U . . .
H62C H 0.552725 0.162176 0.502461 0.081 Uiso 1 1 calc R U . . .
C63 C 0.5771(3) 0.2153(3) 0.34403(14) 0.0235(9) Uani 1 1 d . . . . .
H63A H 0.589189 0.270547 0.324315 0.028 Uiso 1 1 calc R U . . .
H63B H 0.547900 0.240948 0.373365 0.028 Uiso 1 1 calc R U . . .
C64 C 0.5017(3) 0.1881(3) 0.32084(13) 0.0216(8) Uani 1 1 d . . . . .
C65 C 0.4218(3) 0.1737(3) 0.34491(14) 0.0270(9) Uani 1 1 d . . . . .
H65 H 0.416528 0.180431 0.376822 0.032 Uiso 1 1 calc R U . . .
C66 C 0.3475(3) 0.1494(4) 0.32509(14) 0.0289(10) Uani 1 1 d . . . . .
C67 C 0.3541(3) 0.1411(4) 0.27837(15) 0.0292(10) Uani 1 1 d . . . . .
H67 H 0.304938 0.126100 0.263856 0.035 Uiso 1 1 calc R U . . .
C68 C 0.4340(3) 0.1548(3) 0.25261(14) 0.0238(9) Uani 1 1 d . . . . .
C69 C 0.5085(3) 0.1765(3) 0.27303(14) 0.0221(8) Uani 1 1 d . . . . .
C70 C 0.2636(4) 0.1336(4) 0.35566(16) 0.0364(11) Uani 1 1 d . . . . .
C71 C 0.1908(6) 0.1080(8) 0.3290(2) 0.089(3) Uani 1 1 d . . . . .
H71A H 0.161908 0.161417 0.303911 0.134 Uiso 1 1 calc R U . . .
H71B H 0.137125 0.101675 0.349644 0.134 Uiso 1 1 calc R U . . .
H71C H 0.226341 0.044270 0.316381 0.134 Uiso 1 1 calc R U . . .
C72 C 0.2039(5) 0.2290(5) 0.3771(3) 0.073(2) Uani 1 1 d . . . . .
H72A H 0.169784 0.282802 0.352950 0.109 Uiso 1 1 calc R U . . .
H72B H 0.249274 0.248873 0.393724 0.109 Uiso 1 1 calc R U . . .
H72C H 0.154105 0.216702 0.398558 0.109 Uiso 1 1 calc R U . . .
C73 C 0.3097(5) 0.0495(5) 0.3941(2) 0.069(2) Uani 1 1 d . . . . .
H73A H 0.256704 0.031239 0.410413 0.103 Uiso 1 1 calc R U . . .
H73B H 0.343939 0.072214 0.415616 0.103 Uiso 1 1 calc R U . . .
H73C H 0.357926 -0.009228 0.381057 0.103 Uiso 1 1 calc R U . . .
C74 C 0.4618(3) 0.1507(3) 0.20497(14) 0.0226(8) Uani 1 1 d . . . . .
C75 C 0.4198(3) 0.1378(3) 0.16625(14) 0.0246(9) Uani 1 1 d . . . . .
H75 H 0.359821 0.124602 0.169184 0.029 Uiso 1 1 calc R U . . .
C76 C 0.4633(3) 0.1439(3) 0.12298(14) 0.0275(9) Uani 1 1 d . . . . .
C77 C 0.5530(3) 0.1617(3) 0.12045(14) 0.0250(9) Uani 1 1 d . . . . .
H77 H 0.583622 0.165290 0.091134 0.030 Uiso 1 1 calc R U . . .
C78 C 0.5995(3) 0.1744(3) 0.15788(14) 0.0242(9) Uani 1 1 d . . . . .
C79 C 0.5535(3) 0.1691(3) 0.20158(13) 0.0214(8) Uani 1 1 d . . . . .
C80 C 0.4129(4) 0.1371(4) 0.07904(15) 0.0362(11) Uani 1 1 d . . . . .
C81 C 0.3171(7) 0.1192(9) 0.0880(3) 0.068(3) Uani 0.755(6) 1 d . . P A 1
H81A H 0.288106 0.118151 0.058675 0.101 Uiso 0.755(6) 1 calc R U P A 1
H81B H 0.269645 0.173222 0.104167 0.101 Uiso 0.755(6) 1 calc R U P A 1
H81C H 0.330899 0.054615 0.106854 0.101 Uiso 0.755(6) 1 calc R U P A 1
C82 C 0.3861(6) 0.2409(6) 0.0482(2) 0.0500(19) Uani 0.755(6) 1 d . . P A 1
H82A H 0.447256 0.254473 0.041049 0.075 Uiso 0.755(6) 1 calc R U P A 1
H82B H 0.338927 0.294356 0.064797 0.075 Uiso 0.755(6) 1 calc R U P A 1
H82C H 0.355377 0.238421 0.019654 0.075 Uiso 0.755(6) 1 calc R U P A 1
C83 C 0.4849(6) 0.0582(6) 0.0511(2) 0.0478(18) Uani 0.755(6) 1 d . . P A 1
H83A H 0.506582 -0.007577 0.069580 0.072 Uiso 0.755(6) 1 calc R U P A 1
H83B H 0.543400 0.075569 0.042242 0.072 Uiso 0.755(6) 1 calc R U P A 1
H83C H 0.451222 0.055691 0.023418 0.072 Uiso 0.755(6) 1 calc R U P A 1
C81B C 0.468(2) 0.146(3) 0.0380(8) 0.068(3) Uani 0.245(6) 1 d . . P A 2
H81D H 0.435052 0.134834 0.011976 0.101 Uiso 0.245(6) 1 calc R U P A 2
H81E H 0.536215 0.095102 0.041016 0.101 Uiso 0.245(6) 1 calc R U P A 2
H81F H 0.470630 0.212893 0.032860 0.101 Uiso 0.245(6) 1 calc R U P A 2
C82B C 0.4134(19) 0.0215(18) 0.0861(8) 0.0500(19) Uani 0.245(6) 1 d . . P A 2
H82D H 0.384283 0.009686 0.059076 0.075 Uiso 0.245(6) 1 calc R U P A 2
H82E H 0.373708 0.013289 0.113445 0.075 Uiso 0.245(6) 1 calc R U P A 2
H82F H 0.482417 -0.026884 0.090072 0.075 Uiso 0.245(6) 1 calc R U P A 2
C83B C 0.3049(19) 0.2097(19) 0.0749(8) 0.0478(18) Uani 0.245(6) 1 d . . P A 2
H83D H 0.302968 0.278280 0.066976 0.072 Uiso 0.245(6) 1 calc R U P A 2
H83E H 0.270164 0.205344 0.104284 0.072 Uiso 0.245(6) 1 calc R U P A 2
H83F H 0.271854 0.192402 0.050865 0.072 Uiso 0.245(6) 1 calc R U P A 2
C84 C 0.6958(3) 0.1935(3) 0.15259(15) 0.0263(9) Uani 1 1 d . . . . .
H84A H 0.690467 0.242782 0.125198 0.032 Uiso 1 1 calc R U . . .
H84B H 0.703621 0.224143 0.179705 0.032 Uiso 1 1 calc R U . . .
C85 C 0.8690(3) 0.1242(3) 0.12564(14) 0.0244(9) Uani 1 1 d . . . . .
C86 C 0.9371(3) 0.1438(4) 0.15180(16) 0.0305(10) Uani 1 1 d . . . . .
C87 C 1.0162(4) 0.1648(4) 0.12891(18) 0.0395(12) Uani 1 1 d . . . . .
H87 H 1.062454 0.178901 0.146020 0.047 Uiso 1 1 calc R U . . .
C88 C 1.0278(4) 0.1653(4) 0.08194(18) 0.0432(13) Uani 1 1 d . . . . .
H88 H 1.082446 0.178482 0.067033 0.052 Uiso 1 1 calc R U . . .
C89 C 0.9602(4) 0.1467(4) 0.05649(16) 0.0363(11) Uani 1 1 d . . . . .
H89 H 0.968885 0.147458 0.024144 0.044 Uiso 1 1 calc R U . . .
C90 C 0.8798(3) 0.1269(3) 0.07734(14) 0.0281(9) Uani 1 1 d . . . . .
C91 C 0.9249(4) 0.1485(4) 0.20321(16) 0.0368(11) Uani 1 1 d . . . . .
H91 H 0.869011 0.125577 0.213637 0.044 Uiso 1 1 calc R U . . .
C92 C 1.0186(5) 0.0778(6) 0.2295(2) 0.0591(17) Uani 1 1 d . . . . .
H92A H 1.033933 0.008836 0.222954 0.089 Uiso 1 1 calc R U . . .
H92B H 1.006796 0.081571 0.262526 0.089 Uiso 1 1 calc R U . . .
H92C H 1.075168 0.097854 0.219844 0.089 Uiso 1 1 calc R U . . .
C93 C 0.8942(5) 0.2562(5) 0.2141(2) 0.0524(15) Uani 1 1 d . . . . .
H93A H 0.949251 0.279598 0.206152 0.079 Uiso 1 1 calc R U . . .
H93B H 0.878816 0.258947 0.246989 0.079 Uiso 1 1 calc R U . . .
H93C H 0.834786 0.299469 0.196284 0.079 Uiso 1 1 calc R U . . .
C94 C 0.8036(3) 0.1120(4) 0.04795(15) 0.0314(10) Uani 1 1 d . . . . .
H94 H 0.757839 0.088785 0.069038 0.038 Uiso 1 1 calc R U . . .
C95 C 0.7404(4) 0.2115(4) 0.02101(18) 0.0479(14) Uani 1 1 d . . . . .
H95A H 0.708082 0.261352 0.042363 0.072 Uiso 1 1 calc R U . . .
H95B H 0.689069 0.201857 0.003744 0.072 Uiso 1 1 calc R U . . .
H95C H 0.783506 0.235177 -0.000379 0.072 Uiso 1 1 calc R U . . .
C96 C 0.8535(4) 0.0320(4) 0.01557(17) 0.0447(13) Uani 1 1 d . . . . .
H96A H 0.896509 0.054425 -0.006417 0.067 Uiso 1 1 calc R U . . .
H96B H 0.801879 0.021417 -0.001089 0.067 Uiso 1 1 calc R U . . .
H96C H 0.894122 -0.031145 0.033446 0.067 Uiso 1 1 calc R U . . .
C101 C 0.8828(5) 0.1035(6) 0.3709(3) 0.0701(8) Uani 1 1 d . . . . .
C102 C 0.9488(5) 0.0076(6) 0.3849(2) 0.0701(8) Uani 1 1 d . . . . .
H102 H 0.946340 -0.047259 0.371033 0.084 Uiso 1 1 calc R U . . .
C103 C 1.0199(5) -0.0104(6) 0.4193(2) 0.0701(8) Uani 1 1 d . . . . .
H103 H 1.064352 -0.077063 0.428722 0.084 Uiso 1 1 calc R U . . .
C104 C 1.0248(5) 0.0667(6) 0.4389(3) 0.0701(8) Uani 1 1 d . . . . .
H104 H 1.073321 0.053747 0.461974 0.084 Uiso 1 1 calc R U . . .
C105 C 0.9626(5) 0.1616(6) 0.4266(2) 0.0701(8) Uani 1 1 d . . . . .
H105 H 0.967082 0.214952 0.441018 0.084 Uiso 1 1 calc R U . . .
C106 C 0.8915(5) 0.1817(6) 0.3927(2) 0.0701(8) Uani 1 1 d . . . . .
H106 H 0.848007 0.249093 0.384002 0.084 Uiso 1 1 calc R U . . .
C111 C 0.8141(4) -0.1023(4) 0.12577(17) 0.0383(11) Uani 1 1 d . . . . .
C112 C 0.9060(5) -0.1740(4) 0.1145(2) 0.0582(17) Uani 1 1 d . . . . .
H112 H 0.964049 -0.181549 0.130841 0.070 Uiso 1 1 calc R U . . .
C113 C 0.9152(7) -0.2347(5) 0.0803(3) 0.079(2) Uani 1 1 d . . . . .
H113 H 0.978785 -0.282368 0.072936 0.095 Uiso 1 1 calc R U . . .
C114 C 0.8312(7) -0.2250(5) 0.0570(3) 0.076(2) Uani 1 1 d . . . . .
H114 H 0.837054 -0.266843 0.033682 0.091 Uiso 1 1 calc R U . . .
C115 C 0.7392(6) -0.1561(5) 0.0670(2) 0.0631(18) Uani 1 1 d . . . . .
H115 H 0.681593 -0.149395 0.050482 0.076 Uiso 1 1 calc R U . . .
C116 C 0.7311(5) -0.0958(4) 0.1017(2) 0.0483(14) Uani 1 1 d . . . . .
H116 H 0.667008 -0.048998 0.109039 0.058 Uiso 1 1 calc R U . . .
O201 O 0.3778(3) 0.7285(3) 0.32561(11) 0.0393(8) Uani 1 1 d . . . . .
C201 C 0.3188(5) 0.7277(5) 0.36686(17) 0.0462(13) Uani 1 1 d . . . . .
H20A H 0.312389 0.661630 0.374210 0.055 Uiso 1 1 calc R U . . .
H20B H 0.250809 0.780206 0.362646 0.055 Uiso 1 1 calc R U . . .
C202 C 0.3716(5) 0.7477(5) 0.40497(18) 0.0530(16) Uani 1 1 d . . . . .
H20C H 0.367861 0.705722 0.433905 0.064 Uiso 1 1 calc R U . . .
H20D H 0.341902 0.819300 0.410223 0.064 Uiso 1 1 calc R U . . .
C203 C 0.4784(5) 0.7198(5) 0.38816(19) 0.0534(15) Uani 1 1 d . . . . .
H20E H 0.517541 0.647232 0.395923 0.064 Uiso 1 1 calc R U . . .
H20F H 0.511759 0.758942 0.401252 0.064 Uiso 1 1 calc R U . . .
C204 C 0.4653(5) 0.7475(5) 0.33659(19) 0.0517(15) Uani 1 1 d . . . . .
H20G H 0.454929 0.819121 0.328012 0.062 Uiso 1 1 calc R U . . .
H20H H 0.525084 0.705705 0.320041 0.062 Uiso 1 1 calc R U . . .
O211 O 0.2455(3) 0.7743(3) 0.17879(12) 0.0496(10) Uani 0.654(15) 1 d D . P B 1
C211 C 0.2001(11) 0.7303(9) 0.1500(3) 0.0658(18) Uani 0.654(15) 1 d D . P B 1
H21D H 0.142556 0.718290 0.165803 0.079 Uiso 0.654(15) 1 calc R U P B 1
H21E H 0.249235 0.665651 0.141392 0.079 Uiso 0.654(15) 1 calc R U P B 1
C212 C 0.1654(11) 0.8076(9) 0.1074(3) 0.0658(18) Uani 0.654(15) 1 d D . P B 1
H21F H 0.215627 0.790567 0.082308 0.079 Uiso 0.654(15) 1 calc R U P B 1
H21G H 0.100659 0.810375 0.096252 0.079 Uiso 0.654(15) 1 calc R U P B 1
C213 C 0.1554(10) 0.8965(8) 0.1216(4) 0.0658(18) Uani 0.654(15) 1 d D . P B 1
H21H H 0.088757 0.927767 0.135892 0.079 Uiso 0.654(15) 1 calc R U P B 1
H21I H 0.163120 0.943479 0.095398 0.079 Uiso 0.654(15) 1 calc R U P B 1
C214 C 0.2402(11) 0.8714(9) 0.1575(4) 0.0658(18) Uani 0.654(15) 1 d D . P B 1
H21J H 0.304363 0.867971 0.142427 0.079 Uiso 0.654(15) 1 calc R U P B 1
H21K H 0.221627 0.921068 0.179999 0.079 Uiso 0.654(15) 1 calc R U P B 1
O221 O 0.2455(3) 0.7743(3) 0.17879(12) 0.0496(10) Uani 0.346(15) 1 d D . P B 2
C221 C 0.1722(16) 0.7588(18) 0.1516(6) 0.0658(18) Uani 0.346(15) 1 d D . P B 2
H22D H 0.102619 0.799383 0.160133 0.079 Uiso 0.346(15) 1 calc R U P B 2
H22E H 0.181021 0.687080 0.153922 0.079 Uiso 0.346(15) 1 calc R U P B 2
C222 C 0.2008(19) 0.7965(17) 0.1040(5) 0.0658(18) Uani 0.346(15) 1 d D . P B 2
H22F H 0.264188 0.747016 0.093224 0.079 Uiso 0.346(15) 1 calc R U P B 2
H22G H 0.147558 0.808368 0.081543 0.079 Uiso 0.346(15) 1 calc R U P B 2
C223 C 0.212(2) 0.8862(15) 0.1093(6) 0.0658(18) Uani 0.346(15) 1 d D . P B 2
H22H H 0.146527 0.942290 0.110475 0.079 Uiso 0.346(15) 1 calc R U P B 2
H22I H 0.253311 0.904013 0.084166 0.079 Uiso 0.346(15) 1 calc R U P B 2
C224 C 0.267(2) 0.8590(16) 0.1562(7) 0.0658(18) Uani 0.346(15) 1 d D . P B 2
H22J H 0.339945 0.840622 0.151473 0.079 Uiso 0.346(15) 1 calc R U P B 2
H22K H 0.241338 0.916364 0.174607 0.079 Uiso 0.346(15) 1 calc R U P B 2



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 N2 2.706(4) . ?
Ba1 N3 2.709(3) . ?
Ba1 N1 2.714(3) . ?
Ba1 O201 2.731(3) . ?
Ba1 O221 2.760(4) . ?
Ba1 O211 2.760(4) . ?
Ba1 C29 3.242(4) . ?
Ba1 C19 3.296(4) . ?
Ba1 C1 3.347(4) . ?
Ba1 Ba2 3.7801(5) . ?
Ba2 N3 2.628(3) . ?
Ba2 N1 2.815(4) . ?
Ba2 N12 2.825(3) . ?
Ba2 N2 2.857(3) . ?
Ba2 C79 2.969(4) . ?
Ba2 C69 3.042(4) . ?
Ba2 C74 3.295(4) . ?
Ba2 C68 3.346(4) . ?
N1 C1 1.418(5) . ?
N1 C13 1.478(5) . ?
N2 C35 1.410(6) . ?
N2 C34 1.484(5) . ?
N3 C29 1.389(5) . ?
N3 C19 1.391(5) . ?
N11 C51 1.430(5) . ?
N11 C63 1.476(5) . ?
N11 Si11 1.713(4) . ?
N12 C79 1.372(5) . ?
N12 C69 1.387(5) . ?
N13 C85 1.441(5) . ?
N13 C84 1.474(5) . ?
N13 Si13 1.716(4) . ?
Si11 C101 1.857(7) . ?
Si11 H1SI 1.38(5) . ?
Si11 H2SI 1.44(5) . ?
Si13 C111 1.871(5) . ?
Si13 H3SI 1.34(5) . ?
Si13 H4SI 1.34(5) . ?
C1 C6 1.421(7) . ?
C1 C2 1.430(6) . ?
C2 C3 1.395(6) . ?
C2 C7 1.502(7) . ?
C3 C4 1.361(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.368(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(7) . ?
C5 H5 0.9500 . ?
C6 C10 1.536(7) . ?
C7 C8 1.495(9) . ?
C7 C9 1.536(7) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.522(8) . ?
C10 C11 1.533(8) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.517(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.363(6) . ?
C14 C19 1.421(6) . ?
C15 C16 1.426(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(6) . ?
C16 C20 1.545(6) . ?
C17 C18 1.401(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.406(5) . ?
C18 C24 1.452(6) . ?
C20 C21 1.505(8) . ?
C20 C22 1.519(7) . ?
C20 C23 1.526(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.401(5) . ?
C24 C29 1.419(6) . ?
C25 C26 1.375(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.416(7) . ?
C26 C30 1.549(6) . ?
C27 C28 1.384(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.396(6) . ?
C28 C34 1.501(6) . ?
C30 C32 1.519(8) . ?
C30 C31 1.528(8) . ?
C30 C33 1.536(8) . ?
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 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.426(6) . ?
C35 C40 1.429(6) . ?
C36 C37 1.388(7) . ?
C36 C41 1.518(7) . ?
C37 C38 1.378(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.377(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.380(7) . ?
C39 H39 0.9500 . ?
C40 C44 1.518(7) . ?
C41 C42 1.541(7) . ?
C41 C43 1.542(6) . ?
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 . ?
C44 C45 1.519(7) . ?
C44 C46 1.530(8) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C51 C52 1.398(6) . ?
C51 C56 1.411(6) . ?
C52 C53 1.396(7) . ?
C52 C57 1.526(7) . ?
C53 C54 1.361(10) . ?
C53 H53 0.9500 . ?
C54 C55 1.373(10) . ?
C54 H54 0.9500 . ?
C55 C56 1.390(7) . ?
C55 H55 0.9500 . ?
C56 C60 1.509(7) . ?
C57 C59 1.520(7) . ?
C57 C58 1.529(7) . ?
C57 H57 1.0000 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.531(7) . ?
C60 C62 1.532(7) . ?
C60 H60 1.0000 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.506(6) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.387(6) . ?
C64 C69 1.428(5) . ?
C65 C66 1.418(6) . ?
C65 H65 0.9500 . ?
C66 C67 1.387(6) . ?
C66 C70 1.535(6) . ?
C67 C68 1.405(6) . ?
C67 H67 0.9500 . ?
C68 C69 1.408(6) . ?
C68 C74 1.436(5) . ?
C70 C71 1.519(8) . ?
C70 C72 1.519(8) . ?
C70 C73 1.523(8) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.381(6) . ?
C74 C79 1.439(6) . ?
C75 C76 1.393(6) . ?
C75 H75 0.9500 . ?
C76 C77 1.407(6) . ?
C76 C80 1.545(6) . ?
C77 C78 1.383(6) . ?
C77 H77 0.9500 . ?
C78 C79 1.418(5) . ?
C78 C84 1.511(6) . ?
C80 C81B 1.42(2) . ?
C80 C81 1.502(9) . ?
C80 C83B 1.51(2) . ?
C80 C83 1.519(8) . ?
C80 C82 1.573(9) . ?
C80 C82B 1.66(3) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C81B H81D 0.9800 . ?
C81B H81E 0.9800 . ?
C81B H81F 0.9800 . ?
C82B H82D 0.9800 . ?
C82B H82E 0.9800 . ?
C82B H82F 0.9800 . ?
C83B H83D 0.9800 . ?
C83B H83E 0.9800 . ?
C83B H83F 0.9800 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.407(6) . ?
C85 C90 1.415(6) . ?
C86 C87 1.404(6) . ?
C86 C91 1.517(6) . ?
C87 C88 1.379(7) . ?
C87 H87 0.9500 . ?
C88 C89 1.381(8) . ?
C88 H88 0.9500 . ?
C89 C90 1.389(6) . ?
C89 H89 0.9500 . ?
C90 C94 1.525(7) . ?
C91 C93 1.524(8) . ?
C91 C92 1.528(8) . ?
C91 H91 1.0000 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 C95 1.526(7) . ?
C94 C96 1.529(6) . ?
C94 H94 1.0000 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C101 C102 1.379(10) . ?
C101 C106 1.415(11) . ?
C102 C103 1.408(10) . ?
C102 H102 0.9500 . ?
C103 C104 1.345(11) . ?
C103 H103 0.9500 . ?
C104 C105 1.341(10) . ?
C104 H104 0.9500 . ?
C105 C106 1.393(9) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C111 C116 1.389(8) . ?
C111 C112 1.393(8) . ?
C112 C113 1.387(9) . ?
C112 H112 0.9500 . ?
C113 C114 1.374(11) . ?
C113 H113 0.9500 . ?
C114 C115 1.368(10) . ?
C114 H114 0.9500 . ?
C115 C116 1.397(8) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
O201 C201 1.443(6) . ?
O201 C204 1.449(7) . ?
C201 C202 1.501(8) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C202 C203 1.509(9) . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C203 C204 1.519(8) . ?
C203 H20E 0.9900 . ?
C203 H20F 0.9900 . ?
C204 H20G 0.9900 . ?
C204 H20H 0.9900 . ?
O211 C211 1.435(10) . ?
O211 C214 1.439(10) . ?
C211 C212 1.535(11) . ?
C211 H21D 0.9900 . ?
C211 H21E 0.9900 . ?
C212 C213 1.357(13) . ?
C212 H21F 0.9900 . ?
C212 H21G 0.9900 . ?
C213 C214 1.563(12) . ?
C213 H21H 0.9900 . ?
C213 H21I 0.9900 . ?
C214 H21J 0.9900 . ?
C214 H21K 0.9900 . ?
O221 C224 1.448(15) . ?
O221 C221 1.456(15) . ?
C221 C222 1.526(17) . ?
C221 H22D 0.9900 . ?
C221 H22E 0.9900 . ?
C222 C223 1.395(17) . ?
C222 H22F 0.9900 . ?
C222 H22G 0.9900 . ?
C223 C224 1.555(16) . ?
C223 H22H 0.9900 . ?
C223 H22I 0.9900 . ?
C224 H22J 0.9900 . ?
C224 H22K 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ba1 N3 65.47(10) . . ?
N2 Ba1 N1 95.85(10) . . ?
N3 Ba1 N1 65.99(10) . . ?
N2 Ba1 O201 119.12(10) . . ?
N3 Ba1 O201 92.18(10) . . ?
N1 Ba1 O201 126.84(11) . . ?
N2 Ba1 O221 98.23(12) . . ?
N3 Ba1 O221 151.09(11) . . ?
N1 Ba1 O221 93.83(11) . . ?
O201 Ba1 O221 116.73(12) . . ?
N2 Ba1 O211 98.23(12) . . ?
N3 Ba1 O211 151.09(11) . . ?
N1 Ba1 O211 93.83(11) . . ?
O201 Ba1 O211 116.73(12) . . ?
N2 Ba1 C29 60.67(10) . . ?
N3 Ba1 C29 25.01(9) . . ?
N1 Ba1 C29 90.99(10) . . ?
O201 Ba1 C29 75.75(10) . . ?
O221 Ba1 C29 158.77(12) . . ?
O211 Ba1 C29 158.77(12) . . ?
N2 Ba1 C19 89.84(10) . . ?
N3 Ba1 C19 24.37(10) . . ?
N1 Ba1 C19 60.59(10) . . ?
O201 Ba1 C19 79.56(11) . . ?
O221 Ba1 C19 153.95(10) . . ?
O211 Ba1 C19 153.95(10) . . ?
C29 Ba1 C19 39.18(10) . . ?
N2 Ba1 C1 110.09(10) . . ?
N3 Ba1 C1 90.10(10) . . ?
N1 Ba1 C1 24.30(10) . . ?
O201 Ba1 C1 126.65(11) . . ?
O221 Ba1 C1 72.66(11) . . ?
O211 Ba1 C1 72.66(11) . . ?
C29 Ba1 C1 115.01(10) . . ?
C19 Ba1 C1 81.30(10) . . ?
N2 Ba1 Ba2 48.90(7) . . ?
N3 Ba1 Ba2 44.04(7) . . ?
N1 Ba1 Ba2 47.99(8) . . ?
O201 Ba1 Ba2 136.12(8) . . ?
O221 Ba1 Ba2 107.11(9) . . ?
O211 Ba1 Ba2 107.11(9) . . ?
C29 Ba1 Ba2 62.00(7) . . ?
C19 Ba1 Ba2 60.63(7) . . ?
C1 Ba1 Ba2 67.65(8) . . ?
N3 Ba2 N1 65.63(10) . . ?
N3 Ba2 N12 94.39(10) . . ?
N1 Ba2 N12 118.64(10) . . ?
N3 Ba2 N2 64.38(10) . . ?
N1 Ba2 N2 90.36(10) . . ?
N12 Ba2 N2 134.08(9) . . ?
N3 Ba2 C79 121.60(11) . . ?
N1 Ba2 C79 125.52(11) . . ?
N12 Ba2 C79 27.24(10) . . ?
N2 Ba2 C79 143.68(11) . . ?
N3 Ba2 C69 88.76(10) . . ?
N1 Ba2 C69 138.24(11) . . ?
N12 Ba2 C69 27.03(10) . . ?
N2 Ba2 C69 108.29(10) . . ?
C79 Ba2 C69 42.20(11) . . ?
N3 Ba2 C74 130.24(10) . . ?
N1 Ba2 C74 149.18(10) . . ?
N12 Ba2 C74 44.28(10) . . ?
N2 Ba2 C74 119.92(10) . . ?
C79 Ba2 C74 25.90(10) . . ?
C69 Ba2 C74 41.55(10) . . ?
N3 Ba2 C68 108.14(10) . . ?
N1 Ba2 C68 161.98(10) . . ?
N12 Ba2 C68 43.57(10) . . ?
N2 Ba2 C68 102.22(10) . . ?
C79 Ba2 C68 41.63(10) . . ?
C69 Ba2 C68 24.88(10) . . ?
C74 Ba2 C68 24.96(9) . . ?
N3 Ba2 Ba1 45.79(7) . . ?
N1 Ba2 Ba1 45.76(7) . . ?
N12 Ba2 Ba1 139.34(7) . . ?
N2 Ba2 Ba1 45.54(7) . . ?
C79 Ba2 Ba1 164.79(8) . . ?
C69 Ba2 Ba1 132.05(8) . . ?
C74 Ba2 Ba1 165.06(7) . . ?
C68 Ba2 Ba1 142.06(7) . . ?
C1 N1 C13 113.3(3) . . ?
C1 N1 Ba1 103.7(2) . . ?
C13 N1 Ba1 122.1(2) . . ?
C1 N1 Ba2 138.1(3) . . ?
C13 N1 Ba2 93.6(2) . . ?
Ba1 N1 Ba2 86.25(10) . . ?
C35 N2 C34 110.7(3) . . ?
C35 N2 Ba1 113.2(3) . . ?
C34 N2 Ba1 121.4(3) . . ?
C35 N2 Ba2 129.6(3) . . ?
C34 N2 Ba2 94.9(2) . . ?
Ba1 N2 Ba2 85.56(9) . . ?
C29 N3 C19 104.1(3) . . ?
C29 N3 Ba2 127.6(3) . . ?
C19 N3 Ba2 124.0(2) . . ?
C29 N3 Ba1 99.5(2) . . ?
C19 N3 Ba1 102.2(2) . . ?
Ba2 N3 Ba1 90.17(10) . . ?
C51 N11 C63 115.4(3) . . ?
C51 N11 Si11 123.2(3) . . ?
C63 N11 Si11 121.4(3) . . ?
C79 N12 C69 103.4(3) . . ?
C79 N12 Ba2 82.2(2) . . ?
C69 N12 Ba2 85.2(2) . . ?
C85 N13 C84 113.8(3) . . ?
C85 N13 Si13 119.3(3) . . ?
C84 N13 Si13 126.6(3) . . ?
N11 Si11 C101 110.9(2) . . ?
N11 Si11 H1SI 110(2) . . ?
C101 Si11 H1SI 110(2) . . ?
N11 Si11 H2SI 113(2) . . ?
C101 Si11 H2SI 107(2) . . ?
H1SI Si11 H2SI 107(3) . . ?
N13 Si13 C111 113.2(2) . . ?
N13 Si13 H3SI 112(2) . . ?
C111 Si13 H3SI 108(2) . . ?
N13 Si13 H4SI 110(2) . . ?
C111 Si13 H4SI 105(2) . . ?
H3SI Si13 H4SI 109(3) . . ?
N1 C1 C6 123.3(4) . . ?
N1 C1 C2 120.3(4) . . ?
C6 C1 C2 116.3(4) . . ?
N1 C1 Ba1 51.96(19) . . ?
C6 C1 Ba1 95.8(3) . . ?
C2 C1 Ba1 120.4(3) . . ?
C3 C2 C1 120.5(5) . . ?
C3 C2 C7 119.3(4) . . ?
C1 C2 C7 120.0(4) . . ?
C4 C3 C2 121.6(5) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 119.4(5) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 121.6(5) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 120.3(4) . . ?
C5 C6 C10 116.7(5) . . ?
C1 C6 C10 122.9(4) . . ?
C8 C7 C2 111.2(5) . . ?
C8 C7 C9 110.2(5) . . ?
C2 C7 C9 114.7(5) . . ?
C8 C7 H7 106.7 . . ?
C2 C7 H7 106.7 . . ?
C9 C7 H7 106.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C11 110.8(5) . . ?
C12 C10 C6 111.9(5) . . ?
C11 C10 C6 110.5(5) . . ?
C12 C10 H10 107.8 . . ?
C11 C10 H10 107.8 . . ?
C6 C10 H10 107.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 118.1(3) . . ?
N1 C13 H13A 107.8 . . ?
C14 C13 H13A 107.8 . . ?
N1 C13 H13B 107.8 . . ?
C14 C13 H13B 107.8 . . ?
H13A C13 H13B 107.1 . . ?
C15 C14 C19 116.3(4) . . ?
C15 C14 C13 123.9(4) . . ?
C19 C14 C13 119.7(4) . . ?
C14 C15 C16 124.1(4) . . ?
C14 C15 H15 118.0 . . ?
C16 C15 H15 118.0 . . ?
C17 C16 C15 118.1(4) . . ?
C17 C16 C20 122.9(4) . . ?
C15 C16 C20 119.0(4) . . ?
C16 C17 C18 120.2(4) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 119.5(4) . . ?
C17 C18 C24 135.0(4) . . ?
C19 C18 C24 105.5(4) . . ?
N3 C19 C18 112.8(3) . . ?
N3 C19 C14 125.5(3) . . ?
C18 C19 C14 121.7(4) . . ?
N3 C19 Ba1 53.48(19) . . ?
C18 C19 Ba1 116.3(3) . . ?
C14 C19 Ba1 97.8(2) . . ?
C21 C20 C22 111.2(5) . . ?
C21 C20 C23 108.0(5) . . ?
C22 C20 C23 107.5(5) . . ?
C21 C20 C16 107.3(4) . . ?
C22 C20 C16 111.3(4) . . ?
C23 C20 C16 111.7(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C29 119.0(4) . . ?
C25 C24 C18 136.0(4) . . ?
C29 C24 C18 104.9(3) . . ?
C26 C25 C24 120.1(4) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 119.1(4) . . ?
C25 C26 C30 123.2(4) . . ?
C27 C26 C30 117.7(4) . . ?
C28 C27 C26 123.3(4) . . ?
C28 C27 H27 118.4 . . ?
C26 C27 H27 118.4 . . ?
C27 C28 C29 116.3(4) . . ?
C27 C28 C34 123.7(4) . . ?
C29 C28 C34 120.0(3) . . ?
N3 C29 C28 125.1(4) . . ?
N3 C29 C24 112.6(4) . . ?
C28 C29 C24 122.3(3) . . ?
N3 C29 Ba1 55.54(19) . . ?
C28 C29 Ba1 96.3(2) . . ?
C24 C29 Ba1 116.4(3) . . ?
C32 C30 C31 108.1(5) . . ?
C32 C30 C33 110.5(5) . . ?
C31 C30 C33 107.9(5) . . ?
C32 C30 C26 109.4(4) . . ?
C31 C30 C26 111.7(4) . . ?
C33 C30 C26 109.3(4) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N2 C34 C28 115.4(3) . . ?
N2 C34 H34A 108.4 . . ?
C28 C34 H34A 108.4 . . ?
N2 C34 H34B 108.4 . . ?
C28 C34 H34B 108.4 . . ?
H34A C34 H34B 107.5 . . ?
N2 C35 C36 121.2(4) . . ?
N2 C35 C40 121.8(4) . . ?
C36 C35 C40 116.9(4) . . ?
C37 C36 C35 120.2(5) . . ?
C37 C36 C41 118.2(4) . . ?
C35 C36 C41 121.6(4) . . ?
C38 C37 C36 121.6(5) . . ?
C38 C37 H37 119.2 . . ?
C36 C37 H37 119.2 . . ?
C39 C38 C37 118.8(5) . . ?
C39 C38 H38 120.6 . . ?
C37 C38 H38 120.6 . . ?
C38 C39 C40 122.2(5) . . ?
C38 C39 H39 118.9 . . ?
C40 C39 H39 118.9 . . ?
C39 C40 C35 120.0(5) . . ?
C39 C40 C44 119.7(5) . . ?
C35 C40 C44 120.3(4) . . ?
C36 C41 C42 112.5(4) . . ?
C36 C41 C43 111.2(4) . . ?
C42 C41 C43 109.6(4) . . ?
C36 C41 H41 107.8 . . ?
C42 C41 H41 107.8 . . ?
C43 C41 H41 107.8 . . ?
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 . . ?
C40 C44 C45 111.6(5) . . ?
C40 C44 C46 113.3(4) . . ?
C45 C44 C46 111.3(5) . . ?
C40 C44 H44 106.7 . . ?
C45 C44 H44 106.7 . . ?
C46 C44 H44 106.7 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C52 C51 C56 120.7(4) . . ?
C52 C51 N11 119.8(4) . . ?
C56 C51 N11 119.5(4) . . ?
C53 C52 C51 118.5(5) . . ?
C53 C52 C57 119.1(5) . . ?
C51 C52 C57 122.5(4) . . ?
C54 C53 C52 121.0(6) . . ?
C54 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
C53 C54 C55 120.6(6) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
C54 C55 C56 121.1(6) . . ?
C54 C55 H55 119.4 . . ?
C56 C55 H55 119.4 . . ?
C55 C56 C51 118.0(5) . . ?
C55 C56 C60 119.6(5) . . ?
C51 C56 C60 122.4(4) . . ?
C59 C57 C52 111.4(4) . . ?
C59 C57 C58 110.1(4) . . ?
C52 C57 C58 111.9(4) . . ?
C59 C57 H57 107.8 . . ?
C52 C57 H57 107.8 . . ?
C58 C57 H57 107.8 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C56 C60 C61 111.3(4) . . ?
C56 C60 C62 111.4(5) . . ?
C61 C60 C62 110.6(4) . . ?
C56 C60 H60 107.8 . . ?
C61 C60 H60 107.8 . . ?
C62 C60 H60 107.8 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N11 C63 C64 114.7(3) . . ?
N11 C63 H63A 108.6 . . ?
C64 C63 H63A 108.6 . . ?
N11 C63 H63B 108.6 . . ?
C64 C63 H63B 108.6 . . ?
H63A C63 H63B 107.6 . . ?
C65 C64 C69 116.6(4) . . ?
C65 C64 C63 121.5(4) . . ?
C69 C64 C63 121.8(4) . . ?
C64 C65 C66 124.4(4) . . ?
C64 C65 H65 117.8 . . ?
C66 C65 H65 117.8 . . ?
C67 C66 C65 118.0(4) . . ?
C67 C66 C70 122.7(4) . . ?
C65 C66 C70 119.4(4) . . ?
C66 C67 C68 119.6(4) . . ?
C66 C67 H67 120.2 . . ?
C68 C67 H67 120.2 . . ?
C67 C68 C69 121.7(4) . . ?
C67 C68 C74 133.0(4) . . ?
C69 C68 C74 105.3(4) . . ?
C67 C68 Ba2 123.0(3) . . ?
C69 C68 Ba2 65.4(2) . . ?
C74 C68 Ba2 75.5(2) . . ?
N12 C69 C68 113.7(3) . . ?
N12 C69 C64 126.6(4) . . ?
C68 C69 C64 119.6(4) . . ?
N12 C69 Ba2 67.7(2) . . ?
C68 C69 Ba2 89.7(3) . . ?
C64 C69 Ba2 109.8(3) . . ?
C71 C70 C72 107.5(6) . . ?
C71 C70 C73 109.2(6) . . ?
C72 C70 C73 108.4(5) . . ?
C71 C70 C66 112.5(4) . . ?
C72 C70 C66 109.9(4) . . ?
C73 C70 C66 109.3(4) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C75 C74 C68 135.2(4) . . ?
C75 C74 C79 120.4(4) . . ?
C68 C74 C79 104.4(4) . . ?
C75 C74 Ba2 116.5(3) . . ?
C68 C74 Ba2 79.5(2) . . ?
C79 C74 Ba2 64.3(2) . . ?
C74 C75 C76 121.5(4) . . ?
C74 C75 H75 119.3 . . ?
C76 C75 H75 119.3 . . ?
C75 C76 C77 117.2(4) . . ?
C75 C76 C80 121.8(4) . . ?
C77 C76 C80 120.9(4) . . ?
C78 C77 C76 124.2(4) . . ?
C78 C77 H77 117.9 . . ?
C76 C77 H77 117.9 . . ?
C77 C78 C79 117.7(4) . . ?
C77 C78 C84 121.4(4) . . ?
C79 C78 C84 120.9(4) . . ?
N12 C79 C78 127.7(4) . . ?
N12 C79 C74 113.2(3) . . ?
C78 C79 C74 118.9(4) . . ?
N12 C79 Ba2 70.5(2) . . ?
C78 C79 Ba2 104.7(3) . . ?
C74 C79 Ba2 89.8(2) . . ?
C81B C80 C83B 111.4(17) . . ?
C81 C80 C83 110.4(6) . . ?
C81B C80 C76 113.8(10) . . ?
C81 C80 C76 113.9(4) . . ?
C83B C80 C76 112.5(8) . . ?
C83 C80 C76 111.1(4) . . ?
C81 C80 C82 107.1(6) . . ?
C83 C80 C82 106.5(5) . . ?
C76 C80 C82 107.5(4) . . ?
C81B C80 C82B 106.8(17) . . ?
C83B C80 C82B 108.0(14) . . ?
C76 C80 C82B 103.8(8) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C80 C83 H83A 109.5 . . ?
C80 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C80 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C80 C81B H81D 109.5 . . ?
C80 C81B H81E 109.5 . . ?
H81D C81B H81E 109.5 . . ?
C80 C81B H81F 109.5 . . ?
H81D C81B H81F 109.5 . . ?
H81E C81B H81F 109.5 . . ?
C80 C82B H82D 109.5 . . ?
C80 C82B H82E 109.5 . . ?
H82D C82B H82E 109.5 . . ?
C80 C82B H82F 109.5 . . ?
H82D C82B H82F 109.5 . . ?
H82E C82B H82F 109.5 . . ?
C80 C83B H83D 109.5 . . ?
C80 C83B H83E 109.5 . . ?
H83D C83B H83E 109.5 . . ?
C80 C83B H83F 109.5 . . ?
H83D C83B H83F 109.5 . . ?
H83E C83B H83F 109.5 . . ?
N13 C84 C78 114.5(4) . . ?
N13 C84 H84A 108.6 . . ?
C78 C84 H84A 108.6 . . ?
N13 C84 H84B 108.6 . . ?
C78 C84 H84B 108.6 . . ?
H84A C84 H84B 107.6 . . ?
C86 C85 C90 120.6(4) . . ?
C86 C85 N13 120.1(4) . . ?
C90 C85 N13 119.3(4) . . ?
C87 C86 C85 118.4(4) . . ?
C87 C86 C91 119.0(4) . . ?
C85 C86 C91 122.5(4) . . ?
C88 C87 C86 120.9(5) . . ?
C88 C87 H87 119.5 . . ?
C86 C87 H87 119.5 . . ?
C87 C88 C89 120.2(4) . . ?
C87 C88 H88 119.9 . . ?
C89 C88 H88 119.9 . . ?
C88 C89 C90 121.2(4) . . ?
C88 C89 H89 119.4 . . ?
C90 C89 H89 119.4 . . ?
C89 C90 C85 118.7(4) . . ?
C89 C90 C94 119.8(4) . . ?
C85 C90 C94 121.5(4) . . ?
C86 C91 C93 110.6(4) . . ?
C86 C91 C92 112.1(4) . . ?
C93 C91 C92 111.7(5) . . ?
C86 C91 H91 107.3 . . ?
C93 C91 H91 107.3 . . ?
C92 C91 H91 107.3 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C90 C94 C95 110.2(4) . . ?
C90 C94 C96 112.1(4) . . ?
C95 C94 C96 110.7(4) . . ?
C90 C94 H94 107.9 . . ?
C95 C94 H94 107.9 . . ?
C96 C94 H94 107.9 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C102 C101 C106 116.3(7) . . ?
C102 C101 Si11 124.6(7) . . ?
C106 C101 Si11 119.1(6) . . ?
C101 C102 C103 121.2(8) . . ?
C101 C102 H102 119.4 . . ?
C103 C102 H102 119.4 . . ?
C104 C103 C102 120.0(8) . . ?
C104 C103 H103 120.0 . . ?
C102 C103 H103 120.0 . . ?
C105 C104 C103 121.4(7) . . ?
C105 C104 H104 119.3 . . ?
C103 C104 H104 119.3 . . ?
C104 C105 C106 119.8(9) . . ?
C104 C105 H105 120.1 . . ?
C106 C105 H105 120.1 . . ?
C105 C106 C101 121.3(8) . . ?
C105 C106 H106 119.4 . . ?
C101 C106 H106 119.4 . . ?
C116 C111 C112 116.8(5) . . ?
C116 C111 Si13 121.9(4) . . ?
C112 C111 Si13 121.3(4) . . ?
C113 C112 C111 121.9(7) . . ?
C113 C112 H112 119.0 . . ?
C111 C112 H112 119.0 . . ?
C114 C113 C112 119.3(7) . . ?
C114 C113 H113 120.4 . . ?
C112 C113 H113 120.4 . . ?
C115 C114 C113 121.0(6) . . ?
C115 C114 H114 119.5 . . ?
C113 C114 H114 119.5 . . ?
C114 C115 C116 119.1(7) . . ?
C114 C115 H115 120.5 . . ?
C116 C115 H115 120.5 . . ?
C111 C116 C115 121.9(6) . . ?
C111 C116 H116 119.1 . . ?
C115 C116 H116 119.1 . . ?
C201 O201 C204 108.7(4) . . ?
C201 O201 Ba1 122.6(3) . . ?
C204 O201 Ba1 125.6(3) . . ?
O201 C201 C202 107.4(5) . . ?
O201 C201 H20A 110.2 . . ?
C202 C201 H20A 110.2 . . ?
O201 C201 H20B 110.2 . . ?
C202 C201 H20B 110.2 . . ?
H20A C201 H20B 108.5 . . ?
C201 C202 C203 104.1(4) . . ?
C201 C202 H20C 110.9 . . ?
C203 C202 H20C 110.9 . . ?
C201 C202 H20D 110.9 . . ?
C203 C202 H20D 110.9 . . ?
H20C C202 H20D 109.0 . . ?
C202 C203 C204 102.3(5) . . ?
C202 C203 H20E 111.3 . . ?
C204 C203 H20E 111.3 . . ?
C202 C203 H20F 111.3 . . ?
C204 C203 H20F 111.3 . . ?
H20E C203 H20F 109.2 . . ?
O201 C204 C203 105.5(4) . . ?
O201 C204 H20G 110.6 . . ?
C203 C204 H20G 110.6 . . ?
O201 C204 H20H 110.6 . . ?
C203 C204 H20H 110.6 . . ?
H20G C204 H20H 108.8 . . ?
C211 O211 C214 110.4(6) . . ?
C211 O211 Ba1 115.1(5) . . ?
C214 O211 Ba1 132.8(5) . . ?
O211 C211 C212 104.9(8) . . ?
O211 C211 H21D 110.8 . . ?
C212 C211 H21D 110.8 . . ?
O211 C211 H21E 110.8 . . ?
C212 C211 H21E 110.8 . . ?
H21D C211 H21E 108.8 . . ?
C213 C212 C211 105.0(8) . . ?
C213 C212 H21F 110.8 . . ?
C211 C212 H21F 110.8 . . ?
C213 C212 H21G 110.8 . . ?
C211 C212 H21G 110.8 . . ?
H21F C212 H21G 108.8 . . ?
C212 C213 C214 105.9(9) . . ?
C212 C213 H21H 110.5 . . ?
C214 C213 H21H 110.5 . . ?
C212 C213 H21I 110.5 . . ?
C214 C213 H21I 110.5 . . ?
H21H C213 H21I 108.7 . . ?
O211 C214 C213 101.1(8) . . ?
O211 C214 H21J 111.6 . . ?
C213 C214 H21J 111.6 . . ?
O211 C214 H21K 111.6 . . ?
C213 C214 H21K 111.6 . . ?
H21J C214 H21K 109.4 . . ?
C224 O221 C221 108.4(10) . . ?
C224 O221 Ba1 123.4(8) . . ?
C221 O221 Ba1 126.9(8) . . ?
O221 C221 C222 99.1(13) . . ?
O221 C221 H22D 111.9 . . ?
C222 C221 H22D 111.9 . . ?
O221 C221 H22E 111.9 . . ?
C222 C221 H22E 111.9 . . ?
H22D C221 H22E 109.6 . . ?
C223 C222 C221 105.4(15) . . ?
C223 C222 H22F 110.7 . . ?
C221 C222 H22F 110.7 . . ?
C223 C222 H22G 110.7 . . ?
C221 C222 H22G 110.7 . . ?
H22F C222 H22G 108.8 . . ?
C222 C223 C224 101.5(13) . . ?
C222 C223 H22H 111.5 . . ?
C224 C223 H22H 111.5 . . ?
C222 C223 H22I 111.5 . . ?
C224 C223 H22I 111.5 . . ?
H22H C223 H22I 109.3 . . ?
O221 C224 C223 105.2(12) . . ?
O221 C224 H22J 110.7 . . ?
C223 C224 H22J 110.7 . . ?
O221 C224 H22K 110.7 . . ?
C223 C224 H22K 110.7 . . ?
H22J C224 H22K 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C51 N11 Si11 C101 -49.9(5) . . . . ?
C63 N11 Si11 C101 130.7(4) . . . . ?
C85 N13 Si13 C111 -74.0(4) . . . . ?
C84 N13 Si13 C111 113.1(4) . . . . ?
C13 N1 C1 C6 -65.6(5) . . . . ?
Ba1 N1 C1 C6 68.9(4) . . . . ?
Ba2 N1 C1 C6 168.8(3) . . . . ?
C13 N1 C1 C2 118.7(4) . . . . ?
Ba1 N1 C1 C2 -106.8(4) . . . . ?
Ba2 N1 C1 C2 -6.9(6) . . . . ?
C13 N1 C1 Ba1 -134.5(4) . . . . ?
Ba2 N1 C1 Ba1 99.9(4) . . . . ?
N1 C1 C2 C3 -179.4(4) . . . . ?
C6 C1 C2 C3 4.6(6) . . . . ?
Ba1 C1 C2 C3 119.6(4) . . . . ?
N1 C1 C2 C7 -3.1(6) . . . . ?
C6 C1 C2 C7 -179.1(5) . . . . ?
Ba1 C1 C2 C7 -64.2(5) . . . . ?
C1 C2 C3 C4 -2.0(8) . . . . ?
C7 C2 C3 C4 -178.3(5) . . . . ?
C2 C3 C4 C5 0.1(9) . . . . ?
C3 C4 C5 C6 -1.0(10) . . . . ?
C4 C5 C6 C1 3.9(9) . . . . ?
C4 C5 C6 C10 -174.2(6) . . . . ?
N1 C1 C6 C5 178.6(5) . . . . ?
C2 C1 C6 C5 -5.5(7) . . . . ?
Ba1 C1 C6 C5 -133.8(5) . . . . ?
N1 C1 C6 C10 -3.4(7) . . . . ?
C2 C1 C6 C10 172.5(5) . . . . ?
Ba1 C1 C6 C10 44.3(5) . . . . ?
C3 C2 C7 C8 103.8(5) . . . . ?
C1 C2 C7 C8 -72.4(6) . . . . ?
C3 C2 C7 C9 -22.1(7) . . . . ?
C1 C2 C7 C9 161.6(5) . . . . ?
C5 C6 C10 C12 -63.4(7) . . . . ?
C1 C6 C10 C12 118.6(5) . . . . ?
C5 C6 C10 C11 60.6(7) . . . . ?
C1 C6 C10 C11 -117.5(5) . . . . ?
C1 N1 C13 C14 123.9(4) . . . . ?
Ba1 N1 C13 C14 -1.3(5) . . . . ?
Ba2 N1 C13 C14 -89.1(4) . . . . ?
N1 C13 C14 C15 -138.8(4) . . . . ?
N1 C13 C14 C19 44.5(6) . . . . ?
C19 C14 C15 C16 -2.2(6) . . . . ?
C13 C14 C15 C16 -179.0(4) . . . . ?
C14 C15 C16 C17 -0.5(7) . . . . ?
C14 C15 C16 C20 -177.9(4) . . . . ?
C15 C16 C17 C18 0.9(6) . . . . ?
C20 C16 C17 C18 178.1(4) . . . . ?
C16 C17 C18 C19 1.6(6) . . . . ?
C16 C17 C18 C24 -177.2(4) . . . . ?
C29 N3 C19 C18 3.5(4) . . . . ?
Ba2 N3 C19 C18 -154.7(3) . . . . ?
Ba1 N3 C19 C18 106.7(3) . . . . ?
C29 N3 C19 C14 -174.4(4) . . . . ?
Ba2 N3 C19 C14 27.3(5) . . . . ?
Ba1 N3 C19 C14 -71.3(4) . . . . ?
C29 N3 C19 Ba1 -103.1(3) . . . . ?
Ba2 N3 C19 Ba1 98.6(2) . . . . ?
C17 C18 C19 N3 177.4(4) . . . . ?
C24 C18 C19 N3 -3.5(5) . . . . ?
C17 C18 C19 C14 -4.5(6) . . . . ?
C24 C18 C19 C14 174.6(4) . . . . ?
C17 C18 C19 Ba1 -123.4(3) . . . . ?
C24 C18 C19 Ba1 55.7(4) . . . . ?
C15 C14 C19 N3 -177.5(4) . . . . ?
C13 C14 C19 N3 -0.5(6) . . . . ?
C15 C14 C19 C18 4.7(6) . . . . ?
C13 C14 C19 C18 -178.3(4) . . . . ?
C15 C14 C19 Ba1 132.3(3) . . . . ?
C13 C14 C19 Ba1 -50.7(4) . . . . ?
C17 C16 C20 C21 -106.9(5) . . . . ?
C15 C16 C20 C21 70.2(6) . . . . ?
C17 C16 C20 C22 131.2(5) . . . . ?
C15 C16 C20 C22 -51.6(6) . . . . ?
C17 C16 C20 C23 11.2(7) . . . . ?
C15 C16 C20 C23 -171.6(5) . . . . ?
C17 C18 C24 C25 3.1(9) . . . . ?
C19 C18 C24 C25 -175.8(5) . . . . ?
C17 C18 C24 C29 -179.2(5) . . . . ?
C19 C18 C24 C29 1.9(4) . . . . ?
C29 C24 C25 C26 -0.8(6) . . . . ?
C18 C24 C25 C26 176.6(5) . . . . ?
C24 C25 C26 C27 1.3(7) . . . . ?
C24 C25 C26 C30 -176.6(4) . . . . ?
C25 C26 C27 C28 -0.8(7) . . . . ?
C30 C26 C27 C28 177.3(4) . . . . ?
C26 C27 C28 C29 -0.4(6) . . . . ?
C26 C27 C28 C34 177.1(4) . . . . ?
C19 N3 C29 C28 176.6(4) . . . . ?
Ba2 N3 C29 C28 -26.2(5) . . . . ?
Ba1 N3 C29 C28 71.4(4) . . . . ?
C19 N3 C29 C24 -2.2(4) . . . . ?
Ba2 N3 C29 C24 155.0(3) . . . . ?
Ba1 N3 C29 C24 -107.4(3) . . . . ?
C19 N3 C29 Ba1 105.2(3) . . . . ?
Ba2 N3 C29 Ba1 -97.6(3) . . . . ?
C27 C28 C29 N3 -177.7(4) . . . . ?
C34 C28 C29 N3 4.7(6) . . . . ?
C27 C28 C29 C24 1.0(6) . . . . ?
C34 C28 C29 C24 -176.6(4) . . . . ?
C27 C28 C29 Ba1 -125.9(3) . . . . ?
C34 C28 C29 Ba1 56.5(4) . . . . ?
C25 C24 C29 N3 178.4(4) . . . . ?
C18 C24 C29 N3 0.2(5) . . . . ?
C25 C24 C29 C28 -0.5(6) . . . . ?
C18 C24 C29 C28 -178.6(4) . . . . ?
C25 C24 C29 Ba1 116.9(4) . . . . ?
C18 C24 C29 Ba1 -61.2(4) . . . . ?
C25 C26 C30 C32 117.9(6) . . . . ?
C27 C26 C30 C32 -60.1(6) . . . . ?
C25 C26 C30 C31 -1.8(7) . . . . ?
C27 C26 C30 C31 -179.7(5) . . . . ?
C25 C26 C30 C33 -121.0(6) . . . . ?
C27 C26 C30 C33 61.0(6) . . . . ?
C35 N2 C34 C28 -132.7(4) . . . . ?
Ba1 N2 C34 C28 3.7(5) . . . . ?
Ba2 N2 C34 C28 91.5(3) . . . . ?
C27 C28 C34 N2 132.0(4) . . . . ?
C29 C28 C34 N2 -50.6(5) . . . . ?
C34 N2 C35 C36 89.3(5) . . . . ?
Ba1 N2 C35 C36 -50.9(4) . . . . ?
Ba2 N2 C35 C36 -155.1(3) . . . . ?
C34 N2 C35 C40 -90.4(5) . . . . ?
Ba1 N2 C35 C40 129.4(4) . . . . ?
Ba2 N2 C35 C40 25.2(6) . . . . ?
N2 C35 C36 C37 173.8(4) . . . . ?
C40 C35 C36 C37 -6.5(6) . . . . ?
N2 C35 C36 C41 -8.5(6) . . . . ?
C40 C35 C36 C41 171.2(4) . . . . ?
C35 C36 C37 C38 2.4(8) . . . . ?
C41 C36 C37 C38 -175.4(5) . . . . ?
C36 C37 C38 C39 1.9(9) . . . . ?
C37 C38 C39 C40 -1.8(9) . . . . ?
C38 C39 C40 C35 -2.5(8) . . . . ?
C38 C39 C40 C44 176.6(5) . . . . ?
N2 C35 C40 C39 -173.7(4) . . . . ?
C36 C35 C40 C39 6.6(7) . . . . ?
N2 C35 C40 C44 7.2(6) . . . . ?
C36 C35 C40 C44 -172.5(4) . . . . ?
C37 C36 C41 C42 -54.7(6) . . . . ?
C35 C36 C41 C42 127.6(5) . . . . ?
C37 C36 C41 C43 68.7(6) . . . . ?
C35 C36 C41 C43 -109.0(5) . . . . ?
C39 C40 C44 C45 76.9(6) . . . . ?
C35 C40 C44 C45 -104.0(5) . . . . ?
C39 C40 C44 C46 -49.7(7) . . . . ?
C35 C40 C44 C46 129.4(5) . . . . ?
C63 N11 C51 C52 102.2(5) . . . . ?
Si11 N11 C51 C52 -77.2(5) . . . . ?
C63 N11 C51 C56 -77.5(5) . . . . ?
Si11 N11 C51 C56 103.1(4) . . . . ?
C56 C51 C52 C53 1.4(7) . . . . ?
N11 C51 C52 C53 -178.3(5) . . . . ?
C56 C51 C52 C57 -179.3(4) . . . . ?
N11 C51 C52 C57 1.1(7) . . . . ?
C51 C52 C53 C54 0.0(10) . . . . ?
C57 C52 C53 C54 -179.4(7) . . . . ?
C52 C53 C54 C55 -0.5(13) . . . . ?
C53 C54 C55 C56 -0.4(14) . . . . ?
C54 C55 C56 C51 1.8(10) . . . . ?
C54 C55 C56 C60 -177.5(7) . . . . ?
C52 C51 C56 C55 -2.3(8) . . . . ?
N11 C51 C56 C55 177.4(5) . . . . ?
C52 C51 C56 C60 177.0(5) . . . . ?
N11 C51 C56 C60 -3.4(7) . . . . ?
C53 C52 C57 C59 -70.0(7) . . . . ?
C51 C52 C57 C59 110.7(5) . . . . ?
C53 C52 C57 C58 53.7(7) . . . . ?
C51 C52 C57 C58 -125.6(5) . . . . ?
C55 C56 C60 C61 59.0(7) . . . . ?
C51 C56 C60 C61 -120.2(5) . . . . ?
C55 C56 C60 C62 -64.8(7) . . . . ?
C51 C56 C60 C62 115.9(5) . . . . ?
C51 N11 C63 C64 -63.8(5) . . . . ?
Si11 N11 C63 C64 115.6(3) . . . . ?
N11 C63 C64 C65 103.8(4) . . . . ?
N11 C63 C64 C69 -76.5(5) . . . . ?
C69 C64 C65 C66 -0.6(6) . . . . ?
C63 C64 C65 C66 179.1(4) . . . . ?
C64 C65 C66 C67 -1.0(7) . . . . ?
C64 C65 C66 C70 179.0(4) . . . . ?
C65 C66 C67 C68 1.1(7) . . . . ?
C70 C66 C67 C68 -178.9(4) . . . . ?
C66 C67 C68 C69 0.4(7) . . . . ?
C66 C67 C68 C74 179.5(5) . . . . ?
C66 C67 C68 Ba2 -79.1(5) . . . . ?
C79 N12 C69 C68 -1.5(5) . . . . ?
Ba2 N12 C69 C68 79.3(3) . . . . ?
C79 N12 C69 C64 -179.6(4) . . . . ?
Ba2 N12 C69 C64 -98.8(4) . . . . ?
C79 N12 C69 Ba2 -80.8(3) . . . . ?
C67 C68 C69 N12 179.7(4) . . . . ?
C74 C68 C69 N12 0.4(5) . . . . ?
Ba2 C68 C69 N12 -65.4(3) . . . . ?
C67 C68 C69 C64 -2.1(6) . . . . ?
C74 C68 C69 C64 178.6(4) . . . . ?
Ba2 C68 C69 C64 112.8(4) . . . . ?
C67 C68 C69 Ba2 -114.8(4) . . . . ?
C74 C68 C69 Ba2 65.8(3) . . . . ?
C65 C64 C69 N12 -179.9(4) . . . . ?
C63 C64 C69 N12 0.4(6) . . . . ?
C65 C64 C69 C68 2.1(6) . . . . ?
C63 C64 C69 C68 -177.6(4) . . . . ?
C65 C64 C69 Ba2 103.6(4) . . . . ?
C63 C64 C69 Ba2 -76.1(4) . . . . ?
C67 C66 C70 C71 0.2(8) . . . . ?
C65 C66 C70 C71 -179.8(6) . . . . ?
C67 C66 C70 C72 -119.5(6) . . . . ?
C65 C66 C70 C72 60.5(6) . . . . ?
C67 C66 C70 C73 121.7(6) . . . . ?
C65 C66 C70 C73 -58.3(6) . . . . ?
C67 C68 C74 C75 4.6(9) . . . . ?
C69 C68 C74 C75 -176.2(5) . . . . ?
Ba2 C68 C74 C75 -117.3(5) . . . . ?
C67 C68 C74 C79 -178.4(5) . . . . ?
C69 C68 C74 C79 0.9(5) . . . . ?
Ba2 C68 C74 C79 59.8(3) . . . . ?
C67 C68 C74 Ba2 121.8(5) . . . . ?
C69 C68 C74 Ba2 -58.9(3) . . . . ?
C68 C74 C75 C76 175.7(5) . . . . ?
C79 C74 C75 C76 -1.0(7) . . . . ?
Ba2 C74 C75 C76 73.4(5) . . . . ?
C74 C75 C76 C77 1.2(7) . . . . ?
C74 C75 C76 C80 -175.6(4) . . . . ?
C75 C76 C77 C78 -0.6(7) . . . . ?
C80 C76 C77 C78 176.2(4) . . . . ?
C76 C77 C78 C79 -0.1(7) . . . . ?
C76 C77 C78 C84 -179.9(4) . . . . ?
C69 N12 C79 C78 177.0(4) . . . . ?
Ba2 N12 C79 C78 93.8(4) . . . . ?
C69 N12 C79 C74 2.1(5) . . . . ?
Ba2 N12 C79 C74 -81.1(3) . . . . ?
C69 N12 C79 Ba2 83.2(3) . . . . ?
C77 C78 C79 N12 -174.4(4) . . . . ?
C84 C78 C79 N12 5.4(7) . . . . ?
C77 C78 C79 C74 0.3(6) . . . . ?
C84 C78 C79 C74 -179.9(4) . . . . ?
C77 C78 C79 Ba2 -97.8(4) . . . . ?
C84 C78 C79 Ba2 82.0(4) . . . . ?
C75 C74 C79 N12 175.7(4) . . . . ?
C68 C74 C79 N12 -2.0(5) . . . . ?
Ba2 C74 C79 N12 68.7(3) . . . . ?
C75 C74 C79 C78 0.3(6) . . . . ?
C68 C74 C79 C78 -177.4(4) . . . . ?
Ba2 C74 C79 C78 -106.7(4) . . . . ?
C75 C74 C79 Ba2 107.0(4) . . . . ?
C68 C74 C79 Ba2 -70.6(3) . . . . ?
C75 C76 C80 C81B 179.5(18) . . . . ?
C77 C76 C80 C81B 2.9(18) . . . . ?
C75 C76 C80 C81 -2.6(8) . . . . ?
C77 C76 C80 C81 -179.2(6) . . . . ?
C75 C76 C80 C83B 51.7(13) . . . . ?
C77 C76 C80 C83B -125.0(12) . . . . ?
C75 C76 C80 C83 -128.0(6) . . . . ?
C77 C76 C80 C83 55.4(7) . . . . ?
C75 C76 C80 C82 115.9(5) . . . . ?
C77 C76 C80 C82 -60.7(6) . . . . ?
C75 C76 C80 C82B -64.8(10) . . . . ?
C77 C76 C80 C82B 118.6(10) . . . . ?
C85 N13 C84 C78 157.2(4) . . . . ?
Si13 N13 C84 C78 -29.5(5) . . . . ?
C77 C78 C84 N13 -78.6(5) . . . . ?
C79 C78 C84 N13 101.6(4) . . . . ?
C84 N13 C85 C86 88.3(5) . . . . ?
Si13 N13 C85 C86 -85.5(5) . . . . ?
C84 N13 C85 C90 -90.5(5) . . . . ?
Si13 N13 C85 C90 95.7(4) . . . . ?
C90 C85 C86 C87 -0.8(7) . . . . ?
N13 C85 C86 C87 -179.5(4) . . . . ?
C90 C85 C86 C91 176.0(4) . . . . ?
N13 C85 C86 C91 -2.8(7) . . . . ?
C85 C86 C87 C88 -0.6(8) . . . . ?
C91 C86 C87 C88 -177.5(5) . . . . ?
C86 C87 C88 C89 1.1(8) . . . . ?
C87 C88 C89 C90 -0.2(8) . . . . ?
C88 C89 C90 C85 -1.2(7) . . . . ?
C88 C89 C90 C94 176.9(5) . . . . ?
C86 C85 C90 C89 1.6(7) . . . . ?
N13 C85 C90 C89 -179.6(4) . . . . ?
C86 C85 C90 C94 -176.4(4) . . . . ?
N13 C85 C90 C94 2.4(6) . . . . ?
C87 C86 C91 C93 68.1(6) . . . . ?
C85 C86 C91 C93 -108.6(5) . . . . ?
C87 C86 C91 C92 -57.4(6) . . . . ?
C85 C86 C91 C92 125.9(5) . . . . ?
C89 C90 C94 C95 -70.6(5) . . . . ?
C85 C90 C94 C95 107.4(5) . . . . ?
C89 C90 C94 C96 53.2(6) . . . . ?
C85 C90 C94 C96 -128.9(5) . . . . ?
N11 Si11 C101 C102 89.0(6) . . . . ?
N11 Si11 C101 C106 -88.6(6) . . . . ?
C106 C101 C102 C103 0.6(10) . . . . ?
Si11 C101 C102 C103 -177.0(5) . . . . ?
C101 C102 C103 C104 -0.6(11) . . . . ?
C102 C103 C104 C105 0.4(11) . . . . ?
C103 C104 C105 C106 -0.4(11) . . . . ?
C104 C105 C106 C101 0.4(10) . . . . ?
C102 C101 C106 C105 -0.5(10) . . . . ?
Si11 C101 C106 C105 177.2(5) . . . . ?
N13 Si13 C111 C116 -73.4(5) . . . . ?
N13 Si13 C111 C112 105.5(5) . . . . ?
C116 C111 C112 C113 1.5(9) . . . . ?
Si13 C111 C112 C113 -177.5(6) . . . . ?
C111 C112 C113 C114 -0.9(12) . . . . ?
C112 C113 C114 C115 0.5(12) . . . . ?
C113 C114 C115 C116 -0.7(12) . . . . ?
C112 C111 C116 C115 -1.7(9) . . . . ?
Si13 C111 C116 C115 177.3(5) . . . . ?
C114 C115 C116 C111 1.4(10) . . . . ?
C204 O201 C201 C202 0.4(6) . . . . ?
Ba1 O201 C201 C202 161.5(4) . . . . ?
O201 C201 C202 C203 -21.3(6) . . . . ?
C201 C202 C203 C204 32.7(6) . . . . ?
C201 O201 C204 C203 20.7(6) . . . . ?
Ba1 O201 C204 C203 -139.7(4) . . . . ?
C202 C203 C204 O201 -33.1(6) . . . . ?
C214 O211 C211 C212 0.5(12) . . . . ?
Ba1 O211 C211 C212 -166.5(9) . . . . ?
O211 C211 C212 C213 -23.2(14) . . . . ?
C211 C212 C213 C214 35.0(14) . . . . ?
C211 O211 C214 C213 18.9(11) . . . . ?
Ba1 O211 C214 C213 -177.2(5) . . . . ?
C212 C213 C214 O211 -34.3(13) . . . . ?
C224 O221 C221 C222 30.4(19) . . . . ?
Ba1 O221 C221 C222 -137.2(12) . . . . ?
O221 C221 C222 C223 -46(2) . . . . ?
C221 C222 C223 C224 41(3) . . . . ?
C221 O221 C224 C223 -7(2) . . . . ?
Ba1 O221 C224 C223 160.7(12) . . . . ?
C222 C223 C224 O221 -21(3) . . . . ?

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR PC278                                                  #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
####################################################################### 
# 
# 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_PC459
_database_code_depnum_ccdc_archive 'CCDC 2004125'
loop_
_audit_author_name
_audit_author_address
'Marie Cordier'
;Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2020-07-29 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 05 novembre 2019                                         #
#------------------------------------------------------------------------------#


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C50 H67 Mg N3'
_chemical_formula_sum            'C50 H67 Mg N3'
_chemical_formula_weight         734.37
_chemical_compound_source        'synthesis as described'

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


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

_cell_length_a                   13.2187(9)
_cell_length_b                   26.1942(16)
_cell_length_c                   13.5257(10)
_cell_angle_alpha                90
_cell_angle_beta                 109.095(3)
_cell_angle_gamma                90
_cell_volume                     4425.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9972
_cell_measurement_theta_min      2.2264
_cell_measurement_theta_max      27.8413
_cell_measurement_wavelength     0.71073


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

_diffrn_orient_matrix_UB_11      0.0410143
_diffrn_orient_matrix_UB_21      0.0497705
_diffrn_orient_matrix_UB_31      0.0474293
_diffrn_orient_matrix_UB_12      0.0081245
_diffrn_orient_matrix_UB_22      -0.0290242
_diffrn_orient_matrix_UB_32      0.0234313
_diffrn_orient_matrix_UB_13      0.0746257
_diffrn_orient_matrix_UB_23      0.0019857
_diffrn_orient_matrix_UB_33      -0.0234159


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

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1600
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.076
_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  0.700
_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_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  0.0843
_diffrn_reflns_av_uneti/neti     0.0769
_diffrn_reflns_number            34365
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.226
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_reflns_number_total             10030
_reflns_number_gt                6212
_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    
'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
_computing_publication_material  
'CRYSCALC (T. Roisnel, local program, ver. 2020)'

#------------------------------------------------------------------------------#
#                            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)+(0.0515P)²+5.5510P] 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         10030
_refine_ls_number_parameters     594
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.1286
_refine_ls_R_factor_gt           0.0678
_refine_ls_wR_factor_ref         0.1762
_refine_ls_wR_factor_gt          0.1461
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.065

#------------------------------------------------------------------------------#
#               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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.36869(6) 0.37154(3) 0.28186(6) 0.0221(2) Uani 1 1 d . . . . .
N1 N 0.21117(16) 0.41361(8) 0.23659(16) 0.0216(5) Uani 1 1 d . . . . .
N2 N 0.35384(15) 0.36479(7) 0.42593(15) 0.0189(4) Uani 1 1 d . . . . .
N3 N 0.54594(15) 0.37101(8) 0.36786(16) 0.0201(4) Uani 1 1 d . . . . .
C1 C 0.3667(3) 0.53452(17) 0.1401(4) 0.0789(14) Uani 1 1 d . . . . .
H1A H 0.330648 0.555250 0.078324 0.118 Uiso 1 1 calc R U . . .
H1B H 0.406096 0.506767 0.120549 0.118 Uiso 1 1 calc R U . . .
H1C H 0.416712 0.555939 0.193475 0.118 Uiso 1 1 calc R U . . .
C2 C 0.2836(2) 0.51212(12) 0.1838(3) 0.0421(8) Uani 1 1 d . . . . .
H2 H 0.321881 0.489906 0.244708 0.051 Uiso 1 1 calc R U . . .
C3 C 0.2298(3) 0.55494(14) 0.2234(3) 0.0551(9) Uani 1 1 d . . . . .
H3A H 0.190318 0.576829 0.164661 0.083 Uiso 1 1 calc R U . . .
H3B H 0.284170 0.575225 0.275146 0.083 Uiso 1 1 calc R U . . .
H3C H 0.179963 0.540435 0.255901 0.083 Uiso 1 1 calc R U . . .
C4 C 0.2012(2) 0.47952(11) 0.1042(2) 0.0300(6) Uani 1 1 d . . . . .
C5 C 0.1560(3) 0.49730(12) 0.0017(2) 0.0392(7) Uani 1 1 d . . . . .
H5 H 0.177745 0.529437 -0.016998 0.047 Uiso 1 1 calc R U . . .
C6 C 0.0808(3) 0.46919(12) -0.0724(2) 0.0406(8) Uani 1 1 d . . . . .
H6 H 0.050636 0.481941 -0.141613 0.049 Uiso 1 1 calc R U . . .
C7 C 0.0491(2) 0.42246(11) -0.0463(2) 0.0345(7) Uani 1 1 d . . . . .
H7 H -0.002261 0.403124 -0.098471 0.041 Uiso 1 1 calc R U . . .
C8 C 0.0905(2) 0.40269(10) 0.0551(2) 0.0254(6) Uani 1 1 d . . . . .
C9 C 0.16603(19) 0.43256(10) 0.13034(19) 0.0232(5) Uani 1 1 d . . . . .
C10 C 0.0536(2) 0.35056(11) 0.0781(2) 0.0298(6) Uani 1 1 d . . . . .
H10 H 0.107782 0.337435 0.143506 0.036 Uiso 1 1 calc R U . . .
C11 C 0.0449(3) 0.31169(12) -0.0096(3) 0.0437(8) Uani 1 1 d . . . . .
H11A H -0.014453 0.321233 -0.072139 0.066 Uiso 1 1 calc R U . . .
H11B H 0.031870 0.277604 0.013594 0.066 Uiso 1 1 calc R U . . .
H11C H 0.111859 0.311464 -0.025965 0.066 Uiso 1 1 calc R U . . .
C12 C -0.0542(2) 0.35373(13) 0.0972(3) 0.0432(8) Uani 1 1 d . . . . .
H12A H -0.046950 0.375438 0.158147 0.065 Uiso 1 1 calc R U . . .
H12B H -0.076641 0.319427 0.110172 0.065 Uiso 1 1 calc R U . . .
H12C H -0.107984 0.368367 0.035511 0.065 Uiso 1 1 calc R U . . .
C13 C 0.14777(19) 0.41664(9) 0.29184(19) 0.0212(5) Uani 1 1 d . . . . .
H13 H 0.081743 0.433916 0.260972 0.025 Uiso 1 1 calc R U . . .
C14 C 0.16761(18) 0.39630(9) 0.39605(19) 0.0197(5) Uani 1 1 d . . . . .
C15 C 0.0879(2) 0.40134(10) 0.44320(19) 0.0237(5) Uani 1 1 d . . . . .
H15 H 0.023280 0.418251 0.405168 0.028 Uiso 1 1 calc R U . . .
C16 C 0.09849(19) 0.38276(10) 0.54345(19) 0.0225(5) Uani 1 1 d . . . . .
C17 C 0.19392(19) 0.35807(9) 0.59919(19) 0.0220(5) Uani 1 1 d . . . . .
H17 H 0.203374 0.345153 0.667257 0.026 Uiso 1 1 calc R U . . .
C18 C 0.27528(19) 0.35229(9) 0.55551(18) 0.0196(5) Uani 1 1 d . . . . .
C19 C 0.26313(18) 0.37154(9) 0.45437(18) 0.0177(5) Uani 1 1 d . . . . .
C20 C 0.0076(2) 0.39053(11) 0.5895(2) 0.0294(6) Uani 1 1 d . . . . .
C21A C -0.0079(10) 0.4517(4) 0.5983(9) 0.031(3) Uani 0.404(3) 1 d . U P A 1
H21A H 0.062298 0.467954 0.628129 0.047 Uiso 0.404(3) 1 calc R U P A 1
H21B H -0.051159 0.458309 0.643541 0.047 Uiso 0.404(3) 1 calc R U P A 1
H21C H -0.044233 0.465727 0.528487 0.047 Uiso 0.404(3) 1 calc R U P A 1
C22A C -0.0891(7) 0.3537(4) 0.5237(7) 0.028(2) Uani 0.404(3) 1 d . U P A 1
H22A H -0.108414 0.361612 0.448977 0.043 Uiso 0.404(3) 1 calc R U P A 1
H22B H -0.151319 0.359067 0.546637 0.043 Uiso 0.404(3) 1 calc R U P A 1
H22C H -0.066150 0.317956 0.535480 0.043 Uiso 0.404(3) 1 calc R U P A 1
C23A C 0.0404(6) 0.3781(3) 0.7031(6) 0.022(2) Uani 0.404(3) 1 d . U P A 1
H23A H 0.071136 0.343745 0.714843 0.033 Uiso 0.404(3) 1 calc R U P A 1
H23B H -0.022314 0.379626 0.726465 0.033 Uiso 0.404(3) 1 calc R U P A 1
H23C H 0.093908 0.402929 0.742607 0.033 Uiso 0.404(3) 1 calc R U P A 1
C21B C -0.0243(9) 0.4439(4) 0.5851(9) 0.047(3) Uani 0.497(3) 1 d . U P A 2
H21D H -0.034586 0.457475 0.514992 0.070 Uiso 0.497(3) 1 calc R U P A 2
H21E H 0.031599 0.463549 0.636773 0.070 Uiso 0.497(3) 1 calc R U P A 2
H21F H -0.091497 0.446703 0.600726 0.070 Uiso 0.497(3) 1 calc R U P A 2
C22B C -0.0947(5) 0.3698(3) 0.5197(5) 0.0251(16) Uani 0.497(3) 1 d . U P A 2
H22D H -0.151157 0.375905 0.550621 0.038 Uiso 0.497(3) 1 calc R U P A 2
H22E H -0.087380 0.333013 0.510761 0.038 Uiso 0.497(3) 1 calc R U P A 2
H22F H -0.113589 0.386728 0.451474 0.038 Uiso 0.497(3) 1 calc R U P A 2
C23B C 0.0320(6) 0.3632(3) 0.6986(6) 0.0268(18) Uani 0.497(3) 1 d . U P A 2
H23D H 0.094837 0.378959 0.749478 0.040 Uiso 0.497(3) 1 calc R U P A 2
H23E H 0.046042 0.326929 0.691270 0.040 Uiso 0.497(3) 1 calc R U P A 2
H23F H -0.029891 0.366797 0.722854 0.040 Uiso 0.497(3) 1 calc R U P A 2
C21C C -0.098(3) 0.4094(18) 0.510(3) 0.065(10) Uani 0.099(3) 1 d . U P A 3
H21G H -0.085867 0.441659 0.479098 0.098 Uiso 0.099(3) 1 calc R U P A 3
H21H H -0.151095 0.414808 0.545801 0.098 Uiso 0.099(3) 1 calc R U P A 3
H21I H -0.125359 0.383851 0.454831 0.098 Uiso 0.099(3) 1 calc R U P A 3
C22C C -0.020(4) 0.340(2) 0.643(4) 0.089(12) Uani 0.099(3) 1 d . U P A 3
H22G H -0.000259 0.309357 0.610766 0.134 Uiso 0.099(3) 1 calc R U P A 3
H22H H -0.096694 0.338647 0.633319 0.134 Uiso 0.099(3) 1 calc R U P A 3
H22I H 0.020662 0.339755 0.718252 0.134 Uiso 0.099(3) 1 calc R U P A 3
C23C C 0.040(3) 0.4358(15) 0.663(3) 0.059(9) Uani 0.099(3) 1 d . U P A 3
H23G H 0.100917 0.426166 0.724710 0.088 Uiso 0.099(3) 1 calc R U P A 3
H23H H -0.020220 0.446054 0.685797 0.088 Uiso 0.099(3) 1 calc R U P A 3
H23I H 0.060885 0.464348 0.627267 0.088 Uiso 0.099(3) 1 calc R U P A 3
C24 C 0.38343(19) 0.33266(9) 0.59407(19) 0.0195(5) Uani 1 1 d . . . . .
C25 C 0.4471(2) 0.31137(9) 0.6885(2) 0.0232(5) Uani 1 1 d . . . . .
H25 H 0.416875 0.304762 0.742009 0.028 Uiso 1 1 calc R U . . .
C26 C 0.5550(2) 0.29959(9) 0.70570(19) 0.0227(5) Uani 1 1 d . . . . .
C27 C 0.5963(2) 0.31109(9) 0.6255(2) 0.0238(5) Uani 1 1 d . . . . .
H27 H 0.669718 0.303999 0.636829 0.029 Uiso 1 1 calc R U . . .
C28 C 0.53549(19) 0.33258(9) 0.52909(19) 0.0204(5) Uani 1 1 d . . . . .
C29 C 0.42674(18) 0.34244(9) 0.51260(18) 0.0185(5) Uani 1 1 d . . . . .
C30 C 0.6253(2) 0.27867(10) 0.8122(2) 0.0280(6) Uani 1 1 d . . . . .
C31 C 0.7319(2) 0.25734(14) 0.8080(3) 0.0465(8) Uani 1 1 d . . . . .
H31A H 0.772100 0.242396 0.875942 0.070 Uiso 1 1 calc R U . . .
H31B H 0.773890 0.284980 0.791691 0.070 Uiso 1 1 calc R U . . .
H31C H 0.717949 0.231007 0.753693 0.070 Uiso 1 1 calc R U . . .
C32 C 0.6505(3) 0.32245(12) 0.8916(2) 0.0419(8) Uani 1 1 d . . . . .
H32A H 0.583749 0.335571 0.898534 0.063 Uiso 1 1 calc R U . . .
H32B H 0.687156 0.349887 0.867483 0.063 Uiso 1 1 calc R U . . .
H32C H 0.696847 0.309915 0.959612 0.063 Uiso 1 1 calc R U . . .
C33 C 0.5673(2) 0.23649(11) 0.8502(2) 0.0394(8) Uani 1 1 d . . . . .
H33A H 0.501617 0.250270 0.858480 0.059 Uiso 1 1 calc R U . . .
H33B H 0.613957 0.223464 0.917642 0.059 Uiso 1 1 calc R U . . .
H33C H 0.549150 0.208673 0.798961 0.059 Uiso 1 1 calc R U . . .
C34 C 0.58912(19) 0.34861(9) 0.45726(19) 0.0220(5) Uani 1 1 d . . . . .
H34 H 0.663827 0.342099 0.477461 0.026 Uiso 1 1 calc R U . . .
C35 C 0.62174(19) 0.38877(10) 0.31891(19) 0.0236(5) Uani 1 1 d . . . . .
C36 C 0.6657(2) 0.35475(11) 0.2647(2) 0.0288(6) Uani 1 1 d . . . . .
C37 C 0.7392(2) 0.37446(14) 0.2195(2) 0.0421(8) Uani 1 1 d . . . . .
H37 H 0.770779 0.352359 0.182080 0.051 Uiso 1 1 calc R U . . .
C38 C 0.7661(3) 0.42554(14) 0.2287(3) 0.0478(9) Uani 1 1 d . . . . .
H38 H 0.816139 0.438207 0.197836 0.057 Uiso 1 1 calc R U . . .
C39 C 0.7214(2) 0.45836(13) 0.2823(3) 0.0432(8) Uani 1 1 d . . . . .
H39 H 0.740772 0.493425 0.287542 0.052 Uiso 1 1 calc R U . . .
C40 C 0.6478(2) 0.44100(11) 0.3289(2) 0.0300(6) Uani 1 1 d . . . . .
C41 C 0.6382(2) 0.29827(11) 0.2541(2) 0.0330(6) Uani 1 1 d . . . . .
H41 H 0.571024 0.293320 0.271785 0.040 Uiso 1 1 calc R U . . .
C42 C 0.6175(3) 0.27884(14) 0.1422(2) 0.0482(9) Uani 1 1 d . . . . .
H42A H 0.565537 0.301180 0.092810 0.072 Uiso 1 1 calc R U . . .
H42B H 0.589026 0.244008 0.135948 0.072 Uiso 1 1 calc R U . . .
H42C H 0.684745 0.278920 0.126385 0.072 Uiso 1 1 calc R U . . .
C43 C 0.7266(3) 0.26597(13) 0.3305(3) 0.0479(8) Uani 1 1 d . . . . .
H43A H 0.794246 0.271560 0.317122 0.072 Uiso 1 1 calc R U . . .
H43B H 0.707153 0.229775 0.320603 0.072 Uiso 1 1 calc R U . . .
H43C H 0.734723 0.275983 0.402514 0.072 Uiso 1 1 calc R U . . .
C44 C 0.6011(2) 0.47682(11) 0.3914(2) 0.0363(7) Uani 1 1 d . . . . .
H44 H 0.524204 0.467406 0.376251 0.044 Uiso 1 1 calc R U . . .
C45 C 0.6053(4) 0.53254(13) 0.3628(3) 0.0649(11) Uani 1 1 d . . . . .
H45A H 0.560890 0.552705 0.393877 0.097 Uiso 1 1 calc R U . . .
H45B H 0.578200 0.536284 0.286573 0.097 Uiso 1 1 calc R U . . .
H45C H 0.679413 0.544671 0.389630 0.097 Uiso 1 1 calc R U . . .
C46 C 0.6569(3) 0.47182(14) 0.5092(3) 0.0535(9) Uani 1 1 d . . . . .
H46A H 0.648454 0.436889 0.531236 0.080 Uiso 1 1 calc R U . . .
H46B H 0.624920 0.495833 0.545981 0.080 Uiso 1 1 calc R U . . .
H46C H 0.733263 0.479516 0.525948 0.080 Uiso 1 1 calc R U . . .
C47A C 0.3551(9) 0.3408(3) 0.1358(8) 0.031(2) Uani 0.762(7) 1 d . . P B 1
H47A H 0.403374 0.310974 0.145987 0.037 Uiso 0.762(7) 1 calc R U P B 1
H47B H 0.280908 0.328464 0.102633 0.037 Uiso 0.762(7) 1 calc R U P B 1
C48A C 0.3821(4) 0.37848(19) 0.0607(3) 0.0305(10) Uani 0.762(7) 1 d . . P B 1
H48A H 0.347022 0.411443 0.064703 0.037 Uiso 0.762(7) 1 calc R U P B 1
H48B H 0.460362 0.384475 0.086637 0.037 Uiso 0.762(7) 1 calc R U P B 1
C49A C 0.3509(3) 0.36331(16) -0.0532(3) 0.0374(10) Uani 0.762(7) 1 d . . P B 1
H49A H 0.273703 0.354705 -0.078963 0.045 Uiso 0.762(7) 1 calc R U P B 1
H49B H 0.391231 0.332291 -0.059260 0.045 Uiso 0.762(7) 1 calc R U P B 1
C50A C 0.3723(4) 0.40495(19) -0.1220(4) 0.0499(13) Uani 0.762(7) 1 d . . P B 1
H50A H 0.330598 0.435408 -0.118365 0.075 Uiso 0.762(7) 1 calc R U P B 1
H50B H 0.351430 0.392894 -0.194471 0.075 Uiso 0.762(7) 1 calc R U P B 1
H50C H 0.448727 0.413419 -0.097447 0.075 Uiso 0.762(7) 1 calc R U P B 1
C47B C 0.355(3) 0.3269(11) 0.135(2) 0.031(5) Uani 0.238(7) 1 d . . P B 2
H47C H 0.419083 0.304799 0.151221 0.038 Uiso 0.238(7) 1 calc R U P B 2
H47D H 0.292422 0.304000 0.122058 0.038 Uiso 0.238(7) 1 calc R U P B 2
C48B C 0.3441(13) 0.3538(7) 0.0349(10) 0.045(4) Uani 0.238(7) 1 d . . P B 2
H48C H 0.269513 0.365990 0.003890 0.054 Uiso 0.238(7) 1 calc R U P B 2
H48D H 0.358004 0.329090 -0.014633 0.054 Uiso 0.238(7) 1 calc R U P B 2
C49B C 0.4206(14) 0.3993(7) 0.0479(13) 0.056(4) Uani 0.238(7) 1 d . . P B 2
H49C H 0.495290 0.386718 0.074016 0.067 Uiso 0.238(7) 1 calc R U P B 2
H49D H 0.410473 0.422730 0.101426 0.067 Uiso 0.238(7) 1 calc R U P B 2
C50B C 0.4041(18) 0.4296(9) -0.0542(16) 0.078(6) Uani 0.238(7) 1 d . . P B 2
H50D H 0.431767 0.409699 -0.101162 0.117 Uiso 0.238(7) 1 calc R U P B 2
H50E H 0.442376 0.462158 -0.037919 0.117 Uiso 0.238(7) 1 calc R U P B 2
H50F H 0.327506 0.436057 -0.088430 0.117 Uiso 0.238(7) 1 calc R U P B 2



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N2 2.029(2) . ?
Mg1 C47A 2.086(12) . ?
Mg1 N3 2.249(2) . ?
Mg1 N1 2.256(2) . ?
Mg1 C47B 2.26(3) . ?
N1 C13 1.295(3) . ?
N1 C9 1.451(3) . ?
N2 C29 1.381(3) . ?
N2 C19 1.385(3) . ?
N3 C34 1.296(3) . ?
N3 C35 1.447(3) . ?
C1 C2 1.524(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.517(5) . ?
C2 C4 1.519(4) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.398(4) . ?
C4 C9 1.401(4) . ?
C5 C6 1.373(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.377(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.398(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.407(4) . ?
C8 C10 1.516(4) . ?
C10 C12 1.531(4) . ?
C10 C11 1.538(4) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.448(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.405(4) . ?
C14 C19 1.409(3) . ?
C15 C16 1.404(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.398(3) . ?
C16 C20 1.537(4) . ?
C17 C18 1.394(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.417(3) . ?
C18 C24 1.447(3) . ?
C20 C21B 1.457(11) . ?
C20 C22B 1.477(7) . ?
C20 C23A 1.488(8) . ?
C20 C23C 1.52(4) . ?
C20 C21C 1.54(4) . ?
C20 C23B 1.575(7) . ?
C20 C22A 1.617(9) . ?
C20 C22C 1.62(5) . ?
C20 C21A 1.625(11) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C21C H21G 0.9800 . ?
C21C H21H 0.9800 . ?
C21C H21I 0.9800 . ?
C22C H22G 0.9800 . ?
C22C H22H 0.9800 . ?
C22C H22I 0.9800 . ?
C23C H23G 0.9800 . ?
C23C H23H 0.9800 . ?
C23C H23I 0.9800 . ?
C24 C25 1.396(3) . ?
C24 C29 1.421(3) . ?
C25 C26 1.402(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.397(4) . ?
C26 C30 1.537(3) . ?
C27 C28 1.407(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.405(3) . ?
C28 C34 1.440(3) . ?
C30 C33 1.527(4) . ?
C30 C32 1.532(4) . ?
C30 C31 1.534(4) . ?
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 H34 0.9500 . ?
C35 C36 1.395(4) . ?
C35 C40 1.407(4) . ?
C36 C37 1.406(4) . ?
C36 C41 1.519(4) . ?
C37 C38 1.380(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.376(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.397(4) . ?
C39 H39 0.9500 . ?
C40 C44 1.522(4) . ?
C41 C42 1.534(4) . ?
C41 C43 1.536(4) . ?
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 . ?
C44 C45 1.515(4) . ?
C44 C46 1.527(4) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47A C48A 1.539(9) . ?
C47A H47A 0.9900 . ?
C47A H47B 0.9900 . ?
C48A C49A 1.512(6) . ?
C48A H48A 0.9900 . ?
C48A H48B 0.9900 . ?
C49A C50A 1.519(6) . ?
C49A H49A 0.9900 . ?
C49A H49B 0.9900 . ?
C50A H50A 0.9800 . ?
C50A H50B 0.9800 . ?
C50A H50C 0.9800 . ?
C47B C48B 1.49(3) . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C48B C49B 1.54(3) . ?
C48B H48C 0.9900 . ?
C48B H48D 0.9900 . ?
C49B C50B 1.54(3) . ?
C49B H49C 0.9900 . ?
C49B H49D 0.9900 . ?
C50B H50D 0.9800 . ?
C50B H50E 0.9800 . ?
C50B H50F 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
N2 Mg1 C47A 150.5(2) . . ?
N2 Mg1 N3 85.09(8) . . ?
C47A Mg1 N3 103.9(3) . . ?
N2 Mg1 N1 86.13(8) . . ?
C47A Mg1 N1 98.4(3) . . ?
N3 Mg1 N1 148.87(8) . . ?
N2 Mg1 C47B 142.5(7) . . ?
N3 Mg1 C47B 102.8(9) . . ?
N1 Mg1 C47B 102.3(9) . . ?
C13 N1 C9 114.6(2) . . ?
C13 N1 Mg1 125.98(16) . . ?
C9 N1 Mg1 118.67(16) . . ?
C29 N2 C19 104.21(19) . . ?
C29 N2 Mg1 126.32(16) . . ?
C19 N2 Mg1 128.32(15) . . ?
C34 N3 C35 114.4(2) . . ?
C34 N3 Mg1 123.46(17) . . ?
C35 N3 Mg1 121.43(15) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C4 110.8(3) . . ?
C3 C2 C1 109.4(3) . . ?
C4 C2 C1 112.5(3) . . ?
C3 C2 H2 108.0 . . ?
C4 C2 H2 108.0 . . ?
C1 C2 H2 108.0 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C9 118.3(3) . . ?
C5 C4 C2 119.4(3) . . ?
C9 C4 C2 122.3(2) . . ?
C6 C5 C4 121.2(3) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 119.9(3) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C8 121.8(3) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 H7 119.1 . . ?
C7 C8 C9 117.4(3) . . ?
C7 C8 C10 119.1(2) . . ?
C9 C8 C10 123.5(2) . . ?
C4 C9 C8 121.4(2) . . ?
C4 C9 N1 119.2(2) . . ?
C8 C9 N1 119.4(2) . . ?
C8 C10 C12 111.4(2) . . ?
C8 C10 C11 112.7(2) . . ?
C12 C10 C11 109.1(2) . . ?
C8 C10 H10 107.8 . . ?
C12 C10 H10 107.8 . . ?
C11 C10 H10 107.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 126.4(2) . . ?
N1 C13 H13 116.8 . . ?
C14 C13 H13 116.8 . . ?
C15 C14 C19 117.2(2) . . ?
C15 C14 C13 118.9(2) . . ?
C19 C14 C13 123.9(2) . . ?
C16 C15 C14 123.6(2) . . ?
C16 C15 H15 118.2 . . ?
C14 C15 H15 118.2 . . ?
C17 C16 C15 117.9(2) . . ?
C17 C16 C20 122.0(2) . . ?
C15 C16 C20 120.1(2) . . ?
C18 C17 C16 120.4(2) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 120.7(2) . . ?
C17 C18 C24 134.0(2) . . ?
C19 C18 C24 105.1(2) . . ?
N2 C19 C14 127.0(2) . . ?
N2 C19 C18 112.8(2) . . ?
C14 C19 C18 120.1(2) . . ?
C21B C20 C22B 97.7(5) . . ?
C21B C20 C16 111.4(5) . . ?
C22B C20 C16 111.5(3) . . ?
C23A C20 C16 112.8(4) . . ?
C23C C20 C16 106.2(16) . . ?
C23C C20 C21C 102(2) . . ?
C16 C20 C21C 114.3(17) . . ?
C21B C20 C23B 116.2(6) . . ?
C22B C20 C23B 107.2(4) . . ?
C16 C20 C23B 111.9(3) . . ?
C23A C20 C22A 110.4(5) . . ?
C16 C20 C22A 106.2(4) . . ?
C23C C20 C22C 114(3) . . ?
C16 C20 C22C 113.2(19) . . ?
C21C C20 C22C 107(3) . . ?
C23A C20 C21A 98.1(6) . . ?
C16 C20 C21A 107.1(5) . . ?
C22A C20 C21A 122.2(6) . . ?
C20 C21A H21A 109.5 . . ?
C20 C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C20 C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C20 C22A H22A 109.5 . . ?
C20 C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C20 C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C20 C23A H23A 109.5 . . ?
C20 C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C20 C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C20 C21B H21D 109.5 . . ?
C20 C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C20 C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C20 C22B H22D 109.5 . . ?
C20 C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C20 C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C20 C23B H23D 109.5 . . ?
C20 C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C20 C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C20 C21C H21G 109.5 . . ?
C20 C21C H21H 109.5 . . ?
H21G C21C H21H 109.5 . . ?
C20 C21C H21I 109.5 . . ?
H21G C21C H21I 109.5 . . ?
H21H C21C H21I 109.5 . . ?
C20 C22C H22G 109.5 . . ?
C20 C22C H22H 109.5 . . ?
H22G C22C H22H 109.5 . . ?
C20 C22C H22I 109.5 . . ?
H22G C22C H22I 109.5 . . ?
H22H C22C H22I 109.5 . . ?
C20 C23C H23G 109.5 . . ?
C20 C23C H23H 109.5 . . ?
H23G C23C H23H 109.5 . . ?
C20 C23C H23I 109.5 . . ?
H23G C23C H23I 109.5 . . ?
H23H C23C H23I 109.5 . . ?
C25 C24 C29 120.4(2) . . ?
C25 C24 C18 134.5(2) . . ?
C29 C24 C18 104.9(2) . . ?
C24 C25 C26 121.1(2) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C27 C26 C25 117.3(2) . . ?
C27 C26 C30 122.2(2) . . ?
C25 C26 C30 120.3(2) . . ?
C26 C27 C28 123.8(2) . . ?
C26 C27 H27 118.1 . . ?
C28 C27 H27 118.1 . . ?
C29 C28 C27 117.7(2) . . ?
C29 C28 C34 122.9(2) . . ?
C27 C28 C34 119.0(2) . . ?
N2 C29 C28 127.3(2) . . ?
N2 C29 C24 112.9(2) . . ?
C28 C29 C24 119.6(2) . . ?
C33 C30 C32 108.9(3) . . ?
C33 C30 C31 108.5(2) . . ?
C32 C30 C31 107.9(2) . . ?
C33 C30 C26 110.9(2) . . ?
C32 C30 C26 108.4(2) . . ?
C31 C30 C26 112.1(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C34 C28 126.7(2) . . ?
N3 C34 H34 116.6 . . ?
C28 C34 H34 116.6 . . ?
C36 C35 C40 122.7(2) . . ?
C36 C35 N3 120.3(2) . . ?
C40 C35 N3 117.0(2) . . ?
C35 C36 C37 117.4(3) . . ?
C35 C36 C41 122.9(2) . . ?
C37 C36 C41 119.7(3) . . ?
C38 C37 C36 120.7(3) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C39 C38 C37 120.8(3) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C38 C39 C40 121.1(3) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 H39 119.4 . . ?
C39 C40 C35 117.3(3) . . ?
C39 C40 C44 121.3(3) . . ?
C35 C40 C44 121.4(2) . . ?
C36 C41 C42 112.1(3) . . ?
C36 C41 C43 111.5(2) . . ?
C42 C41 C43 109.4(3) . . ?
C36 C41 H41 107.9 . . ?
C42 C41 H41 107.9 . . ?
C43 C41 H41 107.9 . . ?
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 . . ?
C45 C44 C40 113.4(3) . . ?
C45 C44 C46 107.6(3) . . ?
C40 C44 C46 112.4(2) . . ?
C45 C44 H44 107.7 . . ?
C40 C44 H44 107.7 . . ?
C46 C44 H44 107.7 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48A C47A Mg1 114.3(6) . . ?
C48A C47A H47A 108.7 . . ?
Mg1 C47A H47A 108.7 . . ?
C48A C47A H47B 108.7 . . ?
Mg1 C47A H47B 108.7 . . ?
H47A C47A H47B 107.6 . . ?
C49A C48A C47A 117.3(6) . . ?
C49A C48A H48A 108.0 . . ?
C47A C48A H48A 108.0 . . ?
C49A C48A H48B 108.0 . . ?
C47A C48A H48B 108.0 . . ?
H48A C48A H48B 107.2 . . ?
C48A C49A C50A 113.1(4) . . ?
C48A C49A H49A 109.0 . . ?
C50A C49A H49A 109.0 . . ?
C48A C49A H49B 109.0 . . ?
C50A C49A H49B 109.0 . . ?
H49A C49A H49B 107.8 . . ?
C49A C50A H50A 109.5 . . ?
C49A C50A H50B 109.5 . . ?
H50A C50A H50B 109.5 . . ?
C49A C50A H50C 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C48B C47B Mg1 120.7(18) . . ?
C48B C47B H47C 107.1 . . ?
Mg1 C47B H47C 107.1 . . ?
C48B C47B H47D 107.1 . . ?
Mg1 C47B H47D 107.1 . . ?
H47C C47B H47D 106.8 . . ?
C47B C48B C49B 113.4(18) . . ?
C47B C48B H48C 108.9 . . ?
C49B C48B H48C 108.9 . . ?
C47B C48B H48D 108.9 . . ?
C49B C48B H48D 108.9 . . ?
H48C C48B H48D 107.7 . . ?
C48B C49B C50B 113.6(15) . . ?
C48B C49B H49C 108.9 . . ?
C50B C49B H49C 108.9 . . ?
C48B C49B H49D 108.9 . . ?
C50B C49B H49D 108.9 . . ?
H49C C49B H49D 107.7 . . ?
C49B C50B H50D 109.5 . . ?
C49B C50B H50E 109.5 . . ?
H50D C50B H50E 109.5 . . ?
C49B C50B H50F 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 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
C3 C2 C4 C5 78.1(4) . . . . ?
C1 C2 C4 C5 -44.8(4) . . . . ?
C3 C2 C4 C9 -100.0(3) . . . . ?
C1 C2 C4 C9 137.1(3) . . . . ?
C9 C4 C5 C6 -1.4(4) . . . . ?
C2 C4 C5 C6 -179.6(3) . . . . ?
C4 C5 C6 C7 -0.3(5) . . . . ?
C5 C6 C7 C8 0.9(5) . . . . ?
C6 C7 C8 C9 0.3(4) . . . . ?
C6 C7 C8 C10 -178.9(3) . . . . ?
C5 C4 C9 C8 2.6(4) . . . . ?
C2 C4 C9 C8 -179.3(3) . . . . ?
C5 C4 C9 N1 -179.4(2) . . . . ?
C2 C4 C9 N1 -1.3(4) . . . . ?
C7 C8 C9 C4 -2.1(4) . . . . ?
C10 C8 C9 C4 177.1(2) . . . . ?
C7 C8 C9 N1 180.0(2) . . . . ?
C10 C8 C9 N1 -0.8(4) . . . . ?
C13 N1 C9 C4 106.1(3) . . . . ?
Mg1 N1 C9 C4 -83.3(3) . . . . ?
C13 N1 C9 C8 -75.9(3) . . . . ?
Mg1 N1 C9 C8 94.7(2) . . . . ?
C7 C8 C10 C12 -81.6(3) . . . . ?
C9 C8 C10 C12 99.2(3) . . . . ?
C7 C8 C10 C11 41.5(3) . . . . ?
C9 C8 C10 C11 -137.7(3) . . . . ?
C9 N1 C13 C14 173.7(2) . . . . ?
Mg1 N1 C13 C14 3.8(4) . . . . ?
N1 C13 C14 C15 -177.5(2) . . . . ?
N1 C13 C14 C19 2.7(4) . . . . ?
C19 C14 C15 C16 -0.6(4) . . . . ?
C13 C14 C15 C16 179.6(2) . . . . ?
C14 C15 C16 C17 0.2(4) . . . . ?
C14 C15 C16 C20 179.3(2) . . . . ?
C15 C16 C17 C18 -0.1(4) . . . . ?
C20 C16 C17 C18 -179.1(2) . . . . ?
C16 C17 C18 C19 0.4(4) . . . . ?
C16 C17 C18 C24 174.7(3) . . . . ?
C29 N2 C19 C14 175.2(2) . . . . ?
Mg1 N2 C19 C14 -16.6(4) . . . . ?
C29 N2 C19 C18 -2.2(3) . . . . ?
Mg1 N2 C19 C18 166.01(16) . . . . ?
C15 C14 C19 N2 -176.3(2) . . . . ?
C13 C14 C19 N2 3.5(4) . . . . ?
C15 C14 C19 C18 0.9(3) . . . . ?
C13 C14 C19 C18 -179.3(2) . . . . ?
C17 C18 C19 N2 176.8(2) . . . . ?
C24 C18 C19 N2 1.0(3) . . . . ?
C17 C18 C19 C14 -0.8(4) . . . . ?
C24 C18 C19 C14 -176.5(2) . . . . ?
C17 C16 C20 C21B 126.6(5) . . . . ?
C15 C16 C20 C21B -52.4(5) . . . . ?
C17 C16 C20 C22B -125.4(4) . . . . ?
C15 C16 C20 C22B 55.6(4) . . . . ?
C17 C16 C20 C23A 10.7(5) . . . . ?
C15 C16 C20 C23A -168.3(4) . . . . ?
C17 C16 C20 C23C 79.2(17) . . . . ?
C15 C16 C20 C23C -99.8(17) . . . . ?
C17 C16 C20 C21C -169.4(19) . . . . ?
C15 C16 C20 C21C 11.6(19) . . . . ?
C17 C16 C20 C23B -5.4(5) . . . . ?
C15 C16 C20 C23B 175.6(4) . . . . ?
C17 C16 C20 C22A -110.4(4) . . . . ?
C15 C16 C20 C22A 70.6(4) . . . . ?
C17 C16 C20 C22C -47(2) . . . . ?
C15 C16 C20 C22C 134(2) . . . . ?
C17 C16 C20 C21A 117.5(5) . . . . ?
C15 C16 C20 C21A -61.5(5) . . . . ?
C17 C18 C24 C25 1.2(5) . . . . ?
C19 C18 C24 C25 176.1(3) . . . . ?
C17 C18 C24 C29 -174.3(3) . . . . ?
C19 C18 C24 C29 0.6(3) . . . . ?
C29 C24 C25 C26 0.6(4) . . . . ?
C18 C24 C25 C26 -174.4(3) . . . . ?
C24 C25 C26 C27 1.4(4) . . . . ?
C24 C25 C26 C30 176.9(2) . . . . ?
C25 C26 C27 C28 -1.4(4) . . . . ?
C30 C26 C27 C28 -176.8(2) . . . . ?
C26 C27 C28 C29 -0.7(4) . . . . ?
C26 C27 C28 C34 172.5(2) . . . . ?
C19 N2 C29 C28 -172.6(2) . . . . ?
Mg1 N2 C29 C28 18.9(3) . . . . ?
C19 N2 C29 C24 2.6(3) . . . . ?
Mg1 N2 C29 C24 -165.93(16) . . . . ?
C27 C28 C29 N2 177.6(2) . . . . ?
C34 C28 C29 N2 4.7(4) . . . . ?
C27 C28 C29 C24 2.7(3) . . . . ?
C34 C28 C29 C24 -170.2(2) . . . . ?
C25 C24 C29 N2 -178.3(2) . . . . ?
C18 C24 C29 N2 -2.0(3) . . . . ?
C25 C24 C29 C28 -2.7(4) . . . . ?
C18 C24 C29 C28 173.6(2) . . . . ?
C27 C26 C30 C33 -138.8(3) . . . . ?
C25 C26 C30 C33 46.0(3) . . . . ?
C27 C26 C30 C32 101.7(3) . . . . ?
C25 C26 C30 C32 -73.5(3) . . . . ?
C27 C26 C30 C31 -17.2(4) . . . . ?
C25 C26 C30 C31 167.5(3) . . . . ?
C35 N3 C34 C28 172.1(2) . . . . ?
Mg1 N3 C34 C28 -17.4(4) . . . . ?
C29 C28 C34 N3 -4.0(4) . . . . ?
C27 C28 C34 N3 -176.7(2) . . . . ?
C34 N3 C35 C36 79.8(3) . . . . ?
Mg1 N3 C35 C36 -90.9(2) . . . . ?
C34 N3 C35 C40 -100.2(3) . . . . ?
Mg1 N3 C35 C40 89.1(2) . . . . ?
C40 C35 C36 C37 0.3(4) . . . . ?
N3 C35 C36 C37 -179.7(2) . . . . ?
C40 C35 C36 C41 179.7(2) . . . . ?
N3 C35 C36 C41 -0.3(4) . . . . ?
C35 C36 C37 C38 -0.1(4) . . . . ?
C41 C36 C37 C38 -179.5(3) . . . . ?
C36 C37 C38 C39 -0.2(5) . . . . ?
C37 C38 C39 C40 0.2(5) . . . . ?
C38 C39 C40 C35 0.0(4) . . . . ?
C38 C39 C40 C44 177.8(3) . . . . ?
C36 C35 C40 C39 -0.3(4) . . . . ?
N3 C35 C40 C39 179.7(2) . . . . ?
C36 C35 C40 C44 -178.1(2) . . . . ?
N3 C35 C40 C44 1.9(4) . . . . ?
C35 C36 C41 C42 135.6(3) . . . . ?
C37 C36 C41 C42 -45.1(4) . . . . ?
C35 C36 C41 C43 -101.4(3) . . . . ?
C37 C36 C41 C43 77.9(3) . . . . ?
C39 C40 C44 C45 22.8(4) . . . . ?
C35 C40 C44 C45 -159.5(3) . . . . ?
C39 C40 C44 C46 -99.6(3) . . . . ?
C35 C40 C44 C46 78.1(3) . . . . ?
Mg1 C47A C48A C49A -166.7(4) . . . . ?
C47A C48A C49A C50A 175.0(6) . . . . ?
Mg1 C47B C48B C49B 44(3) . . . . ?
C47B C48B C49B C50B -176(2) . . . . ?

#------------------------------------------------------------------------------#
#                                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_PC2119
_database_code_depnum_ccdc_archive 'CCDC 2003445'
loop_
_audit_author_name
_audit_author_address
'Vincent DORCET'
;ISCR
France
;
_audit_update_record             
;
2020-05-12 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;

_audit_creation_method           'SHELXL-2017_1, CRYSCALC (Oct. 2018)'

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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C58 H90 N4 Si2 Sr'
_chemical_formula_sum            'C58 H90 N4 Si2 Sr'
_chemical_formula_weight         987.13
_chemical_compound_source        'synthesis as described'

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


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

_cell_length_a                   13.6245(15)
_cell_length_b                   17.4907(19)
_cell_length_c                   24.770(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.545(4)
_cell_angle_gamma                90
_cell_volume                     5783.2(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9881
_cell_measurement_theta_min      2.3288
_cell_measurement_theta_max      27.4919
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2128
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    1.011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_T_max  0.793

#------------------------------------------------------------------------------#
#                               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  0.0616
_diffrn_reflns_av_uneti/neti     0.0432
_diffrn_reflns_number            64631
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.913
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             13256
_reflns_number_gt                10164
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

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

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

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

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

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0473P)²+5.2570P] 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         13256
_refine_ls_number_parameters     622
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.1106
_refine_ls_wR_factor_gt          0.0957
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.996
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.066

#...............................................................................
# .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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Sr1 Sr 0.52479(2) 0.72490(2) 0.61756(2) 0.01889(6) Uani 1 1 d . . . . .
N1 N 0.43272(13) 0.71977(10) 0.51408(7) 0.0178(4) Uani 1 1 d . . . . .
N2 N 0.65278(13) 0.67790(10) 0.56623(7) 0.0171(4) Uani 1 1 d . . . . .
N3 N 0.64807(13) 0.64098(11) 0.68820(7) 0.0205(4) Uani 1 1 d . . . . .
N11 N 0.50837(17) 0.84948(12) 0.65759(9) 0.0311(5) Uani 1 1 d . . . . .
Si1 Si 0.42403(5) 0.84545(4) 0.69837(3) 0.02821(15) Uani 1 1 d . . . . .
Si2 Si 0.57419(6) 0.92194(4) 0.63770(3) 0.03256(16) Uani 1 1 d . . . . .
C1 C 0.32532(16) 0.70859(13) 0.49950(8) 0.0201(4) Uani 1 1 d . . . . .
C2 C 0.26000(17) 0.77073(14) 0.49882(9) 0.0237(5) Uani 1 1 d . . . . .
C3 C 0.15817(18) 0.75667(16) 0.48043(10) 0.0317(6) Uani 1 1 d . . . . .
H3 H 0.111965 0.797645 0.479034 0.038 Uiso 1 1 calc R U . . .
C4 C 0.12285(19) 0.68468(18) 0.46421(11) 0.0384(6) Uani 1 1 d . . . . .
H4 H 0.053318 0.677002 0.450420 0.046 Uiso 1 1 calc R U . . .
C5 C 0.18798(19) 0.62395(17) 0.46793(11) 0.0339(6) Uani 1 1 d . . . . .
H5 H 0.162709 0.574248 0.457799 0.041 Uiso 1 1 calc R U . . .
C6 C 0.29073(17) 0.63447(14) 0.48640(9) 0.0246(5) Uani 1 1 d . . . . .
C7 C 0.29896(19) 0.85018(14) 0.51586(10) 0.0295(5) Uani 1 1 d . . . . .
H7 H 0.358765 0.844021 0.546362 0.035 Uiso 1 1 calc R U . . .
C8 C 0.3334(3) 0.89255(16) 0.46907(12) 0.0442(7) Uani 1 1 d . . . . .
H8A H 0.384746 0.862346 0.456195 0.066 Uiso 1 1 calc R U . . .
H8B H 0.361292 0.942294 0.482379 0.066 Uiso 1 1 calc R U . . .
H8C H 0.276110 0.900209 0.438595 0.066 Uiso 1 1 calc R U . . .
C9 C 0.2230(2) 0.89886(19) 0.53792(13) 0.0481(8) Uani 1 1 d . . . . .
H9A H 0.166396 0.910653 0.507902 0.072 Uiso 1 1 calc R U . . .
H9B H 0.254838 0.946545 0.553137 0.072 Uiso 1 1 calc R U . . .
H9C H 0.198878 0.870710 0.566906 0.072 Uiso 1 1 calc R U . . .
C10 C 0.3614(2) 0.56656(14) 0.49069(11) 0.0311(5) Uani 1 1 d . . . . .
H10 H 0.429086 0.584462 0.509963 0.037 Uiso 1 1 calc R U . . .
C11 C 0.3302(2) 0.50211(17) 0.52496(13) 0.0465(7) Uani 1 1 d . . . . .
H11A H 0.324808 0.521752 0.561306 0.070 Uiso 1 1 calc R U . . .
H11B H 0.380488 0.461323 0.529317 0.070 Uiso 1 1 calc R U . . .
H11C H 0.265203 0.481751 0.506323 0.070 Uiso 1 1 calc R U . . .
C12 C 0.3712(3) 0.53864(18) 0.43373(13) 0.0480(8) Uani 1 1 d . . . . .
H12A H 0.304890 0.524570 0.412600 0.072 Uiso 1 1 calc R U . . .
H12B H 0.415350 0.493925 0.437499 0.072 Uiso 1 1 calc R U . . .
H12C H 0.399487 0.579457 0.414460 0.072 Uiso 1 1 calc R U . . .
C13 C 0.47442(16) 0.72791(12) 0.47223(8) 0.0190(4) Uani 1 1 d . . . . .
H13 H 0.430205 0.735093 0.437742 0.023 Uiso 1 1 calc R U . . .
C14 C 0.58021(16) 0.72753(12) 0.47100(8) 0.0180(4) Uani 1 1 d . . . . .
C15 C 0.60549(17) 0.74654(14) 0.42020(9) 0.0232(5) Uani 1 1 d . . . . .
H15 H 0.553553 0.764415 0.391498 0.028 Uiso 1 1 calc R U . . .
C16 C 0.70176(17) 0.74084(13) 0.40931(9) 0.0227(5) Uani 1 1 d . . . . .
C17 C 0.77602(17) 0.71060(13) 0.45070(9) 0.0218(5) Uani 1 1 d . . . . .
H17 H 0.841963 0.703734 0.444383 0.026 Uiso 1 1 calc R U . . .
C18 C 0.75398(15) 0.69044(12) 0.50120(8) 0.0183(4) Uani 1 1 d . . . . .
C19 C 0.65787(15) 0.70083(12) 0.51343(8) 0.0166(4) Uani 1 1 d . . . . .
C20 C 0.72260(19) 0.76311(16) 0.35270(10) 0.0308(6) Uani 1 1 d . . . . .
C21 C 0.6757(4) 0.8436(4) 0.3366(2) 0.0562(16) Uani 0.737(8) 1 d . . P A 1
H21A H 0.689009 0.858710 0.300698 0.084 Uiso 0.737(8) 1 calc R U P A 1
H21B H 0.705455 0.881131 0.364517 0.084 Uiso 0.737(8) 1 calc R U P A 1
H21C H 0.603168 0.841341 0.334651 0.084 Uiso 0.737(8) 1 calc R U P A 1
C22 C 0.6787(6) 0.7055(4) 0.3110(2) 0.066(2) Uani 0.737(8) 1 d . . P A 1
H22A H 0.707157 0.655124 0.322178 0.098 Uiso 0.737(8) 1 calc R U P A 1
H22B H 0.693924 0.719332 0.275249 0.098 Uiso 0.737(8) 1 calc R U P A 1
H22C H 0.605894 0.703919 0.308045 0.098 Uiso 0.737(8) 1 calc R U P A 1
C23 C 0.8367(5) 0.7739(5) 0.3546(3) 0.0405(14) Uani 0.737(8) 1 d . . P A 1
H23A H 0.871087 0.724800 0.363003 0.061 Uiso 0.737(8) 1 calc R U P A 1
H23B H 0.863885 0.811147 0.383223 0.061 Uiso 0.737(8) 1 calc R U P A 1
H23C H 0.846797 0.792372 0.318782 0.061 Uiso 0.737(8) 1 calc R U P A 1
C21B C 0.6421(13) 0.8034(11) 0.3151(7) 0.0562(16) Uani 0.263(8) 1 d . . P A 2
H21D H 0.629708 0.852800 0.331180 0.084 Uiso 0.263(8) 1 calc R U P A 2
H21E H 0.580879 0.772531 0.309401 0.084 Uiso 0.263(8) 1 calc R U P A 2
H21F H 0.662068 0.811747 0.279699 0.084 Uiso 0.263(8) 1 calc R U P A 2
C22B C 0.7247(17) 0.6786(13) 0.3216(7) 0.066(2) Uani 0.263(8) 1 d . . P A 2
H22D H 0.739309 0.686258 0.284792 0.098 Uiso 0.263(8) 1 calc R U P A 2
H22E H 0.659400 0.653622 0.318287 0.098 Uiso 0.263(8) 1 calc R U P A 2
H22F H 0.776731 0.646265 0.343410 0.098 Uiso 0.263(8) 1 calc R U P A 2
C23B C 0.8153(16) 0.7933(15) 0.3554(10) 0.0405(14) Uani 0.263(8) 1 d . . P A 2
H23D H 0.827690 0.799940 0.318020 0.061 Uiso 0.263(8) 1 calc R U P A 2
H23E H 0.865791 0.758780 0.376139 0.061 Uiso 0.263(8) 1 calc R U P A 2
H23F H 0.819448 0.843065 0.373921 0.061 Uiso 0.263(8) 1 calc R U P A 2
C31 C 0.62057(16) 0.63421(13) 0.74136(9) 0.0199(4) Uani 1 1 d . . . . .
C32 C 0.67351(18) 0.67585(14) 0.78645(9) 0.0259(5) Uani 1 1 d . . . . .
C33 C 0.6427(2) 0.66842(16) 0.83680(10) 0.0319(6) Uani 1 1 d . . . . .
H33 H 0.677192 0.695872 0.867966 0.038 Uiso 1 1 calc R U . . .
C34 C 0.5634(2) 0.62216(16) 0.84213(10) 0.0341(6) Uani 1 1 d . . . . .
H34 H 0.544214 0.617647 0.876822 0.041 Uiso 1 1 calc R U . . .
C35 C 0.51177(18) 0.58247(15) 0.79737(10) 0.0294(5) Uani 1 1 d . . . . .
H35 H 0.456914 0.550986 0.801482 0.035 Uiso 1 1 calc R U . . .
C36 C 0.53878(16) 0.58773(13) 0.74597(9) 0.0223(5) Uani 1 1 d . . . . .
C37 C 0.7618(2) 0.72754(16) 0.78293(10) 0.0340(6) Uani 1 1 d . . . . .
H37 H 0.761333 0.737144 0.743081 0.041 Uiso 1 1 calc R U . . .
C38 C 0.7559(3) 0.80446(19) 0.81072(15) 0.0550(9) Uani 1 1 d . . . . .
H38A H 0.693328 0.830164 0.793862 0.083 Uiso 1 1 calc R U . . .
H38B H 0.812943 0.836173 0.806141 0.083 Uiso 1 1 calc R U . . .
H38C H 0.757558 0.796599 0.850068 0.083 Uiso 1 1 calc R U . . .
C39 C 0.8610(2) 0.6890(2) 0.80813(13) 0.0488(8) Uani 1 1 d . . . . .
H39A H 0.861616 0.676302 0.846731 0.073 Uiso 1 1 calc R U . . .
H39B H 0.916449 0.723872 0.806155 0.073 Uiso 1 1 calc R U . . .
H39C H 0.868483 0.642131 0.787667 0.073 Uiso 1 1 calc R U . . .
C40 C 0.48643(17) 0.53931(14) 0.69792(9) 0.0256(5) Uani 1 1 d . . . . .
H40 H 0.490078 0.567517 0.663258 0.031 Uiso 1 1 calc R U . . .
C41 C 0.5416(2) 0.46376(16) 0.69670(11) 0.0344(6) Uani 1 1 d . . . . .
H41A H 0.610821 0.473806 0.693258 0.052 Uiso 1 1 calc R U . . .
H41B H 0.507919 0.433297 0.665175 0.052 Uiso 1 1 calc R U . . .
H41C H 0.541463 0.435561 0.730875 0.052 Uiso 1 1 calc R U . . .
C42 C 0.37584(19) 0.52487(16) 0.69803(12) 0.0368(6) Uani 1 1 d . . . . .
H42A H 0.370087 0.491241 0.728891 0.055 Uiso 1 1 calc R U . . .
H42B H 0.344013 0.500507 0.663299 0.055 Uiso 1 1 calc R U . . .
H42C H 0.342494 0.573611 0.701976 0.055 Uiso 1 1 calc R U . . .
C43 C 0.73257(16) 0.61079(13) 0.68488(8) 0.0207(4) Uani 1 1 d . . . . .
H43 H 0.764455 0.581330 0.715648 0.025 Uiso 1 1 calc R U . . .
C44 C 0.78479(16) 0.61656(12) 0.63949(8) 0.0190(4) Uani 1 1 d . . . . .
C45 C 0.88382(16) 0.58944(13) 0.64993(9) 0.0218(5) Uani 1 1 d . . . . .
H45 H 0.908311 0.565591 0.684461 0.026 Uiso 1 1 calc R U . . .
C46 C 0.94848(16) 0.59508(13) 0.61324(9) 0.0214(4) Uani 1 1 d . . . . .
C47 C 0.91105(16) 0.62916(13) 0.56224(9) 0.0209(4) Uani 1 1 d . . . . .
H47 H 0.952876 0.634182 0.536022 0.025 Uiso 1 1 calc R U . . .
C48 C 0.81286(16) 0.65579(12) 0.54964(8) 0.0185(4) Uani 1 1 d . . . . .
C49 C 0.74761(15) 0.65018(12) 0.58758(8) 0.0171(4) Uani 1 1 d . . . . .
C50 C 1.05716(17) 0.56661(14) 0.62649(10) 0.0257(5) Uani 1 1 d . . . . .
C51 C 1.08835(19) 0.54246(19) 0.68648(11) 0.0427(7) Uani 1 1 d . . . . .
H51A H 1.045597 0.500321 0.693970 0.064 Uiso 1 1 calc R U . . .
H51B H 1.081190 0.585876 0.710402 0.064 Uiso 1 1 calc R U . . .
H51C H 1.158375 0.525636 0.693706 0.064 Uiso 1 1 calc R U . . .
C52 C 1.0679(2) 0.4987(2) 0.58984(15) 0.0531(9) Uani 1 1 d . . . . .
H52A H 1.137936 0.481779 0.597060 0.080 Uiso 1 1 calc R U . . .
H52B H 1.047597 0.513651 0.551094 0.080 Uiso 1 1 calc R U . . .
H52C H 1.025224 0.456732 0.597758 0.080 Uiso 1 1 calc R U . . .
C53 C 1.12757(19) 0.63078(18) 0.61617(13) 0.0425(7) Uani 1 1 d . . . . .
H53A H 1.120464 0.674571 0.639771 0.064 Uiso 1 1 calc R U . . .
H53B H 1.110396 0.646416 0.577429 0.064 Uiso 1 1 calc R U . . .
H53C H 1.196918 0.612441 0.624696 0.064 Uiso 1 1 calc R U . . .
C61 C 0.3523(2) 0.75240(16) 0.68212(13) 0.0404(7) Uani 1 1 d . . . . .
H61A H 0.323132 0.750237 0.642640 0.061 Uiso 1 1 calc R U . . .
H61B H 0.298740 0.749795 0.703211 0.061 Uiso 1 1 calc R U . . .
H61C H 0.398088 0.709163 0.692137 0.061 Uiso 1 1 calc R U . . .
C62 C 0.4797(2) 0.84137(18) 0.77359(11) 0.0426(7) Uani 1 1 d . . . . .
H62A H 0.511989 0.791640 0.782511 0.064 Uiso 1 1 calc R U . . .
H62B H 0.426713 0.848202 0.794734 0.064 Uiso 1 1 calc R U . . .
H62C H 0.529513 0.882131 0.783007 0.064 Uiso 1 1 calc R U . . .
C63 C 0.3282(2) 0.92374(17) 0.68999(12) 0.0418(7) Uani 1 1 d . . . . .
H63A H 0.361605 0.972701 0.700487 0.063 Uiso 1 1 calc R U . . .
H63B H 0.280087 0.913380 0.713639 0.063 Uiso 1 1 calc R U . . .
H63C H 0.292950 0.926063 0.651447 0.063 Uiso 1 1 calc R U . . .
C64 C 0.4969(3) 1.00789(18) 0.61232(16) 0.0577(9) Uani 1 1 d . . . . .
H64A H 0.442819 0.993112 0.581711 0.087 Uiso 1 1 calc R U . . .
H64B H 0.539215 1.046511 0.599651 0.087 Uiso 1 1 calc R U . . .
H64C H 0.468028 1.029076 0.642320 0.087 Uiso 1 1 calc R U . . .
C65 C 0.6308(3) 0.88772(18) 0.57895(14) 0.0523(8) Uani 1 1 d . . . . .
H65A H 0.673355 0.843175 0.590724 0.078 Uiso 1 1 calc R U . . .
H65B H 0.671313 0.928680 0.567531 0.078 Uiso 1 1 calc R U . . .
H65C H 0.577322 0.873422 0.547910 0.078 Uiso 1 1 calc R U . . .
C66 C 0.6799(3) 0.9559(2) 0.69289(15) 0.0647(10) Uani 1 1 d . . . . .
H66A H 0.653154 0.975407 0.724120 0.097 Uiso 1 1 calc R U . . .
H66B H 0.716241 0.996831 0.678249 0.097 Uiso 1 1 calc R U . . .
H66C H 0.725632 0.913303 0.705164 0.097 Uiso 1 1 calc R U . . .
C101 C 0.8982(4) 0.9026(3) 0.4880(2) 0.0893(14) Uani 1 1 d . . . . .
H10A H 0.936837 0.858940 0.478856 0.134 Uiso 1 1 calc R U . . .
H10B H 0.910821 0.947227 0.466446 0.134 Uiso 1 1 calc R U . . .
H10C H 0.826611 0.890169 0.479342 0.134 Uiso 1 1 calc R U . . .
C102 C 0.9285(4) 0.9199(3) 0.5471(2) 0.0894(14) Uani 1 1 d . . . . .
H10D H 0.998091 0.939572 0.554689 0.107 Uiso 1 1 calc R U . . .
H10E H 0.884553 0.960429 0.556940 0.107 Uiso 1 1 calc R U . . .
C103 C 0.9228(3) 0.8529(2) 0.58093(18) 0.0676(11) Uani 1 1 d . . . . .
H10F H 0.968643 0.813438 0.571386 0.081 Uiso 1 1 calc R U . . .
H10G H 0.853945 0.832097 0.571325 0.081 Uiso 1 1 calc R U . . .
C104 C 0.9490(4) 0.8660(3) 0.6435(2) 0.0820(13) Uani 1 1 d . . . . .
H104 H 0.914413 0.912998 0.653144 0.098 Uiso 1 1 calc R U . . .
C105 C 1.0552(4) 0.8741(4) 0.6614(2) 0.117(2) Uani 1 1 d . . . . .
H10H H 1.070645 0.886962 0.700710 0.176 Uiso 1 1 calc R U . . .
H10I H 1.079408 0.914985 0.640353 0.176 Uiso 1 1 calc R U . . .
H10J H 1.088203 0.825951 0.655434 0.176 Uiso 1 1 calc R U . . .
C106 C 0.9248(4) 0.7982(2) 0.67773(18) 0.0876(15) Uani 1 1 d . . . . .
H10K H 0.966620 0.754366 0.672266 0.131 Uiso 1 1 calc R U . . .
H10L H 0.853992 0.784478 0.666027 0.131 Uiso 1 1 calc R U . . .
H10M H 0.938361 0.812254 0.716814 0.131 Uiso 1 1 calc R U . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sr1 N11 2.423(2) . ?
Sr1 N2 2.4941(18) . ?
Sr1 N3 2.6194(18) . ?
Sr1 N1 2.6201(17) . ?
Sr1 Si1 3.3819(7) . ?
Sr1 Si2 3.5276(8) . ?
N1 C13 1.286(3) . ?
N1 C1 1.448(3) . ?
N2 C49 1.382(3) . ?
N2 C19 1.383(3) . ?
N3 C43 1.284(3) . ?
N3 C31 1.444(3) . ?
N11 Si1 1.677(2) . ?
N11 Si2 1.682(2) . ?
Si1 C62 1.867(3) . ?
Si1 C63 1.874(3) . ?
Si1 C61 1.899(3) . ?
Si2 C64 1.871(3) . ?
Si2 C66 1.873(3) . ?
Si2 C65 1.876(3) . ?
C1 C6 1.395(3) . ?
C1 C2 1.403(3) . ?
C2 C3 1.393(3) . ?
C2 C7 1.517(4) . ?
C3 C4 1.379(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(3) . ?
C5 H5 0.9500 . ?
C6 C10 1.519(3) . ?
C7 C9 1.524(4) . ?
C7 C8 1.526(4) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.522(4) . ?
C10 C12 1.524(4) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.448(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.409(3) . ?
C14 C19 1.413(3) . ?
C15 C16 1.395(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(3) . ?
C16 C20 1.535(3) . ?
C17 C18 1.389(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.414(3) . ?
C18 C48 1.437(3) . ?
C20 C23B 1.36(3) . ?
C20 C21B 1.469(14) . ?
C20 C22 1.481(6) . ?
C20 C23 1.557(7) . ?
C20 C21 1.564(5) . ?
C20 C22B 1.67(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C31 C36 1.402(3) . ?
C31 C32 1.405(3) . ?
C32 C33 1.399(3) . ?
C32 C37 1.521(3) . ?
C33 C34 1.377(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.376(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.397(3) . ?
C35 H35 0.9500 . ?
C36 C40 1.518(3) . ?
C37 C38 1.521(4) . ?
C37 C39 1.527(4) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.523(4) . ?
C40 C42 1.528(3) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.449(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.405(3) . ?
C44 C49 1.412(3) . ?
C45 C46 1.390(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.398(3) . ?
C46 C50 1.534(3) . ?
C47 C48 1.392(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.420(3) . ?
C50 C52 1.520(4) . ?
C50 C51 1.521(3) . ?
C50 C53 1.531(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C101 C102 1.470(6) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 C103 1.453(6) . ?
C102 H10D 0.9900 . ?
C102 H10E 0.9900 . ?
C103 C104 1.536(6) . ?
C103 H10F 0.9900 . ?
C103 H10G 0.9900 . ?
C104 C105 1.433(7) . ?
C104 C106 1.533(6) . ?
C104 H104 1.0000 . ?
C105 H10H 0.9800 . ?
C105 H10I 0.9800 . ?
C105 H10J 0.9800 . ?
C106 H10K 0.9800 . ?
C106 H10L 0.9800 . ?
C106 H10M 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
N11 Sr1 N2 129.52(7) . . ?
N11 Sr1 N3 109.27(7) . . ?
N2 Sr1 N3 74.67(6) . . ?
N11 Sr1 N1 111.46(7) . . ?
N2 Sr1 N1 74.74(5) . . ?
N3 Sr1 N1 138.75(6) . . ?
N11 Sr1 Si1 27.80(5) . . ?
N2 Sr1 Si1 156.25(4) . . ?
N3 Sr1 Si1 103.65(4) . . ?
N1 Sr1 Si1 115.39(4) . . ?
N11 Sr1 Si2 25.06(5) . . ?
N2 Sr1 Si2 105.13(4) . . ?
N3 Sr1 Si2 111.98(4) . . ?
N1 Sr1 Si2 102.26(4) . . ?
Si1 Sr1 Si2 52.826(18) . . ?
C13 N1 C1 113.66(17) . . ?
C13 N1 Sr1 125.63(14) . . ?
C1 N1 Sr1 120.70(12) . . ?
C49 N2 C19 104.10(17) . . ?
C49 N2 Sr1 128.02(13) . . ?
C19 N2 Sr1 123.98(13) . . ?
C43 N3 C31 115.10(18) . . ?
C43 N3 Sr1 130.61(14) . . ?
C31 N3 Sr1 113.98(13) . . ?
Si1 N11 Si2 132.68(13) . . ?
Si1 N11 Sr1 109.84(10) . . ?
Si2 N11 Sr1 117.35(11) . . ?
N11 Si1 C62 114.37(13) . . ?
N11 Si1 C63 116.65(13) . . ?
C62 Si1 C63 105.85(13) . . ?
N11 Si1 C61 107.09(11) . . ?
C62 Si1 C61 105.52(14) . . ?
C63 Si1 C61 106.57(14) . . ?
N11 Si1 Sr1 42.37(7) . . ?
C62 Si1 Sr1 115.79(10) . . ?
C63 Si1 Sr1 138.25(9) . . ?
C61 Si1 Sr1 65.98(9) . . ?
N11 Si2 C64 113.98(14) . . ?
N11 Si2 C66 113.74(15) . . ?
C64 Si2 C66 106.81(18) . . ?
N11 Si2 C65 108.23(12) . . ?
C64 Si2 C65 106.68(16) . . ?
C66 Si2 C65 106.97(18) . . ?
N11 Si2 Sr1 37.59(7) . . ?
C64 Si2 Sr1 131.21(12) . . ?
C66 Si2 Sr1 120.69(13) . . ?
C65 Si2 Sr1 71.04(10) . . ?
C6 C1 C2 122.2(2) . . ?
C6 C1 N1 117.43(19) . . ?
C2 C1 N1 120.3(2) . . ?
C3 C2 C1 117.1(2) . . ?
C3 C2 C7 121.5(2) . . ?
C1 C2 C7 121.4(2) . . ?
C4 C3 C2 121.6(2) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.8(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 118.0(2) . . ?
C1 C6 C10 122.0(2) . . ?
C5 C6 C10 120.0(2) . . ?
C2 C7 C9 112.8(2) . . ?
C2 C7 C8 112.2(2) . . ?
C9 C7 C8 109.6(2) . . ?
C2 C7 H7 107.4 . . ?
C9 C7 H7 107.4 . . ?
C8 C7 H7 107.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C11 112.0(2) . . ?
C6 C10 C12 110.9(2) . . ?
C11 C10 C12 111.4(2) . . ?
C6 C10 H10 107.4 . . ?
C11 C10 H10 107.4 . . ?
C12 C10 H10 107.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 128.24(19) . . ?
N1 C13 H13 115.9 . . ?
C14 C13 H13 115.9 . . ?
C15 C14 C19 117.50(19) . . ?
C15 C14 C13 116.10(18) . . ?
C19 C14 C13 125.88(19) . . ?
C16 C15 C14 124.3(2) . . ?
C16 C15 H15 117.9 . . ?
C14 C15 H15 117.9 . . ?
C17 C16 C15 117.2(2) . . ?
C17 C16 C20 121.9(2) . . ?
C15 C16 C20 120.8(2) . . ?
C18 C17 C16 120.2(2) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 122.47(19) . . ?
C17 C18 C48 132.4(2) . . ?
C19 C18 C48 105.15(18) . . ?
N2 C19 C14 128.87(19) . . ?
N2 C19 C18 112.91(18) . . ?
C14 C19 C18 118.08(19) . . ?
C23B C20 C21B 114.4(11) . . ?
C23B C20 C16 113.2(11) . . ?
C21B C20 C16 116.7(6) . . ?
C22 C20 C16 110.0(3) . . ?
C22 C20 C23 111.4(4) . . ?
C16 C20 C23 111.6(3) . . ?
C22 C20 C21 110.3(4) . . ?
C16 C20 C21 108.6(3) . . ?
C23 C20 C21 104.7(4) . . ?
C23B C20 C22B 105.4(12) . . ?
C21B C20 C22B 102.2(9) . . ?
C16 C20 C22B 102.7(7) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C21B H21D 109.5 . . ?
C20 C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C20 C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C20 C22B H22D 109.5 . . ?
C20 C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C20 C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C20 C23B H23D 109.5 . . ?
C20 C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C20 C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C36 C31 C32 121.7(2) . . ?
C36 C31 N3 118.49(19) . . ?
C32 C31 N3 119.8(2) . . ?
C33 C32 C31 117.5(2) . . ?
C33 C32 C37 119.2(2) . . ?
C31 C32 C37 123.3(2) . . ?
C34 C33 C32 121.4(2) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C35 C34 C33 120.2(2) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 121.0(2) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C35 C36 C31 118.1(2) . . ?
C35 C36 C40 120.6(2) . . ?
C31 C36 C40 121.1(2) . . ?
C38 C37 C32 112.7(2) . . ?
C38 C37 C39 109.1(2) . . ?
C32 C37 C39 111.1(2) . . ?
C38 C37 H37 107.9 . . ?
C32 C37 H37 107.9 . . ?
C39 C37 H37 107.9 . . ?
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 . . ?
C36 C40 C41 110.09(19) . . ?
C36 C40 C42 113.5(2) . . ?
C41 C40 C42 110.3(2) . . ?
C36 C40 H40 107.6 . . ?
C41 C40 H40 107.6 . . ?
C42 C40 H40 107.6 . . ?
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 . . ?
N3 C43 C44 127.35(19) . . ?
N3 C43 H43 116.3 . . ?
C44 C43 H43 116.3 . . ?
C45 C44 C49 117.68(19) . . ?
C45 C44 C43 115.86(19) . . ?
C49 C44 C43 126.36(19) . . ?
C46 C45 C44 124.5(2) . . ?
C46 C45 H45 117.7 . . ?
C44 C45 H45 117.7 . . ?
C45 C46 C47 117.2(2) . . ?
C45 C46 C50 123.2(2) . . ?
C47 C46 C50 119.6(2) . . ?
C48 C47 C46 120.4(2) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C47 C48 C49 121.96(19) . . ?
C47 C48 C18 132.8(2) . . ?
C49 C48 C18 105.24(18) . . ?
N2 C49 C44 129.18(19) . . ?
N2 C49 C48 112.55(18) . . ?
C44 C49 C48 118.24(19) . . ?
C52 C50 C51 108.9(2) . . ?
C52 C50 C53 109.6(2) . . ?
C51 C50 C53 107.7(2) . . ?
C52 C50 C46 109.3(2) . . ?
C51 C50 C46 111.6(2) . . ?
C53 C50 C46 109.7(2) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si1 C61 H61A 109.5 . . ?
Si1 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
Si1 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si1 C62 H62A 109.5 . . ?
Si1 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
Si1 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Si1 C63 H63A 109.5 . . ?
Si1 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
Si1 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Si2 C64 H64A 109.5 . . ?
Si2 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
Si2 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Si2 C65 H65A 109.5 . . ?
Si2 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
Si2 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Si2 C66 H66A 109.5 . . ?
Si2 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
Si2 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C102 C101 H10A 109.5 . . ?
C102 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C102 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C103 C102 C101 111.8(4) . . ?
C103 C102 H10D 109.3 . . ?
C101 C102 H10D 109.3 . . ?
C103 C102 H10E 109.3 . . ?
C101 C102 H10E 109.3 . . ?
H10D C102 H10E 107.9 . . ?
C102 C103 C104 115.7(4) . . ?
C102 C103 H10F 108.4 . . ?
C104 C103 H10F 108.4 . . ?
C102 C103 H10G 108.4 . . ?
C104 C103 H10G 108.4 . . ?
H10F C103 H10G 107.4 . . ?
C105 C104 C106 102.7(5) . . ?
C105 C104 C103 110.1(4) . . ?
C106 C104 C103 114.2(4) . . ?
C105 C104 H104 109.8 . . ?
C106 C104 H104 109.8 . . ?
C103 C104 H104 109.8 . . ?
C104 C105 H10H 109.5 . . ?
C104 C105 H10I 109.5 . . ?
H10H C105 H10I 109.5 . . ?
C104 C105 H10J 109.5 . . ?
H10H C105 H10J 109.5 . . ?
H10I C105 H10J 109.5 . . ?
C104 C106 H10K 109.5 . . ?
C104 C106 H10L 109.5 . . ?
H10K C106 H10L 109.5 . . ?
C104 C106 H10M 109.5 . . ?
H10K C106 H10M 109.5 . . ?
H10L C106 H10M 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 N11 Si1 C62 -82.1(2) . . . . ?
Sr1 N11 Si1 C62 102.24(14) . . . . ?
Si2 N11 Si1 C63 42.2(2) . . . . ?
Sr1 N11 Si1 C63 -133.50(12) . . . . ?
Si2 N11 Si1 C61 161.42(19) . . . . ?
Sr1 N11 Si1 C61 -14.28(16) . . . . ?
Si2 N11 Si1 Sr1 175.7(3) . . . . ?
Si1 N11 Si2 C64 -48.3(2) . . . . ?
Sr1 N11 Si2 C64 127.18(16) . . . . ?
Si1 N11 Si2 C66 74.5(2) . . . . ?
Sr1 N11 Si2 C66 -110.04(18) . . . . ?
Si1 N11 Si2 C65 -166.8(2) . . . . ?
Sr1 N11 Si2 C65 8.67(19) . . . . ?
Si1 N11 Si2 Sr1 -175.4(3) . . . . ?
C13 N1 C1 C6 83.9(2) . . . . ?
Sr1 N1 C1 C6 -97.3(2) . . . . ?
C13 N1 C1 C2 -96.1(2) . . . . ?
Sr1 N1 C1 C2 82.7(2) . . . . ?
C6 C1 C2 C3 -4.7(3) . . . . ?
N1 C1 C2 C3 175.3(2) . . . . ?
C6 C1 C2 C7 177.0(2) . . . . ?
N1 C1 C2 C7 -3.0(3) . . . . ?
C1 C2 C3 C4 0.7(3) . . . . ?
C7 C2 C3 C4 179.1(2) . . . . ?
C2 C3 C4 C5 2.5(4) . . . . ?
C3 C4 C5 C6 -2.1(4) . . . . ?
C2 C1 C6 C5 5.1(3) . . . . ?
N1 C1 C6 C5 -174.8(2) . . . . ?
C2 C1 C6 C10 -176.1(2) . . . . ?
N1 C1 C6 C10 4.0(3) . . . . ?
C4 C5 C6 C1 -1.7(4) . . . . ?
C4 C5 C6 C10 179.5(2) . . . . ?
C3 C2 C7 C9 28.6(3) . . . . ?
C1 C2 C7 C9 -153.1(2) . . . . ?
C3 C2 C7 C8 -95.6(3) . . . . ?
C1 C2 C7 C8 82.6(3) . . . . ?
C1 C6 C10 C11 127.5(2) . . . . ?
C5 C6 C10 C11 -53.7(3) . . . . ?
C1 C6 C10 C12 -107.3(3) . . . . ?
C5 C6 C10 C12 71.5(3) . . . . ?
C1 N1 C13 C14 -168.9(2) . . . . ?
Sr1 N1 C13 C14 12.4(3) . . . . ?
N1 C13 C14 C15 -172.9(2) . . . . ?
N1 C13 C14 C19 15.5(4) . . . . ?
C19 C14 C15 C16 -0.1(3) . . . . ?
C13 C14 C15 C16 -172.4(2) . . . . ?
C14 C15 C16 C17 3.4(4) . . . . ?
C14 C15 C16 C20 -179.8(2) . . . . ?
C15 C16 C17 C18 -2.6(3) . . . . ?
C20 C16 C17 C18 -179.4(2) . . . . ?
C16 C17 C18 C19 -1.4(3) . . . . ?
C16 C17 C18 C48 177.0(2) . . . . ?
C49 N2 C19 C14 173.9(2) . . . . ?
Sr1 N2 C19 C14 -26.8(3) . . . . ?
C49 N2 C19 C18 -1.7(2) . . . . ?
Sr1 N2 C19 C18 157.61(14) . . . . ?
C15 C14 C19 N2 -179.3(2) . . . . ?
C13 C14 C19 N2 -7.9(4) . . . . ?
C15 C14 C19 C18 -3.9(3) . . . . ?
C13 C14 C19 C18 167.5(2) . . . . ?
C17 C18 C19 N2 -179.2(2) . . . . ?
C48 C18 C19 N2 2.1(2) . . . . ?
C17 C18 C19 C14 4.7(3) . . . . ?
C48 C18 C19 C14 -174.05(19) . . . . ?
C17 C16 C20 C23B -36.4(11) . . . . ?
C15 C16 C20 C23B 147.0(11) . . . . ?
C17 C16 C20 C21B -172.4(10) . . . . ?
C15 C16 C20 C21B 11.0(10) . . . . ?
C17 C16 C20 C22 105.0(4) . . . . ?
C15 C16 C20 C22 -71.6(5) . . . . ?
C17 C16 C20 C23 -19.1(5) . . . . ?
C15 C16 C20 C23 164.3(4) . . . . ?
C17 C16 C20 C21 -134.1(4) . . . . ?
C15 C16 C20 C21 49.3(4) . . . . ?
C17 C16 C20 C22B 76.7(8) . . . . ?
C15 C16 C20 C22B -99.9(8) . . . . ?
C43 N3 C31 C36 -112.3(2) . . . . ?
Sr1 N3 C31 C36 73.5(2) . . . . ?
C43 N3 C31 C32 69.9(3) . . . . ?
Sr1 N3 C31 C32 -104.4(2) . . . . ?
C36 C31 C32 C33 1.0(3) . . . . ?
N3 C31 C32 C33 178.8(2) . . . . ?
C36 C31 C32 C37 -179.3(2) . . . . ?
N3 C31 C32 C37 -1.5(3) . . . . ?
C31 C32 C33 C34 -0.1(4) . . . . ?
C37 C32 C33 C34 -179.8(2) . . . . ?
C32 C33 C34 C35 -0.6(4) . . . . ?
C33 C34 C35 C36 0.4(4) . . . . ?
C34 C35 C36 C31 0.5(4) . . . . ?
C34 C35 C36 C40 175.5(2) . . . . ?
C32 C31 C36 C35 -1.2(3) . . . . ?
N3 C31 C36 C35 -179.0(2) . . . . ?
C32 C31 C36 C40 -176.2(2) . . . . ?
N3 C31 C36 C40 6.0(3) . . . . ?
C33 C32 C37 C38 -45.7(3) . . . . ?
C31 C32 C37 C38 134.6(3) . . . . ?
C33 C32 C37 C39 77.1(3) . . . . ?
C31 C32 C37 C39 -102.6(3) . . . . ?
C35 C36 C40 C41 -90.5(3) . . . . ?
C31 C36 C40 C41 84.3(3) . . . . ?
C35 C36 C40 C42 33.8(3) . . . . ?
C31 C36 C40 C42 -151.4(2) . . . . ?
C31 N3 C43 C44 -172.0(2) . . . . ?
Sr1 N3 C43 C44 1.1(3) . . . . ?
N3 C43 C44 C45 169.3(2) . . . . ?
N3 C43 C44 C49 -7.1(4) . . . . ?
C49 C44 C45 C46 1.6(3) . . . . ?
C43 C44 C45 C46 -175.1(2) . . . . ?
C44 C45 C46 C47 -1.0(4) . . . . ?
C44 C45 C46 C50 178.4(2) . . . . ?
C45 C46 C47 C48 -0.1(3) . . . . ?
C50 C46 C47 C48 -179.6(2) . . . . ?
C46 C47 C48 C49 0.5(3) . . . . ?
C46 C47 C48 C18 -177.9(2) . . . . ?
C17 C18 C48 C47 -1.6(4) . . . . ?
C19 C18 C48 C47 177.0(2) . . . . ?
C17 C18 C48 C49 179.9(2) . . . . ?
C19 C18 C48 C49 -1.5(2) . . . . ?
C19 N2 C49 C44 -177.5(2) . . . . ?
Sr1 N2 C49 C44 24.4(3) . . . . ?
C19 N2 C49 C48 0.6(2) . . . . ?
Sr1 N2 C49 C48 -157.53(14) . . . . ?
C45 C44 C49 N2 176.8(2) . . . . ?
C43 C44 C49 N2 -6.9(4) . . . . ?
C45 C44 C49 C48 -1.1(3) . . . . ?
C43 C44 C49 C48 175.2(2) . . . . ?
C47 C48 C49 N2 -178.2(2) . . . . ?
C18 C48 C49 N2 0.6(2) . . . . ?
C47 C48 C49 C44 0.1(3) . . . . ?
C18 C48 C49 C44 178.90(19) . . . . ?
C45 C46 C50 C52 112.6(3) . . . . ?
C47 C46 C50 C52 -68.0(3) . . . . ?
C45 C46 C50 C51 -8.0(3) . . . . ?
C47 C46 C50 C51 171.5(2) . . . . ?
C45 C46 C50 C53 -127.3(3) . . . . ?
C47 C46 C50 C53 52.2(3) . . . . ?
C101 C102 C103 C104 -177.6(4) . . . . ?
C102 C103 C104 C105 -75.1(6) . . . . ?
C102 C103 C104 C106 169.9(4) . . . . ?

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR PC2119                                                 #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
####################################################################### 
# 
# 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_PC469_2
_database_code_depnum_ccdc_archive 'CCDC 2004126'
loop_
_audit_author_name
_audit_author_address
'Marie Cordier'
;Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2020-07-29 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 05 novembre 2019                                         #
#------------------------------------------------------------------------------#


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C62.15 H100 Ca N3 O1.35 Si3 Sn'
_chemical_formula_sum            'C62.15 H100 Ca N3 O1.35 Si3 Sn'
_chemical_formula_weight         1153.89
_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                   13.0735(18)
_cell_length_b                   20.434(2)
_cell_length_c                   25.973(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.784(5)
_cell_angle_gamma                90
_cell_volume                     6935.2(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9573
_cell_measurement_theta_min      2.4571
_cell_measurement_theta_max      27.5369
_cell_measurement_wavelength     0.71073


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

_diffrn_orient_matrix_UB_11      0.0699404
_diffrn_orient_matrix_UB_21      0.0251818
_diffrn_orient_matrix_UB_31      0.0181858
_diffrn_orient_matrix_UB_12      0.0041655
_diffrn_orient_matrix_UB_22      -0.0356177
_diffrn_orient_matrix_UB_32      0.0332999
_diffrn_orient_matrix_UB_13      0.0163759
_diffrn_orient_matrix_UB_23      -0.0227708
_diffrn_orient_matrix_UB_33      -0.0264042


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

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.680
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.240
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2467
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.531
_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  0.662
_exptl_absorpt_correction_T_max  0.880

#------------------------------------------------------------------------------#
#                               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  0.0860
_diffrn_reflns_av_uneti/neti     0.0835
_diffrn_reflns_number            50853
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.952
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.984
_reflns_number_total             15634
_reflns_number_gt                11028
_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    
'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
_computing_publication_material  
'CRYSCALC (T. Roisnel, local program, ver. 2020)'

#------------------------------------------------------------------------------#
#                            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)+(0.0638P)²+9.5031P] 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         15634
_refine_ls_number_parameters     683
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_ref         0.1493
_refine_ls_wR_factor_gt          0.1304
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.748
_refine_diff_density_min         -1.211
_refine_diff_density_rms         0.095

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.51708(5) 0.21183(3) 0.09585(2) 0.01553(14) Uani 1 1 d . . . . .
O1 O 0.35550(19) 0.26210(12) 0.09135(10) 0.0294(6) Uani 1 1 d . . . . .
N1 N 0.5330(2) 0.21767(12) -0.00045(11) 0.0178(6) Uani 1 1 d . . . . .
N2 N 0.6279(2) 0.12788(12) 0.07912(10) 0.0148(5) Uani 1 1 d . . . . .
N3 N 0.4586(2) 0.12560(12) 0.15721(11) 0.0181(6) Uani 1 1 d . . . . .
C1A C 0.4648(11) 0.1010(5) -0.1128(5) 0.066(3) Uani 0.65(2) 1 d . . P A 1
H1A1 H 0.413563 0.107857 -0.140577 0.099 Uiso 0.65(2) 1 calc R U P A 1
H1A2 H 0.483846 0.054650 -0.111301 0.099 Uiso 0.65(2) 1 calc R U P A 1
H1A3 H 0.525632 0.127437 -0.119323 0.099 Uiso 0.65(2) 1 calc R U P A 1
C3A C 0.3299(10) 0.0766(4) -0.0493(7) 0.083(5) Uani 0.65(2) 1 d . . P A 1
H3A1 H 0.282548 0.073882 -0.079233 0.124 Uiso 0.65(2) 1 calc R U P A 1
H3A2 H 0.294187 0.094794 -0.019962 0.124 Uiso 0.65(2) 1 calc R U P A 1
H3A3 H 0.355229 0.032675 -0.040566 0.124 Uiso 0.65(2) 1 calc R U P A 1
C1B C 0.398(3) 0.0889(8) -0.1155(7) 0.067(7) Uani 0.35(2) 1 d . . P A 2
H1B1 H 0.429417 0.045280 -0.116163 0.100 Uiso 0.35(2) 1 calc R U P A 2
H1B2 H 0.427313 0.116014 -0.142624 0.100 Uiso 0.35(2) 1 calc R U P A 2
H1B3 H 0.324249 0.085140 -0.121483 0.100 Uiso 0.35(2) 1 calc R U P A 2
C3B C 0.387(2) 0.0873(8) -0.0184(9) 0.079(9) Uani 0.35(2) 1 d . . P A 2
H3B1 H 0.414004 0.108493 0.012892 0.118 Uiso 0.35(2) 1 calc R U P A 2
H3B2 H 0.410479 0.041827 -0.019450 0.118 Uiso 0.35(2) 1 calc R U P A 2
H3B3 H 0.311694 0.088011 -0.018499 0.118 Uiso 0.35(2) 1 calc R U P A 2
C2 C 0.4210(3) 0.12118(19) -0.06220(17) 0.0381(10) Uani 1 1 d . . . . .
H2A H 0.475443 0.114286 -0.034844 0.046 Uiso 0.65(2) 1 calc R U P A 1
H2B H 0.497310 0.120732 -0.058149 0.046 Uiso 0.35(2) 1 calc R U P A 2
C4 C 0.3925(3) 0.19356(17) -0.06170(13) 0.0246(7) Uani 1 1 d . . . . .
C5 C 0.3064(3) 0.2149(2) -0.09028(15) 0.0337(9) Uani 1 1 d . . . . .
H5 H 0.266393 0.184051 -0.109479 0.040 Uiso 1 1 calc R U . . .
C6 C 0.2790(3) 0.2795(2) -0.09099(16) 0.0380(10) Uani 1 1 d . . . . .
H6 H 0.220392 0.293234 -0.110695 0.046 Uiso 1 1 calc R U . . .
C7 C 0.3360(3) 0.3248(2) -0.06323(17) 0.0385(10) Uani 1 1 d . . . . .
H7 H 0.316340 0.369564 -0.064183 0.046 Uiso 1 1 calc R U . . .
C8 C 0.4219(3) 0.30617(17) -0.03383(15) 0.0292(8) Uani 1 1 d . . . . .
C9 C 0.4488(2) 0.23982(16) -0.03300(12) 0.0190(7) Uani 1 1 d . . . . .
C10 C 0.4876(4) 0.35673(18) -0.00568(19) 0.0453(12) Uani 1 1 d . . . . .
H10 H 0.521067 0.334921 0.024926 0.054 Uiso 1 1 calc R U . . .
C11 C 0.5721(4) 0.3803(3) -0.0407(3) 0.0695(17) Uani 1 1 d . . . . .
H11A H 0.614306 0.342944 -0.050603 0.104 Uiso 1 1 calc R U . . .
H11B H 0.614987 0.412527 -0.022318 0.104 Uiso 1 1 calc R U . . .
H11C H 0.541193 0.400419 -0.071717 0.104 Uiso 1 1 calc R U . . .
C12 C 0.4250(4) 0.4152(2) 0.0139(2) 0.0607(15) Uani 1 1 d . . . . .
H12A H 0.397013 0.440067 -0.015597 0.091 Uiso 1 1 calc R U . . .
H12B H 0.469466 0.443651 0.035135 0.091 Uiso 1 1 calc R U . . .
H12C H 0.368806 0.399057 0.034499 0.091 Uiso 1 1 calc R U . . .
C13 C 0.6138(3) 0.20102(15) -0.02473(12) 0.0198(7) Uani 1 1 d . . . . .
H13 H 0.615279 0.212389 -0.060170 0.024 Uiso 1 1 calc R U . . .
C14 C 0.7022(2) 0.16681(15) -0.00337(13) 0.0182(7) Uani 1 1 d . . . . .
C15 C 0.7904(3) 0.16552(16) -0.03257(13) 0.0206(7) Uani 1 1 d . . . . .
H15 H 0.788543 0.186885 -0.065077 0.025 Uiso 1 1 calc R U . . .
C16 C 0.8808(3) 0.13454(15) -0.01646(13) 0.0196(7) Uani 1 1 d . . . . .
C17 C 0.8814(3) 0.10073(15) 0.03026(13) 0.0191(7) Uani 1 1 d . . . . .
H17 H 0.941816 0.078802 0.042019 0.023 Uiso 1 1 calc R U . . .
C18 C 0.7947(2) 0.09883(15) 0.05966(12) 0.0165(6) Uani 1 1 d . . . . .
C19 C 0.7046(2) 0.13329(14) 0.04411(12) 0.0153(6) Uani 1 1 d . . . . .
C20 C 0.9798(3) 0.14124(17) -0.04645(14) 0.0248(8) Uani 1 1 d . . . . .
C21 C 0.9602(3) 0.1694(3) -0.10054(17) 0.0449(11) Uani 1 1 d . . . . .
H21A H 0.931903 0.213630 -0.097836 0.067 Uiso 1 1 calc R U . . .
H21B H 0.911520 0.141419 -0.119690 0.067 Uiso 1 1 calc R U . . .
H21C H 1.024787 0.171188 -0.118690 0.067 Uiso 1 1 calc R U . . .
C22 C 1.0315(3) 0.07448(18) -0.05221(15) 0.0305(8) Uani 1 1 d . . . . .
H22A H 1.094654 0.079693 -0.071124 0.046 Uiso 1 1 calc R U . . .
H22B H 0.985094 0.044757 -0.071180 0.046 Uiso 1 1 calc R U . . .
H22C H 1.047693 0.056268 -0.018021 0.046 Uiso 1 1 calc R U . . .
C23 C 1.0521(3) 0.18710(19) -0.01681(17) 0.0345(9) Uani 1 1 d . . . . .
H23A H 1.019607 0.230040 -0.013366 0.052 Uiso 1 1 calc R U . . .
H23B H 1.115672 0.191836 -0.035464 0.052 Uiso 1 1 calc R U . . .
H23C H 1.067487 0.168952 0.017489 0.052 Uiso 1 1 calc R U . . .
C24 C 0.6695(2) 0.08917(14) 0.11819(12) 0.0160(6) Uani 1 1 d . . . . .
C25 C 0.6224(3) 0.06694(15) 0.16308(13) 0.0178(7) Uani 1 1 d . . . . .
C26 C 0.6807(3) 0.02702(15) 0.19696(13) 0.0215(7) Uani 1 1 d . . . . .
H26 H 0.648873 0.010464 0.226654 0.026 Uiso 1 1 calc R U . . .
C27 C 0.7826(3) 0.01039(15) 0.18940(13) 0.0219(7) Uani 1 1 d . . . . .
C28 C 0.8272(2) 0.03250(15) 0.14430(13) 0.0186(7) Uani 1 1 d . . . . .
H28 H 0.896338 0.021763 0.137977 0.022 Uiso 1 1 calc R U . . .
C29 C 0.7715(2) 0.07001(15) 0.10859(12) 0.0172(7) Uani 1 1 d . . . . .
C30 C 0.8430(3) -0.03164(17) 0.22868(14) 0.0273(8) Uani 1 1 d . . . . .
C31A C 0.8139(9) -0.1029(4) 0.2217(4) 0.034(2) Uani 0.503(16) 1 d . U P B 1
H31A H 0.742855 -0.109279 0.231481 0.051 Uiso 0.503(16) 1 calc R U P B 1
H31B H 0.859132 -0.130201 0.243468 0.051 Uiso 0.503(16) 1 calc R U P B 1
H31C H 0.821003 -0.115308 0.185502 0.051 Uiso 0.503(16) 1 calc R U P B 1
C32A C 0.9611(6) -0.0254(5) 0.2235(4) 0.027(2) Uani 0.503(16) 1 d . U P B 1
H32A H 0.995942 -0.047012 0.252773 0.040 Uiso 0.503(16) 1 calc R U P B 1
H32B H 0.980166 0.020986 0.223004 0.040 Uiso 0.503(16) 1 calc R U P B 1
H32C H 0.981398 -0.046201 0.191369 0.040 Uiso 0.503(16) 1 calc R U P B 1
C33A C 0.7918(8) -0.0350(6) 0.2803(4) 0.043(3) Uani 0.503(16) 1 d . U P B 1
H33A H 0.729368 -0.061327 0.276811 0.065 Uiso 0.503(16) 1 calc R U P B 1
H33B H 0.774372 0.009329 0.291434 0.065 Uiso 0.503(16) 1 calc R U P B 1
H33C H 0.838732 -0.055095 0.305820 0.065 Uiso 0.503(16) 1 calc R U P B 1
C31B C 0.8501(10) -0.1029(5) 0.2073(5) 0.042(3) Uani 0.497(16) 1 d . U P B 2
H31D H 0.781572 -0.122443 0.205372 0.063 Uiso 0.497(16) 1 calc R U P B 2
H31E H 0.894654 -0.129133 0.230209 0.063 Uiso 0.497(16) 1 calc R U P B 2
H31F H 0.878357 -0.101893 0.172771 0.063 Uiso 0.497(16) 1 calc R U P B 2
C32B C 0.9501(8) -0.0037(6) 0.2376(4) 0.041(3) Uani 0.497(16) 1 d . U P B 2
H32D H 0.987173 -0.005447 0.205377 0.061 Uiso 0.497(16) 1 calc R U P B 2
H32E H 0.986912 -0.029511 0.264007 0.061 Uiso 0.497(16) 1 calc R U P B 2
H32F H 0.945192 0.041845 0.249058 0.061 Uiso 0.497(16) 1 calc R U P B 2
C33B C 0.8209(8) -0.0093(5) 0.2850(3) 0.033(2) Uani 0.497(16) 1 d . U P B 2
H33D H 0.843266 0.036128 0.289896 0.049 Uiso 0.497(16) 1 calc R U P B 2
H33E H 0.858201 -0.037561 0.309599 0.049 Uiso 0.497(16) 1 calc R U P B 2
H33F H 0.747299 -0.012436 0.290756 0.049 Uiso 0.497(16) 1 calc R U P B 2
C34 C 0.5185(3) 0.08182(15) 0.17716(13) 0.0202(7) Uani 1 1 d . . . . .
H34 H 0.491518 0.056361 0.204169 0.024 Uiso 1 1 calc R U . . .
C35 C 0.3577(3) 0.13037(16) 0.17807(14) 0.0229(7) Uani 1 1 d . . . . .
C36 C 0.2761(3) 0.09643(19) 0.15373(16) 0.0320(9) Uani 1 1 d . . . . .
C37 C 0.1778(3) 0.1054(3) 0.1729(2) 0.0502(13) Uani 1 1 d . . . . .
H37 H 0.120992 0.083460 0.157090 0.060 Uiso 1 1 calc R U . . .
C38 C 0.1634(4) 0.1463(3) 0.2147(2) 0.0637(16) Uani 1 1 d . . . . .
H38 H 0.096217 0.152955 0.226528 0.076 Uiso 1 1 calc R U . . .
C39 C 0.2432(4) 0.1767(2) 0.2390(2) 0.0563(14) Uani 1 1 d . . . . .
H39 H 0.231414 0.202825 0.268471 0.068 Uiso 1 1 calc R U . . .
C40 C 0.3432(3) 0.17038(18) 0.22124(16) 0.0336(9) Uani 1 1 d . . . . .
C41 C 0.2931(3) 0.0490(2) 0.11014(16) 0.0403(10) Uani 1 1 d . . . . .
H41 H 0.357073 0.061918 0.092616 0.048 Uiso 1 1 calc R U . . .
C42 C 0.2048(4) 0.0480(3) 0.0699(2) 0.0658(17) Uani 1 1 d . . . . .
H42A H 0.219754 0.016202 0.042957 0.099 Uiso 1 1 calc R U . . .
H42B H 0.196870 0.091615 0.054587 0.099 Uiso 1 1 calc R U . . .
H42C H 0.141373 0.035633 0.086536 0.099 Uiso 1 1 calc R U . . .
C43 C 0.3069(6) -0.0200(3) 0.1312(2) 0.0759(19) Uani 1 1 d . . . . .
H43A H 0.367500 -0.021392 0.154346 0.114 Uiso 1 1 calc R U . . .
H43B H 0.315889 -0.050486 0.102564 0.114 Uiso 1 1 calc R U . . .
H43C H 0.246342 -0.032449 0.150165 0.114 Uiso 1 1 calc R U . . .
C44 C 0.4317(4) 0.20372(19) 0.25071(16) 0.0396(10) Uani 1 1 d . . . . .
H44 H 0.489925 0.208358 0.226880 0.048 Uiso 1 1 calc R U . . .
C45 C 0.4674(4) 0.1612(2) 0.29594(19) 0.0528(12) Uani 1 1 d . . . . .
H45A H 0.410360 0.154014 0.318877 0.079 Uiso 1 1 calc R U . . .
H45B H 0.523471 0.183159 0.314967 0.079 Uiso 1 1 calc R U . . .
H45C H 0.491401 0.118950 0.283092 0.079 Uiso 1 1 calc R U . . .
C46 C 0.4041(5) 0.2721(2) 0.2703(2) 0.0594(15) Uani 1 1 d . . . . .
H46A H 0.374146 0.297922 0.241862 0.089 Uiso 1 1 calc R U . . .
H46B H 0.465919 0.293862 0.283974 0.089 Uiso 1 1 calc R U . . .
H46C H 0.354411 0.268081 0.297648 0.089 Uiso 1 1 calc R U . . .
C56 C 0.2601(3) 0.24296(19) 0.06488(17) 0.0345(9) Uani 1 1 d . . . . .
H56A H 0.232417 0.202573 0.080252 0.041 Uiso 1 1 calc R U . . .
H56B H 0.271291 0.234967 0.027892 0.041 Uiso 1 1 calc R U . . .
C57 C 0.1884(4) 0.2985(3) 0.0715(3) 0.087(2) Uani 1 1 d . . . . .
H57A H 0.116590 0.283204 0.071658 0.104 Uiso 1 1 calc R U . . .
H57B H 0.195527 0.331373 0.043828 0.104 Uiso 1 1 calc R U . . .
C58 C 0.2218(4) 0.3259(3) 0.1230(3) 0.085(2) Uani 1 1 d . . . . .
H58A H 0.207993 0.373459 0.124530 0.103 Uiso 1 1 calc R U . . .
H58B H 0.185287 0.303950 0.151038 0.103 Uiso 1 1 calc R U . . .
C59 C 0.3319(4) 0.3129(2) 0.12754(19) 0.0478(12) Uani 1 1 d . . . . .
H59A H 0.370863 0.353104 0.119824 0.057 Uiso 1 1 calc R U . . .
H59B H 0.350827 0.298727 0.163021 0.057 Uiso 1 1 calc R U . . .
Sn1 Sn 0.67262(2) 0.30732(2) 0.16115(2) 0.02515(8) Uani 1 1 d . . . . .
Si1 Si 0.76120(10) 0.27048(5) 0.24778(5) 0.0385(3) Uani 1 1 d . . . . .
Si2 Si 0.64490(9) 0.42994(5) 0.17947(5) 0.0340(3) Uani 1 1 d . . . . .
Si3 Si 0.84182(9) 0.31530(5) 0.11208(5) 0.0346(3) Uani 1 1 d . . . . .
C47 C 0.7667(5) 0.1785(2) 0.2514(2) 0.0661(17) Uani 1 1 d . . . . .
H47A H 0.807448 0.161700 0.223246 0.099 Uiso 1 1 calc R U . . .
H47B H 0.697219 0.160658 0.248358 0.099 Uiso 1 1 calc R U . . .
H47C H 0.798376 0.165285 0.284485 0.099 Uiso 1 1 calc R U . . .
C48 C 0.8961(4) 0.3000(2) 0.2587(2) 0.0548(13) Uani 1 1 d . . . . .
H48A H 0.896544 0.347902 0.260564 0.082 Uiso 1 1 calc R U . . .
H48B H 0.937833 0.285702 0.230063 0.082 Uiso 1 1 calc R U . . .
H48C H 0.924219 0.281831 0.291007 0.082 Uiso 1 1 calc R U . . .
C49 C 0.6946(5) 0.2986(3) 0.30756(19) 0.0619(15) Uani 1 1 d . . . . .
H49A H 0.732062 0.282340 0.338241 0.093 Uiso 1 1 calc R U . . .
H49B H 0.624577 0.281402 0.307034 0.093 Uiso 1 1 calc R U . . .
H49C H 0.692669 0.346498 0.308369 0.093 Uiso 1 1 calc R U . . .
C50 C 0.7421(4) 0.4700(2) 0.22366(19) 0.0520(13) Uani 1 1 d . . . . .
H50A H 0.808986 0.469630 0.207615 0.078 Uiso 1 1 calc R U . . .
H50B H 0.746683 0.445989 0.256317 0.078 Uiso 1 1 calc R U . . .
H50C H 0.721559 0.515288 0.230150 0.078 Uiso 1 1 calc R U . . .
C51 C 0.5168(4) 0.4442(3) 0.2086(3) 0.080(2) Uani 1 1 d . . . . .
H51A H 0.516581 0.424791 0.243104 0.120 Uiso 1 1 calc R U . . .
H51B H 0.463094 0.423937 0.186841 0.120 Uiso 1 1 calc R U . . .
H51C H 0.504137 0.491364 0.211064 0.120 Uiso 1 1 calc R U . . .
C52 C 0.6462(5) 0.4794(2) 0.1181(2) 0.0672(16) Uani 1 1 d . . . . .
H52A H 0.634181 0.525609 0.125931 0.101 Uiso 1 1 calc R U . . .
H52B H 0.592314 0.463564 0.094130 0.101 Uiso 1 1 calc R U . . .
H52C H 0.712915 0.474681 0.102225 0.101 Uiso 1 1 calc R U . . .
C53 C 0.8148(5) 0.3276(3) 0.04101(18) 0.0625(15) Uani 1 1 d . . . . .
H53A H 0.879381 0.328004 0.022878 0.094 Uiso 1 1 calc R U . . .
H53B H 0.779277 0.369374 0.035476 0.094 Uiso 1 1 calc R U . . .
H53C H 0.771555 0.291814 0.027742 0.094 Uiso 1 1 calc R U . . .
C54 C 0.9180(4) 0.2372(2) 0.1193(2) 0.0565(14) Uani 1 1 d . . . . .
H54A H 0.871886 0.199525 0.115600 0.085 Uiso 1 1 calc R U . . .
H54B H 0.952204 0.236100 0.153405 0.085 Uiso 1 1 calc R U . . .
H54C H 0.969360 0.235326 0.092669 0.085 Uiso 1 1 calc R U . . .
C55 C 0.9314(3) 0.3847(2) 0.1314(2) 0.0459(12) Uani 1 1 d . . . . .
H55A H 0.952714 0.379749 0.167736 0.069 Uiso 1 1 calc R U . . .
H55B H 0.895949 0.426570 0.126548 0.069 Uiso 1 1 calc R U . . .
H55C H 0.991772 0.383513 0.110026 0.069 Uiso 1 1 calc R U . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 N2 2.295(3) . ?
Ca1 O1 2.349(2) . ?
Ca1 N3 2.511(3) . ?
Ca1 N1 2.519(3) . ?
Ca1 Sn1 3.2564(7) . ?
O1 C59 1.440(5) . ?
O1 C56 1.459(4) . ?
N1 C13 1.293(4) . ?
N1 C9 1.440(4) . ?
N2 C19 1.379(4) . ?
N2 C24 1.385(4) . ?
N3 C34 1.287(4) . ?
N3 C35 1.446(4) . ?
C1A C2 1.507(11) . ?
C1A H1A1 0.9800 . ?
C1A H1A2 0.9800 . ?
C1A H1A3 0.9800 . ?
C3A C2 1.545(10) . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C3A H3A3 0.9800 . ?
C1B C2 1.554(16) . ?
C1B H1B1 0.9800 . ?
C1B H1B2 0.9800 . ?
C1B H1B3 0.9800 . ?
C3B C2 1.416(18) . ?
C3B H3B1 0.9800 . ?
C3B H3B2 0.9800 . ?
C3B H3B3 0.9800 . ?
C2 C4 1.525(5) . ?
C2 H2A 1.0000 . ?
C2 H2B 1.0000 . ?
C4 C5 1.399(5) . ?
C4 C9 1.399(5) . ?
C5 C6 1.369(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.378(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.401(5) . ?
C8 C10 1.517(5) . ?
C10 C11 1.531(8) . ?
C10 C12 1.543(7) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.447(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.400(5) . ?
C14 C19 1.410(4) . ?
C15 C16 1.394(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.396(5) . ?
C16 C20 1.537(5) . ?
C17 C18 1.387(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.421(4) . ?
C18 C29 1.442(4) . ?
C20 C23 1.523(5) . ?
C20 C22 1.532(5) . ?
C20 C21 1.532(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.410(5) . ?
C24 C29 1.419(5) . ?
C25 C26 1.407(4) . ?
C25 C34 1.450(5) . ?
C26 C27 1.395(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.399(5) . ?
C27 C30 1.534(5) . ?
C28 C29 1.391(4) . ?
C28 H28 0.9500 . ?
C30 C31A 1.514(9) . ?
C30 C33A 1.517(10) . ?
C30 C32B 1.523(10) . ?
C30 C32A 1.559(9) . ?
C30 C31B 1.563(10) . ?
C30 C33B 1.569(9) . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34 H34 0.9500 . ?
C35 C40 1.405(5) . ?
C35 C36 1.406(5) . ?
C36 C37 1.404(6) . ?
C36 C41 1.512(6) . ?
C37 C38 1.387(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.354(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.405(6) . ?
C39 H39 0.9500 . ?
C40 C44 1.528(6) . ?
C41 C43 1.520(6) . ?
C41 C42 1.532(6) . ?
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 . ?
C44 C45 1.523(6) . ?
C44 C46 1.534(6) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C56 C57 1.484(6) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.503(8) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.465(7) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
Sn1 Si2 2.5781(11) . ?
Sn1 Si3 2.5923(12) . ?
Sn1 Si1 2.6092(12) . ?
Si1 C48 1.876(5) . ?
Si1 C47 1.883(5) . ?
Si1 C49 1.893(5) . ?
Si2 C50 1.874(4) . ?
Si2 C51 1.881(5) . ?
Si2 C52 1.889(5) . ?
Si3 C53 1.885(5) . ?
Si3 C54 1.888(5) . ?
Si3 C55 1.896(4) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 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
N2 Ca1 O1 152.79(9) . . ?
N2 Ca1 N3 78.58(9) . . ?
O1 Ca1 N3 92.72(9) . . ?
N2 Ca1 N1 77.02(9) . . ?
O1 Ca1 N1 91.81(9) . . ?
N3 Ca1 N1 134.40(9) . . ?
N2 Ca1 Sn1 99.15(7) . . ?
O1 Ca1 Sn1 108.06(6) . . ?
N3 Ca1 Sn1 106.70(7) . . ?
N1 Ca1 Sn1 114.79(6) . . ?
C59 O1 C56 107.7(3) . . ?
C59 O1 Ca1 119.6(2) . . ?
C56 O1 Ca1 131.4(2) . . ?
C13 N1 C9 114.7(3) . . ?
C13 N1 Ca1 124.5(2) . . ?
C9 N1 Ca1 120.9(2) . . ?
C19 N2 C24 104.6(3) . . ?
C19 N2 Ca1 122.76(19) . . ?
C24 N2 Ca1 121.6(2) . . ?
C34 N3 C35 116.5(3) . . ?
C34 N3 Ca1 123.4(2) . . ?
C35 N3 Ca1 119.34(19) . . ?
C2 C1A H1A1 109.5 . . ?
C2 C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
C2 C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
C2 C3A H3A1 109.5 . . ?
C2 C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
C2 C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C2 C1B H1B1 109.5 . . ?
C2 C1B H1B2 109.5 . . ?
H1B1 C1B H1B2 109.5 . . ?
C2 C1B H1B3 109.5 . . ?
H1B1 C1B H1B3 109.5 . . ?
H1B2 C1B H1B3 109.5 . . ?
C2 C3B H3B1 109.5 . . ?
C2 C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 109.5 . . ?
C2 C3B H3B3 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?
C3B C2 C4 112.6(8) . . ?
C1A C2 C4 111.9(5) . . ?
C1A C2 C3A 110.1(6) . . ?
C4 C2 C3A 112.4(5) . . ?
C3B C2 C1B 116.8(11) . . ?
C4 C2 C1B 112.3(7) . . ?
C1A C2 H2A 107.4 . . ?
C4 C2 H2A 107.4 . . ?
C3A C2 H2A 107.4 . . ?
C3B C2 H2B 104.5 . . ?
C4 C2 H2B 104.5 . . ?
C1B C2 H2B 104.5 . . ?
C5 C4 C9 118.3(3) . . ?
C5 C4 C2 119.3(3) . . ?
C9 C4 C2 122.4(3) . . ?
C6 C5 C4 120.9(4) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 120.3(4) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C8 121.2(4) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C7 C8 C9 118.1(3) . . ?
C7 C8 C10 120.9(3) . . ?
C9 C8 C10 120.9(3) . . ?
C4 C9 C8 121.2(3) . . ?
C4 C9 N1 118.7(3) . . ?
C8 C9 N1 120.0(3) . . ?
C8 C10 C11 109.6(4) . . ?
C8 C10 C12 112.8(4) . . ?
C11 C10 C12 110.6(4) . . ?
C8 C10 H10 107.9 . . ?
C11 C10 H10 107.9 . . ?
C12 C10 H10 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 126.6(3) . . ?
N1 C13 H13 116.7 . . ?
C14 C13 H13 116.7 . . ?
C15 C14 C19 118.0(3) . . ?
C15 C14 C13 117.6(3) . . ?
C19 C14 C13 124.4(3) . . ?
C16 C15 C14 123.4(3) . . ?
C16 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
C15 C16 C17 117.9(3) . . ?
C15 C16 C20 121.8(3) . . ?
C17 C16 C20 120.2(3) . . ?
C18 C17 C16 120.7(3) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 121.0(3) . . ?
C17 C18 C29 134.1(3) . . ?
C19 C18 C29 104.9(3) . . ?
N2 C19 C14 128.3(3) . . ?
N2 C19 C18 112.8(3) . . ?
C14 C19 C18 119.0(3) . . ?
C23 C20 C22 109.2(3) . . ?
C23 C20 C21 108.4(3) . . ?
C22 C20 C21 107.8(3) . . ?
C23 C20 C16 108.5(3) . . ?
C22 C20 C16 110.5(3) . . ?
C21 C20 C16 112.3(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 C25 128.2(3) . . ?
N2 C24 C29 112.2(3) . . ?
C25 C24 C29 119.6(3) . . ?
C26 C25 C24 117.5(3) . . ?
C26 C25 C34 117.2(3) . . ?
C24 C25 C34 125.3(3) . . ?
C27 C26 C25 123.7(3) . . ?
C27 C26 H26 118.2 . . ?
C25 C26 H26 118.2 . . ?
C26 C27 C28 117.6(3) . . ?
C26 C27 C30 121.1(3) . . ?
C28 C27 C30 121.2(3) . . ?
C29 C28 C27 120.9(3) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C24 120.6(3) . . ?
C28 C29 C18 133.8(3) . . ?
C24 C29 C18 105.5(3) . . ?
C31A C30 C33A 87.0(8) . . ?
C31A C30 C27 109.6(4) . . ?
C33A C30 C27 112.4(4) . . ?
C32B C30 C27 110.1(4) . . ?
C31A C30 C32A 108.3(5) . . ?
C33A C30 C32A 123.0(7) . . ?
C27 C30 C32A 112.8(4) . . ?
C32B C30 C31B 109.8(6) . . ?
C27 C30 C31B 108.7(5) . . ?
C32B C30 C33B 86.8(8) . . ?
C27 C30 C33B 110.6(4) . . ?
C31B C30 C33B 128.2(7) . . ?
C30 C31A H31A 109.5 . . ?
C30 C31A H31B 109.5 . . ?
H31A C31A H31B 109.5 . . ?
C30 C31A H31C 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C30 C32A H32A 109.5 . . ?
C30 C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C30 C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C30 C33A H33A 109.5 . . ?
C30 C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
C30 C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C30 C31B H31D 109.5 . . ?
C30 C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C30 C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C30 C32B H32D 109.5 . . ?
C30 C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C30 C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C30 C33B H33D 109.5 . . ?
C30 C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C30 C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
N3 C34 C25 127.4(3) . . ?
N3 C34 H34 116.3 . . ?
C25 C34 H34 116.3 . . ?
C40 C35 C36 121.8(3) . . ?
C40 C35 N3 119.0(3) . . ?
C36 C35 N3 119.1(3) . . ?
C37 C36 C35 117.8(4) . . ?
C37 C36 C41 120.4(4) . . ?
C35 C36 C41 121.7(3) . . ?
C38 C37 C36 120.3(4) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C39 C38 C37 121.3(4) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C38 C39 C40 121.0(5) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C35 C40 C39 117.7(4) . . ?
C35 C40 C44 122.7(3) . . ?
C39 C40 C44 119.5(4) . . ?
C36 C41 C43 110.1(4) . . ?
C36 C41 C42 113.2(4) . . ?
C43 C41 C42 108.1(4) . . ?
C36 C41 H41 108.4 . . ?
C43 C41 H41 108.4 . . ?
C42 C41 H41 108.4 . . ?
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 . . ?
C45 C44 C40 109.9(3) . . ?
C45 C44 C46 109.5(4) . . ?
C40 C44 C46 112.9(4) . . ?
C45 C44 H44 108.1 . . ?
C40 C44 H44 108.1 . . ?
C46 C44 H44 108.1 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O1 C56 C57 105.9(3) . . ?
O1 C56 H56A 110.6 . . ?
C57 C56 H56A 110.6 . . ?
O1 C56 H56B 110.6 . . ?
C57 C56 H56B 110.6 . . ?
H56A C56 H56B 108.7 . . ?
C56 C57 C58 102.8(5) . . ?
C56 C57 H57A 111.2 . . ?
C58 C57 H57A 111.2 . . ?
C56 C57 H57B 111.2 . . ?
C58 C57 H57B 111.2 . . ?
H57A C57 H57B 109.1 . . ?
C59 C58 C57 105.2(4) . . ?
C59 C58 H58A 110.7 . . ?
C57 C58 H58A 110.7 . . ?
C59 C58 H58B 110.7 . . ?
C57 C58 H58B 110.7 . . ?
H58A C58 H58B 108.8 . . ?
O1 C59 C58 107.9(4) . . ?
O1 C59 H59A 110.1 . . ?
C58 C59 H59A 110.1 . . ?
O1 C59 H59B 110.1 . . ?
C58 C59 H59B 110.1 . . ?
H59A C59 H59B 108.4 . . ?
Si2 Sn1 Si3 99.01(4) . . ?
Si2 Sn1 Si1 100.51(4) . . ?
Si3 Sn1 Si1 94.56(4) . . ?
Si2 Sn1 Ca1 126.11(3) . . ?
Si3 Sn1 Ca1 108.07(3) . . ?
Si1 Sn1 Ca1 121.97(3) . . ?
C48 Si1 C47 106.2(3) . . ?
C48 Si1 C49 103.5(2) . . ?
C47 Si1 C49 106.2(3) . . ?
C48 Si1 Sn1 115.26(17) . . ?
C47 Si1 Sn1 110.26(16) . . ?
C49 Si1 Sn1 114.63(19) . . ?
C50 Si2 C51 106.3(3) . . ?
C50 Si2 C52 105.0(2) . . ?
C51 Si2 C52 106.8(3) . . ?
C50 Si2 Sn1 116.16(16) . . ?
C51 Si2 Sn1 110.91(16) . . ?
C52 Si2 Sn1 111.04(17) . . ?
C53 Si3 C54 107.0(3) . . ?
C53 Si3 C55 104.8(2) . . ?
C54 Si3 C55 106.6(2) . . ?
C53 Si3 Sn1 110.66(19) . . ?
C54 Si3 Sn1 110.69(17) . . ?
C55 Si3 Sn1 116.48(15) . . ?
Si1 C47 H47A 109.5 . . ?
Si1 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
Si1 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si1 C48 H48A 109.5 . . ?
Si1 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
Si1 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si1 C49 H49A 109.5 . . ?
Si1 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
Si1 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si2 C50 H50A 109.5 . . ?
Si2 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
Si2 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si2 C51 H51A 109.5 . . ?
Si2 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si2 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si2 C52 H52A 109.5 . . ?
Si2 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si2 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si3 C53 H53A 109.5 . . ?
Si3 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si3 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si3 C54 H54A 109.5 . . ?
Si3 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si3 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si3 C55 H55A 109.5 . . ?
Si3 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Si3 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 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
C3B C2 C4 C5 -98.6(16) . . . . ?
C1A C2 C4 C5 72.9(8) . . . . ?
C3A C2 C4 C5 -51.6(9) . . . . ?
C1B C2 C4 C5 35.8(15) . . . . ?
C3B C2 C4 C9 80.6(16) . . . . ?
C1A C2 C4 C9 -108.0(7) . . . . ?
C3A C2 C4 C9 127.5(9) . . . . ?
C1B C2 C4 C9 -145.1(14) . . . . ?
C9 C4 C5 C6 1.3(6) . . . . ?
C2 C4 C5 C6 -179.6(4) . . . . ?
C4 C5 C6 C7 -0.2(6) . . . . ?
C5 C6 C7 C8 -0.3(7) . . . . ?
C6 C7 C8 C9 -0.3(6) . . . . ?
C6 C7 C8 C10 176.7(4) . . . . ?
C5 C4 C9 C8 -1.8(5) . . . . ?
C2 C4 C9 C8 179.0(4) . . . . ?
C5 C4 C9 N1 175.4(3) . . . . ?
C2 C4 C9 N1 -3.7(5) . . . . ?
C7 C8 C9 C4 1.4(6) . . . . ?
C10 C8 C9 C4 -175.6(4) . . . . ?
C7 C8 C9 N1 -175.9(3) . . . . ?
C10 C8 C9 N1 7.2(6) . . . . ?
C13 N1 C9 C4 74.4(4) . . . . ?
Ca1 N1 C9 C4 -104.8(3) . . . . ?
C13 N1 C9 C8 -108.3(4) . . . . ?
Ca1 N1 C9 C8 72.5(4) . . . . ?
C7 C8 C10 C11 -90.0(5) . . . . ?
C9 C8 C10 C11 86.8(5) . . . . ?
C7 C8 C10 C12 33.7(6) . . . . ?
C9 C8 C10 C12 -149.4(4) . . . . ?
C9 N1 C13 C14 -168.6(3) . . . . ?
Ca1 N1 C13 C14 10.6(5) . . . . ?
N1 C13 C14 C15 -166.7(3) . . . . ?
N1 C13 C14 C19 15.1(5) . . . . ?
C19 C14 C15 C16 -1.9(5) . . . . ?
C13 C14 C15 C16 179.8(3) . . . . ?
C14 C15 C16 C17 2.9(5) . . . . ?
C14 C15 C16 C20 -172.4(3) . . . . ?
C15 C16 C17 C18 -0.6(5) . . . . ?
C20 C16 C17 C18 174.8(3) . . . . ?
C16 C17 C18 C19 -2.5(5) . . . . ?
C16 C17 C18 C29 -178.8(3) . . . . ?
C24 N2 C19 C14 179.0(3) . . . . ?
Ca1 N2 C19 C14 -36.7(4) . . . . ?
C24 N2 C19 C18 0.1(3) . . . . ?
Ca1 N2 C19 C18 144.3(2) . . . . ?
C15 C14 C19 N2 179.9(3) . . . . ?
C13 C14 C19 N2 -1.9(5) . . . . ?
C15 C14 C19 C18 -1.3(4) . . . . ?
C13 C14 C19 C18 176.9(3) . . . . ?
C17 C18 C19 N2 -177.5(3) . . . . ?
C29 C18 C19 N2 -0.3(3) . . . . ?
C17 C18 C19 C14 3.5(4) . . . . ?
C29 C18 C19 C14 -179.3(3) . . . . ?
C15 C16 C20 C23 105.3(4) . . . . ?
C17 C16 C20 C23 -70.0(4) . . . . ?
C15 C16 C20 C22 -135.0(3) . . . . ?
C17 C16 C20 C22 49.8(4) . . . . ?
C15 C16 C20 C21 -14.5(5) . . . . ?
C17 C16 C20 C21 170.3(3) . . . . ?
C19 N2 C24 C25 -178.2(3) . . . . ?
Ca1 N2 C24 C25 37.1(4) . . . . ?
C19 N2 C24 C29 0.1(3) . . . . ?
Ca1 N2 C24 C29 -144.6(2) . . . . ?
N2 C24 C25 C26 179.1(3) . . . . ?
C29 C24 C25 C26 1.0(4) . . . . ?
N2 C24 C25 C34 -0.8(5) . . . . ?
C29 C24 C25 C34 -178.9(3) . . . . ?
C24 C25 C26 C27 2.3(5) . . . . ?
C34 C25 C26 C27 -177.8(3) . . . . ?
C25 C26 C27 C28 -3.0(5) . . . . ?
C25 C26 C27 C30 178.1(3) . . . . ?
C26 C27 C28 C29 0.3(5) . . . . ?
C30 C27 C28 C29 179.3(3) . . . . ?
C27 C28 C29 C24 2.8(5) . . . . ?
C27 C28 C29 C18 -179.4(3) . . . . ?
N2 C24 C29 C28 178.1(3) . . . . ?
C25 C24 C29 C28 -3.5(5) . . . . ?
N2 C24 C29 C18 -0.3(3) . . . . ?
C25 C24 C29 C18 178.2(3) . . . . ?
C17 C18 C29 C28 -1.0(6) . . . . ?
C19 C18 C29 C28 -177.7(3) . . . . ?
C17 C18 C29 C24 177.0(3) . . . . ?
C19 C18 C29 C24 0.3(3) . . . . ?
C26 C27 C30 C31A 78.5(7) . . . . ?
C28 C27 C30 C31A -100.4(6) . . . . ?
C26 C27 C30 C33A -16.4(7) . . . . ?
C28 C27 C30 C33A 164.7(6) . . . . ?
C26 C27 C30 C32B -137.0(6) . . . . ?
C28 C27 C30 C32B 44.1(7) . . . . ?
C26 C27 C30 C32A -160.7(5) . . . . ?
C28 C27 C30 C32A 20.4(6) . . . . ?
C26 C27 C30 C31B 102.7(7) . . . . ?
C28 C27 C30 C31B -76.2(7) . . . . ?
C26 C27 C30 C33B -42.7(6) . . . . ?
C28 C27 C30 C33B 138.4(5) . . . . ?
C35 N3 C34 C25 179.6(3) . . . . ?
Ca1 N3 C34 C25 -10.3(5) . . . . ?
C26 C25 C34 N3 166.9(3) . . . . ?
C24 C25 C34 N3 -13.2(6) . . . . ?
C34 N3 C35 C40 87.2(4) . . . . ?
Ca1 N3 C35 C40 -83.3(3) . . . . ?
C34 N3 C35 C36 -94.7(4) . . . . ?
Ca1 N3 C35 C36 94.8(3) . . . . ?
C40 C35 C36 C37 2.2(5) . . . . ?
N3 C35 C36 C37 -175.9(3) . . . . ?
C40 C35 C36 C41 -174.8(3) . . . . ?
N3 C35 C36 C41 7.1(5) . . . . ?
C35 C36 C37 C38 -0.5(6) . . . . ?
C41 C36 C37 C38 176.5(4) . . . . ?
C36 C37 C38 C39 -2.0(8) . . . . ?
C37 C38 C39 C40 2.8(8) . . . . ?
C36 C35 C40 C39 -1.4(6) . . . . ?
N3 C35 C40 C39 176.7(4) . . . . ?
C36 C35 C40 C44 175.4(3) . . . . ?
N3 C35 C40 C44 -6.5(5) . . . . ?
C38 C39 C40 C35 -1.2(7) . . . . ?
C38 C39 C40 C44 -178.0(5) . . . . ?
C37 C36 C41 C43 -84.3(5) . . . . ?
C35 C36 C41 C43 92.5(5) . . . . ?
C37 C36 C41 C42 36.8(5) . . . . ?
C35 C36 C41 C42 -146.3(4) . . . . ?
C35 C40 C44 C45 -93.9(5) . . . . ?
C39 C40 C44 C45 82.8(5) . . . . ?
C35 C40 C44 C46 143.5(4) . . . . ?
C39 C40 C44 C46 -39.8(6) . . . . ?
C59 O1 C56 C57 20.6(5) . . . . ?
Ca1 O1 C56 C57 -173.5(4) . . . . ?
O1 C56 C57 C58 -31.5(7) . . . . ?
C56 C57 C58 C59 30.8(8) . . . . ?
C56 O1 C59 C58 -0.7(6) . . . . ?
Ca1 O1 C59 C58 -168.6(4) . . . . ?
C57 C58 C59 O1 -19.1(7) . . . . ?

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

#...............................................................................
# .RES SHELXL file: job_sq.res
#...............................................................................



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

#...............................................................................
# .FAB SHELXL file: job_sq.fab
#...............................................................................



# ............... End of .FAB file ........................................... #
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR COMPOUND 1 (PC469_2)                                   #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################


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

data_PC2170
_database_code_depnum_ccdc_archive 'CCDC 2003446'
loop_
_audit_author_name
_audit_author_address
'Vincent DORCET'
;ISCR
France
;
_audit_update_record             
;
2020-05-12 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;

_audit_creation_method           'SHELXL-2017_1, CRYSCALC (Oct. 2018)'

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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C100 H138 Ca4 N6 O2'
_chemical_formula_sum            'C100 H138 Ca4 N6 O2'
_chemical_formula_weight         1616.48
_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                   13.5213(19)
_cell_length_b                   13.6820(15)
_cell_length_c                   14.4001(16)
_cell_angle_alpha                62.706(4)
_cell_angle_beta                 71.846(5)
_cell_angle_gamma                81.977(5)
_cell_volume                     2249.5(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4394
_cell_measurement_theta_min      2.3107
_cell_measurement_theta_max      27.5513
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.080
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             876
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.292
_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  0.943
_exptl_absorpt_correction_T_max  0.977

#------------------------------------------------------------------------------#
#                               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  0.2440
_diffrn_reflns_av_uneti/neti     0.1064
_diffrn_reflns_number            10303
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.913
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             10303
_reflns_number_gt                7498
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

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

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

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

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

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0870P)²+9.2330P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10303
_refine_ls_number_parameters     523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1552
_refine_ls_R_factor_gt           0.1180
_refine_ls_wR_factor_ref         0.2641
_refine_ls_wR_factor_gt          0.2467
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_restrained_S_all      1.170
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.700
_refine_diff_density_min         -1.038
_refine_diff_density_rms         0.112

#...............................................................................
# .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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.39999(7) 0.32733(7) 0.49529(7) 0.0126(2) Uani 1 1 d . . . . .
Ca2 Ca 0.42311(8) 0.48605(8) 0.63271(7) 0.0138(2) Uani 1 1 d . . . . .
N1 N 0.4796(3) 0.4443(3) 0.2901(3) 0.0162(8) Uani 1 1 d . . . . .
N2 N 0.5802(3) 0.3025(3) 0.4692(3) 0.0134(8) Uani 1 1 d . . . . .
N3 N 0.4033(3) 0.2935(3) 0.6771(3) 0.0125(8) Uani 1 1 d . . . . .
O1 O 0.3281(3) 0.1649(3) 0.5176(3) 0.0249(8) Uani 1 1 d . . . . .
C1 C 0.4278(4) 0.5204(4) 0.2126(4) 0.0172(10) Uani 1 1 d . . . . .
C2 C 0.3180(4) 0.5164(5) 0.2348(4) 0.0235(11) Uani 1 1 d . . . . .
C3 C 0.2672(5) 0.5965(5) 0.1637(5) 0.0280(12) Uani 1 1 d . . . . .
H3 H 0.193383 0.594947 0.182209 0.034 Uiso 1 1 calc R U . . .
C4 C 0.3214(5) 0.6785(5) 0.0667(5) 0.0295(13) Uani 1 1 d . . . . .
H4 H 0.285430 0.733342 0.019267 0.035 Uiso 1 1 calc R U . . .
C5 C 0.4280(5) 0.6798(4) 0.0396(4) 0.0266(12) Uani 1 1 d . . . . .
H5 H 0.465275 0.735318 -0.027976 0.032 Uiso 1 1 calc R U . . .
C6 C 0.4835(4) 0.6015(4) 0.1088(4) 0.0195(10) Uani 1 1 d . . . . .
C7 C 0.2562(5) 0.4192(5) 0.3341(4) 0.0291(13) Uani 1 1 d . . . . .
H7 H 0.306439 0.358196 0.357741 0.035 Uiso 1 1 calc R U . . .
C8 C 0.1724(5) 0.3751(6) 0.3137(5) 0.0420(16) Uani 1 1 d . . . . .
H8A H 0.120129 0.432220 0.293382 0.063 Uiso 1 1 calc R U . . .
H8B H 0.139087 0.310859 0.380089 0.063 Uiso 1 1 calc R U . . .
H8C H 0.203696 0.353716 0.254569 0.063 Uiso 1 1 calc R U . . .
C9 C 0.2082(5) 0.4509(6) 0.4277(5) 0.0401(16) Uani 1 1 d . . . . .
H9A H 0.263063 0.477278 0.442017 0.060 Uiso 1 1 calc R U . . .
H9B H 0.174036 0.386448 0.493246 0.060 Uiso 1 1 calc R U . . .
H9C H 0.156885 0.509206 0.407894 0.060 Uiso 1 1 calc R U . . .
C10 C 0.6013(4) 0.6051(4) 0.0662(4) 0.0223(11) Uani 1 1 d . . . . .
H10 H 0.629812 0.550446 0.126776 0.027 Uiso 1 1 calc R U . . .
C11 C 0.6380(5) 0.5727(5) -0.0276(5) 0.0322(13) Uani 1 1 d . . . . .
H11A H 0.608668 0.500758 -0.004149 0.048 Uiso 1 1 calc R U . . .
H11B H 0.714178 0.568635 -0.048909 0.048 Uiso 1 1 calc R U . . .
H11C H 0.614782 0.627836 -0.089809 0.048 Uiso 1 1 calc R U . . .
C12 C 0.6479(5) 0.7181(4) 0.0267(5) 0.0290(13) Uani 1 1 d . . . . .
H12A H 0.627502 0.771342 -0.038268 0.044 Uiso 1 1 calc R U . . .
H12B H 0.723948 0.712817 0.008718 0.044 Uiso 1 1 calc R U . . .
H12C H 0.622000 0.742411 0.084255 0.044 Uiso 1 1 calc R U . . .
C13 C 0.5336(4) 0.3603(4) 0.2549(4) 0.0196(10) Uani 1 1 d . . . . .
H13A H 0.541915 0.388335 0.176124 0.023 Uiso 1 1 calc R U . . .
H13B H 0.489331 0.293531 0.293955 0.023 Uiso 1 1 calc R U . . .
C14 C 0.6388(4) 0.3289(4) 0.2747(4) 0.0142(9) Uani 1 1 d . . . . .
C15 C 0.7261(4) 0.3229(4) 0.1946(4) 0.0180(10) Uani 1 1 d . . . . .
H15 H 0.717376 0.340695 0.125642 0.022 Uiso 1 1 calc R U . . .
C16 C 0.8254(4) 0.2926(4) 0.2083(4) 0.0197(10) Uani 1 1 d . . . . .
C17 C 0.8376(4) 0.2614(4) 0.3101(4) 0.0170(10) Uani 1 1 d . . . . .
H17 H 0.903738 0.238303 0.322893 0.020 Uiso 1 1 calc R U . . .
C18 C 0.7524(4) 0.2642(4) 0.3940(4) 0.0169(10) Uani 1 1 d . . . . .
C19 C 0.6548(4) 0.3007(4) 0.3762(4) 0.0140(9) Uani 1 1 d . . . . .
C20 C 0.9157(4) 0.2903(5) 0.1132(4) 0.0253(12) Uani 1 1 d . . . . .
C21 C 0.9038(5) 0.1910(6) 0.0964(5) 0.0406(16) Uani 1 1 d . . . . .
H21A H 0.904243 0.123514 0.162875 0.061 Uiso 1 1 calc R U . . .
H21B H 0.961693 0.189376 0.035807 0.061 Uiso 1 1 calc R U . . .
H21C H 0.837872 0.196070 0.079531 0.061 Uiso 1 1 calc R U . . .
C22 C 1.0221(4) 0.2829(6) 0.1341(5) 0.0346(14) Uani 1 1 d . . . . .
H22A H 1.031675 0.347001 0.143816 0.052 Uiso 1 1 calc R U . . .
H22B H 1.077572 0.281426 0.071837 0.052 Uiso 1 1 calc R U . . .
H22C H 1.024806 0.215603 0.200010 0.052 Uiso 1 1 calc R U . . .
C23 C 0.9147(5) 0.3961(5) 0.0087(4) 0.0352(14) Uani 1 1 d . . . . .
H23A H 0.850419 0.398856 -0.010233 0.053 Uiso 1 1 calc R U . . .
H23B H 0.974801 0.396504 -0.050980 0.053 Uiso 1 1 calc R U . . .
H23C H 0.918266 0.460256 0.020774 0.053 Uiso 1 1 calc R U . . .
C24 C 0.6355(4) 0.2586(4) 0.5488(4) 0.0133(9) Uani 1 1 d . . . . .
C25 C 0.7385(4) 0.2337(4) 0.5065(4) 0.0155(10) Uani 1 1 d . . . . .
C26 C 0.8070(4) 0.1837(4) 0.5709(4) 0.0193(10) Uani 1 1 d . . . . .
H26 H 0.876741 0.168639 0.539401 0.023 Uiso 1 1 calc R U . . .
C27 C 0.7716(4) 0.1563(4) 0.6811(4) 0.0189(10) Uani 1 1 d . . . . .
C28 C 0.6689(4) 0.1857(4) 0.7213(4) 0.0193(10) Uani 1 1 d . . . . .
H28 H 0.645743 0.170377 0.796077 0.023 Uiso 1 1 calc R U . . .
C29 C 0.5990(4) 0.2354(4) 0.6598(4) 0.0162(10) Uani 1 1 d . . . . .
C30 C 0.8393(4) 0.0926(5) 0.7593(4) 0.0268(12) Uani 1 1 d . . . . .
C31 C 0.8457(5) 0.1562(6) 0.8206(6) 0.0408(16) Uani 1 1 d . . . . .
H31A H 0.887954 0.115093 0.870743 0.061 Uiso 1 1 calc R U . . .
H31B H 0.775467 0.166240 0.861904 0.061 Uiso 1 1 calc R U . . .
H31C H 0.877670 0.228270 0.768515 0.061 Uiso 1 1 calc R U . . .
C32 C 0.9486(5) 0.0738(7) 0.6996(5) 0.0456(18) Uani 1 1 d . . . . .
H32A H 0.982320 0.144828 0.646839 0.068 Uiso 1 1 calc R U . . .
H32B H 0.945430 0.031298 0.661236 0.068 Uiso 1 1 calc R U . . .
H32C H 0.988764 0.033024 0.751989 0.068 Uiso 1 1 calc R U . . .
C33 C 0.7886(6) -0.0191(5) 0.8422(5) 0.0409(16) Uani 1 1 d . . . . .
H33A H 0.782292 -0.060438 0.803914 0.061 Uiso 1 1 calc R U . . .
H33B H 0.719285 -0.008017 0.884430 0.061 Uiso 1 1 calc R U . . .
H33C H 0.831721 -0.060450 0.891466 0.061 Uiso 1 1 calc R U . . .
C34 C 0.4952(4) 0.2687(4) 0.7177(4) 0.0182(10) Uani 1 1 d . . . . .
H34A H 0.474599 0.209104 0.792853 0.022 Uiso 1 1 calc R U . . .
H34B H 0.508835 0.334569 0.723660 0.022 Uiso 1 1 calc R U . . .
C35 C 0.3171(4) 0.2226(4) 0.7414(4) 0.0152(10) Uani 1 1 d . . . . .
C36 C 0.3235(4) 0.1053(4) 0.7974(4) 0.0173(10) Uani 1 1 d . . . . .
C37 C 0.2336(5) 0.0443(4) 0.8620(4) 0.0267(12) Uani 1 1 d . . . . .
H37 H 0.239575 -0.032727 0.903167 0.032 Uiso 1 1 calc R U . . .
C38 C 0.1362(4) 0.0897(5) 0.8694(5) 0.0285(13) Uani 1 1 d . . . . .
H38 H 0.076002 0.045078 0.914246 0.034 Uiso 1 1 calc R U . . .
C39 C 0.1276(4) 0.2010(5) 0.8107(4) 0.0258(12) Uani 1 1 d . . . . .
H39 H 0.060350 0.232821 0.812556 0.031 Uiso 1 1 calc R U . . .
C40 C 0.2147(4) 0.2686(4) 0.7486(4) 0.0161(10) Uani 1 1 d . . . . .
C41 C 0.4254(5) 0.0415(4) 0.7875(4) 0.0264(12) Uani 1 1 d . . . . .
H41 H 0.481309 0.094790 0.729826 0.032 Uiso 1 1 calc R U . . .
C42 C 0.4208(5) -0.0490(5) 0.7533(5) 0.0375(15) Uani 1 1 d . . . . .
H42A H 0.363928 -0.100168 0.806474 0.056 Uiso 1 1 calc R U . . .
H42B H 0.486908 -0.088988 0.750468 0.056 Uiso 1 1 calc R U . . .
H42C H 0.408804 -0.015286 0.681308 0.056 Uiso 1 1 calc R U . . .
C43 C 0.4564(5) -0.0098(5) 0.8950(5) 0.0329(14) Uani 1 1 d . . . . .
H43A H 0.461962 0.048195 0.915089 0.049 Uiso 1 1 calc R U . . .
H43B H 0.523685 -0.046862 0.885141 0.049 Uiso 1 1 calc R U . . .
H43C H 0.403353 -0.063358 0.952855 0.049 Uiso 1 1 calc R U . . .
C44 C 0.1973(4) 0.3929(4) 0.7021(4) 0.0194(10) Uani 1 1 d . . . . .
H44 H 0.251743 0.428431 0.630944 0.023 Uiso 1 1 calc R U . . .
C45 C 0.2143(4) 0.4314(4) 0.7808(4) 0.0226(11) Uani 1 1 d . . . . .
H45A H 0.216589 0.511989 0.746884 0.034 Uiso 1 1 calc R U . . .
H45B H 0.280273 0.402038 0.797650 0.034 Uiso 1 1 calc R U . . .
H45C H 0.157003 0.404874 0.848158 0.034 Uiso 1 1 calc R U . . .
C46 C 0.0923(4) 0.4329(5) 0.6831(5) 0.0324(13) Uani 1 1 d . . . . .
H46A H 0.076097 0.400520 0.641311 0.049 Uiso 1 1 calc R U . . .
H46B H 0.093575 0.513250 0.642393 0.049 Uiso 1 1 calc R U . . .
H46C H 0.038951 0.410896 0.753361 0.049 Uiso 1 1 calc R U . . .
C51 C 0.3784(6) 0.1046(6) 0.4541(6) 0.0457(18) Uani 1 1 d . . . . .
H51A H 0.451248 0.087176 0.457001 0.055 Uiso 1 1 calc R U . . .
H51B H 0.378513 0.148789 0.377057 0.055 Uiso 1 1 calc R U . . .
C52 C 0.3173(6) 0.0024(6) 0.5036(7) 0.056(2) Uani 1 1 d . . . . .
H52A H 0.340727 -0.056080 0.565118 0.068 Uiso 1 1 calc R U . . .
H52B H 0.322374 -0.024700 0.449192 0.068 Uiso 1 1 calc R U . . .
C53 C 0.2088(6) 0.0386(7) 0.5419(7) 0.058(2) Uani 1 1 d . . . . .
H53A H 0.165419 -0.024313 0.602528 0.070 Uiso 1 1 calc R U . . .
H53B H 0.175587 0.073545 0.481878 0.070 Uiso 1 1 calc R U . . .
C54 C 0.2241(5) 0.1205(5) 0.5794(5) 0.0340(14) Uani 1 1 d . . . . .
H54A H 0.171614 0.179729 0.565061 0.041 Uiso 1 1 calc R U . . .
H54B H 0.217467 0.083811 0.658444 0.041 Uiso 1 1 calc R U . . .
H1CA H 0.405(5) 0.498(5) 0.483(5) 0.035(17) 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
Ca1 N2 2.347(4) . ?
Ca1 O1 2.396(4) . ?
Ca1 N3 2.455(4) . ?
Ca1 N1 2.572(4) . ?
Ca1 C35 3.031(5) . ?
Ca1 C7 3.194(6) . ?
Ca1 Ca2 3.2062(14) 2_666 ?
Ca1 C13 3.217(5) . ?
Ca1 Ca2 3.6393(13) . ?
Ca1 H1CA 2.27(6) . ?
Ca2 N3 2.442(4) . ?
Ca2 N1 2.471(4) 2_666 ?
Ca2 N2 2.576(4) 2_666 ?
Ca2 C34 2.808(5) . ?
Ca2 C19 2.919(5) 2_666 ?
Ca2 C44 3.156(5) . ?
Ca2 Ca2 3.6067(19) 2_666 ?
Ca2 H1CA 2.17(6) . ?
N1 C1 1.427(6) . ?
N1 C13 1.477(6) . ?
N2 C19 1.412(6) . ?
N2 C24 1.417(6) . ?
N3 C35 1.406(6) . ?
N3 C34 1.467(6) . ?
O1 C54 1.450(6) . ?
O1 C51 1.459(7) . ?
C1 C2 1.421(7) . ?
C1 C6 1.430(7) . ?
C2 C3 1.386(7) . ?
C2 C7 1.528(8) . ?
C3 C4 1.379(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.370(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.401(7) . ?
C5 H5 0.9500 . ?
C6 C10 1.517(7) . ?
C7 C8 1.515(9) . ?
C7 C9 1.529(8) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.528(7) . ?
C10 C12 1.535(7) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.503(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.394(7) . ?
C14 C19 1.410(7) . ?
C15 C16 1.395(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(7) . ?
C16 C20 1.534(7) . ?
C17 C18 1.397(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.402(7) . ?
C18 C25 1.431(7) . ?
C20 C21 1.523(8) . ?
C20 C23 1.540(8) . ?
C20 C22 1.540(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.399(7) . ?
C24 C29 1.410(7) . ?
C25 C26 1.400(7) . ?
C26 C27 1.386(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.407(7) . ?
C27 C30 1.545(7) . ?
C28 C29 1.390(7) . ?
C28 H28 0.9500 . ?
C29 C34 1.521(7) . ?
C30 C32 1.516(8) . ?
C30 C31 1.521(8) . ?
C30 C33 1.530(9) . ?
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 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C40 1.432(7) . ?
C35 C36 1.433(7) . ?
C36 C37 1.380(7) . ?
C36 C41 1.529(8) . ?
C37 C38 1.370(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.371(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.389(7) . ?
C39 H39 0.9500 . ?
C40 C44 1.529(7) . ?
C41 C42 1.542(8) . ?
C41 C43 1.546(8) . ?
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 . ?
C44 C46 1.510(7) . ?
C44 C45 1.537(7) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C51 C52 1.479(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.498(11) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.510(9) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ca1 O1 108.18(14) . . ?
N2 Ca1 N3 82.24(13) . . ?
O1 Ca1 N3 106.29(13) . . ?
N2 Ca1 N1 75.63(13) . . ?
O1 Ca1 N1 107.53(13) . . ?
N3 Ca1 N1 143.92(13) . . ?
N2 Ca1 C35 102.12(13) . . ?
O1 Ca1 C35 82.51(13) . . ?
N3 Ca1 C35 27.19(12) . . ?
N1 Ca1 C35 169.94(13) . . ?
N2 Ca1 C7 133.53(14) . . ?
O1 Ca1 C7 76.07(15) . . ?
N3 Ca1 C7 142.59(14) . . ?
N1 Ca1 C7 59.77(14) . . ?
C35 Ca1 C7 124.07(14) . . ?
N2 Ca1 Ca2 52.54(10) . 2_666 ?
O1 Ca1 Ca2 149.64(9) . 2_666 ?
N3 Ca1 Ca2 94.78(10) . 2_666 ?
N1 Ca1 Ca2 49.14(9) . 2_666 ?
C35 Ca1 Ca2 121.68(9) . 2_666 ?
C7 Ca1 Ca2 100.29(11) . 2_666 ?
N2 Ca1 C13 64.61(13) . . ?
O1 Ca1 C13 87.54(13) . . ?
N3 Ca1 C13 146.73(13) . . ?
N1 Ca1 C13 26.71(12) . . ?
C35 Ca1 C13 159.98(13) . . ?
C7 Ca1 C13 69.50(14) . . ?
Ca2 Ca1 C13 63.54(10) 2_666 . ?
N2 Ca1 Ca2 84.70(10) . . ?
O1 Ca1 Ca2 145.08(9) . . ?
N3 Ca1 Ca2 41.87(9) . . ?
N1 Ca1 Ca2 107.10(9) . . ?
C35 Ca1 Ca2 62.85(9) . . ?
C7 Ca1 Ca2 118.80(11) . . ?
Ca2 Ca1 Ca2 63.22(3) 2_666 . ?
C13 Ca1 Ca2 126.72(10) . . ?
N2 Ca1 H1CA 92.9(16) . . ?
O1 Ca1 H1CA 158.9(16) . . ?
N3 Ca1 H1CA 75.7(16) . . ?
N1 Ca1 H1CA 77.4(16) . . ?
C35 Ca1 H1CA 93.1(16) . . ?
C7 Ca1 H1CA 89.7(16) . . ?
Ca2 Ca1 H1CA 47.5(16) 2_666 . ?
C13 Ca1 H1CA 102.2(16) . . ?
Ca2 Ca1 H1CA 34.0(16) . . ?
N3 Ca2 N1 126.19(13) . 2_666 ?
N3 Ca2 N2 159.79(13) . 2_666 ?
N1 Ca2 N2 73.51(13) 2_666 2_666 ?
N3 Ca2 C34 31.48(14) . . ?
N1 Ca2 C34 96.19(14) 2_666 . ?
N2 Ca2 C34 161.69(14) 2_666 . ?
N3 Ca2 C19 153.77(13) . 2_666 ?
N1 Ca2 C19 68.37(13) 2_666 2_666 ?
N2 Ca2 C19 28.93(12) 2_666 2_666 ?
C34 Ca2 C19 159.01(14) . 2_666 ?
N3 Ca2 C44 61.22(13) . . ?
N1 Ca2 C44 136.11(14) 2_666 . ?
N2 Ca2 C44 109.22(13) 2_666 . ?
C34 Ca2 C44 88.76(14) . . ?
C19 Ca2 C44 92.98(13) 2_666 . ?
N3 Ca2 Ca1 139.05(10) . 2_666 ?
N1 Ca2 Ca1 51.93(10) 2_666 2_666 ?
N2 Ca2 Ca1 46.33(9) 2_666 2_666 ?
C34 Ca2 Ca1 115.41(11) . 2_666 ?
C19 Ca2 Ca1 67.00(9) 2_666 2_666 ?
C44 Ca2 Ca1 154.95(10) . 2_666 ?
N3 Ca2 Ca2 85.60(9) . 2_666 ?
N1 Ca2 Ca2 110.53(10) 2_666 2_666 ?
N2 Ca2 Ca2 82.37(9) 2_666 2_666 ?
C34 Ca2 Ca2 87.39(10) . 2_666 ?
C19 Ca2 Ca2 110.92(9) 2_666 2_666 ?
C44 Ca2 Ca2 113.25(10) . 2_666 ?
Ca1 Ca2 Ca2 64.26(3) 2_666 2_666 ?
N3 Ca2 Ca1 42.14(9) . . ?
N1 Ca2 Ca1 152.97(10) 2_666 . ?
N2 Ca2 Ca1 118.47(9) 2_666 . ?
C34 Ca2 Ca1 64.97(10) . . ?
C19 Ca2 Ca1 134.28(10) 2_666 . ?
C44 Ca2 Ca1 65.99(9) . . ?
Ca1 Ca2 Ca1 116.78(3) 2_666 . ?
Ca2 Ca2 Ca1 52.52(3) 2_666 . ?
N3 Ca2 H1CA 77.7(16) . . ?
N1 Ca2 H1CA 144.8(17) 2_666 . ?
N2 Ca2 H1CA 82.7(16) 2_666 . ?
C34 Ca2 H1CA 98.8(16) . . ?
C19 Ca2 H1CA 101.9(16) 2_666 . ?
C44 Ca2 H1CA 76.0(17) . . ?
Ca1 Ca2 H1CA 92.9(17) 2_666 . ?
Ca2 Ca2 H1CA 39.3(17) 2_666 . ?
Ca1 Ca2 H1CA 35.7(16) . . ?
C1 N1 C13 110.0(4) . . ?
C1 N1 Ca2 119.3(3) . 2_666 ?
C13 N1 Ca2 115.6(3) . 2_666 ?
C1 N1 Ca1 127.8(3) . . ?
C13 N1 Ca1 101.8(3) . . ?
Ca2 N1 Ca1 78.93(11) 2_666 . ?
C19 N2 C24 102.9(4) . . ?
C19 N2 Ca1 126.9(3) . . ?
C24 N2 Ca1 128.3(3) . . ?
C19 N2 Ca2 89.2(2) . 2_666 ?
C24 N2 Ca2 115.7(3) . 2_666 ?
Ca1 N2 Ca2 81.12(12) . 2_666 ?
C35 N3 C34 117.4(4) . . ?
C35 N3 Ca2 130.1(3) . . ?
C34 N3 Ca2 88.1(3) . . ?
C35 N3 Ca1 99.9(3) . . ?
C34 N3 Ca1 126.7(3) . . ?
Ca2 N3 Ca1 95.99(13) . . ?
C54 O1 C51 108.1(4) . . ?
C54 O1 Ca1 127.5(3) . . ?
C51 O1 Ca1 123.6(3) . . ?
C2 C1 N1 121.0(4) . . ?
C2 C1 C6 117.0(4) . . ?
N1 C1 C6 122.0(5) . . ?
C3 C2 C1 120.6(5) . . ?
C3 C2 C7 119.5(5) . . ?
C1 C2 C7 119.7(5) . . ?
C4 C3 C2 121.4(5) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C4 C3 119.2(5) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 121.9(5) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 119.4(5) . . ?
C5 C6 C10 117.3(5) . . ?
C1 C6 C10 123.2(4) . . ?
C8 C7 C2 114.7(5) . . ?
C8 C7 C9 109.8(5) . . ?
C2 C7 C9 109.7(5) . . ?
C8 C7 Ca1 137.4(4) . . ?
C2 C7 Ca1 103.9(3) . . ?
C9 C7 Ca1 71.0(3) . . ?
C8 C7 H7 107.5 . . ?
C2 C7 H7 107.5 . . ?
C9 C7 H7 107.5 . . ?
Ca1 C7 H7 40.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C11 111.1(5) . . ?
C6 C10 C12 113.4(4) . . ?
C11 C10 C12 108.1(4) . . ?
C6 C10 H10 108.0 . . ?
C11 C10 H10 108.0 . . ?
C12 C10 H10 108.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 114.0(4) . . ?
N1 C13 Ca1 51.5(2) . . ?
C14 C13 Ca1 98.8(3) . . ?
N1 C13 H13A 108.7 . . ?
C14 C13 H13A 108.7 . . ?
Ca1 C13 H13A 151.7 . . ?
N1 C13 H13B 108.7 . . ?
C14 C13 H13B 108.7 . . ?
Ca1 C13 H13B 68.3 . . ?
H13A C13 H13B 107.6 . . ?
C15 C14 C19 115.8(4) . . ?
C15 C14 C13 121.9(4) . . ?
C19 C14 C13 122.2(4) . . ?
C14 C15 C16 124.8(4) . . ?
C14 C15 H15 117.6 . . ?
C16 C15 H15 117.6 . . ?
C17 C16 C15 117.9(4) . . ?
C17 C16 C20 122.2(5) . . ?
C15 C16 C20 119.9(4) . . ?
C16 C17 C18 119.7(5) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C19 121.1(4) . . ?
C17 C18 C25 133.2(5) . . ?
C19 C18 C25 105.7(4) . . ?
C18 C19 C14 120.6(4) . . ?
C18 C19 N2 112.6(4) . . ?
C14 C19 N2 126.9(4) . . ?
C18 C19 Ca2 119.8(3) . 2_666 ?
C14 C19 Ca2 91.3(3) . 2_666 ?
N2 C19 Ca2 61.9(2) . 2_666 ?
C21 C20 C16 109.5(5) . . ?
C21 C20 C23 109.3(5) . . ?
C16 C20 C23 109.6(4) . . ?
C21 C20 C22 108.3(5) . . ?
C16 C20 C22 112.0(4) . . ?
C23 C20 C22 108.0(5) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C29 119.2(4) . . ?
C25 C24 N2 112.0(4) . . ?
C29 C24 N2 128.8(4) . . ?
C24 C25 C26 122.6(4) . . ?
C24 C25 C18 106.7(4) . . ?
C26 C25 C18 130.6(5) . . ?
C27 C26 C25 119.1(4) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C26 C27 C28 117.5(4) . . ?
C26 C27 C30 122.3(4) . . ?
C28 C27 C30 120.2(4) . . ?
C29 C28 C27 124.9(5) . . ?
C29 C28 H28 117.6 . . ?
C27 C28 H28 117.6 . . ?
C28 C29 C24 116.6(4) . . ?
C28 C29 C34 115.9(4) . . ?
C24 C29 C34 127.2(4) . . ?
C32 C30 C31 108.8(5) . . ?
C32 C30 C33 108.6(5) . . ?
C31 C30 C33 108.4(5) . . ?
C32 C30 C27 112.1(5) . . ?
C31 C30 C27 109.7(5) . . ?
C33 C30 C27 109.0(5) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C34 C29 122.7(4) . . ?
N3 C34 Ca2 60.4(2) . . ?
C29 C34 Ca2 121.4(3) . . ?
N3 C34 H34A 106.7 . . ?
C29 C34 H34A 106.7 . . ?
Ca2 C34 H34A 129.6 . . ?
N3 C34 H34B 106.7 . . ?
C29 C34 H34B 106.7 . . ?
Ca2 C34 H34B 47.9 . . ?
H34A C34 H34B 106.6 . . ?
N3 C35 C40 118.8(4) . . ?
N3 C35 C36 124.6(4) . . ?
C40 C35 C36 116.5(4) . . ?
N3 C35 Ca1 52.9(2) . . ?
C40 C35 Ca1 97.8(3) . . ?
C36 C35 Ca1 117.0(3) . . ?
C37 C36 C35 119.5(5) . . ?
C37 C36 C41 116.9(5) . . ?
C35 C36 C41 123.5(4) . . ?
C38 C37 C36 123.1(5) . . ?
C38 C37 H37 118.5 . . ?
C36 C37 H37 118.5 . . ?
C37 C38 C39 118.5(5) . . ?
C37 C38 H38 120.8 . . ?
C39 C38 H38 120.8 . . ?
C38 C39 C40 121.8(5) . . ?
C38 C39 H39 119.1 . . ?
C40 C39 H39 119.1 . . ?
C39 C40 C35 120.4(5) . . ?
C39 C40 C44 117.6(4) . . ?
C35 C40 C44 121.5(4) . . ?
C36 C41 C42 112.5(5) . . ?
C36 C41 C43 111.3(5) . . ?
C42 C41 C43 109.6(5) . . ?
C36 C41 H41 107.8 . . ?
C42 C41 H41 107.8 . . ?
C43 C41 H41 107.8 . . ?
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 . . ?
C46 C44 C40 116.4(5) . . ?
C46 C44 C45 108.5(4) . . ?
C40 C44 C45 107.6(4) . . ?
C46 C44 Ca2 139.3(4) . . ?
C40 C44 Ca2 102.8(3) . . ?
C45 C44 Ca2 66.5(3) . . ?
C46 C44 H44 108.0 . . ?
C40 C44 H44 108.0 . . ?
C45 C44 H44 108.0 . . ?
Ca2 C44 H44 45.8 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O1 C51 C52 106.3(5) . . ?
O1 C51 H51A 110.5 . . ?
C52 C51 H51A 110.5 . . ?
O1 C51 H51B 110.5 . . ?
C52 C51 H51B 110.5 . . ?
H51A C51 H51B 108.7 . . ?
C51 C52 C53 102.5(6) . . ?
C51 C52 H52A 111.3 . . ?
C53 C52 H52A 111.3 . . ?
C51 C52 H52B 111.3 . . ?
C53 C52 H52B 111.3 . . ?
H52A C52 H52B 109.2 . . ?
C52 C53 C54 103.6(6) . . ?
C52 C53 H53A 111.0 . . ?
C54 C53 H53A 111.0 . . ?
C52 C53 H53B 111.0 . . ?
C54 C53 H53B 111.0 . . ?
H53A C53 H53B 109.0 . . ?
O1 C54 C53 105.9(5) . . ?
O1 C54 H54A 110.6 . . ?
C53 C54 H54A 110.6 . . ?
O1 C54 H54B 110.6 . . ?
C53 C54 H54B 110.5 . . ?
H54A C54 H54B 108.7 . . ?

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
C13 N1 C1 C2 104.7(5) . . . . ?
Ca2 N1 C1 C2 -118.3(4) 2_666 . . . ?
Ca1 N1 C1 C2 -19.2(6) . . . . ?
C13 N1 C1 C6 -73.5(6) . . . . ?
Ca2 N1 C1 C6 63.5(5) 2_666 . . . ?
Ca1 N1 C1 C6 162.6(3) . . . . ?
N1 C1 C2 C3 174.1(5) . . . . ?
C6 C1 C2 C3 -7.6(7) . . . . ?
N1 C1 C2 C7 -9.7(7) . . . . ?
C6 C1 C2 C7 168.6(5) . . . . ?
C1 C2 C3 C4 3.9(8) . . . . ?
C7 C2 C3 C4 -172.3(5) . . . . ?
C2 C3 C4 C5 0.8(9) . . . . ?
C3 C4 C5 C6 -1.4(9) . . . . ?
C4 C5 C6 C1 -2.6(8) . . . . ?
C4 C5 C6 C10 174.8(5) . . . . ?
C2 C1 C6 C5 6.9(7) . . . . ?
N1 C1 C6 C5 -174.8(4) . . . . ?
C2 C1 C6 C10 -170.3(5) . . . . ?
N1 C1 C6 C10 7.9(7) . . . . ?
C3 C2 C7 C8 38.8(8) . . . . ?
C1 C2 C7 C8 -137.5(6) . . . . ?
C3 C2 C7 C9 -85.2(6) . . . . ?
C1 C2 C7 C9 98.5(6) . . . . ?
C3 C2 C7 Ca1 -159.8(4) . . . . ?
C1 C2 C7 Ca1 24.0(5) . . . . ?
C5 C6 C10 C11 -67.8(6) . . . . ?
C1 C6 C10 C11 109.5(6) . . . . ?
C5 C6 C10 C12 54.2(6) . . . . ?
C1 C6 C10 C12 -128.4(5) . . . . ?
C1 N1 C13 C14 140.2(4) . . . . ?
Ca2 N1 C13 C14 1.4(5) 2_666 . . . ?
Ca1 N1 C13 C14 -81.8(4) . . . . ?
C1 N1 C13 Ca1 -137.9(4) . . . . ?
Ca2 N1 C13 Ca1 83.3(2) 2_666 . . . ?
N1 C13 C14 C15 -132.5(5) . . . . ?
Ca1 C13 C14 C15 175.9(4) . . . . ?
N1 C13 C14 C19 49.3(6) . . . . ?
Ca1 C13 C14 C19 -2.3(5) . . . . ?
C19 C14 C15 C16 -0.6(7) . . . . ?
C13 C14 C15 C16 -178.9(5) . . . . ?
C14 C15 C16 C17 3.0(8) . . . . ?
C14 C15 C16 C20 -179.4(5) . . . . ?
C15 C16 C17 C18 -1.8(7) . . . . ?
C20 C16 C17 C18 -179.4(5) . . . . ?
C16 C17 C18 C19 -1.7(7) . . . . ?
C16 C17 C18 C25 177.0(5) . . . . ?
C17 C18 C19 C14 4.2(7) . . . . ?
C25 C18 C19 C14 -174.8(4) . . . . ?
C17 C18 C19 N2 -177.0(4) . . . . ?
C25 C18 C19 N2 4.0(5) . . . . ?
C17 C18 C19 Ca2 -107.5(4) . . . 2_666 ?
C25 C18 C19 Ca2 73.5(4) . . . 2_666 ?
C15 C14 C19 C18 -2.9(7) . . . . ?
C13 C14 C19 C18 175.3(4) . . . . ?
C15 C14 C19 N2 178.4(4) . . . . ?
C13 C14 C19 N2 -3.3(7) . . . . ?
C15 C14 C19 Ca2 123.3(4) . . . 2_666 ?
C13 C14 C19 Ca2 -58.4(4) . . . 2_666 ?
C24 N2 C19 C18 -3.3(5) . . . . ?
Ca1 N2 C19 C18 -168.9(3) . . . . ?
Ca2 N2 C19 C18 112.9(4) 2_666 . . . ?
C24 N2 C19 C14 175.4(4) . . . . ?
Ca1 N2 C19 C14 9.8(6) . . . . ?
Ca2 N2 C19 C14 -68.4(5) 2_666 . . . ?
C24 N2 C19 Ca2 -116.2(3) . . . 2_666 ?
Ca1 N2 C19 Ca2 78.2(3) . . . 2_666 ?
C17 C16 C20 C21 103.8(6) . . . . ?
C15 C16 C20 C21 -73.7(6) . . . . ?
C17 C16 C20 C23 -136.3(5) . . . . ?
C15 C16 C20 C23 46.3(7) . . . . ?
C17 C16 C20 C22 -16.4(7) . . . . ?
C15 C16 C20 C22 166.1(5) . . . . ?
C19 N2 C24 C25 1.3(5) . . . . ?
Ca1 N2 C24 C25 166.6(3) . . . . ?
Ca2 N2 C24 C25 -94.1(4) 2_666 . . . ?
C19 N2 C24 C29 -176.4(5) . . . . ?
Ca1 N2 C24 C29 -11.1(7) . . . . ?
Ca2 N2 C24 C29 88.2(5) 2_666 . . . ?
C29 C24 C25 C26 1.7(7) . . . . ?
N2 C24 C25 C26 -176.3(4) . . . . ?
C29 C24 C25 C18 179.0(4) . . . . ?
N2 C24 C25 C18 1.0(5) . . . . ?
C17 C18 C25 C24 178.3(5) . . . . ?
C19 C18 C25 C24 -2.9(5) . . . . ?
C17 C18 C25 C26 -4.7(9) . . . . ?
C19 C18 C25 C26 174.1(5) . . . . ?
C24 C25 C26 C27 0.7(7) . . . . ?
C18 C25 C26 C27 -175.9(5) . . . . ?
C25 C26 C27 C28 -3.0(7) . . . . ?
C25 C26 C27 C30 175.0(5) . . . . ?
C26 C27 C28 C29 3.2(8) . . . . ?
C30 C27 C28 C29 -174.9(5) . . . . ?
C27 C28 C29 C24 -0.8(8) . . . . ?
C27 C28 C29 C34 -174.9(5) . . . . ?
C25 C24 C29 C28 -1.6(7) . . . . ?
N2 C24 C29 C28 176.0(5) . . . . ?
C25 C24 C29 C34 171.8(5) . . . . ?
N2 C24 C29 C34 -10.6(8) . . . . ?
C26 C27 C30 C32 4.9(8) . . . . ?
C28 C27 C30 C32 -177.2(6) . . . . ?
C26 C27 C30 C31 125.9(6) . . . . ?
C28 C27 C30 C31 -56.2(7) . . . . ?
C26 C27 C30 C33 -115.5(6) . . . . ?
C28 C27 C30 C33 62.4(7) . . . . ?
C35 N3 C34 C29 114.6(5) . . . . ?
Ca2 N3 C34 C29 -110.3(4) . . . . ?
Ca1 N3 C34 C29 -14.2(6) . . . . ?
C35 N3 C34 Ca2 -135.1(4) . . . . ?
Ca1 N3 C34 Ca2 96.1(3) . . . . ?
C28 C29 C34 N3 -162.8(4) . . . . ?
C24 C29 C34 N3 23.8(8) . . . . ?
C28 C29 C34 Ca2 124.5(4) . . . . ?
C24 C29 C34 Ca2 -49.0(6) . . . . ?
C34 N3 C35 C40 142.2(4) . . . . ?
Ca2 N3 C35 C40 29.3(6) . . . . ?
Ca1 N3 C35 C40 -77.2(4) . . . . ?
C34 N3 C35 C36 -40.9(6) . . . . ?
Ca2 N3 C35 C36 -153.7(3) . . . . ?
Ca1 N3 C35 C36 99.7(4) . . . . ?
C34 N3 C35 Ca1 -140.6(4) . . . . ?
Ca2 N3 C35 Ca1 106.5(3) . . . . ?
N3 C35 C36 C37 177.3(4) . . . . ?
C40 C35 C36 C37 -5.7(7) . . . . ?
Ca1 C35 C36 C37 -120.8(4) . . . . ?
N3 C35 C36 C41 -4.5(7) . . . . ?
C40 C35 C36 C41 172.5(4) . . . . ?
Ca1 C35 C36 C41 57.4(5) . . . . ?
C35 C36 C37 C38 5.0(8) . . . . ?
C41 C36 C37 C38 -173.3(5) . . . . ?
C36 C37 C38 C39 -0.6(8) . . . . ?
C37 C38 C39 C40 -3.0(8) . . . . ?
C38 C39 C40 C35 2.1(8) . . . . ?
C38 C39 C40 C44 -169.9(5) . . . . ?
N3 C35 C40 C39 179.5(4) . . . . ?
C36 C35 C40 C39 2.3(7) . . . . ?
Ca1 C35 C40 C39 127.7(4) . . . . ?
N3 C35 C40 C44 -8.9(7) . . . . ?
C36 C35 C40 C44 173.9(4) . . . . ?
Ca1 C35 C40 C44 -60.7(4) . . . . ?
C37 C36 C41 C42 52.5(6) . . . . ?
C35 C36 C41 C42 -125.7(5) . . . . ?
C37 C36 C41 C43 -70.9(6) . . . . ?
C35 C36 C41 C43 110.9(5) . . . . ?
C39 C40 C44 C46 -26.3(6) . . . . ?
C35 C40 C44 C46 161.8(5) . . . . ?
C39 C40 C44 C45 95.7(5) . . . . ?
C35 C40 C44 C45 -76.2(5) . . . . ?
C39 C40 C44 Ca2 164.7(4) . . . . ?
C35 C40 C44 Ca2 -7.1(5) . . . . ?
C54 O1 C51 C52 -17.3(8) . . . . ?
Ca1 O1 C51 C52 171.9(5) . . . . ?
O1 C51 C52 C53 33.3(9) . . . . ?
C51 C52 C53 C54 -36.2(9) . . . . ?
C51 O1 C54 C53 -5.9(7) . . . . ?
Ca1 O1 C54 C53 164.4(5) . . . . ?
C52 C53 C54 O1 26.4(8) . . . . ?

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR PC2170                                                 #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
####################################################################### 
# 
# 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_PC063
_database_code_depnum_ccdc_archive 'CCDC 2001223'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2020-05-05 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;

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


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C56 H84 N4 O Si2 Sr'
_chemical_formula_sum            'C56 H84 N4 O Si2 Sr'
_chemical_formula_weight         973.07
_chemical_compound_source        'synthesis as described'

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


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

_cell_length_a                   13.0440(9)
_cell_length_b                   22.7363(15)
_cell_length_c                   19.2821(13)
_cell_angle_alpha                90
_cell_angle_beta                 103.267(3)
_cell_angle_gamma                90
_cell_volume                     5565.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9923
_cell_measurement_theta_min      2.4824
_cell_measurement_theta_max      27.5067
_cell_measurement_wavelength     0.71073


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

_diffrn_orient_matrix_UB_11      0.0588992
_diffrn_orient_matrix_UB_21      0.0284422
_diffrn_orient_matrix_UB_31      -0.0438856
_diffrn_orient_matrix_UB_12      -0.0081289
_diffrn_orient_matrix_UB_22      -0.0304707
_diffrn_orient_matrix_UB_32      -0.0306579
_diffrn_orient_matrix_UB_13      -0.0239286
_diffrn_orient_matrix_UB_23      0.0367882
_diffrn_orient_matrix_UB_33      -0.0302190


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

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2088
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    1.051
_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  0.876
_exptl_absorpt_correction_T_max  1.000

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

# Software                   : BIS V6.2.1/2016-03-01                           #
# Number of scans            :  2                                              #
# Total length of scans  [*] :   232.00 (deg.)                                 #
# Total number of frames [*] :      232                                        #
#  [*] fast scan not included                                                  #
#                                                                              #
# Option                     : shutterless mode                                #
#                                                                              #
#     Scan Time(s)  Width  DX (mm)  Frames  Theta  Omega    Phi    Chi   T(K)  #
#                                                                              #
#  1 Phi      20.0   1.00     34.0     232   0.27 270.94 236.00  23.00 150.00  #
#  2 Fast      2.0   1.00     34.0     180   0.00 360.00   0.00  54.74 150.00  #
#                                                                              #
#  Total exposition time :      1 h  23.3 min. [*]                             #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 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           55.0
_diffrn_reflns_av_r_equivalents  0.0501
_diffrn_reflns_av_uneti/neti     0.0411
_diffrn_reflns_number            53778
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.314
_diffrn_reflns_theta_max         27.568
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             12809
_reflns_number_gt                10276
_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       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    "'SHELXT 2018_2 (Sheldrick, 2018)'"
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2016)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2020)'

#------------------------------------------------------------------------------#
#                            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)+(0.0474P)²+8.4521P] 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         12809
_refine_ls_number_parameters     581
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1081
_refine_ls_wR_factor_gt          0.0961
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_restrained_S_all      0.946
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         1.076
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.066

#------------------------------------------------------------------------------#
#               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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.26208(2) 0.46578(2) 0.26428(2) 0.01525(6) Uani 1 1 d . . . . .
Si1 Si 0.19612(5) 0.42896(3) 0.08324(4) 0.02507(14) Uani 1 1 d . . . . .
Si2 Si 0.19138(6) 0.32314(3) 0.17233(4) 0.02689(15) Uani 1 1 d . . . . .
N1 N 0.19850(16) 0.39720(9) 0.16255(10) 0.0246(4) Uani 1 1 d . . . . .
C2 C 0.2048(2) 0.51129(11) 0.09444(15) 0.0323(6) Uani 1 1 d . . . . .
H2A H 0.143047 0.525611 0.110200 0.048 Uiso 1 1 calc R U . . .
H2B H 0.207112 0.529631 0.048826 0.048 Uiso 1 1 calc R U . . .
H2C H 0.268875 0.521426 0.130115 0.048 Uiso 1 1 calc R U . . .
C3 C 0.0728(2) 0.41835(14) 0.01138(14) 0.0381(6) Uani 1 1 d . . . . .
H3A H 0.063755 0.376478 -0.000490 0.057 Uiso 1 1 calc R U . . .
H3B H 0.078567 0.440552 -0.031131 0.057 Uiso 1 1 calc R U . . .
H3C H 0.011933 0.432507 0.028334 0.057 Uiso 1 1 calc R U . . .
C4 C 0.3080(2) 0.40640(13) 0.04275(17) 0.0396(7) Uani 1 1 d . . . . .
H4A H 0.375054 0.415637 0.075845 0.059 Uiso 1 1 calc R U . . .
H4B H 0.303295 0.427760 -0.002015 0.059 Uiso 1 1 calc R U . . .
H4C H 0.304021 0.364010 0.033274 0.059 Uiso 1 1 calc R U . . .
C5 C 0.1106(3) 0.28243(14) 0.09357(16) 0.0512(9) Uani 1 1 d . . . . .
H5A H 0.039927 0.299600 0.080343 0.077 Uiso 1 1 calc R U . . .
H5B H 0.105447 0.240925 0.106025 0.077 Uiso 1 1 calc R U . . .
H5C H 0.144506 0.285566 0.053300 0.077 Uiso 1 1 calc R U . . .
C6 C 0.3247(2) 0.28700(13) 0.19179(19) 0.0450(7) Uani 1 1 d . . . . .
H6A H 0.359948 0.295738 0.153248 0.068 Uiso 1 1 calc R U . . .
H6B H 0.316307 0.244349 0.195370 0.068 Uiso 1 1 calc R U . . .
H6C H 0.367219 0.302081 0.236897 0.068 Uiso 1 1 calc R U . . .
C7 C 0.1269(3) 0.30295(13) 0.24616(16) 0.0417(7) Uani 1 1 d . . . . .
H7A H 0.171208 0.315868 0.291758 0.063 Uiso 1 1 calc R U . . .
H7B H 0.117616 0.260193 0.246922 0.063 Uiso 1 1 calc R U . . .
H7C H 0.057951 0.322191 0.238512 0.063 Uiso 1 1 calc R U . . .
O11 O 0.21777(14) 0.57844(8) 0.25439(10) 0.0297(4) Uani 1 1 d . . . . .
C12 C 0.2839(2) 0.62794(11) 0.24846(15) 0.0317(6) Uani 1 1 d . . . . .
H12A H 0.355980 0.614696 0.247741 0.038 Uiso 1 1 calc R U . . .
H12B H 0.288103 0.655189 0.289060 0.038 Uiso 1 1 calc R U . . .
C13 C 0.2334(2) 0.65736(12) 0.18001(15) 0.0354(6) Uani 1 1 d . . . . .
H13A H 0.256136 0.639109 0.139389 0.042 Uiso 1 1 calc R U . . .
H13B H 0.250432 0.699840 0.181552 0.042 Uiso 1 1 calc R U . . .
C14 C 0.1166(2) 0.64750(12) 0.17450(16) 0.0382(7) Uani 1 1 d . . . . .
H14A H 0.082586 0.684002 0.186036 0.046 Uiso 1 1 calc R U . . .
H14B H 0.080990 0.634694 0.125853 0.046 Uiso 1 1 calc R U . . .
C15 C 0.1114(2) 0.59970(13) 0.22843(18) 0.0412(7) Uani 1 1 d . . . . .
H15A H 0.083627 0.615767 0.268176 0.049 Uiso 1 1 calc R U . . .
H15B H 0.064794 0.567371 0.205723 0.049 Uiso 1 1 calc R U . . .
N21 N 0.47123(14) 0.48330(8) 0.28510(9) 0.0152(3) Uani 1 1 d . . . . .
C22 C 0.51169(16) 0.54117(9) 0.27601(11) 0.0167(4) Uani 1 1 d . . . . .
C23 C 0.53142(18) 0.57832(10) 0.33564(12) 0.0217(5) Uani 1 1 d . . . . .
C24 C 0.5663(2) 0.63498(11) 0.32778(14) 0.0321(6) Uani 1 1 d . . . . .
H24 H 0.581172 0.660577 0.367777 0.038 Uiso 1 1 calc R U . . .
C25 C 0.5798(2) 0.65483(12) 0.26278(16) 0.0393(7) Uani 1 1 d . . . . .
H25 H 0.602712 0.693978 0.258081 0.047 Uiso 1 1 calc R U . . .
C26 C 0.5597(2) 0.61748(12) 0.20441(14) 0.0321(6) Uani 1 1 d . . . . .
H26 H 0.569298 0.631488 0.159916 0.039 Uiso 1 1 calc R U . . .
C27 C 0.52569(17) 0.55972(10) 0.20948(12) 0.0212(4) Uani 1 1 d . . . . .
C28 C 0.51537(19) 0.55741(11) 0.40722(12) 0.0253(5) Uani 1 1 d . . . . .
H28 H 0.464272 0.523962 0.397872 0.030 Uiso 1 1 calc R U . . .
C29 C 0.6185(2) 0.53386(14) 0.45334(15) 0.0423(7) Uani 1 1 d . . . . .
H29A H 0.639853 0.498558 0.431127 0.063 Uiso 1 1 calc R U . . .
H29B H 0.608244 0.523974 0.500766 0.063 Uiso 1 1 calc R U . . .
H29C H 0.673368 0.563947 0.457697 0.063 Uiso 1 1 calc R U . . .
C30 C 0.4686(2) 0.60466(13) 0.44698(15) 0.0390(7) Uani 1 1 d . . . . .
H30A H 0.518307 0.637461 0.458792 0.059 Uiso 1 1 calc R U . . .
H30B H 0.455202 0.587981 0.490923 0.059 Uiso 1 1 calc R U . . .
H30C H 0.402333 0.618875 0.416765 0.059 Uiso 1 1 calc R U . . .
C31 C 0.50499(18) 0.51865(11) 0.14601(12) 0.0224(5) Uani 1 1 d . . . . .
H31 H 0.450899 0.489404 0.152854 0.027 Uiso 1 1 calc R U . . .
C32 C 0.4612(2) 0.55085(13) 0.07531(13) 0.0323(6) Uani 1 1 d . . . . .
H32A H 0.402402 0.576110 0.080197 0.048 Uiso 1 1 calc R U . . .
H32B H 0.436483 0.521966 0.037439 0.048 Uiso 1 1 calc R U . . .
H32C H 0.516852 0.575005 0.063209 0.048 Uiso 1 1 calc R U . . .
C33 C 0.6037(2) 0.48465(14) 0.14061(15) 0.0388(7) Uani 1 1 d . . . . .
H33A H 0.657772 0.512257 0.133064 0.058 Uiso 1 1 calc R U . . .
H33B H 0.586462 0.457165 0.100460 0.058 Uiso 1 1 calc R U . . .
H33C H 0.630150 0.462687 0.184821 0.058 Uiso 1 1 calc R U . . .
C34 C 0.54199(16) 0.44341(9) 0.30400(11) 0.0169(4) Uani 1 1 d . . . . .
H34 H 0.611483 0.453473 0.300896 0.020 Uiso 1 1 calc R U . . .
C35 C 0.52730(16) 0.38481(9) 0.32949(11) 0.0163(4) Uani 1 1 d . . . . .
C36 C 0.61059(17) 0.34489(10) 0.33253(12) 0.0203(4) Uani 1 1 d . . . . .
H36 H 0.668144 0.356929 0.313355 0.024 Uiso 1 1 calc R U . . .
C37 C 0.61380(18) 0.28889(10) 0.36189(12) 0.0201(4) Uani 1 1 d . . . . .
C38 C 0.53310(17) 0.27342(9) 0.39471(11) 0.0176(4) Uani 1 1 d . . . . .
H38 H 0.535300 0.236535 0.418156 0.021 Uiso 1 1 calc R U . . .
C39 C 0.44932(16) 0.31152(9) 0.39345(11) 0.0152(4) Uani 1 1 d . . . . .
C40 C 0.44230(16) 0.36713(9) 0.35872(11) 0.0148(4) Uani 1 1 d . . . . .
C41 C 0.7019(2) 0.24539(11) 0.35684(14) 0.0285(5) Uani 1 1 d . . . . .
C42A C 0.8003(4) 0.2767(2) 0.3394(3) 0.0414(6) Uani 0.568(3) 1 d . . P A 1
H42A H 0.825080 0.307692 0.374537 0.062 Uiso 0.568(3) 1 calc R U P A 1
H42B H 0.856601 0.247860 0.340956 0.062 Uiso 0.568(3) 1 calc R U P A 1
H42C H 0.780568 0.294119 0.291645 0.062 Uiso 0.568(3) 1 calc R U P A 1
C43A C 0.6642(4) 0.1997(2) 0.3058(3) 0.0414(6) Uani 0.568(3) 1 d . . P A 1
H43A H 0.722075 0.172741 0.303799 0.062 Uiso 0.568(3) 1 calc R U P A 1
H43B H 0.607485 0.177982 0.320031 0.062 Uiso 0.568(3) 1 calc R U P A 1
H43C H 0.637389 0.217276 0.258690 0.062 Uiso 0.568(3) 1 calc R U P A 1
C44A C 0.7493(4) 0.2193(2) 0.4329(3) 0.0414(6) Uani 0.568(3) 1 d . . P A 1
H44A H 0.774234 0.251477 0.466388 0.062 Uiso 0.568(3) 1 calc R U P A 1
H44B H 0.694959 0.196920 0.449040 0.062 Uiso 0.568(3) 1 calc R U P A 1
H44C H 0.808428 0.193300 0.430762 0.062 Uiso 0.568(3) 1 calc R U P A 1
C42B C 0.6922(5) 0.2381(3) 0.2719(4) 0.0414(6) Uani 0.432(3) 1 d . . P A 2
H42D H 0.621226 0.224556 0.248988 0.062 Uiso 0.432(3) 1 calc R U P A 2
H42E H 0.705488 0.276149 0.251618 0.062 Uiso 0.432(3) 1 calc R U P A 2
H42F H 0.744126 0.209352 0.263739 0.062 Uiso 0.432(3) 1 calc R U P A 2
C43B C 0.6761(5) 0.1815(3) 0.3769(4) 0.0414(6) Uani 0.432(3) 1 d . . P A 2
H43D H 0.605405 0.170629 0.350009 0.062 Uiso 0.432(3) 1 calc R U P A 2
H43E H 0.727844 0.154205 0.365266 0.062 Uiso 0.432(3) 1 calc R U P A 2
H43F H 0.678799 0.179455 0.428072 0.062 Uiso 0.432(3) 1 calc R U P A 2
C44B C 0.8008(5) 0.2646(3) 0.3925(4) 0.0414(6) Uani 0.432(3) 1 d . . P A 2
H44D H 0.853692 0.235232 0.387530 0.062 Uiso 0.432(3) 1 calc R U P A 2
H44E H 0.816737 0.302024 0.372123 0.062 Uiso 0.432(3) 1 calc R U P A 2
H44F H 0.801946 0.270015 0.443100 0.062 Uiso 0.432(3) 1 calc R U P A 2
N51 N 0.13825(14) 0.46102(8) 0.35730(10) 0.0195(4) Uani 1 1 d . . . . .
C52 C 0.05230(17) 0.50272(10) 0.34851(13) 0.0220(5) Uani 1 1 d . . . . .
C53 C -0.03615(18) 0.49394(11) 0.29251(14) 0.0269(5) Uani 1 1 d . . . . .
C54 C -0.1198(2) 0.53321(13) 0.28580(16) 0.0360(6) Uani 1 1 d . . . . .
H54 H -0.180880 0.527672 0.248611 0.043 Uiso 1 1 calc R U . . .
C55 C -0.1160(2) 0.57998(13) 0.33193(17) 0.0386(7) Uani 1 1 d . . . . .
H55 H -0.174503 0.605803 0.327126 0.046 Uiso 1 1 calc R U . . .
C56 C -0.0268(2) 0.58891(12) 0.38501(16) 0.0348(6) Uani 1 1 d . . . . .
H56 H -0.024101 0.621580 0.416087 0.042 Uiso 1 1 calc R U . . .
C57 C 0.06006(19) 0.55122(11) 0.39442(14) 0.0271(5) Uani 1 1 d . . . . .
C58 C -0.0441(2) 0.44189(13) 0.24211(15) 0.0336(6) Uani 1 1 d . . . . .
H58 H 0.028483 0.425618 0.247101 0.040 Uiso 1 1 calc R U . . .
C59 C -0.1114(3) 0.39399(15) 0.2642(2) 0.0531(9) Uani 1 1 d . . . . .
H59A H -0.078722 0.380807 0.312611 0.080 Uiso 1 1 calc R U . . .
H59B H -0.116991 0.360722 0.231221 0.080 Uiso 1 1 calc R U . . .
H59C H -0.181826 0.409560 0.262986 0.080 Uiso 1 1 calc R U . . .
C60 C -0.0862(2) 0.45819(16) 0.16391(17) 0.0476(8) Uani 1 1 d . . . . .
H60A H -0.159768 0.470744 0.156468 0.071 Uiso 1 1 calc R U . . .
H60B H -0.081771 0.423916 0.133907 0.071 Uiso 1 1 calc R U . . .
H60C H -0.043995 0.490369 0.151161 0.071 Uiso 1 1 calc R U . . .
C61 C 0.1567(2) 0.56371(12) 0.45301(14) 0.0319(6) Uani 1 1 d . . . . .
H61 H 0.214524 0.537145 0.445941 0.038 Uiso 1 1 calc R U . . .
C62 C 0.1372(3) 0.55154(18) 0.52625(17) 0.0526(9) Uani 1 1 d . . . . .
H62A H 0.078349 0.575782 0.533451 0.079 Uiso 1 1 calc R U . . .
H62B H 0.200630 0.561102 0.562743 0.079 Uiso 1 1 calc R U . . .
H62C H 0.119888 0.509872 0.529886 0.079 Uiso 1 1 calc R U . . .
C63 C 0.1938(3) 0.62757(15) 0.4497(2) 0.0554(9) Uani 1 1 d . . . . .
H63A H 0.205708 0.635557 0.402178 0.083 Uiso 1 1 calc R U . . .
H63B H 0.259587 0.633492 0.485535 0.083 Uiso 1 1 calc R U . . .
H63C H 0.139814 0.654403 0.459120 0.083 Uiso 1 1 calc R U . . .
C64 C 0.13587(17) 0.42066(10) 0.40351(12) 0.0213(5) Uani 1 1 d . . . . .
H64 H 0.081010 0.423728 0.428309 0.026 Uiso 1 1 calc R U . . .
C65 C 0.20664(17) 0.37086(10) 0.42262(12) 0.0188(4) Uani 1 1 d . . . . .
C66 C 0.17415(18) 0.32738(10) 0.46453(12) 0.0217(5) Uani 1 1 d . . . . .
H66 H 0.111136 0.334146 0.480098 0.026 Uiso 1 1 calc R U . . .
C67 C 0.22801(18) 0.27489(10) 0.48494(12) 0.0203(4) Uani 1 1 d . . . . .
C68 C 0.32100(17) 0.26579(9) 0.46274(11) 0.0188(4) Uani 1 1 d . . . . .
H68 H 0.359813 0.230495 0.475282 0.023 Uiso 1 1 calc R U . . .
C69 C 0.35732(16) 0.30821(9) 0.42223(11) 0.0157(4) Uani 1 1 d . . . . .
C70 C 0.30193(16) 0.36151(9) 0.40116(10) 0.0145(4) Uani 1 1 d . . . . .
C71A C 0.1839(2) 0.22912(12) 0.52901(17) 0.0393(4) Uani 0.839(3) 1 d . . P B 1
C72A C 0.2486(3) 0.17242(15) 0.5398(2) 0.0393(4) Uani 0.839(3) 1 d . . P B 1
H72A H 0.251539 0.155965 0.493340 0.059 Uiso 0.839(3) 1 calc R U P B 1
H72B H 0.320195 0.181008 0.567029 0.059 Uiso 0.839(3) 1 calc R U P B 1
H72C H 0.215578 0.143932 0.566028 0.059 Uiso 0.839(3) 1 calc R U P B 1
C73A C 0.0723(3) 0.21196(15) 0.4874(2) 0.0393(4) Uani 0.839(3) 1 d . . P B 1
H73A H 0.075870 0.195527 0.441068 0.059 Uiso 0.839(3) 1 calc R U P B 1
H73B H 0.042897 0.182527 0.514574 0.059 Uiso 0.839(3) 1 calc R U P B 1
H73C H 0.027109 0.246916 0.480251 0.059 Uiso 0.839(3) 1 calc R U P B 1
C74A C 0.1794(3) 0.25443(15) 0.6004(2) 0.0393(4) Uani 0.839(3) 1 d . . P B 1
H74A H 0.137864 0.290776 0.593390 0.059 Uiso 0.839(3) 1 calc R U P B 1
H74B H 0.146307 0.225960 0.626580 0.059 Uiso 0.839(3) 1 calc R U P B 1
H74C H 0.250923 0.263036 0.627581 0.059 Uiso 0.839(3) 1 calc R U P B 1
C71B C 0.1839(2) 0.22912(12) 0.52901(17) 0.0393(4) Uani 0.161(3) 1 d . . P B 2
C72B C 0.1634(15) 0.1761(8) 0.4958(10) 0.0393(4) Uani 0.161(3) 1 d . . P B 2
H72D H 0.135564 0.148966 0.526442 0.059 Uiso 0.161(3) 1 calc R U P B 2
H72E H 0.111289 0.181243 0.450671 0.059 Uiso 0.161(3) 1 calc R U P B 2
H72F H 0.228491 0.159979 0.486317 0.059 Uiso 0.161(3) 1 calc R U P B 2
C73B C 0.0938(15) 0.2531(8) 0.5638(11) 0.0393(4) Uani 0.161(3) 1 d . . P B 2
H73D H 0.114868 0.291183 0.586394 0.059 Uiso 0.161(3) 1 calc R U P B 2
H73E H 0.028797 0.257880 0.526830 0.059 Uiso 0.161(3) 1 calc R U P B 2
H73F H 0.081620 0.225128 0.599739 0.059 Uiso 0.161(3) 1 calc R U P B 2
C74B C 0.2749(15) 0.2189(8) 0.6024(10) 0.0393(4) Uani 0.161(3) 1 d . . P B 2
H74D H 0.291149 0.256501 0.627379 0.059 Uiso 0.161(3) 1 calc R U P B 2
H74E H 0.249136 0.190962 0.633141 0.059 Uiso 0.161(3) 1 calc R U P B 2
H74F H 0.338624 0.203237 0.590403 0.059 Uiso 0.161(3) 1 calc R U P B 2
N81 N 0.35184(13) 0.39742(8) 0.36173(9) 0.0154(3) Uani 1 1 d . . . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sr1 N1 2.4941(19) . ?
Sr1 N81 2.5115(17) . ?
Sr1 O11 2.6231(17) . ?
Sr1 N51 2.6773(19) . ?
Sr1 N21 2.6943(18) . ?
Sr1 Si1 3.4997(7) . ?
Sr1 Si2 3.7097(7) . ?
Si1 N1 1.685(2) . ?
Si1 C4 1.878(3) . ?
Si1 C3 1.882(3) . ?
Si1 C2 1.885(3) . ?
Si2 N1 1.699(2) . ?
Si2 C7 1.870(3) . ?
Si2 C5 1.881(3) . ?
Si2 C6 1.881(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
O11 C12 1.439(3) . ?
O11 C15 1.445(3) . ?
C12 C13 1.492(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.520(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.516(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
N21 C34 1.286(3) . ?
N21 C22 1.443(3) . ?
C22 C27 1.402(3) . ?
C22 C23 1.402(3) . ?
C23 C24 1.386(3) . ?
C23 C28 1.519(3) . ?
C24 C25 1.381(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.397(3) . ?
C26 H26 0.9500 . ?
C27 C31 1.514(3) . ?
C28 C30 1.526(4) . ?
C28 C29 1.529(4) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.525(3) . ?
C31 C32 1.537(3) . ?
C31 H31 1.0000 . ?
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 C35 1.448(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.407(3) . ?
C35 C40 1.413(3) . ?
C36 C37 1.390(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.392(3) . ?
C37 C41 1.536(3) . ?
C38 C39 1.390(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.424(3) . ?
C39 C69 1.435(3) . ?
C40 N81 1.379(3) . ?
C41 C44B 1.386(8) . ?
C41 C43A 1.438(6) . ?
C41 C43B 1.560(7) . ?
C41 C44A 1.571(6) . ?
C41 C42A 1.571(6) . ?
C41 C42B 1.622(8) . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
N51 C64 1.285(3) . ?
N51 C52 1.448(3) . ?
C52 C53 1.402(3) . ?
C52 C57 1.403(3) . ?
C53 C54 1.393(3) . ?
C53 C58 1.520(4) . ?
C54 C55 1.380(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.378(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.398(3) . ?
C56 H56 0.9500 . ?
C57 C61 1.514(4) . ?
C58 C59 1.520(4) . ?
C58 C60 1.527(4) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.517(4) . ?
C61 C63 1.537(4) . ?
C61 H61 1.0000 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.454(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.403(3) . ?
C65 C70 1.413(3) . ?
C66 C67 1.395(3) . ?
C66 H66 0.9500 . ?
C67 C68 1.391(3) . ?
C67 C71B 1.536(3) . ?
C67 C71A 1.536(3) . ?
C68 C69 1.391(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.422(3) . ?
C70 N81 1.377(3) . ?
C71A C74A 1.505(5) . ?
C71A C72A 1.529(4) . ?
C71A C73A 1.543(5) . ?
C72A H72A 0.9800 . ?
C72A H72B 0.9800 . ?
C72A H72C 0.9800 . ?
C73A H73A 0.9800 . ?
C73A H73B 0.9800 . ?
C73A H73C 0.9800 . ?
C74A H74A 0.9800 . ?
C74A H74B 0.9800 . ?
C74A H74C 0.9800 . ?
C71B C72B 1.363(18) . ?
C71B C73B 1.579(19) . ?
C71B C74B 1.64(2) . ?
C72B H72D 0.9800 . ?
C72B H72E 0.9800 . ?
C72B H72F 0.9800 . ?
C73B H73D 0.9800 . ?
C73B H73E 0.9800 . ?
C73B H73F 0.9800 . ?
C74B H74D 0.9800 . ?
C74B H74E 0.9800 . ?
C74B H74F 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
N1 Sr1 N81 102.43(6) . . ?
N1 Sr1 O11 121.70(6) . . ?
N81 Sr1 O11 135.71(6) . . ?
N1 Sr1 N51 111.03(6) . . ?
N81 Sr1 N51 73.92(6) . . ?
O11 Sr1 N51 86.06(6) . . ?
N1 Sr1 N21 110.62(6) . . ?
N81 Sr1 N21 72.41(5) . . ?
O11 Sr1 N21 93.74(6) . . ?
N51 Sr1 N21 130.70(5) . . ?
N1 Sr1 Si1 26.45(5) . . ?
N81 Sr1 Si1 124.33(4) . . ?
O11 Sr1 Si1 99.29(4) . . ?
N51 Sr1 Si1 127.63(4) . . ?
N21 Sr1 Si1 101.12(4) . . ?
N1 Sr1 Si2 22.51(5) . . ?
N81 Sr1 Si2 80.71(4) . . ?
O11 Sr1 Si2 142.42(4) . . ?
N51 Sr1 Si2 99.37(4) . . ?
N21 Sr1 Si2 109.43(4) . . ?
Si1 Sr1 Si2 48.465(16) . . ?
N1 Si1 C4 113.96(13) . . ?
N1 Si1 C3 116.61(12) . . ?
C4 Si1 C3 105.85(14) . . ?
N1 Si1 C2 109.49(11) . . ?
C4 Si1 C2 106.67(13) . . ?
C3 Si1 C2 103.33(13) . . ?
N1 Si1 Sr1 41.26(7) . . ?
C4 Si1 Sr1 116.33(10) . . ?
C3 Si1 Sr1 137.56(10) . . ?
C2 Si1 Sr1 69.73(9) . . ?
N1 Si2 C7 111.93(12) . . ?
N1 Si2 C5 115.64(12) . . ?
C7 Si2 C5 103.15(15) . . ?
N1 Si2 C6 112.54(12) . . ?
C7 Si2 C6 107.32(15) . . ?
C5 Si2 C6 105.47(16) . . ?
N1 Si2 Sr1 34.19(7) . . ?
C7 Si2 Sr1 87.52(9) . . ?
C5 Si2 Sr1 147.97(11) . . ?
C6 Si2 Sr1 99.76(10) . . ?
Si1 N1 Si2 122.37(12) . . ?
Si1 N1 Sr1 112.29(10) . . ?
Si2 N1 Sr1 123.30(10) . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 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 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C12 O11 C15 104.84(19) . . ?
C12 O11 Sr1 130.05(15) . . ?
C15 O11 Sr1 121.99(16) . . ?
O11 C12 C13 105.7(2) . . ?
O11 C12 H12A 110.6 . . ?
C13 C12 H12A 110.6 . . ?
O11 C12 H12B 110.6 . . ?
C13 C12 H12B 110.6 . . ?
H12A C12 H12B 108.7 . . ?
C12 C13 C14 103.2(2) . . ?
C12 C13 H13A 111.1 . . ?
C14 C13 H13A 111.1 . . ?
C12 C13 H13B 111.1 . . ?
C14 C13 H13B 111.1 . . ?
H13A C13 H13B 109.1 . . ?
C15 C14 C13 105.0(2) . . ?
C15 C14 H14A 110.7 . . ?
C13 C14 H14A 110.7 . . ?
C15 C14 H14B 110.7 . . ?
C13 C14 H14B 110.7 . . ?
H14A C14 H14B 108.8 . . ?
O11 C15 C14 106.7(2) . . ?
O11 C15 H15A 110.4 . . ?
C14 C15 H15A 110.4 . . ?
O11 C15 H15B 110.4 . . ?
C14 C15 H15B 110.4 . . ?
H15A C15 H15B 108.6 . . ?
C34 N21 C22 114.76(18) . . ?
C34 N21 Sr1 125.06(14) . . ?
C22 N21 Sr1 120.18(12) . . ?
C27 C22 C23 122.1(2) . . ?
C27 C22 N21 120.91(19) . . ?
C23 C22 N21 116.94(19) . . ?
C24 C23 C22 118.2(2) . . ?
C24 C23 C28 120.5(2) . . ?
C22 C23 C28 121.3(2) . . ?
C25 C24 C23 121.1(2) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 119.8(2) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C27 121.5(2) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C26 C27 C22 117.2(2) . . ?
C26 C27 C31 121.6(2) . . ?
C22 C27 C31 121.2(2) . . ?
C23 C28 C30 113.0(2) . . ?
C23 C28 C29 110.6(2) . . ?
C30 C28 C29 110.7(2) . . ?
C23 C28 H28 107.4 . . ?
C30 C28 H28 107.4 . . ?
C29 C28 H28 107.4 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 C33 111.8(2) . . ?
C27 C31 C32 112.6(2) . . ?
C33 C31 C32 109.2(2) . . ?
C27 C31 H31 107.7 . . ?
C33 C31 H31 107.7 . . ?
C32 C31 H31 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N21 C34 C35 127.1(2) . . ?
N21 C34 H34 116.5 . . ?
C35 C34 H34 116.5 . . ?
C36 C35 C40 117.99(19) . . ?
C36 C35 C34 116.53(19) . . ?
C40 C35 C34 125.06(19) . . ?
C37 C36 C35 124.0(2) . . ?
C37 C36 H36 118.0 . . ?
C35 C36 H36 118.0 . . ?
C36 C37 C38 117.5(2) . . ?
C36 C37 C41 121.1(2) . . ?
C38 C37 C41 121.4(2) . . ?
C39 C38 C37 120.5(2) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C38 C39 C40 121.8(2) . . ?
C38 C39 C69 133.2(2) . . ?
C40 C39 C69 105.02(18) . . ?
N81 C40 C35 129.22(19) . . ?
N81 C40 C39 112.77(18) . . ?
C35 C40 C39 117.95(18) . . ?
C44B C41 C37 113.0(3) . . ?
C43A C41 C37 111.4(3) . . ?
C44B C41 C43B 113.5(4) . . ?
C37 C41 C43B 112.2(3) . . ?
C43A C41 C44A 111.5(3) . . ?
C37 C41 C44A 108.9(2) . . ?
C43A C41 C42A 110.4(3) . . ?
C37 C41 C42A 112.4(3) . . ?
C44A C41 C42A 101.8(3) . . ?
C44B C41 C42B 112.4(4) . . ?
C37 C41 C42B 104.1(3) . . ?
C43B C41 C42B 100.6(4) . . ?
C41 C42A H42A 109.5 . . ?
C41 C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C41 C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C41 C43A H43A 109.5 . . ?
C41 C43A H43B 109.5 . . ?
H43A C43A H43B 109.5 . . ?
C41 C43A H43C 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C41 C44A H44A 109.5 . . ?
C41 C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
C41 C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C41 C42B H42D 109.5 . . ?
C41 C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41 C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C41 C43B H43D 109.5 . . ?
C41 C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C41 C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C41 C44B H44D 109.5 . . ?
C41 C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C41 C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C64 N51 C52 114.05(19) . . ?
C64 N51 Sr1 127.44(15) . . ?
C52 N51 Sr1 117.71(14) . . ?
C53 C52 C57 121.7(2) . . ?
C53 C52 N51 118.4(2) . . ?
C57 C52 N51 119.9(2) . . ?
C54 C53 C52 118.0(2) . . ?
C54 C53 C58 120.2(2) . . ?
C52 C53 C58 121.8(2) . . ?
C55 C54 C53 121.5(2) . . ?
C55 C54 H54 119.2 . . ?
C53 C54 H54 119.2 . . ?
C56 C55 C54 119.4(2) . . ?
C56 C55 H55 120.3 . . ?
C54 C55 H55 120.3 . . ?
C55 C56 C57 121.8(3) . . ?
C55 C56 H56 119.1 . . ?
C57 C56 H56 119.1 . . ?
C56 C57 C52 117.4(2) . . ?
C56 C57 C61 119.5(2) . . ?
C52 C57 C61 123.1(2) . . ?
C53 C58 C59 109.7(2) . . ?
C53 C58 C60 113.5(2) . . ?
C59 C58 C60 110.5(3) . . ?
C53 C58 H58 107.6 . . ?
C59 C58 H58 107.6 . . ?
C60 C58 H58 107.6 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57 C61 C62 111.8(2) . . ?
C57 C61 C63 111.2(2) . . ?
C62 C61 C63 109.5(3) . . ?
C57 C61 H61 108.1 . . ?
C62 C61 H61 108.1 . . ?
C63 C61 H61 108.1 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N51 C64 C65 128.1(2) . . ?
N51 C64 H64 115.9 . . ?
C65 C64 H64 115.9 . . ?
C66 C65 C70 117.7(2) . . ?
C66 C65 C64 115.9(2) . . ?
C70 C65 C64 126.4(2) . . ?
C67 C66 C65 124.5(2) . . ?
C67 C66 H66 117.8 . . ?
C65 C66 H66 117.8 . . ?
C68 C67 C66 117.3(2) . . ?
C68 C67 C71B 122.2(2) . . ?
C66 C67 C71B 120.5(2) . . ?
C68 C67 C71A 122.2(2) . . ?
C66 C67 C71A 120.5(2) . . ?
C69 C68 C67 120.2(2) . . ?
C69 C68 H68 119.9 . . ?
C67 C68 H68 119.9 . . ?
C68 C69 C70 122.4(2) . . ?
C68 C69 C39 132.6(2) . . ?
C70 C69 C39 105.07(18) . . ?
N81 C70 C65 129.17(19) . . ?
N81 C70 C69 112.93(18) . . ?
C65 C70 C69 117.91(19) . . ?
C74A C71A C72A 109.5(3) . . ?
C74A C71A C67 110.2(2) . . ?
C72A C71A C67 112.4(2) . . ?
C74A C71A C73A 110.0(3) . . ?
C72A C71A C73A 106.5(3) . . ?
C67 C71A C73A 108.2(2) . . ?
C71A C72A H72A 109.5 . . ?
C71A C72A H72B 109.5 . . ?
H72A C72A H72B 109.5 . . ?
C71A C72A H72C 109.5 . . ?
H72A C72A H72C 109.5 . . ?
H72B C72A H72C 109.5 . . ?
C71A C73A H73A 109.5 . . ?
C71A C73A H73B 109.5 . . ?
H73A C73A H73B 109.5 . . ?
C71A C73A H73C 109.5 . . ?
H73A C73A H73C 109.5 . . ?
H73B C73A H73C 109.5 . . ?
C71A C74A H74A 109.5 . . ?
C71A C74A H74B 109.5 . . ?
H74A C74A H74B 109.5 . . ?
C71A C74A H74C 109.5 . . ?
H74A C74A H74C 109.5 . . ?
H74B C74A H74C 109.5 . . ?
C72B C71B C67 113.4(8) . . ?
C72B C71B C73B 114.8(11) . . ?
C67 C71B C73B 114.3(6) . . ?
C72B C71B C74B 107.8(11) . . ?
C67 C71B C74B 106.5(6) . . ?
C73B C71B C74B 98.3(10) . . ?
C71B C72B H72D 109.5 . . ?
C71B C72B H72E 109.5 . . ?
H72D C72B H72E 109.5 . . ?
C71B C72B H72F 109.5 . . ?
H72D C72B H72F 109.5 . . ?
H72E C72B H72F 109.5 . . ?
C71B C73B H73D 109.5 . . ?
C71B C73B H73E 109.5 . . ?
H73D C73B H73E 109.5 . . ?
C71B C73B H73F 109.5 . . ?
H73D C73B H73F 109.5 . . ?
H73E C73B H73F 109.5 . . ?
C71B C74B H74D 109.5 . . ?
C71B C74B H74E 109.5 . . ?
H74D C74B H74E 109.5 . . ?
C71B C74B H74F 109.5 . . ?
H74D C74B H74F 109.5 . . ?
H74E C74B H74F 109.5 . . ?
C70 N81 C40 104.16(17) . . ?
C70 N81 Sr1 125.58(13) . . ?
C40 N81 Sr1 122.29(13) . . ?

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 -60.97(18) . . . . ?
C3 Si1 N1 Si2 62.88(19) . . . . ?
C2 Si1 N1 Si2 179.67(14) . . . . ?
Sr1 Si1 N1 Si2 -164.2(2) . . . . ?
C4 Si1 N1 Sr1 103.26(13) . . . . ?
C3 Si1 N1 Sr1 -132.89(13) . . . . ?
C2 Si1 N1 Sr1 -16.09(14) . . . . ?
C7 Si2 N1 Si1 -150.01(15) . . . . ?
C5 Si2 N1 Si1 -32.3(2) . . . . ?
C6 Si2 N1 Si1 89.02(18) . . . . ?
Sr1 Si2 N1 Si1 162.5(2) . . . . ?
C7 Si2 N1 Sr1 47.50(17) . . . . ?
C5 Si2 N1 Sr1 165.23(16) . . . . ?
C6 Si2 N1 Sr1 -73.47(17) . . . . ?
C15 O11 C12 C13 -39.4(3) . . . . ?
Sr1 O11 C12 C13 120.5(2) . . . . ?
O11 C12 C13 C14 33.5(3) . . . . ?
C12 C13 C14 C15 -15.2(3) . . . . ?
C12 O11 C15 C14 28.9(3) . . . . ?
Sr1 O11 C15 C14 -132.97(19) . . . . ?
C13 C14 C15 O11 -7.8(3) . . . . ?
C34 N21 C22 C27 91.5(2) . . . . ?
Sr1 N21 C22 C27 -89.2(2) . . . . ?
C34 N21 C22 C23 -91.3(2) . . . . ?
Sr1 N21 C22 C23 88.0(2) . . . . ?
C27 C22 C23 C24 -0.3(3) . . . . ?
N21 C22 C23 C24 -177.4(2) . . . . ?
C27 C22 C23 C28 179.8(2) . . . . ?
N21 C22 C23 C28 2.6(3) . . . . ?
C22 C23 C24 C25 1.0(4) . . . . ?
C28 C23 C24 C25 -179.1(3) . . . . ?
C23 C24 C25 C26 -0.9(5) . . . . ?
C24 C25 C26 C27 0.1(5) . . . . ?
C25 C26 C27 C22 0.6(4) . . . . ?
C25 C26 C27 C31 -179.3(3) . . . . ?
C23 C22 C27 C26 -0.5(3) . . . . ?
N21 C22 C27 C26 176.6(2) . . . . ?
C23 C22 C27 C31 179.4(2) . . . . ?
N21 C22 C27 C31 -3.6(3) . . . . ?
C24 C23 C28 C30 38.8(3) . . . . ?
C22 C23 C28 C30 -141.3(2) . . . . ?
C24 C23 C28 C29 -86.0(3) . . . . ?
C22 C23 C28 C29 93.9(3) . . . . ?
C26 C27 C31 C33 89.3(3) . . . . ?
C22 C27 C31 C33 -90.5(3) . . . . ?
C26 C27 C31 C32 -34.0(3) . . . . ?
C22 C27 C31 C32 146.2(2) . . . . ?
C22 N21 C34 C35 167.8(2) . . . . ?
Sr1 N21 C34 C35 -11.4(3) . . . . ?
N21 C34 C35 C36 166.9(2) . . . . ?
N21 C34 C35 C40 -20.7(3) . . . . ?
C40 C35 C36 C37 0.7(3) . . . . ?
C34 C35 C36 C37 173.6(2) . . . . ?
C35 C36 C37 C38 -4.8(3) . . . . ?
C35 C36 C37 C41 173.9(2) . . . . ?
C36 C37 C38 C39 4.3(3) . . . . ?
C41 C37 C38 C39 -174.5(2) . . . . ?
C37 C38 C39 C40 0.3(3) . . . . ?
C37 C38 C39 C69 -179.4(2) . . . . ?
C36 C35 C40 N81 -179.2(2) . . . . ?
C34 C35 C40 N81 8.5(3) . . . . ?
C36 C35 C40 C39 3.9(3) . . . . ?
C34 C35 C40 C39 -168.39(19) . . . . ?
C38 C39 C40 N81 178.17(18) . . . . ?
C69 C39 C40 N81 -2.0(2) . . . . ?
C38 C39 C40 C35 -4.5(3) . . . . ?
C69 C39 C40 C35 175.32(18) . . . . ?
C36 C37 C41 C44B 63.6(5) . . . . ?
C38 C37 C41 C44B -117.7(4) . . . . ?
C36 C37 C41 C43A -106.0(3) . . . . ?
C38 C37 C41 C43A 72.7(4) . . . . ?
C36 C37 C41 C43B -166.6(4) . . . . ?
C38 C37 C41 C43B 12.2(4) . . . . ?
C36 C37 C41 C44A 130.6(3) . . . . ?
C38 C37 C41 C44A -50.7(4) . . . . ?
C36 C37 C41 C42A 18.5(4) . . . . ?
C38 C37 C41 C42A -162.8(3) . . . . ?
C36 C37 C41 C42B -58.6(4) . . . . ?
C38 C37 C41 C42B 120.1(3) . . . . ?
C64 N51 C52 C53 -96.6(3) . . . . ?
Sr1 N51 C52 C53 74.0(2) . . . . ?
C64 N51 C52 C57 84.9(3) . . . . ?
Sr1 N51 C52 C57 -104.5(2) . . . . ?
C57 C52 C53 C54 -3.5(4) . . . . ?
N51 C52 C53 C54 178.0(2) . . . . ?
C57 C52 C53 C58 179.2(2) . . . . ?
N51 C52 C53 C58 0.7(4) . . . . ?
C52 C53 C54 C55 0.9(4) . . . . ?
C58 C53 C54 C55 178.3(3) . . . . ?
C53 C54 C55 C56 1.4(5) . . . . ?
C54 C55 C56 C57 -1.1(5) . . . . ?
C55 C56 C57 C52 -1.4(4) . . . . ?
C55 C56 C57 C61 179.1(3) . . . . ?
C53 C52 C57 C56 3.8(4) . . . . ?
N51 C52 C57 C56 -177.8(2) . . . . ?
C53 C52 C57 C61 -176.8(2) . . . . ?
N51 C52 C57 C61 1.6(4) . . . . ?
C54 C53 C58 C59 -77.6(3) . . . . ?
C52 C53 C58 C59 99.7(3) . . . . ?
C54 C53 C58 C60 46.6(4) . . . . ?
C52 C53 C58 C60 -136.1(3) . . . . ?
C56 C57 C61 C62 71.6(3) . . . . ?
C52 C57 C61 C62 -107.8(3) . . . . ?
C56 C57 C61 C63 -51.1(3) . . . . ?
C52 C57 C61 C63 129.4(3) . . . . ?
C52 N51 C64 C65 176.8(2) . . . . ?
Sr1 N51 C64 C65 7.3(3) . . . . ?
N51 C64 C65 C66 -168.0(2) . . . . ?
N51 C64 C65 C70 9.8(4) . . . . ?
C70 C65 C66 C67 -1.7(3) . . . . ?
C64 C65 C66 C67 176.2(2) . . . . ?
C65 C66 C67 C68 0.9(3) . . . . ?
C65 C66 C67 C71B -178.0(2) . . . . ?
C65 C66 C67 C71A -178.0(2) . . . . ?
C66 C67 C68 C69 0.4(3) . . . . ?
C71B C67 C68 C69 179.3(2) . . . . ?
C71A C67 C68 C69 179.3(2) . . . . ?
C67 C68 C69 C70 -0.8(3) . . . . ?
C67 C68 C69 C39 178.7(2) . . . . ?
C38 C39 C69 C68 1.4(4) . . . . ?
C40 C39 C69 C68 -178.4(2) . . . . ?
C38 C39 C69 C70 -179.1(2) . . . . ?
C40 C39 C69 C70 1.1(2) . . . . ?
C66 C65 C70 N81 -178.4(2) . . . . ?
C64 C65 C70 N81 3.8(4) . . . . ?
C66 C65 C70 C69 1.3(3) . . . . ?
C64 C65 C70 C69 -176.5(2) . . . . ?
C68 C69 C70 N81 179.67(19) . . . . ?
C39 C69 C70 N81 0.1(2) . . . . ?
C68 C69 C70 C65 -0.1(3) . . . . ?
C39 C69 C70 C65 -179.66(18) . . . . ?
C68 C67 C71A C74A 118.1(3) . . . . ?
C66 C67 C71A C74A -63.0(3) . . . . ?
C68 C67 C71A C72A -4.3(4) . . . . ?
C66 C67 C71A C72A 174.5(3) . . . . ?
C68 C67 C71A C73A -121.6(3) . . . . ?
C66 C67 C71A C73A 57.2(3) . . . . ?
C68 C67 C71B C72B -59.3(10) . . . . ?
C66 C67 C71B C72B 119.6(9) . . . . ?
C68 C67 C71B C73B 166.5(8) . . . . ?
C66 C67 C71B C73B -14.6(9) . . . . ?
C68 C67 C71B C74B 59.1(8) . . . . ?
C66 C67 C71B C74B -122.0(7) . . . . ?
C65 C70 N81 C40 178.4(2) . . . . ?
C69 C70 N81 C40 -1.3(2) . . . . ?
C65 C70 N81 Sr1 -32.5(3) . . . . ?
C69 C70 N81 Sr1 147.79(14) . . . . ?
C35 C40 N81 C70 -174.9(2) . . . . ?
C39 C40 N81 C70 2.1(2) . . . . ?
C35 C40 N81 Sr1 34.7(3) . . . . ?
C39 C40 N81 Sr1 -148.31(14) . . . . ?

#------------------------------------------------------------------------------#
#                                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_PC053
_database_code_depnum_ccdc_archive 'CCDC 2003442'
loop_
_audit_author_name
_audit_author_address
'Vincent DORCET'
;ISCR
France
;
_audit_update_record             
;
2020-05-12 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 25 mai 2018                                              #
#------------------------------------------------------------------------------#


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C56 H84 Ba N4 O Si2'
_chemical_formula_sum            'C56 H84 Ba N4 O Si2'
_chemical_formula_weight         1022.79
_chemical_compound_source        'synthesis as described'

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


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

_cell_length_a                   13.0335(16)
_cell_length_b                   22.924(3)
_cell_length_c                   19.431(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.726(4)
_cell_angle_gamma                90
_cell_volume                     5663.0(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9840
_cell_measurement_theta_min      2.3924
_cell_measurement_theta_max      27.4723
_cell_measurement_wavelength     0.71073


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

_diffrn_orient_matrix_UB_11      -0.0760619
_diffrn_orient_matrix_UB_21      -0.0040769
_diffrn_orient_matrix_UB_31      -0.0196200
_diffrn_orient_matrix_UB_12      -0.0004409
_diffrn_orient_matrix_UB_22      -0.0423351
_diffrn_orient_matrix_UB_32      0.0105062
_diffrn_orient_matrix_UB_13      -0.0243399
_diffrn_orient_matrix_UB_23      0.0115135
_diffrn_orient_matrix_UB_33      0.0453725


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

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2160
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.782
_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  0.770
_exptl_absorpt_correction_T_max  0.939

#------------------------------------------------------------------------------#
#                               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  0.0755
_diffrn_reflns_av_uneti/neti     0.0634
_diffrn_reflns_number            49822
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.971
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.974
_reflns_number_total             12648
_reflns_number_gt                9550
_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)+(0.0692P)²+3.4086P] 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         12648
_refine_ls_number_parameters     623
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.1307
_refine_ls_wR_factor_gt          0.1125
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.824
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.125

#------------------------------------------------------------------------------#
#               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 0.25984(2) 0.46746(2) 0.26031(2) 0.01955(8) Uani 1 1 d . . . . .
N1 N 0.1404(2) 0.45994(12) 0.36326(16) 0.0239(6) Uani 1 1 d . . . . .
N2 N 0.3562(2) 0.39761(11) 0.36580(14) 0.0176(6) Uani 1 1 d . . . . .
N3 N 0.4791(2) 0.48244(12) 0.28800(15) 0.0191(6) Uani 1 1 d . . . . .
N4 N 0.1998(3) 0.39604(13) 0.15312(17) 0.0305(7) Uani 1 1 d . . . . .
O60 O 0.2174(2) 0.58654(11) 0.25520(15) 0.0378(7) Uani 1 1 d . . . . .
Si1 Si 0.19613(10) 0.32293(5) 0.16599(6) 0.0341(3) Uani 1 1 d . . . . .
Si2 Si 0.19412(9) 0.42912(5) 0.07550(6) 0.0318(2) Uani 1 1 d . . . . .
C1 C 0.0552(3) 0.50160(15) 0.3533(2) 0.0264(8) Uani 1 1 d . . . . .
C2 C 0.0626(3) 0.55072(17) 0.3977(2) 0.0329(9) Uani 1 1 d . . . . .
C3 C -0.0234(4) 0.58864(18) 0.3865(3) 0.0436(11) Uani 1 1 d . . . . .
H3 H -0.020912 0.621793 0.416193 0.052 Uiso 1 1 calc R U . . .
C4 C -0.1119(4) 0.5795(2) 0.3338(3) 0.0488(12) Uani 1 1 d . . . . .
H4 H -0.170233 0.605196 0.328556 0.059 Uiso 1 1 calc R U . . .
C5 C -0.1151(3) 0.53283(19) 0.2889(3) 0.0435(11) Uani 1 1 d . . . . .
H5 H -0.174883 0.527638 0.251370 0.052 Uiso 1 1 calc R U . . .
C6 C -0.0320(3) 0.49281(18) 0.2974(2) 0.0334(9) Uani 1 1 d . . . . .
C7 C 0.1585(3) 0.56363(19) 0.4551(2) 0.0395(10) Uani 1 1 d . . . . .
H7 H 0.216080 0.536862 0.448409 0.047 Uiso 1 1 calc R U . . .
C8 C 0.1389(4) 0.5526(3) 0.5278(3) 0.0681(16) Uani 1 1 d . . . . .
H8A H 0.082171 0.578128 0.535562 0.102 Uiso 1 1 calc R U . . .
H8B H 0.203175 0.560833 0.563381 0.102 Uiso 1 1 calc R U . . .
H8C H 0.118619 0.511786 0.531547 0.102 Uiso 1 1 calc R U . . .
C9 C 0.1971(5) 0.6269(2) 0.4506(4) 0.0730(18) Uani 1 1 d . . . . .
H9A H 0.211951 0.633573 0.403989 0.109 Uiso 1 1 calc R U . . .
H9B H 0.261238 0.633112 0.487055 0.109 Uiso 1 1 calc R U . . .
H9C H 0.142451 0.654052 0.457998 0.109 Uiso 1 1 calc R U . . .
C10 C -0.0387(3) 0.44139(19) 0.2472(2) 0.0400(10) Uani 1 1 d . . . . .
H10 H 0.033510 0.424524 0.253610 0.048 Uiso 1 1 calc R U . . .
C11 C -0.0759(4) 0.4570(2) 0.1701(3) 0.0593(14) Uani 1 1 d . . . . .
H11A H -0.150085 0.468532 0.160880 0.089 Uiso 1 1 calc R U . . .
H11B H -0.068037 0.423065 0.141004 0.089 Uiso 1 1 calc R U . . .
H11C H -0.033735 0.489398 0.158526 0.089 Uiso 1 1 calc R U . . .
C12 C -0.1093(4) 0.3946(2) 0.2685(3) 0.0642(15) Uani 1 1 d . . . . .
H12A H -0.081181 0.383109 0.317616 0.096 Uiso 1 1 calc R U . . .
H12B H -0.111362 0.360476 0.237789 0.096 Uiso 1 1 calc R U . . .
H12C H -0.180569 0.410104 0.263683 0.096 Uiso 1 1 calc R U . . .
C13 C 0.1381(3) 0.41955(15) 0.4083(2) 0.0253(8) Uani 1 1 d . . . . .
H13 H 0.083376 0.422094 0.433373 0.030 Uiso 1 1 calc R U . . .
C14 C 0.2089(3) 0.37039(14) 0.42572(19) 0.0209(7) Uani 1 1 d . . . . .
C15 C 0.1772(3) 0.32637(15) 0.46695(19) 0.0253(8) Uani 1 1 d . . . . .
H15 H 0.114237 0.332784 0.482881 0.030 Uiso 1 1 calc R U . . .
C16 C 0.2302(3) 0.27425(14) 0.48634(19) 0.0247(8) Uani 1 1 d . . . . .
C17 C 0.3238(3) 0.26606(14) 0.46445(18) 0.0215(7) Uani 1 1 d . . . . .
H17 H 0.363285 0.231353 0.477049 0.026 Uiso 1 1 calc R U . . .
C18 C 0.3601(3) 0.30846(13) 0.42408(17) 0.0166(6) Uani 1 1 d . . . . .
C19 C 0.3046(3) 0.36147(13) 0.40385(17) 0.0177(7) Uani 1 1 d . . . . .
C20 C 0.1868(3) 0.22856(17) 0.5303(2) 0.0329(9) Uani 1 1 d . . . . .
C21 C 0.0760(5) 0.2104(3) 0.4891(4) 0.062(2) Uani 0.768(5) 1 d . . P A 1
H21A H 0.051078 0.177271 0.512845 0.092 Uiso 0.768(5) 1 calc R U P A 1
H21B H 0.079248 0.199134 0.440992 0.092 Uiso 0.768(5) 1 calc R U P A 1
H21C H 0.027399 0.243260 0.487389 0.092 Uiso 0.768(5) 1 calc R U P A 1
C22 C 0.1789(8) 0.2538(3) 0.5999(4) 0.066(2) Uani 0.768(5) 1 d . . P A 1
H22A H 0.249348 0.263701 0.627030 0.100 Uiso 0.768(5) 1 calc R U P A 1
H22B H 0.146597 0.225218 0.626070 0.100 Uiso 0.768(5) 1 calc R U P A 1
H22C H 0.135427 0.289127 0.592095 0.100 Uiso 0.768(5) 1 calc R U P A 1
C23 C 0.2533(5) 0.1731(3) 0.5420(4) 0.0538(18) Uani 0.768(5) 1 d . . P A 1
H23A H 0.323940 0.182416 0.569370 0.081 Uiso 0.768(5) 1 calc R U P A 1
H23B H 0.258427 0.156770 0.496204 0.081 Uiso 0.768(5) 1 calc R U P A 1
H23C H 0.220341 0.144492 0.567728 0.081 Uiso 0.768(5) 1 calc R U P A 1
C21B C 0.2758(18) 0.2163(9) 0.6016(14) 0.062(2) Uani 0.232(5) 1 d . . P A 2
H21D H 0.247214 0.190160 0.632666 0.092 Uiso 0.232(5) 1 calc R U P A 2
H21E H 0.296813 0.253220 0.626024 0.092 Uiso 0.232(5) 1 calc R U P A 2
H21F H 0.337279 0.197974 0.589178 0.092 Uiso 0.232(5) 1 calc R U P A 2
C22B C 0.160(2) 0.1772(9) 0.4923(13) 0.066(2) Uani 0.232(5) 1 d . . P A 2
H22D H 0.105303 0.185245 0.450148 0.100 Uiso 0.232(5) 1 calc R U P A 2
H22E H 0.134408 0.148496 0.521834 0.100 Uiso 0.232(5) 1 calc R U P A 2
H22F H 0.222599 0.161583 0.478161 0.100 Uiso 0.232(5) 1 calc R U P A 2
C23B C 0.0940(19) 0.2497(9) 0.5604(14) 0.0538(18) Uani 0.232(5) 1 d . . P A 2
H23D H 0.034084 0.258484 0.521519 0.081 Uiso 0.232(5) 1 calc R U P A 2
H23E H 0.114457 0.284975 0.588540 0.081 Uiso 0.232(5) 1 calc R U P A 2
H23F H 0.074129 0.219165 0.590245 0.081 Uiso 0.232(5) 1 calc R U P A 2
C24 C 0.4527(3) 0.31179(14) 0.39537(17) 0.0179(7) Uani 1 1 d . . . . .
C25 C 0.5355(3) 0.27371(14) 0.39572(18) 0.0212(7) Uani 1 1 d . . . . .
H25 H 0.536706 0.236846 0.418206 0.025 Uiso 1 1 calc R U . . .
C26 C 0.6170(3) 0.28904(15) 0.36343(19) 0.0245(8) Uani 1 1 d . . . . .
C27 C 0.6155(3) 0.34519(15) 0.33541(19) 0.0233(7) Uani 1 1 d . . . . .
H27 H 0.673551 0.357120 0.316620 0.028 Uiso 1 1 calc R U . . .
C28 C 0.5332(3) 0.38498(14) 0.33342(18) 0.0198(7) Uani 1 1 d . . . . .
C29 C 0.4468(3) 0.36750(13) 0.36161(17) 0.0174(7) Uani 1 1 d . . . . .
C30 C 0.5495(3) 0.44315(15) 0.30768(18) 0.0215(7) Uani 1 1 d . . . . .
H30 H 0.619381 0.452996 0.305218 0.026 Uiso 1 1 calc R U . . .
C31 C 0.7044(3) 0.24559(17) 0.3567(2) 0.0376(10) Uani 1 1 d . . . . .
C32 C 0.6767(7) 0.1819(3) 0.3741(5) 0.0426(16) Uani 0.523(4) 1 d . . P B 1
H32A H 0.730798 0.155276 0.364735 0.064 Uiso 0.523(4) 1 calc R U P B 1
H32B H 0.608257 0.171156 0.344645 0.064 Uiso 0.523(4) 1 calc R U P B 1
H32C H 0.673715 0.179319 0.424004 0.064 Uiso 0.523(4) 1 calc R U P B 1
C33 C 0.8037(7) 0.2632(4) 0.3922(8) 0.064(2) Uani 0.523(4) 1 d . . P B 1
H33A H 0.814195 0.304287 0.381692 0.096 Uiso 0.523(4) 1 calc R U P B 1
H33B H 0.857018 0.239309 0.376998 0.096 Uiso 0.523(4) 1 calc R U P B 1
H33C H 0.810247 0.258426 0.443149 0.096 Uiso 0.523(4) 1 calc R U P B 1
C34 C 0.6958(8) 0.2402(4) 0.2722(5) 0.056(2) Uani 0.523(4) 1 d . . P B 1
H34A H 0.713688 0.277697 0.253719 0.084 Uiso 0.523(4) 1 calc R U P B 1
H34B H 0.623764 0.229362 0.248783 0.084 Uiso 0.523(4) 1 calc R U P B 1
H34C H 0.744658 0.210153 0.263051 0.084 Uiso 0.523(4) 1 calc R U P B 1
C32B C 0.8030(8) 0.2763(4) 0.3377(6) 0.0426(16) Uani 0.477(4) 1 d . . P B 2
H32D H 0.861349 0.248417 0.343594 0.064 Uiso 0.477(4) 1 calc R U P B 2
H32E H 0.824009 0.309717 0.368994 0.064 Uiso 0.477(4) 1 calc R U P B 2
H32F H 0.784840 0.289665 0.288596 0.064 Uiso 0.477(4) 1 calc R U P B 2
C34B C 0.7546(9) 0.2226(4) 0.4345(6) 0.056(2) Uani 0.477(4) 1 d . . P B 2
H34D H 0.701984 0.200068 0.452200 0.084 Uiso 0.477(4) 1 calc R U P B 2
H34E H 0.777435 0.255912 0.465676 0.084 Uiso 0.477(4) 1 calc R U P B 2
H34F H 0.815288 0.197690 0.433170 0.084 Uiso 0.477(4) 1 calc R U P B 2
C33B C 0.6672(8) 0.1997(5) 0.3111(8) 0.064(2) Uani 0.477(4) 1 d . . P B 2
H33D H 0.615833 0.177041 0.329959 0.096 Uiso 0.477(4) 1 calc R U P B 2
H33E H 0.726094 0.174485 0.306633 0.096 Uiso 0.477(4) 1 calc R U P B 2
H33F H 0.633571 0.215296 0.264671 0.096 Uiso 0.477(4) 1 calc R U P B 2
C35 C 0.5166(3) 0.54003(14) 0.27767(19) 0.0217(7) Uani 1 1 d . . . . .
C36 C 0.5336(3) 0.57770(16) 0.3362(2) 0.0301(8) Uani 1 1 d . . . . .
C37 C 0.5656(4) 0.63439(17) 0.3269(3) 0.0443(11) Uani 1 1 d . . . . .
H37 H 0.578527 0.660511 0.365818 0.053 Uiso 1 1 calc R U . . .
C38 C 0.5790(4) 0.65331(19) 0.2622(3) 0.0537(13) Uani 1 1 d . . . . .
H38 H 0.600813 0.692277 0.256877 0.064 Uiso 1 1 calc R U . . .
C39 C 0.5609(4) 0.61615(19) 0.2052(2) 0.0428(11) Uani 1 1 d . . . . .
H39 H 0.570214 0.629950 0.160884 0.051 Uiso 1 1 calc R U . . .
C40 C 0.5290(3) 0.55849(16) 0.2112(2) 0.0276(8) Uani 1 1 d . . . . .
C41 C 0.5160(4) 0.55783(18) 0.4073(2) 0.0372(10) Uani 1 1 d . . . . .
H41 H 0.465594 0.524363 0.398272 0.045 Uiso 1 1 calc R U . . .
C42 C 0.4676(4) 0.6042(2) 0.4458(3) 0.0543(13) Uani 1 1 d . . . . .
H42A H 0.516703 0.636835 0.457883 0.081 Uiso 1 1 calc R U . . .
H42B H 0.452734 0.587535 0.489031 0.081 Uiso 1 1 calc R U . . .
H42C H 0.401946 0.618062 0.415331 0.081 Uiso 1 1 calc R U . . .
C43 C 0.6181(4) 0.5351(2) 0.4530(3) 0.0543(13) Uani 1 1 d . . . . .
H43A H 0.644616 0.502842 0.428748 0.081 Uiso 1 1 calc R U . . .
H43B H 0.605156 0.521164 0.498079 0.081 Uiso 1 1 calc R U . . .
H43C H 0.670243 0.566525 0.461809 0.081 Uiso 1 1 calc R U . . .
C44 C 0.5090(3) 0.51725(17) 0.1489(2) 0.0301(8) Uani 1 1 d . . . . .
H44 H 0.454514 0.488445 0.155845 0.036 Uiso 1 1 calc R U . . .
C45 C 0.6075(4) 0.4833(2) 0.1429(2) 0.0478(12) Uani 1 1 d . . . . .
H45A H 0.660890 0.510461 0.133670 0.072 Uiso 1 1 calc R U . . .
H45B H 0.589696 0.455197 0.104114 0.072 Uiso 1 1 calc R U . . .
H45C H 0.634974 0.462449 0.187174 0.072 Uiso 1 1 calc R U . . .
C46 C 0.4663(4) 0.5494(2) 0.0778(2) 0.0388(10) Uani 1 1 d . . . . .
H46A H 0.410414 0.576435 0.083179 0.058 Uiso 1 1 calc R U . . .
H46B H 0.438079 0.520736 0.041037 0.058 Uiso 1 1 calc R U . . .
H46C H 0.523580 0.571160 0.064374 0.058 Uiso 1 1 calc R U . . .
C47 C 0.3307(4) 0.2889(2) 0.1856(4) 0.0682(17) Uani 1 1 d . . . . .
H47A H 0.366062 0.297811 0.147314 0.102 Uiso 1 1 calc R U . . .
H47B H 0.324114 0.246548 0.189819 0.102 Uiso 1 1 calc R U . . .
H47C H 0.372012 0.304664 0.230063 0.102 Uiso 1 1 calc R U . . .
C48 C 0.1361(5) 0.30523(19) 0.2433(3) 0.0561(14) Uani 1 1 d . . . . .
H48A H 0.181406 0.320329 0.286699 0.084 Uiso 1 1 calc R U . . .
H48B H 0.129310 0.262845 0.247033 0.084 Uiso 1 1 calc R U . . .
H48C H 0.066476 0.323323 0.236308 0.084 Uiso 1 1 calc R U . . .
C49 C 0.1148(5) 0.2798(2) 0.0905(3) 0.0682(18) Uani 1 1 d . . . . .
H49A H 0.041902 0.293604 0.080910 0.102 Uiso 1 1 calc R U . . .
H49B H 0.116921 0.238348 0.103138 0.102 Uiso 1 1 calc R U . . .
H49C H 0.143472 0.285023 0.048333 0.102 Uiso 1 1 calc R U . . .
C50 C 0.0699(4) 0.4175(2) 0.0064(2) 0.0476(11) Uani 1 1 d . . . . .
H50A H 0.065066 0.376560 -0.008338 0.071 Uiso 1 1 calc R U . . .
H50B H 0.070942 0.442419 -0.034511 0.071 Uiso 1 1 calc R U . . .
H50C H 0.008994 0.427634 0.025878 0.071 Uiso 1 1 calc R U . . .
C51 C 0.3056(4) 0.4102(2) 0.0327(3) 0.0522(13) Uani 1 1 d . . . . .
H51A H 0.372505 0.420608 0.064462 0.078 Uiso 1 1 calc R U . . .
H51B H 0.298010 0.431954 -0.011571 0.078 Uiso 1 1 calc R U . . .
H51C H 0.304531 0.368282 0.022888 0.078 Uiso 1 1 calc R U . . .
C52 C 0.2001(3) 0.51058(17) 0.0884(2) 0.0361(9) Uani 1 1 d . . . . .
H52A H 0.139190 0.523492 0.106271 0.054 Uiso 1 1 calc R U . . .
H52B H 0.199465 0.529757 0.043252 0.054 Uiso 1 1 calc R U . . .
H52C H 0.264928 0.520881 0.122488 0.054 Uiso 1 1 calc R U . . .
C61 C 0.1131(4) 0.6095(2) 0.2321(3) 0.0612(15) Uani 1 1 d . . . . .
H61A H 0.089837 0.628665 0.271735 0.073 Uiso 1 1 calc R U . . .
H61B H 0.062893 0.577995 0.213228 0.073 Uiso 1 1 calc R U . . .
C62 C 0.1193(4) 0.6536(2) 0.1748(3) 0.0587(15) Uani 1 1 d . . . . .
H62A H 0.081208 0.639214 0.128056 0.070 Uiso 1 1 calc R U . . .
H62B H 0.088722 0.691414 0.184416 0.070 Uiso 1 1 calc R U . . .
C63 C 0.2343(4) 0.65971(19) 0.1770(3) 0.0504(12) Uani 1 1 d . . . . .
H63A H 0.253389 0.639203 0.136737 0.060 Uiso 1 1 calc R U . . .
H63B H 0.254265 0.701295 0.175724 0.060 Uiso 1 1 calc R U . . .
C64 C 0.2861(4) 0.63259(17) 0.2445(3) 0.0416(10) Uani 1 1 d . . . . .
H64A H 0.355972 0.616985 0.241856 0.050 Uiso 1 1 calc R U . . .
H64B H 0.295220 0.661313 0.283374 0.050 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 N4 2.629(3) . ?
Ba1 N2 2.685(3) . ?
Ba1 O60 2.783(3) . ?
Ba1 N1 2.797(3) . ?
Ba1 N3 2.810(3) . ?
Ba1 Si2 3.6120(12) . ?
Ba1 Si1 3.7888(11) . ?
N1 C13 1.279(5) . ?
N1 C1 1.445(4) . ?
N2 C19 1.380(4) . ?
N2 C29 1.386(4) . ?
N3 C30 1.282(4) . ?
N3 C35 1.437(4) . ?
N4 Si2 1.675(3) . ?
N4 Si1 1.697(3) . ?
O60 C64 1.429(5) . ?
O60 C61 1.435(5) . ?
Si1 C47 1.880(5) . ?
Si1 C48 1.884(5) . ?
Si1 C49 1.889(5) . ?
Si2 C51 1.877(5) . ?
Si2 C50 1.881(5) . ?
Si2 C52 1.884(4) . ?
C1 C6 1.404(6) . ?
C1 C2 1.409(5) . ?
C2 C3 1.397(5) . ?
C2 C7 1.510(6) . ?
C3 C4 1.380(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.401(5) . ?
C5 H5 0.9500 . ?
C6 C10 1.519(6) . ?
C7 C8 1.510(7) . ?
C7 C9 1.543(7) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.513(7) . ?
C10 C12 1.528(6) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.449(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.406(5) . ?
C14 C19 1.418(5) . ?
C15 C16 1.390(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(5) . ?
C16 C20 1.537(5) . ?
C17 C18 1.395(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.425(4) . ?
C18 C24 1.439(4) . ?
C20 C22B 1.39(2) . ?
C20 C22 1.494(7) . ?
C20 C23 1.528(7) . ?
C20 C23B 1.53(2) . ?
C20 C21 1.546(8) . ?
C20 C21B 1.62(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24 C25 1.387(5) . ?
C24 C29 1.430(4) . ?
C25 C26 1.392(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.396(5) . ?
C26 C31 1.540(5) . ?
C27 C28 1.402(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.414(5) . ?
C28 C30 1.456(5) . ?
C30 H30 0.9500 . ?
C31 C33 1.387(11) . ?
C31 C33B 1.392(11) . ?
C31 C32 1.558(9) . ?
C31 C32B 1.579(10) . ?
C31 C34B 1.597(11) . ?
C31 C34 1.627(11) . ?
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 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C35 C40 1.403(5) . ?
C35 C36 1.406(5) . ?
C36 C37 1.388(5) . ?
C36 C41 1.520(6) . ?
C37 C38 1.377(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.376(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.398(5) . ?
C39 H39 0.9500 . ?
C40 C44 1.512(5) . ?
C41 C42 1.514(6) . ?
C41 C43 1.520(6) . ?
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 . ?
C44 C45 1.527(6) . ?
C44 C46 1.556(5) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C61 C62 1.519(7) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.496(7) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.473(6) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Ba1 N2 103.94(9) . . ?
N4 Ba1 O60 124.09(9) . . ?
N2 Ba1 O60 131.93(8) . . ?
N4 Ba1 N1 114.37(10) . . ?
N2 Ba1 N1 69.98(8) . . ?
O60 Ba1 N1 87.05(8) . . ?
N4 Ba1 N3 109.91(9) . . ?
N2 Ba1 N3 69.01(8) . . ?
O60 Ba1 N3 94.16(8) . . ?
N1 Ba1 N3 124.97(9) . . ?
N4 Ba1 Si2 25.43(7) . . ?
N2 Ba1 Si2 125.62(6) . . ?
O60 Ba1 Si2 101.63(6) . . ?
N1 Ba1 Si2 130.43(7) . . ?
N3 Ba1 Si2 103.21(6) . . ?
N4 Ba1 Si1 22.63(7) . . ?
N2 Ba1 Si1 82.15(6) . . ?
O60 Ba1 Si1 145.08(6) . . ?
N1 Ba1 Si1 101.23(6) . . ?
N3 Ba1 Si1 107.74(6) . . ?
Si2 Ba1 Si1 47.75(2) . . ?
C13 N1 C1 115.9(3) . . ?
C13 N1 Ba1 129.4(2) . . ?
C1 N1 Ba1 113.3(2) . . ?
C19 N2 C29 104.8(3) . . ?
C19 N2 Ba1 124.5(2) . . ?
C29 N2 Ba1 120.9(2) . . ?
C30 N3 C35 116.3(3) . . ?
C30 N3 Ba1 127.0(2) . . ?
C35 N3 Ba1 116.6(2) . . ?
Si2 N4 Si1 125.6(2) . . ?
Si2 N4 Ba1 112.19(15) . . ?
Si1 N4 Ba1 120.76(16) . . ?
C64 O60 C61 105.3(3) . . ?
C64 O60 Ba1 127.2(2) . . ?
C61 O60 Ba1 122.6(3) . . ?
N4 Si1 C47 112.6(2) . . ?
N4 Si1 C48 111.12(19) . . ?
C47 Si1 C48 106.3(3) . . ?
N4 Si1 C49 115.6(2) . . ?
C47 Si1 C49 106.2(3) . . ?
C48 Si1 C49 104.2(3) . . ?
N4 Si1 Ba1 36.61(11) . . ?
C47 Si1 Ba1 99.74(17) . . ?
C48 Si1 Ba1 83.57(15) . . ?
C49 Si1 Ba1 149.23(18) . . ?
N4 Si2 C51 114.2(2) . . ?
N4 Si2 C50 116.07(19) . . ?
C51 Si2 C50 106.2(2) . . ?
N4 Si2 C52 109.66(17) . . ?
C51 Si2 C52 105.9(2) . . ?
C50 Si2 C52 103.8(2) . . ?
N4 Si2 Ba1 42.38(11) . . ?
C51 Si2 Ba1 117.35(17) . . ?
C50 Si2 Ba1 136.28(16) . . ?
C52 Si2 Ba1 68.43(13) . . ?
C6 C1 C2 121.6(3) . . ?
C6 C1 N1 118.4(3) . . ?
C2 C1 N1 120.0(3) . . ?
C3 C2 C1 117.2(4) . . ?
C3 C2 C7 119.9(4) . . ?
C1 C2 C7 122.9(3) . . ?
C4 C3 C2 122.1(4) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C5 C4 C3 119.6(4) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 121.3(4) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 118.0(4) . . ?
C5 C6 C10 119.9(4) . . ?
C1 C6 C10 122.0(3) . . ?
C8 C7 C2 112.0(4) . . ?
C8 C7 C9 109.5(4) . . ?
C2 C7 C9 111.7(4) . . ?
C8 C7 H7 107.8 . . ?
C2 C7 H7 107.8 . . ?
C9 C7 H7 107.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C6 114.4(4) . . ?
C11 C10 C12 110.7(4) . . ?
C6 C10 C12 109.0(4) . . ?
C11 C10 H10 107.5 . . ?
C6 C10 H10 107.5 . . ?
C12 C10 H10 107.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 127.8(3) . . ?
N1 C13 H13 116.1 . . ?
C14 C13 H13 116.1 . . ?
C15 C14 C19 117.1(3) . . ?
C15 C14 C13 116.0(3) . . ?
C19 C14 C13 126.8(3) . . ?
C16 C15 C14 125.5(3) . . ?
C16 C15 H15 117.3 . . ?
C14 C15 H15 117.3 . . ?
C17 C16 C15 116.8(3) . . ?
C17 C16 C20 122.3(3) . . ?
C15 C16 C20 121.0(3) . . ?
C16 C17 C18 120.5(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C19 122.3(3) . . ?
C17 C18 C24 132.2(3) . . ?
C19 C18 C24 105.4(3) . . ?
N2 C19 C14 129.7(3) . . ?
N2 C19 C18 112.5(3) . . ?
C14 C19 C18 117.8(3) . . ?
C22 C20 C23 109.8(5) . . ?
C22B C20 C23B 110.2(15) . . ?
C22B C20 C16 111.1(8) . . ?
C22 C20 C16 110.2(4) . . ?
C23 C20 C16 112.5(4) . . ?
C23B C20 C16 114.5(7) . . ?
C22 C20 C21 109.3(5) . . ?
C23 C20 C21 106.7(4) . . ?
C16 C20 C21 108.2(4) . . ?
C22B C20 C21B 110.6(15) . . ?
C23B C20 C21B 101.9(14) . . ?
C16 C20 C21B 108.1(8) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C21B H21D 109.5 . . ?
C20 C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C20 C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C20 C22B H22D 109.5 . . ?
C20 C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C20 C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C20 C23B H23D 109.5 . . ?
C20 C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C20 C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C25 C24 C29 121.8(3) . . ?
C25 C24 C18 133.1(3) . . ?
C29 C24 C18 105.1(3) . . ?
C24 C25 C26 120.6(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C27 117.5(3) . . ?
C25 C26 C31 121.8(3) . . ?
C27 C26 C31 120.7(3) . . ?
C26 C27 C28 123.7(3) . . ?
C26 C27 H27 118.1 . . ?
C28 C27 H27 118.1 . . ?
C27 C28 C29 118.3(3) . . ?
C27 C28 C30 115.9(3) . . ?
C29 C28 C30 125.6(3) . . ?
N2 C29 C28 130.0(3) . . ?
N2 C29 C24 112.2(3) . . ?
C28 C29 C24 117.6(3) . . ?
N3 C30 C28 126.6(3) . . ?
N3 C30 H30 116.7 . . ?
C28 C30 H30 116.7 . . ?
C33 C31 C26 113.4(5) . . ?
C33B C31 C26 112.5(5) . . ?
C33 C31 C32 113.6(7) . . ?
C26 C31 C32 112.1(4) . . ?
C33B C31 C32B 112.0(7) . . ?
C26 C31 C32B 112.8(4) . . ?
C33B C31 C34B 111.4(8) . . ?
C26 C31 C34B 106.9(4) . . ?
C32B C31 C34B 100.5(6) . . ?
C33 C31 C34 111.9(7) . . ?
C26 C31 C34 104.3(4) . . ?
C32 C31 C34 100.4(6) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C32B H32D 109.5 . . ?
C31 C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31 C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C31 C34B H34D 109.5 . . ?
C31 C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C31 C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C31 C33B H33D 109.5 . . ?
C31 C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C31 C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C40 C35 C36 122.0(3) . . ?
C40 C35 N3 121.2(3) . . ?
C36 C35 N3 116.7(3) . . ?
C37 C36 C35 118.0(4) . . ?
C37 C36 C41 120.5(4) . . ?
C35 C36 C41 121.5(3) . . ?
C38 C37 C36 121.0(4) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C37 C38 C39 120.4(4) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C38 C39 C40 121.3(4) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 H39 119.3 . . ?
C39 C40 C35 117.3(4) . . ?
C39 C40 C44 121.8(4) . . ?
C35 C40 C44 120.9(3) . . ?
C42 C41 C43 111.0(4) . . ?
C42 C41 C36 113.7(4) . . ?
C43 C41 C36 110.3(4) . . ?
C42 C41 H41 107.2 . . ?
C43 C41 H41 107.2 . . ?
C36 C41 H41 107.2 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 C45 112.3(4) . . ?
C40 C44 C46 112.3(3) . . ?
C45 C44 C46 108.4(3) . . ?
C40 C44 H44 107.9 . . ?
C45 C44 H44 107.9 . . ?
C46 C44 H44 107.9 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si1 C47 H47A 109.5 . . ?
Si1 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
Si1 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si1 C48 H48A 109.5 . . ?
Si1 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
Si1 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si1 C49 H49A 109.5 . . ?
Si1 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
Si1 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si2 C50 H50A 109.5 . . ?
Si2 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
Si2 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si2 C51 H51A 109.5 . . ?
Si2 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si2 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si2 C52 H52A 109.5 . . ?
Si2 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si2 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O60 C61 C62 105.9(4) . . ?
O60 C61 H61A 110.6 . . ?
C62 C61 H61A 110.6 . . ?
O60 C61 H61B 110.6 . . ?
C62 C61 H61B 110.6 . . ?
H61A C61 H61B 108.7 . . ?
C63 C62 C61 104.8(4) . . ?
C63 C62 H62A 110.8 . . ?
C61 C62 H62A 110.8 . . ?
C63 C62 H62B 110.8 . . ?
C61 C62 H62B 110.8 . . ?
H62A C62 H62B 108.9 . . ?
C64 C63 C62 104.2(4) . . ?
C64 C63 H63A 110.9 . . ?
C62 C63 H63A 110.9 . . ?
C64 C63 H63B 110.9 . . ?
C62 C63 H63B 110.9 . . ?
H63A C63 H63B 108.9 . . ?
O60 C64 C63 105.2(4) . . ?
O60 C64 H64A 110.7 . . ?
C63 C64 H64A 110.7 . . ?
O60 C64 H64B 110.7 . . ?
C63 C64 H64B 110.7 . . ?
H64A C64 H64B 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si2 N4 Si1 C47 90.1(3) . . . . ?
Ba1 N4 Si1 C47 -75.3(3) . . . . ?
Si2 N4 Si1 C48 -150.8(3) . . . . ?
Ba1 N4 Si1 C48 43.8(3) . . . . ?
Si2 N4 Si1 C49 -32.3(4) . . . . ?
Ba1 N4 Si1 C49 162.3(3) . . . . ?
Si2 N4 Si1 Ba1 165.4(4) . . . . ?
Si1 N4 Si2 C51 -61.7(3) . . . . ?
Ba1 N4 Si2 C51 104.8(2) . . . . ?
Si1 N4 Si2 C50 62.4(3) . . . . ?
Ba1 N4 Si2 C50 -131.1(2) . . . . ?
Si1 N4 Si2 C52 179.7(2) . . . . ?
Ba1 N4 Si2 C52 -13.9(2) . . . . ?
Si1 N4 Si2 Ba1 -166.5(3) . . . . ?
C13 N1 C1 C6 -95.9(4) . . . . ?
Ba1 N1 C1 C6 71.9(4) . . . . ?
C13 N1 C1 C2 86.3(4) . . . . ?
Ba1 N1 C1 C2 -105.8(3) . . . . ?
C6 C1 C2 C3 3.8(6) . . . . ?
N1 C1 C2 C3 -178.5(4) . . . . ?
C6 C1 C2 C7 -175.7(4) . . . . ?
N1 C1 C2 C7 2.0(6) . . . . ?
C1 C2 C3 C4 -0.9(7) . . . . ?
C7 C2 C3 C4 178.6(4) . . . . ?
C2 C3 C4 C5 -2.3(7) . . . . ?
C3 C4 C5 C6 2.8(7) . . . . ?
C4 C5 C6 C1 0.0(7) . . . . ?
C4 C5 C6 C10 179.3(4) . . . . ?
C2 C1 C6 C5 -3.4(6) . . . . ?
N1 C1 C6 C5 178.9(4) . . . . ?
C2 C1 C6 C10 177.3(4) . . . . ?
N1 C1 C6 C10 -0.4(6) . . . . ?
C3 C2 C7 C8 73.2(5) . . . . ?
C1 C2 C7 C8 -107.4(5) . . . . ?
C3 C2 C7 C9 -50.1(6) . . . . ?
C1 C2 C7 C9 129.4(5) . . . . ?
C5 C6 C10 C11 46.1(6) . . . . ?
C1 C6 C10 C11 -134.6(4) . . . . ?
C5 C6 C10 C12 -78.3(5) . . . . ?
C1 C6 C10 C12 101.0(5) . . . . ?
C1 N1 C13 C14 175.9(3) . . . . ?
Ba1 N1 C13 C14 10.4(6) . . . . ?
N1 C13 C14 C15 -168.1(4) . . . . ?
N1 C13 C14 C19 10.0(6) . . . . ?
C19 C14 C15 C16 -1.9(6) . . . . ?
C13 C14 C15 C16 176.3(3) . . . . ?
C14 C15 C16 C17 1.8(6) . . . . ?
C14 C15 C16 C20 -178.6(4) . . . . ?
C15 C16 C17 C18 -0.9(5) . . . . ?
C20 C16 C17 C18 179.5(3) . . . . ?
C16 C17 C18 C19 0.3(5) . . . . ?
C16 C17 C18 C24 179.3(4) . . . . ?
C29 N2 C19 C14 178.3(3) . . . . ?
Ba1 N2 C19 C14 -36.1(5) . . . . ?
C29 N2 C19 C18 -0.2(4) . . . . ?
Ba1 N2 C19 C18 145.4(2) . . . . ?
C15 C14 C19 N2 -177.4(3) . . . . ?
C13 C14 C19 N2 4.6(6) . . . . ?
C15 C14 C19 C18 1.1(5) . . . . ?
C13 C14 C19 C18 -176.9(3) . . . . ?
C17 C18 C19 N2 178.4(3) . . . . ?
C24 C18 C19 N2 -0.8(4) . . . . ?
C17 C18 C19 C14 -0.4(5) . . . . ?
C24 C18 C19 C14 -179.6(3) . . . . ?
C17 C16 C20 C22B -64.7(15) . . . . ?
C15 C16 C20 C22B 115.8(15) . . . . ?
C17 C16 C20 C22 119.0(5) . . . . ?
C15 C16 C20 C22 -60.6(6) . . . . ?
C17 C16 C20 C23 -4.0(6) . . . . ?
C15 C16 C20 C23 176.5(5) . . . . ?
C17 C16 C20 C23B 169.7(13) . . . . ?
C15 C16 C20 C23B -9.9(13) . . . . ?
C17 C16 C20 C21 -121.6(5) . . . . ?
C15 C16 C20 C21 58.9(5) . . . . ?
C17 C16 C20 C21B 56.9(11) . . . . ?
C15 C16 C20 C21B -122.7(11) . . . . ?
C17 C18 C24 C25 2.5(7) . . . . ?
C19 C18 C24 C25 -178.4(4) . . . . ?
C17 C18 C24 C29 -177.6(3) . . . . ?
C19 C18 C24 C29 1.5(4) . . . . ?
C29 C24 C25 C26 0.7(5) . . . . ?
C18 C24 C25 C26 -179.4(4) . . . . ?
C24 C25 C26 C27 4.3(5) . . . . ?
C24 C25 C26 C31 -174.1(4) . . . . ?
C25 C26 C27 C28 -4.9(6) . . . . ?
C31 C26 C27 C28 173.5(4) . . . . ?
C26 C27 C28 C29 0.3(5) . . . . ?
C26 C27 C28 C30 175.0(3) . . . . ?
C19 N2 C29 C28 -174.7(3) . . . . ?
Ba1 N2 C29 C28 38.1(5) . . . . ?
C19 N2 C29 C24 1.3(4) . . . . ?
Ba1 N2 C29 C24 -145.9(2) . . . . ?
C27 C28 C29 N2 -179.5(3) . . . . ?
C30 C28 C29 N2 6.4(6) . . . . ?
C27 C28 C29 C24 4.7(5) . . . . ?
C30 C28 C29 C24 -169.4(3) . . . . ?
C25 C24 C29 N2 178.2(3) . . . . ?
C18 C24 C29 N2 -1.8(4) . . . . ?
C25 C24 C29 C28 -5.3(5) . . . . ?
C18 C24 C29 C28 174.8(3) . . . . ?
C35 N3 C30 C28 168.3(3) . . . . ?
Ba1 N3 C30 C28 -13.0(5) . . . . ?
C27 C28 C30 N3 165.0(3) . . . . ?
C29 C28 C30 N3 -20.7(6) . . . . ?
C25 C26 C31 C33 -117.6(8) . . . . ?
C27 C26 C31 C33 64.0(8) . . . . ?
C25 C26 C31 C33B 67.7(8) . . . . ?
C27 C26 C31 C33B -110.6(8) . . . . ?
C25 C26 C31 C32 12.6(7) . . . . ?
C27 C26 C31 C32 -165.7(5) . . . . ?
C25 C26 C31 C32B -164.5(6) . . . . ?
C27 C26 C31 C32B 17.2(7) . . . . ?
C25 C26 C31 C34B -54.9(7) . . . . ?
C27 C26 C31 C34B 126.7(6) . . . . ?
C25 C26 C31 C34 120.4(5) . . . . ?
C27 C26 C31 C34 -58.0(6) . . . . ?
C30 N3 C35 C40 92.8(4) . . . . ?
Ba1 N3 C35 C40 -86.0(3) . . . . ?
C30 N3 C35 C36 -91.1(4) . . . . ?
Ba1 N3 C35 C36 90.1(3) . . . . ?
C40 C35 C36 C37 -1.3(6) . . . . ?
N3 C35 C36 C37 -177.3(4) . . . . ?
C40 C35 C36 C41 177.7(4) . . . . ?
N3 C35 C36 C41 1.6(5) . . . . ?
C35 C36 C37 C38 0.8(7) . . . . ?
C41 C36 C37 C38 -178.1(4) . . . . ?
C36 C37 C38 C39 -0.1(8) . . . . ?
C37 C38 C39 C40 -0.2(8) . . . . ?
C38 C39 C40 C35 -0.2(7) . . . . ?
C38 C39 C40 C44 -180.0(4) . . . . ?
C36 C35 C40 C39 1.0(6) . . . . ?
N3 C35 C40 C39 176.9(4) . . . . ?
C36 C35 C40 C44 -179.3(4) . . . . ?
N3 C35 C40 C44 -3.4(5) . . . . ?
C37 C36 C41 C42 37.4(6) . . . . ?
C35 C36 C41 C42 -141.5(4) . . . . ?
C37 C36 C41 C43 -88.0(5) . . . . ?
C35 C36 C41 C43 93.1(4) . . . . ?
C39 C40 C44 C45 90.4(5) . . . . ?
C35 C40 C44 C45 -89.3(4) . . . . ?
C39 C40 C44 C46 -32.1(5) . . . . ?
C35 C40 C44 C46 148.2(4) . . . . ?
C64 O60 C61 C62 29.6(5) . . . . ?
Ba1 O60 C61 C62 -127.1(3) . . . . ?
O60 C61 C62 C63 -8.9(6) . . . . ?
C61 C62 C63 C64 -14.3(5) . . . . ?
C61 O60 C64 C63 -39.4(5) . . . . ?
Ba1 O60 C64 C63 115.9(3) . . . . ?
C62 C63 C64 O60 32.9(5) . . . . ?

#------------------------------------------------------------------------------#
#                                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_PC05025
_database_code_depnum_ccdc_archive 'CCDC 2009943'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2020-07-29 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 11 juin 2020                                             #
#------------------------------------------------------------------------------#


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C54 H82 Ba N4 O Si2'
_chemical_formula_sum            'C54 H82 Ba N4 O Si2'
_chemical_formula_weight         996.75
_chemical_compound_source        'synthesis as described'

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


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

_cell_length_a                   13.4812(4)
_cell_length_b                   18.9373(7)
_cell_length_c                   22.0367(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.3420(10)
_cell_angle_gamma                90
_cell_volume                     5534.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9963
_cell_measurement_theta_min      2.1649
_cell_measurement_theta_max      27.5529
_cell_measurement_wavelength     0.710730


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

_diffrn_orient_matrix_UB_11      0.0393901
_diffrn_orient_matrix_UB_21      -0.0157984
_diffrn_orient_matrix_UB_31      0.0623244
_diffrn_orient_matrix_UB_12      -0.0318334
_diffrn_orient_matrix_UB_22      0.0314093
_diffrn_orient_matrix_UB_32      0.0280811
_diffrn_orient_matrix_UB_13      -0.0230404
_diffrn_orient_matrix_UB_23      -0.0369529
_diffrn_orient_matrix_UB_33      0.0152134


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

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2104
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.799
_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  0.961

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

# Software                   : BIS V6.2.1/2016-03-01                           #
# Number of scans            :        2                                        #
# Total number of frames [*] :      416                                        #
# Total length of scans  [*] :   208.00 (deg.)                                 #
# Rotation speed         [*] :   240.00 sec./deg.                              #
# Total exposition time  [*] :     13 h  52.0 min.                             #
#                                                                              #
#  [*] fast scan not included                                                  #
#                                                                              #
# Measurement mode           : shutterless mode                                #
#                                                                              #
#    Scan  Time(s)  Width  DX (mm)  Frames  Theta  Omega    Phi    Chi   T(K)  #
#..............................................................................#
#                                                                              #
#  1 Phi     120.0   0.50     34.0     416   0.27 270.94 308.00  23.00 150.00  #
#  2 Fast     20.0   1.00     34.0     180   0.00 360.00   0.00  54.74 150.00  #
#                                                                              #
#..............................................................................#

_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           55.0
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0385
_diffrn_reflns_av_r_equivalents  0.0439
_diffrn_reflns_number            46571
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.165
_diffrn_reflns_theta_max         27.524
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_reflns_number_total             12696
_reflns_number_gt                10369
_reflns_threshold_expression     >2sigma(I)

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

;

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

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-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)+(0.0556P)²+13.4327P] 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         12696
_refine_ls_number_parameters     601
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1334
_refine_ls_wR_factor_gt          0.1247
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.630
_refine_diff_density_min         -1.243
_refine_diff_density_rms         0.095

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 0.47713(2) 0.53137(2) 0.26074(2) 0.02697(7) Uani 1 1 d . . . . .
N1A N 0.4773(3) 0.6239(2) 0.17436(18) 0.0530(10) Uani 0.866(2) 1 d D . P A 1
Si1A Si 0.58695(13) 0.66856(9) 0.18360(8) 0.0522(3) Uani 0.866(2) 1 d D . P A 1
H1A H 0.662(4) 0.631(3) 0.235(3) 0.063 Uiso 0.8664 1 d . U P A 1
Si2A Si 0.37270(13) 0.62974(9) 0.12111(8) 0.0522(3) Uani 0.866(2) 1 d D . P A 1
H2A H 0.309(4) 0.571(3) 0.131(3) 0.063 Uiso 0.8664 1 d . U P A 1
C2A C 0.5730(6) 0.7637(4) 0.2017(4) 0.0780(10) Uani 0.866(2) 1 d D . P A 1
H2B H 0.527434 0.786368 0.167612 0.117 Uiso 0.866(2) 1 calc R U P A 1
H2C H 0.639143 0.786717 0.207340 0.117 Uiso 0.866(2) 1 calc R U P A 1
H2D H 0.545155 0.768061 0.239648 0.117 Uiso 0.866(2) 1 calc R U P A 1
C3A C 0.6547(6) 0.6633(4) 0.1162(3) 0.0780(10) Uani 0.866(2) 1 d D . P A 1
H3A H 0.653179 0.614571 0.101127 0.117 Uiso 0.866(2) 1 calc R U P A 1
H3B H 0.724796 0.678409 0.129159 0.117 Uiso 0.866(2) 1 calc R U P A 1
H3C H 0.621273 0.694290 0.083062 0.117 Uiso 0.866(2) 1 calc R U P A 1
C4A C 0.2992(6) 0.7127(4) 0.1209(4) 0.0780(10) Uani 0.866(2) 1 d D . P A 1
H4A H 0.280813 0.719618 0.161583 0.117 Uiso 0.866(2) 1 calc R U P A 1
H4B H 0.237825 0.709613 0.089552 0.117 Uiso 0.866(2) 1 calc R U P A 1
H4C H 0.340094 0.752673 0.111577 0.117 Uiso 0.866(2) 1 calc R U P A 1
C5A C 0.3913(6) 0.6180(5) 0.0400(4) 0.0780(10) Uani 0.866(2) 1 d D . P A 1
H5A H 0.420871 0.661038 0.026111 0.117 Uiso 0.866(2) 1 calc R U P A 1
H5B H 0.326158 0.608740 0.013475 0.117 Uiso 0.866(2) 1 calc R U P A 1
H5C H 0.436765 0.578070 0.037796 0.117 Uiso 0.866(2) 1 calc R U P A 1
N1B N 0.4773(3) 0.6239(2) 0.17436(18) 0.0530(10) Uani 0.134(2) 1 d D . P A 2
Si1B Si 0.5096(8) 0.5920(6) 0.1156(4) 0.0522(3) Uani 0.134(2) 1 d D . P A 2
HI1B H 0.527714 0.542589 0.129285 0.063 Uiso 0.134(2) 1 calc R U P A 2
Si2B Si 0.4346(8) 0.7048(6) 0.1951(5) 0.0522(3) Uani 0.134(2) 1 d D . P A 2
HI2B H 0.395084 0.692582 0.227937 0.063 Uiso 0.134(2) 1 calc R U P A 2
C2B C 0.614(2) 0.615(3) 0.0757(19) 0.0780(10) Uani 0.134(2) 1 d D . P A 2
H2B1 H 0.612223 0.584308 0.039925 0.117 Uiso 0.134(2) 1 calc R U P A 2
H2B2 H 0.606382 0.664529 0.061845 0.117 Uiso 0.134(2) 1 calc R U P A 2
H2B3 H 0.678156 0.609531 0.103995 0.117 Uiso 0.134(2) 1 calc R U P A 2
C3B C 0.392(3) 0.576(3) 0.045(2) 0.0780(10) Uani 0.134(2) 1 d D . P A 2
H3B1 H 0.417209 0.555777 0.009896 0.117 Uiso 0.134(2) 1 calc R U P A 2
H3B2 H 0.344212 0.542860 0.058631 0.117 Uiso 0.134(2) 1 calc R U P A 2
H3B3 H 0.358365 0.620786 0.033411 0.117 Uiso 0.134(2) 1 calc R U P A 2
C4B C 0.535(3) 0.765(3) 0.235(2) 0.0780(10) Uani 0.134(2) 1 d D . P A 2
H4B1 H 0.504147 0.809016 0.245230 0.117 Uiso 0.134(2) 1 calc R U P A 2
H4B2 H 0.569000 0.742013 0.273212 0.117 Uiso 0.134(2) 1 calc R U P A 2
H4B3 H 0.583453 0.774079 0.208175 0.117 Uiso 0.134(2) 1 calc R U P A 2
C5B C 0.339(3) 0.744(3) 0.133(2) 0.0780(10) Uani 0.134(2) 1 d D . P A 2
H5B1 H 0.317173 0.789995 0.147426 0.117 Uiso 0.134(2) 1 calc R U P A 2
H5B2 H 0.368203 0.751227 0.096279 0.117 Uiso 0.134(2) 1 calc R U P A 2
H5B3 H 0.280619 0.712675 0.124048 0.117 Uiso 0.134(2) 1 calc R U P A 2
N6 N 0.5782(2) 0.59556(15) 0.36196(12) 0.0213(5) Uani 1 1 d . . . . .
N11 N 0.6606(2) 0.46270(18) 0.30337(16) 0.0357(7) Uani 1 1 d . . . . .
C12 C 0.6640(3) 0.3931(2) 0.2751(2) 0.0401(10) Uani 1 1 d . . . . .
C13 C 0.6342(3) 0.3336(2) 0.3051(2) 0.0432(10) Uani 1 1 d . . . . .
C14 C 0.6350(4) 0.2682(3) 0.2744(3) 0.0576(14) Uani 1 1 d . . . . .
H14 H 0.615467 0.226640 0.293257 0.069 Uiso 1 1 calc R U . . .
C15 C 0.6637(4) 0.2636(3) 0.2174(3) 0.0634(16) Uani 1 1 d . . . . .
H15 H 0.664294 0.218863 0.197997 0.076 Uiso 1 1 calc R U . . .
C16 C 0.6914(3) 0.3228(3) 0.1884(2) 0.0559(14) Uani 1 1 d . . . . .
H16 H 0.710659 0.318482 0.149186 0.067 Uiso 1 1 calc R U . . .
C17 C 0.6914(3) 0.3902(3) 0.2165(2) 0.0464(11) Uani 1 1 d . . . . .
C18 C 0.6067(3) 0.3376(2) 0.3683(2) 0.0486(11) Uani 1 1 d . . . . .
H18 H 0.571069 0.383363 0.371471 0.058 Uiso 1 1 calc R U . . .
C19 C 0.7013(4) 0.3362(3) 0.4190(3) 0.0631(14) Uani 1 1 d . . . . .
H19A H 0.741414 0.294134 0.413946 0.095 Uiso 1 1 calc R U . . .
H19B H 0.681121 0.334945 0.459547 0.095 Uiso 1 1 calc R U . . .
H19C H 0.741741 0.378612 0.415858 0.095 Uiso 1 1 calc R U . . .
C20 C 0.5376(4) 0.2780(3) 0.3815(3) 0.0703(16) Uani 1 1 d . . . . .
H20A H 0.477635 0.276601 0.348962 0.105 Uiso 1 1 calc R U . . .
H20B H 0.517281 0.286257 0.421402 0.105 Uiso 1 1 calc R U . . .
H20C H 0.573566 0.232930 0.382568 0.105 Uiso 1 1 calc R U . . .
C21 C 0.7224(4) 0.4543(3) 0.1850(2) 0.0543(13) Uani 1 1 d . . . . .
H21 H 0.684811 0.495444 0.198167 0.065 Uiso 1 1 calc R U . . .
C22 C 0.6989(5) 0.4512(5) 0.1142(3) 0.086(2) Uani 1 1 d . . . . .
H22A H 0.741950 0.415625 0.099607 0.129 Uiso 1 1 calc R U . . .
H22B H 0.711921 0.497465 0.097306 0.129 Uiso 1 1 calc R U . . .
H22C H 0.627952 0.438519 0.100498 0.129 Uiso 1 1 calc R U . . .
C23 C 0.8346(5) 0.4699(5) 0.2036(3) 0.100(3) Uani 1 1 d . . . . .
H23A H 0.851568 0.475844 0.248453 0.150 Uiso 1 1 calc R U . . .
H23B H 0.850895 0.513362 0.183308 0.150 Uiso 1 1 calc R U . . .
H23C H 0.873594 0.430584 0.190994 0.150 Uiso 1 1 calc R U . . .
C24 C 0.7425(3) 0.4855(2) 0.33645(18) 0.0337(8) Uani 1 1 d . . . . .
H24 H 0.799268 0.455004 0.340479 0.040 Uiso 1 1 calc R U . . .
C25 C 0.7582(3) 0.55312(19) 0.36856(16) 0.0270(7) Uani 1 1 d . . . . .
C26 C 0.8588(3) 0.5696(2) 0.39427(16) 0.0282(7) Uani 1 1 d . . . . .
H26 H 0.909664 0.536413 0.389533 0.034 Uiso 1 1 calc R U . . .
C27 C 0.8882(3) 0.6321(2) 0.42638(16) 0.0271(7) Uani 1 1 d . . . . .
C28 C 0.8127(3) 0.68069(18) 0.43235(15) 0.0255(7) Uani 1 1 d . . . . .
H28 H 0.830113 0.724041 0.453268 0.031 Uiso 1 1 calc R U . . .
C29 C 0.7128(2) 0.66635(17) 0.40810(15) 0.0225(6) Uani 1 1 d . . . . .
C30 C 0.6820(2) 0.60156(18) 0.37727(15) 0.0232(6) Uani 1 1 d . . . . .
C31 C 0.9985(3) 0.6473(2) 0.45640(18) 0.0330(8) Uani 1 1 d . . . . .
C32 C 1.0720(3) 0.5892(3) 0.4456(3) 0.0590(14) Uani 1 1 d . . . . .
H32A H 1.071014 0.584070 0.401275 0.089 Uiso 1 1 calc R U . . .
H32B H 1.052021 0.544526 0.462343 0.089 Uiso 1 1 calc R U . . .
H32C H 1.140246 0.601803 0.466373 0.089 Uiso 1 1 calc R U . . .
C33 C 1.0321(4) 0.7175(3) 0.4350(3) 0.0625(14) Uani 1 1 d . . . . .
H33A H 1.032590 0.715384 0.390578 0.094 Uiso 1 1 calc R U . . .
H33B H 1.100077 0.728244 0.457168 0.094 Uiso 1 1 calc R U . . .
H33C H 0.985388 0.754468 0.443176 0.094 Uiso 1 1 calc R U . . .
C34 C 1.0043(3) 0.6516(3) 0.5279(2) 0.0559(13) Uani 1 1 d . . . . .
H34A H 1.073398 0.662850 0.547841 0.084 Uiso 1 1 calc R U . . .
H34B H 0.984510 0.606012 0.543216 0.084 Uiso 1 1 calc R U . . .
H34C H 0.958463 0.688457 0.537459 0.084 Uiso 1 1 calc R U . . .
N41 N 0.3484(2) 0.57317(15) 0.34047(13) 0.0227(6) Uani 1 1 d . . . . .
C42 C 0.2590(2) 0.53098(18) 0.33855(16) 0.0244(6) Uani 1 1 d . . . . .
C43 C 0.1754(3) 0.54062(19) 0.29134(17) 0.0300(8) Uani 1 1 d . . . . .
C44 C 0.0925(3) 0.4961(2) 0.2907(2) 0.0397(9) Uani 1 1 d . . . . .
H44 H 0.034811 0.501717 0.259245 0.048 Uiso 1 1 calc R U . . .
C45 C 0.0926(3) 0.4445(2) 0.3344(2) 0.0475(11) Uani 1 1 d . . . . .
H45 H 0.034834 0.415531 0.333415 0.057 Uiso 1 1 calc R U . . .
C46 C 0.1762(3) 0.4345(2) 0.3796(2) 0.0468(11) Uani 1 1 d . . . . .
H46 H 0.175919 0.397993 0.409131 0.056 Uiso 1 1 calc R U . . .
C47 C 0.2613(3) 0.4772(2) 0.38251(18) 0.0344(8) Uani 1 1 d . . . . .
C48 C 0.1718(3) 0.5994(2) 0.2448(2) 0.0448(10) Uani 1 1 d . . . . .
H48 H 0.242550 0.611626 0.240917 0.054 Uiso 1 1 calc R U . . .
C49 C 0.1144(5) 0.5801(4) 0.1815(2) 0.079(2) Uani 1 1 d . . . . .
H49A H 0.146181 0.539012 0.165827 0.118 Uiso 1 1 calc R U . . .
H49B H 0.115484 0.620050 0.153362 0.118 Uiso 1 1 calc R U . . .
H49C H 0.044488 0.568684 0.184292 0.118 Uiso 1 1 calc R U . . .
C50 C 0.1223(5) 0.6656(3) 0.2677(3) 0.0798(19) Uani 1 1 d . . . . .
H50A H 0.052439 0.654852 0.271113 0.120 Uiso 1 1 calc R U . . .
H50B H 0.123309 0.704335 0.238319 0.120 Uiso 1 1 calc R U . . .
H50C H 0.159907 0.679591 0.308190 0.120 Uiso 1 1 calc R U . . .
C51 C 0.3538(3) 0.4656(3) 0.4323(2) 0.0457(10) Uani 1 1 d . . . . .
H51 H 0.413840 0.483664 0.416218 0.055 Uiso 1 1 calc R U . . .
C52 C 0.3726(5) 0.3882(3) 0.4490(3) 0.0690(16) Uani 1 1 d . . . . .
H52A H 0.438049 0.383214 0.476346 0.104 Uiso 1 1 calc R U . . .
H52B H 0.372509 0.360621 0.411345 0.104 Uiso 1 1 calc R U . . .
H52C H 0.319211 0.370836 0.470051 0.104 Uiso 1 1 calc R U . . .
C53 C 0.3449(4) 0.5078(3) 0.4899(2) 0.0629(14) Uani 1 1 d . . . . .
H53A H 0.337394 0.558015 0.479441 0.094 Uiso 1 1 calc R U . . .
H53B H 0.405740 0.500834 0.521114 0.094 Uiso 1 1 calc R U . . .
H53C H 0.285826 0.491603 0.506236 0.094 Uiso 1 1 calc R U . . .
C54 C 0.3539(2) 0.62997(19) 0.37201(16) 0.0257(7) Uani 1 1 d . . . . .
H54 H 0.294942 0.643768 0.386927 0.031 Uiso 1 1 calc R U . . .
C55 C 0.4414(2) 0.67567(18) 0.38742(15) 0.0244(7) Uani 1 1 d . . . . .
C56 C 0.4255(3) 0.74182(19) 0.41405(17) 0.0296(7) Uani 1 1 d . . . . .
H56 H 0.358191 0.754516 0.416630 0.035 Uiso 1 1 calc R U . . .
C57 C 0.5014(3) 0.78929(19) 0.43660(17) 0.0310(8) Uani 1 1 d . . . . .
C58 C 0.6007(3) 0.76820(18) 0.43569(16) 0.0279(7) Uani 1 1 d . . . . .
H58 H 0.655066 0.798587 0.452006 0.033 Uiso 1 1 calc R U . . .
C59 C 0.6203(2) 0.70339(18) 0.41119(15) 0.0233(6) Uani 1 1 d . . . . .
C60 C 0.5419(2) 0.65663(17) 0.38405(14) 0.0212(6) Uani 1 1 d . . . . .
C61 C 0.4786(3) 0.8629(2) 0.4597(2) 0.0411(10) Uani 1 1 d . . . . .
C63A C 0.3680(6) 0.8666(5) 0.4723(6) 0.082(4) Uani 0.660(7) 1 d . . P B 1
H63A H 0.359174 0.831449 0.503513 0.123 Uiso 0.660(7) 1 calc R U P B 1
H63B H 0.355147 0.913896 0.487317 0.123 Uiso 0.660(7) 1 calc R U P B 1
H63C H 0.320569 0.856959 0.434054 0.123 Uiso 0.660(7) 1 calc R U P B 1
C62A C 0.5446(6) 0.8778(4) 0.5212(4) 0.0534(14) Uani 0.660(7) 1 d . . P B 1
H62A H 0.532105 0.842270 0.551300 0.080 Uiso 0.660(7) 1 calc R U P B 1
H62B H 0.615653 0.876014 0.516832 0.080 Uiso 0.660(7) 1 calc R U P B 1
H62C H 0.529044 0.924826 0.535560 0.080 Uiso 0.660(7) 1 calc R U P B 1
C64A C 0.4951(11) 0.9155(4) 0.4126(5) 0.083(4) Uani 0.660(7) 1 d . . P B 1
H64A H 0.451263 0.904487 0.373206 0.125 Uiso 0.660(7) 1 calc R U P B 1
H64B H 0.479084 0.962853 0.426039 0.125 Uiso 0.660(7) 1 calc R U P B 1
H64C H 0.565693 0.914041 0.407311 0.125 Uiso 0.660(7) 1 calc R U P B 1
C62B C 0.5795(11) 0.9082(7) 0.4838(8) 0.0534(14) Uani 0.340(7) 1 d . . P B 2
H62D H 0.620873 0.909915 0.451503 0.080 Uiso 0.340(7) 1 calc R U P B 2
H62E H 0.560915 0.956365 0.493688 0.080 Uiso 0.340(7) 1 calc R U P B 2
H62F H 0.617989 0.885974 0.520811 0.080 Uiso 0.340(7) 1 calc R U P B 2
C63B C 0.4199(13) 0.8610(8) 0.5068(8) 0.0534(14) Uani 0.340(7) 1 d . . P B 2
H63D H 0.407752 0.909324 0.519637 0.080 Uiso 0.340(7) 1 calc R U P B 2
H63E H 0.355254 0.837957 0.491192 0.080 Uiso 0.340(7) 1 calc R U P B 2
H63F H 0.455958 0.834489 0.542150 0.080 Uiso 0.340(7) 1 calc R U P B 2
C64B C 0.4221(13) 0.9064(8) 0.4032(8) 0.0534(14) Uani 0.340(7) 1 d . . P B 2
H64D H 0.463152 0.907548 0.370681 0.080 Uiso 0.340(7) 1 calc R U P B 2
H64E H 0.357061 0.884164 0.387198 0.080 Uiso 0.340(7) 1 calc R U P B 2
H64F H 0.410979 0.954770 0.416344 0.080 Uiso 0.340(7) 1 calc R U P B 2
O81A O 0.3766(5) 0.4077(4) 0.2150(4) 0.065(2) Uani 0.623(6) 1 d . . P A 1
C82A C 0.3447(11) 0.3674(7) 0.2547(7) 0.072(2) Uani 0.623(6) 1 d . . P A 1
H82A H 0.346120 0.394226 0.293391 0.087 Uiso 0.623(6) 1 calc R U P A 1
H82B H 0.391313 0.326877 0.264063 0.087 Uiso 0.623(6) 1 calc R U P A 1
C83A C 0.2386(10) 0.3396(7) 0.2327(7) 0.100(4) Uani 0.623(6) 1 d . . P A 1
H83A H 0.218894 0.309557 0.264720 0.149 Uiso 0.623(6) 1 calc R U P A 1
H83B H 0.191665 0.379398 0.224270 0.149 Uiso 0.623(6) 1 calc R U P A 1
H83C H 0.236894 0.311994 0.194919 0.149 Uiso 0.623(6) 1 calc R U P A 1
C84A C 0.4011(9) 0.3671(5) 0.1632(5) 0.072(2) Uani 0.623(6) 1 d . . P A 1
H84A H 0.348054 0.331383 0.150105 0.087 Uiso 0.623(6) 1 calc R U P A 1
H84B H 0.465847 0.342063 0.176414 0.087 Uiso 0.623(6) 1 calc R U P A 1
C85A C 0.4096(11) 0.4163(11) 0.1082(9) 0.116(7) Uani 0.623(6) 1 d . . P A 1
H85A H 0.426071 0.388176 0.074014 0.174 Uiso 0.623(6) 1 calc R U P A 1
H85B H 0.345210 0.440602 0.094730 0.174 Uiso 0.623(6) 1 calc R U P A 1
H85C H 0.462840 0.451266 0.121003 0.174 Uiso 0.623(6) 1 calc R U P A 1
O81B O 0.3975(10) 0.4218(7) 0.1850(7) 0.065(2) Uani 0.377(6) 1 d . . P A 2
C82B C 0.3619(15) 0.3542(8) 0.1981(8) 0.072(2) Uani 0.377(6) 1 d . . P A 2
H82C H 0.418669 0.320890 0.209904 0.087 Uiso 0.377(6) 1 calc R U P A 2
H82D H 0.315517 0.335063 0.161935 0.087 Uiso 0.377(6) 1 calc R U P A 2
C83B C 0.3016(13) 0.3678(9) 0.2569(8) 0.048(4) Uani 0.377(6) 1 d . . P A 2
H83D H 0.274390 0.322951 0.268829 0.072 Uiso 0.377(6) 1 calc R U P A 2
H83E H 0.348735 0.387187 0.291987 0.072 Uiso 0.377(6) 1 calc R U P A 2
H83F H 0.246268 0.401266 0.244337 0.072 Uiso 0.377(6) 1 calc R U P A 2
C84B C 0.440(2) 0.4224(13) 0.1266(11) 0.072(2) Uani 0.377(6) 1 d . . P A 2
H84C H 0.488770 0.383172 0.127927 0.087 Uiso 0.377(6) 1 calc R U P A 2
H84D H 0.477011 0.467156 0.124323 0.087 Uiso 0.377(6) 1 calc R U P A 2
C85B C 0.3601(18) 0.4151(12) 0.0686(11) 0.100(4) Uani 0.377(6) 1 d . . P A 2
H85D H 0.392511 0.415826 0.032223 0.149 Uiso 0.377(6) 1 calc R U P A 2
H85E H 0.324017 0.370332 0.069936 0.149 Uiso 0.377(6) 1 calc R U P A 2
H85F H 0.312248 0.454392 0.066328 0.149 Uiso 0.377(6) 1 calc R U P A 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 N1B 2.587(4) . ?
Ba1 N1A 2.587(4) . ?
Ba1 N6 2.687(3) . ?
Ba1 O81B 2.756(13) . ?
Ba1 N41 2.796(3) . ?
Ba1 O81A 2.802(7) . ?
Ba1 N11 2.803(3) . ?
Ba1 Si1B 3.498(10) . ?
Ba1 Si1A 3.5686(16) . ?
Ba1 Si2B 3.593(11) . ?
Ba1 Si2A 3.6558(16) . ?
N1A Si2A 1.668(4) . ?
N1A Si1A 1.684(4) . ?
Si1A C2A 1.862(8) . ?
Si1A C3A 1.881(8) . ?
Si1A H1A 1.54(6) . ?
Si2A C4A 1.857(8) . ?
Si2A C5A 1.862(8) . ?
Si2A H2A 1.45(6) . ?
C2A H2B 0.9800 . ?
C2A H2C 0.9800 . ?
C2A H2D 0.9800 . ?
C3A H3A 0.9800 . ?
C3A H3B 0.9800 . ?
C3A H3C 0.9800 . ?
C4A H4A 0.9800 . ?
C4A H4B 0.9800 . ?
C4A H4C 0.9800 . ?
C5A H5A 0.9800 . ?
C5A H5B 0.9800 . ?
C5A H5C 0.9800 . ?
N1B Si1B 1.559(10) . ?
N1B Si2B 1.727(12) . ?
Si1B C2B 1.84(2) . ?
Si1B C3B 2.03(4) . ?
Si1B HI1B 1.0000 . ?
Si2B C5B 1.86(2) . ?
Si2B C4B 1.86(2) . ?
Si2B HI2B 1.0000 . ?
C2B H2B1 0.9800 . ?
C2B H2B2 0.9800 . ?
C2B H2B3 0.9800 . ?
C3B H3B1 0.9800 . ?
C3B H3B2 0.9800 . ?
C3B H3B3 0.9800 . ?
C4B H4B1 0.9800 . ?
C4B H4B2 0.9800 . ?
C4B H4B3 0.9800 . ?
C5B H5B1 0.9800 . ?
C5B H5B2 0.9800 . ?
C5B H5B3 0.9800 . ?
N6 C60 1.379(4) . ?
N6 C30 1.383(4) . ?
N11 C24 1.284(5) . ?
N11 C12 1.461(5) . ?
C12 C13 1.400(7) . ?
C12 C17 1.407(6) . ?
C13 C14 1.412(6) . ?
C13 C18 1.506(7) . ?
C14 C15 1.380(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.374(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.419(6) . ?
C16 H16 0.9500 . ?
C17 C21 1.494(8) . ?
C18 C20 1.524(7) . ?
C18 C19 1.538(7) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C23 1.524(8) . ?
C21 C22 1.538(7) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.460(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.408(5) . ?
C25 C30 1.416(5) . ?
C26 C27 1.398(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.396(5) . ?
C27 C31 1.543(5) . ?
C28 C29 1.384(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.428(4) . ?
C29 C59 1.443(5) . ?
C31 C33 1.507(7) . ?
C31 C32 1.527(6) . ?
C31 C34 1.566(6) . ?
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 . ?
N41 C54 1.276(4) . ?
N41 C42 1.440(4) . ?
C42 C43 1.402(5) . ?
C42 C47 1.402(5) . ?
C43 C44 1.398(5) . ?
C43 C48 1.508(6) . ?
C44 C45 1.372(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.376(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.396(6) . ?
C46 H46 0.9500 . ?
C47 C51 1.522(6) . ?
C48 C49 1.514(6) . ?
C48 C50 1.547(8) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.522(7) . ?
C51 C53 1.523(7) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.453(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.416(5) . ?
C55 C60 1.417(5) . ?
C56 C57 1.386(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.401(5) . ?
C57 C61 1.533(5) . ?
C58 C59 1.385(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.426(4) . ?
C61 C63B 1.414(17) . ?
C61 C64A 1.485(10) . ?
C61 C62A 1.510(8) . ?
C61 C63A 1.567(9) . ?
C61 C64B 1.572(17) . ?
C61 C62B 1.616(15) . ?
C63A H63A 0.9800 . ?
C63A H63B 0.9800 . ?
C63A H63C 0.9800 . ?
C62A H62A 0.9800 . ?
C62A H62B 0.9800 . ?
C62A H62C 0.9800 . ?
C64A H64A 0.9800 . ?
C64A H64B 0.9800 . ?
C64A H64C 0.9800 . ?
C62B H62D 0.9800 . ?
C62B H62E 0.9800 . ?
C62B H62F 0.9800 . ?
C63B H63D 0.9800 . ?
C63B H63E 0.9800 . ?
C63B H63F 0.9800 . ?
C64B H64D 0.9800 . ?
C64B H64E 0.9800 . ?
C64B H64F 0.9800 . ?
O81A C82A 1.291(16) . ?
O81A C84A 1.462(12) . ?
C82A C83A 1.519(18) . ?
C82A H82A 0.9900 . ?
C82A H82B 0.9900 . ?
C83A H83A 0.9800 . ?
C83A H83B 0.9800 . ?
C83A H83C 0.9800 . ?
C84A C85A 1.55(2) . ?
C84A H84A 0.9900 . ?
C84A H84B 0.9900 . ?
C85A H85A 0.9800 . ?
C85A H85B 0.9800 . ?
C85A H85C 0.9800 . ?
O81B C82B 1.42(2) . ?
O81B C84B 1.50(3) . ?
C82B C83B 1.67(2) . ?
C82B H82C 0.9900 . ?
C82B H82D 0.9900 . ?
C83B H83D 0.9800 . ?
C83B H83E 0.9800 . ?
C83B H83F 0.9800 . ?
C84B C85B 1.52(3) . ?
C84B H84C 0.9900 . ?
C84B H84D 0.9900 . ?
C85B H85D 0.9800 . ?
C85B H85E 0.9800 . ?
C85B H85F 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
N1B Ba1 N6 103.72(11) . . ?
N1A Ba1 N6 103.72(11) . . ?
N1B Ba1 O81B 96.7(3) . . ?
N6 Ba1 O81B 158.0(3) . . ?
N1B Ba1 N41 110.68(12) . . ?
N1A Ba1 N41 110.68(12) . . ?
N6 Ba1 N41 68.28(8) . . ?
O81B Ba1 N41 112.0(3) . . ?
N1A Ba1 O81A 111.4(2) . . ?
N6 Ba1 O81A 144.8(2) . . ?
N41 Ba1 O81A 98.51(18) . . ?
N1B Ba1 N11 116.32(12) . . ?
N1A Ba1 N11 116.32(12) . . ?
N6 Ba1 N11 69.27(8) . . ?
O81B Ba1 N11 94.5(3) . . ?
N41 Ba1 N11 122.04(9) . . ?
O81A Ba1 N11 94.22(17) . . ?
N1B Ba1 Si1B 24.27(19) . . ?
N6 Ba1 Si1B 118.83(18) . . ?
O81B Ba1 Si1B 78.0(4) . . ?
N41 Ba1 Si1B 132.45(19) . . ?
N11 Ba1 Si1B 102.17(19) . . ?
N1A Ba1 Si1A 26.02(9) . . ?
N6 Ba1 Si1A 82.77(6) . . ?
N41 Ba1 Si1A 116.78(6) . . ?
O81A Ba1 Si1A 130.73(19) . . ?
N11 Ba1 Si1A 94.63(8) . . ?
N1B Ba1 Si2B 26.6(2) . . ?
N6 Ba1 Si2B 86.63(18) . . ?
O81B Ba1 Si2B 115.3(4) . . ?
N41 Ba1 Si2B 85.53(19) . . ?
N11 Ba1 Si2B 128.78(19) . . ?
Si1B Ba1 Si2B 50.9(3) . . ?
N1A Ba1 Si2A 24.04(9) . . ?
N6 Ba1 Si2A 121.97(7) . . ?
N41 Ba1 Si2A 101.30(6) . . ?
O81A Ba1 Si2A 92.00(19) . . ?
N11 Ba1 Si2A 134.57(8) . . ?
Si1A Ba1 Si2A 50.06(4) . . ?
Si2A N1A Si1A 131.6(3) . . ?
Si2A N1A Ba1 116.8(2) . . ?
Si1A N1A Ba1 111.60(19) . . ?
N1A Si1A C2A 113.1(3) . . ?
N1A Si1A C3A 114.7(3) . . ?
C2A Si1A C3A 107.6(4) . . ?
N1A Si1A Ba1 42.38(14) . . ?
C2A Si1A Ba1 122.4(3) . . ?
C3A Si1A Ba1 129.8(3) . . ?
N1A Si1A H1A 108(2) . . ?
C2A Si1A H1A 112(2) . . ?
C3A Si1A H1A 102(2) . . ?
Ba1 Si1A H1A 66(2) . . ?
N1A Si2A C4A 116.2(3) . . ?
N1A Si2A C5A 115.1(3) . . ?
C4A Si2A C5A 105.2(4) . . ?
N1A Si2A Ba1 39.18(14) . . ?
C4A Si2A Ba1 123.9(3) . . ?
C5A Si2A Ba1 130.5(3) . . ?
N1A Si2A H2A 107(2) . . ?
C4A Si2A H2A 109(2) . . ?
C5A Si2A H2A 104(2) . . ?
Ba1 Si2A H2A 68(2) . . ?
Si1A C2A H2B 109.5 . . ?
Si1A C2A H2C 109.5 . . ?
H2B C2A H2C 109.5 . . ?
Si1A C2A H2D 109.5 . . ?
H2B C2A H2D 109.5 . . ?
H2C C2A H2D 109.5 . . ?
Si1A C3A H3A 109.5 . . ?
Si1A C3A H3B 109.5 . . ?
H3A C3A H3B 109.5 . . ?
Si1A C3A H3C 109.5 . . ?
H3A C3A H3C 109.5 . . ?
H3B C3A H3C 109.5 . . ?
Si2A C4A H4A 109.5 . . ?
Si2A C4A H4B 109.5 . . ?
H4A C4A H4B 109.5 . . ?
Si2A C4A H4C 109.5 . . ?
H4A C4A H4C 109.5 . . ?
H4B C4A H4C 109.5 . . ?
Si2A C5A H5A 109.5 . . ?
Si2A C5A H5B 109.5 . . ?
H5A C5A H5B 109.5 . . ?
Si2A C5A H5C 109.5 . . ?
H5A C5A H5C 109.5 . . ?
H5B C5A H5C 109.5 . . ?
Si1B N1B Si2B 136.0(6) . . ?
Si1B N1B Ba1 112.7(4) . . ?
Si2B N1B Ba1 111.2(4) . . ?
N1B Si1B C2B 131.0(17) . . ?
N1B Si1B C3B 113.4(16) . . ?
C2B Si1B C3B 103.2(17) . . ?
N1B Si1B Ba1 43.0(3) . . ?
C2B Si1B Ba1 138.4(15) . . ?
C3B Si1B Ba1 116.1(14) . . ?
N1B Si1B HI1B 101.7 . . ?
C2B Si1B HI1B 101.7 . . ?
C3B Si1B HI1B 101.7 . . ?
Ba1 Si1B HI1B 58.8 . . ?
N1B Si2B C5B 112.7(19) . . ?
N1B Si2B C4B 114.7(19) . . ?
C5B Si2B C4B 117(3) . . ?
N1B Si2B Ba1 42.2(3) . . ?
C5B Si2B Ba1 134.7(18) . . ?
C4B Si2B Ba1 108.4(18) . . ?
N1B Si2B HI2B 103.4 . . ?
C5B Si2B HI2B 103.4 . . ?
C4B Si2B HI2B 103.4 . . ?
Ba1 Si2B HI2B 64.2 . . ?
Si1B C2B H2B1 109.5 . . ?
Si1B C2B H2B2 109.5 . . ?
H2B1 C2B H2B2 109.5 . . ?
Si1B C2B H2B3 109.5 . . ?
H2B1 C2B H2B3 109.5 . . ?
H2B2 C2B H2B3 109.5 . . ?
Si1B C3B H3B1 109.5 . . ?
Si1B C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 109.5 . . ?
Si1B C3B H3B3 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?
Si2B C4B H4B1 109.5 . . ?
Si2B C4B H4B2 109.5 . . ?
H4B1 C4B H4B2 109.5 . . ?
Si2B C4B H4B3 109.5 . . ?
H4B1 C4B H4B3 109.5 . . ?
H4B2 C4B H4B3 109.5 . . ?
Si2B C5B H5B1 109.5 . . ?
Si2B C5B H5B2 109.5 . . ?
H5B1 C5B H5B2 109.5 . . ?
Si2B C5B H5B3 109.5 . . ?
H5B1 C5B H5B3 109.5 . . ?
H5B2 C5B H5B3 109.5 . . ?
C60 N6 C30 104.7(3) . . ?
C60 N6 Ba1 120.88(19) . . ?
C30 N6 Ba1 125.4(2) . . ?
C24 N11 C12 117.1(3) . . ?
C24 N11 Ba1 130.6(3) . . ?
C12 N11 Ba1 111.6(2) . . ?
C13 C12 C17 123.1(4) . . ?
C13 C12 N11 119.4(4) . . ?
C17 C12 N11 117.4(4) . . ?
C12 C13 C14 116.9(5) . . ?
C12 C13 C18 122.3(4) . . ?
C14 C13 C18 120.7(5) . . ?
C15 C14 C13 121.2(5) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C14 121.0(4) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 120.7(5) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C12 C17 C16 117.1(5) . . ?
C12 C17 C21 122.3(4) . . ?
C16 C17 C21 120.5(4) . . ?
C13 C18 C20 113.6(4) . . ?
C13 C18 C19 111.2(4) . . ?
C20 C18 C19 107.7(5) . . ?
C13 C18 H18 108.0 . . ?
C20 C18 H18 108.0 . . ?
C19 C18 H18 108.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 C23 112.4(5) . . ?
C17 C21 C22 114.6(5) . . ?
C23 C21 C22 107.0(5) . . ?
C17 C21 H21 107.5 . . ?
C23 C21 H21 107.5 . . ?
C22 C21 H21 107.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N11 C24 C25 127.2(3) . . ?
N11 C24 H24 116.4 . . ?
C25 C24 H24 116.4 . . ?
C26 C25 C30 118.1(3) . . ?
C26 C25 C24 115.8(3) . . ?
C30 C25 C24 126.1(3) . . ?
C27 C26 C25 123.8(3) . . ?
C27 C26 H26 118.1 . . ?
C25 C26 H26 118.1 . . ?
C28 C27 C26 117.4(3) . . ?
C28 C27 C31 119.9(3) . . ?
C26 C27 C31 122.6(3) . . ?
C29 C28 C27 120.6(3) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 122.2(3) . . ?
C28 C29 C59 132.5(3) . . ?
C30 C29 C59 105.1(3) . . ?
N6 C30 C25 129.8(3) . . ?
N6 C30 C29 112.5(3) . . ?
C25 C30 C29 117.7(3) . . ?
C33 C31 C32 110.3(4) . . ?
C33 C31 C27 110.5(4) . . ?
C32 C31 C27 113.7(3) . . ?
C33 C31 C34 107.9(4) . . ?
C32 C31 C34 106.1(4) . . ?
C27 C31 C34 108.1(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C54 N41 C42 116.8(3) . . ?
C54 N41 Ba1 126.8(2) . . ?
C42 N41 Ba1 115.78(19) . . ?
C43 C42 C47 121.5(3) . . ?
C43 C42 N41 120.4(3) . . ?
C47 C42 N41 117.9(3) . . ?
C44 C43 C42 117.7(4) . . ?
C44 C43 C48 120.6(3) . . ?
C42 C43 C48 121.6(3) . . ?
C45 C44 C43 121.5(4) . . ?
C45 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C44 C45 C46 120.3(4) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C47 120.9(4) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 H46 119.6 . . ?
C46 C47 C42 118.2(4) . . ?
C46 C47 C51 120.7(4) . . ?
C42 C47 C51 121.1(3) . . ?
C43 C48 C49 113.4(4) . . ?
C43 C48 C50 109.9(4) . . ?
C49 C48 C50 108.5(5) . . ?
C43 C48 H48 108.3 . . ?
C49 C48 H48 108.3 . . ?
C50 C48 H48 108.3 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C51 C52 113.1(4) . . ?
C47 C51 C53 110.4(4) . . ?
C52 C51 C53 109.8(4) . . ?
C47 C51 H51 107.8 . . ?
C52 C51 H51 107.8 . . ?
C53 C51 H51 107.8 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N41 C54 C55 126.5(3) . . ?
N41 C54 H54 116.7 . . ?
C55 C54 H54 116.7 . . ?
C56 C55 C60 117.7(3) . . ?
C56 C55 C54 116.5(3) . . ?
C60 C55 C54 125.4(3) . . ?
C57 C56 C55 124.4(3) . . ?
C57 C56 H56 117.8 . . ?
C55 C56 H56 117.8 . . ?
C56 C57 C58 117.1(3) . . ?
C56 C57 C61 122.0(3) . . ?
C58 C57 C61 120.9(3) . . ?
C59 C58 C57 120.5(3) . . ?
C59 C58 H58 119.7 . . ?
C57 C58 H58 119.7 . . ?
C58 C59 C60 122.3(3) . . ?
C58 C59 C29 132.5(3) . . ?
C60 C59 C29 105.1(3) . . ?
N6 C60 C55 129.5(3) . . ?
N6 C60 C59 112.6(3) . . ?
C55 C60 C59 117.7(3) . . ?
C64A C61 C62A 111.4(6) . . ?
C63B C61 C57 113.1(7) . . ?
C64A C61 C57 108.3(5) . . ?
C62A C61 C57 110.3(4) . . ?
C64A C61 C63A 111.1(7) . . ?
C62A C61 C63A 105.0(6) . . ?
C57 C61 C63A 110.8(4) . . ?
C63B C61 C64B 109.8(10) . . ?
C57 C61 C64B 108.2(6) . . ?
C63B C61 C62B 108.7(9) . . ?
C57 C61 C62B 112.6(6) . . ?
C64B C61 C62B 103.9(9) . . ?
C61 C63A H63A 109.5 . . ?
C61 C63A H63B 109.5 . . ?
H63A C63A H63B 109.5 . . ?
C61 C63A H63C 109.5 . . ?
H63A C63A H63C 109.5 . . ?
H63B C63A H63C 109.5 . . ?
C61 C62A H62A 109.5 . . ?
C61 C62A H62B 109.5 . . ?
H62A C62A H62B 109.5 . . ?
C61 C62A H62C 109.5 . . ?
H62A C62A H62C 109.5 . . ?
H62B C62A H62C 109.5 . . ?
C61 C64A H64A 109.5 . . ?
C61 C64A H64B 109.5 . . ?
H64A C64A H64B 109.5 . . ?
C61 C64A H64C 109.5 . . ?
H64A C64A H64C 109.5 . . ?
H64B C64A H64C 109.5 . . ?
C61 C62B H62D 109.5 . . ?
C61 C62B H62E 109.5 . . ?
H62D C62B H62E 109.5 . . ?
C61 C62B H62F 109.5 . . ?
H62D C62B H62F 109.5 . . ?
H62E C62B H62F 109.5 . . ?
C61 C63B H63D 109.5 . . ?
C61 C63B H63E 109.5 . . ?
H63D C63B H63E 109.5 . . ?
C61 C63B H63F 109.5 . . ?
H63D C63B H63F 109.5 . . ?
H63E C63B H63F 109.5 . . ?
C61 C64B H64D 109.5 . . ?
C61 C64B H64E 109.5 . . ?
H64D C64B H64E 109.5 . . ?
C61 C64B H64F 109.5 . . ?
H64D C64B H64F 109.5 . . ?
H64E C64B H64F 109.5 . . ?
C82A O81A C84A 111.6(9) . . ?
C82A O81A Ba1 116.6(8) . . ?
C84A O81A Ba1 123.9(6) . . ?
O81A C82A C83A 113.4(12) . . ?
O81A C82A H82A 108.9 . . ?
C83A C82A H82A 108.9 . . ?
O81A C82A H82B 108.9 . . ?
C83A C82A H82B 108.9 . . ?
H82A C82A H82B 107.7 . . ?
C82A C83A H83A 109.5 . . ?
C82A C83A H83B 109.5 . . ?
H83A C83A H83B 109.5 . . ?
C82A C83A H83C 109.5 . . ?
H83A C83A H83C 109.5 . . ?
H83B C83A H83C 109.5 . . ?
O81A C84A C85A 110.7(9) . . ?
O81A C84A H84A 109.5 . . ?
C85A C84A H84A 109.5 . . ?
O81A C84A H84B 109.5 . . ?
C85A C84A H84B 109.5 . . ?
H84A C84A H84B 108.1 . . ?
C84A C85A H85A 109.5 . . ?
C84A C85A H85B 109.5 . . ?
H85A C85A H85B 109.5 . . ?
C84A C85A H85C 109.5 . . ?
H85A C85A H85C 109.5 . . ?
H85B C85A H85C 109.5 . . ?
C82B O81B C84B 112.1(14) . . ?
C82B O81B Ba1 131.9(12) . . ?
C84B O81B Ba1 110.3(11) . . ?
O81B C82B C83B 104.4(12) . . ?
O81B C82B H82C 110.9 . . ?
C83B C82B H82C 110.9 . . ?
O81B C82B H82D 110.9 . . ?
C83B C82B H82D 110.9 . . ?
H82C C82B H82D 108.9 . . ?
C82B C83B H83D 109.5 . . ?
C82B C83B H83E 109.5 . . ?
H83D C83B H83E 109.5 . . ?
C82B C83B H83F 109.5 . . ?
H83D C83B H83F 109.5 . . ?
H83E C83B H83F 109.5 . . ?
O81B C84B C85B 114(2) . . ?
O81B C84B H84C 108.9 . . ?
C85B C84B H84C 108.9 . . ?
O81B C84B H84D 108.9 . . ?
C85B C84B H84D 108.9 . . ?
H84C C84B H84D 107.7 . . ?
C84B C85B H85D 109.5 . . ?
C84B C85B H85E 109.5 . . ?
H85D C85B H85E 109.5 . . ?
C84B C85B H85F 109.5 . . ?
H85D C85B H85F 109.5 . . ?
H85E C85B H85F 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
Si2A N1A Si1A C2A 66.0(5) . . . . ?
Ba1 N1A Si1A C2A -113.4(3) . . . . ?
Si2A N1A Si1A C3A -57.9(5) . . . . ?
Ba1 N1A Si1A C3A 122.7(3) . . . . ?
Si2A N1A Si1A Ba1 179.4(5) . . . . ?
Si1A N1A Si2A C4A -67.1(5) . . . . ?
Ba1 N1A Si2A C4A 112.3(3) . . . . ?
Si1A N1A Si2A C5A 56.6(5) . . . . ?
Ba1 N1A Si2A C5A -124.0(3) . . . . ?
Si1A N1A Si2A Ba1 -179.4(5) . . . . ?
Si2B N1B Si1B C2B 63(2) . . . . ?
Ba1 N1B Si1B C2B -121(2) . . . . ?
Si2B N1B Si1B C3B -71.8(19) . . . . ?
Ba1 N1B Si1B C3B 103.8(18) . . . . ?
Si2B N1B Si1B Ba1 -175.6(9) . . . . ?
Si1B N1B Si2B C5B 43(2) . . . . ?
Ba1 N1B Si2B C5B -132(2) . . . . ?
Si1B N1B Si2B C4B -94(2) . . . . ?
Ba1 N1B Si2B C4B 90.5(19) . . . . ?
Si1B N1B Si2B Ba1 175.6(9) . . . . ?
C24 N11 C12 C13 95.1(5) . . . . ?
Ba1 N11 C12 C13 -92.8(4) . . . . ?
C24 N11 C12 C17 -88.9(5) . . . . ?
Ba1 N11 C12 C17 83.2(3) . . . . ?
C17 C12 C13 C14 1.6(6) . . . . ?
N11 C12 C13 C14 177.4(4) . . . . ?
C17 C12 C13 C18 179.0(4) . . . . ?
N11 C12 C13 C18 -5.2(6) . . . . ?
C12 C13 C14 C15 -0.1(7) . . . . ?
C18 C13 C14 C15 -177.6(4) . . . . ?
C13 C14 C15 C16 -0.7(8) . . . . ?
C14 C15 C16 C17 0.2(7) . . . . ?
C13 C12 C17 C16 -2.2(6) . . . . ?
N11 C12 C17 C16 -178.0(4) . . . . ?
C13 C12 C17 C21 179.6(4) . . . . ?
N11 C12 C17 C21 3.8(6) . . . . ?
C15 C16 C17 C12 1.2(6) . . . . ?
C15 C16 C17 C21 179.5(4) . . . . ?
C12 C13 C18 C20 156.1(4) . . . . ?
C14 C13 C18 C20 -26.6(6) . . . . ?
C12 C13 C18 C19 -82.2(5) . . . . ?
C14 C13 C18 C19 95.1(5) . . . . ?
C12 C17 C21 C23 86.6(6) . . . . ?
C16 C17 C21 C23 -91.5(5) . . . . ?
C12 C17 C21 C22 -150.9(5) . . . . ?
C16 C17 C21 C22 30.9(6) . . . . ?
C12 N11 C24 C25 179.3(4) . . . . ?
Ba1 N11 C24 C25 9.0(6) . . . . ?
N11 C24 C25 C26 -171.1(4) . . . . ?
N11 C24 C25 C30 10.7(7) . . . . ?
C30 C25 C26 C27 -1.9(6) . . . . ?
C24 C25 C26 C27 179.7(4) . . . . ?
C25 C26 C27 C28 -0.7(5) . . . . ?
C25 C26 C27 C31 177.4(3) . . . . ?
C26 C27 C28 C29 1.1(5) . . . . ?
C31 C27 C28 C29 -177.0(3) . . . . ?
C27 C28 C29 C30 1.2(5) . . . . ?
C27 C28 C29 C59 174.7(3) . . . . ?
C60 N6 C30 C25 176.9(3) . . . . ?
Ba1 N6 C30 C25 -36.3(5) . . . . ?
C60 N6 C30 C29 -0.9(4) . . . . ?
Ba1 N6 C30 C29 145.9(2) . . . . ?
C26 C25 C30 N6 -173.6(3) . . . . ?
C24 C25 C30 N6 4.5(6) . . . . ?
C26 C25 C30 C29 4.1(5) . . . . ?
C24 C25 C30 C29 -177.7(3) . . . . ?
C28 C29 C30 N6 174.2(3) . . . . ?
C59 C29 C30 N6 -0.8(4) . . . . ?
C28 C29 C30 C25 -3.9(5) . . . . ?
C59 C29 C30 C25 -178.9(3) . . . . ?
C28 C27 C31 C33 -55.2(5) . . . . ?
C26 C27 C31 C33 126.7(4) . . . . ?
C28 C27 C31 C32 -179.9(4) . . . . ?
C26 C27 C31 C32 2.1(6) . . . . ?
C28 C27 C31 C34 62.6(5) . . . . ?
C26 C27 C31 C34 -115.4(4) . . . . ?
C54 N41 C42 C43 92.0(4) . . . . ?
Ba1 N41 C42 C43 -79.4(3) . . . . ?
C54 N41 C42 C47 -92.4(4) . . . . ?
Ba1 N41 C42 C47 96.2(3) . . . . ?
C47 C42 C43 C44 2.1(5) . . . . ?
N41 C42 C43 C44 177.5(3) . . . . ?
C47 C42 C43 C48 178.7(4) . . . . ?
N41 C42 C43 C48 -5.9(5) . . . . ?
C42 C43 C44 C45 -0.3(6) . . . . ?
C48 C43 C44 C45 -176.9(4) . . . . ?
C43 C44 C45 C46 -1.3(7) . . . . ?
C44 C45 C46 C47 1.1(7) . . . . ?
C45 C46 C47 C42 0.6(7) . . . . ?
C45 C46 C47 C51 -179.6(4) . . . . ?
C43 C42 C47 C46 -2.2(6) . . . . ?
N41 C42 C47 C46 -177.8(3) . . . . ?
C43 C42 C47 C51 177.9(4) . . . . ?
N41 C42 C47 C51 2.4(5) . . . . ?
C44 C43 C48 C49 -36.7(6) . . . . ?
C42 C43 C48 C49 146.8(4) . . . . ?
C44 C43 C48 C50 84.9(5) . . . . ?
C42 C43 C48 C50 -91.6(5) . . . . ?
C46 C47 C51 C52 35.0(6) . . . . ?
C42 C47 C51 C52 -145.2(4) . . . . ?
C46 C47 C51 C53 -88.4(5) . . . . ?
C42 C47 C51 C53 91.4(5) . . . . ?
C42 N41 C54 C55 171.2(3) . . . . ?
Ba1 N41 C54 C55 -18.5(5) . . . . ?
N41 C54 C55 C56 169.8(3) . . . . ?
N41 C54 C55 C60 -17.2(6) . . . . ?
C60 C55 C56 C57 0.5(5) . . . . ?
C54 C55 C56 C57 174.0(3) . . . . ?
C55 C56 C57 C58 -3.5(6) . . . . ?
C55 C56 C57 C61 174.5(4) . . . . ?
C56 C57 C58 C59 2.1(5) . . . . ?
C61 C57 C58 C59 -175.9(4) . . . . ?
C57 C58 C59 C60 2.3(5) . . . . ?
C57 C58 C59 C29 -174.9(4) . . . . ?
C28 C29 C59 C58 5.4(7) . . . . ?
C30 C29 C59 C58 179.6(4) . . . . ?
C28 C29 C59 C60 -172.2(4) . . . . ?
C30 C29 C59 C60 2.1(3) . . . . ?
C30 N6 C60 C55 -172.4(3) . . . . ?
Ba1 N6 C60 C55 39.0(4) . . . . ?
C30 N6 C60 C59 2.4(4) . . . . ?
Ba1 N6 C60 C59 -146.3(2) . . . . ?
C56 C55 C60 N6 178.4(3) . . . . ?
C54 C55 C60 N6 5.5(6) . . . . ?
C56 C55 C60 C59 3.9(5) . . . . ?
C54 C55 C60 C59 -169.0(3) . . . . ?
C58 C59 C60 N6 179.3(3) . . . . ?
C29 C59 C60 N6 -2.9(4) . . . . ?
C58 C59 C60 C55 -5.3(5) . . . . ?
C29 C59 C60 C55 172.5(3) . . . . ?
C56 C57 C61 C63B 56.1(9) . . . . ?
C58 C57 C61 C63B -126.0(9) . . . . ?
C56 C57 C61 C64A -105.3(7) . . . . ?
C58 C57 C61 C64A 72.6(7) . . . . ?
C56 C57 C61 C62A 132.6(5) . . . . ?
C58 C57 C61 C62A -49.5(6) . . . . ?
C56 C57 C61 C63A 16.8(7) . . . . ?
C58 C57 C61 C63A -165.3(6) . . . . ?
C56 C57 C61 C64B -65.8(8) . . . . ?
C58 C57 C61 C64B 112.1(8) . . . . ?
C56 C57 C61 C62B 179.9(7) . . . . ?
C58 C57 C61 C62B -2.2(9) . . . . ?
C84A O81A C82A C83A -73.3(13) . . . . ?
Ba1 O81A C82A C83A 136.3(9) . . . . ?
C82A O81A C84A C85A 163.9(11) . . . . ?
Ba1 O81A C84A C85A -48.3(12) . . . . ?
C84B O81B C82B C83B -170.8(15) . . . . ?
Ba1 O81B C82B C83B 39.0(19) . . . . ?
C82B O81B C84B C85B 71(2) . . . . ?
Ba1 O81B C84B C85B -132.2(16) . . . . ?

#------------------------------------------------------------------------------#
#                                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_PC2099x2
_database_code_depnum_ccdc_archive 'CCDC 2004124'
loop_
_audit_author_name
_audit_author_address
'Marie Cordier'
;Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2020-05-15 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_PC2099x2            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note
RESPONSE: Reflections are missing because of the size of the unit cell. These reflections are close to the beamstop.
;
# Added during the CSD deposition process: Friday 15 May 2020 10:05 AM
# end Validation Reply Form


#------------------------------------------------------------------------------#
# Date of experiment: 22 novembre 2019                                         #
#------------------------------------------------------------------------------#


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C62 H78 Ca I N3 O'
_chemical_formula_sum            'C62 H78 Ca I N3 O'
_chemical_formula_weight         1048.25
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration rm/ad/rmad/syn/unk/.

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


_space_group_crystal_system      tetragonal
_space_group_name_H-M_alt        'I -4'
_space_group_name_Hall           'I -4'
_space_group_IT_number           82
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   27.1903(5)
_cell_length_b                   27.1903
_cell_length_c                   15.5907(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11526.4(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9875
_cell_measurement_theta_min      2.5994
_cell_measurement_theta_max      27.4976
_cell_measurement_wavelength     0.71073


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

_diffrn_orient_matrix_UB_11      -0.0225802
_diffrn_orient_matrix_UB_21      0.0222409
_diffrn_orient_matrix_UB_31      0.0186570
_diffrn_orient_matrix_UB_12      -0.0114599
_diffrn_orient_matrix_UB_22      0.0148875
_diffrn_orient_matrix_UB_32      -0.0316170
_diffrn_orient_matrix_UB_13      -0.0465168
_diffrn_orient_matrix_UB_23      -0.0439931
_diffrn_orient_matrix_UB_33      -0.0038545


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

_exptl_crystal_description       stick
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             4416
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.685
_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  0.728
_exptl_absorpt_correction_T_max  0.960

#------------------------------------------------------------------------------#
#                               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  0.0445
_diffrn_reflns_av_uneti/neti     0.0507
_diffrn_reflns_number            41959
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.001
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             13207
_reflns_number_gt                11796
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.927
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.997

_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    
'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
_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)+(0.0397P)²+6.3586P] 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         13207
_refine_ls_number_parameters     645
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0855
_refine_ls_wR_factor_gt          0.0808
_refine_ls_goodness_of_fit_ref   1.008
_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         0.419
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.028(15)

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
I1 I 0.29975(2) 0.19102(2) 0.67506(2) 0.03519(8) Uani 1 1 d . . . . .
Ca1 Ca 0.22007(3) 0.11923(3) 0.71118(5) 0.01994(14) Uani 1 1 d . . . . .
O1 O 0.22097(12) 0.06571(11) 0.59164(18) 0.0332(7) Uani 1 1 d . . . . .
N1 N 0.14523(10) 0.16345(11) 0.66322(19) 0.0205(6) Uani 1 1 d . . . . .
N2 N 0.19078(10) 0.14903(10) 0.84067(19) 0.0186(6) Uani 1 1 d . . . . .
N3 N 0.25203(11) 0.05687(10) 0.8121(2) 0.0211(6) Uani 1 1 d . . . . .
C1 C 0.1534(2) 0.26703(19) 0.5095(3) 0.0489(12) Uani 1 1 d . . . . .
H1A H 0.176888 0.293870 0.518677 0.073 Uiso 1 1 calc R U . . .
H1B H 0.128407 0.267674 0.554734 0.073 Uiso 1 1 calc R U . . .
H1C H 0.137531 0.271095 0.453504 0.073 Uiso 1 1 calc R U . . .
C2 C 0.18053(16) 0.21793(17) 0.5119(3) 0.0333(9) Uani 1 1 d . . . . .
H2 H 0.198033 0.215426 0.568110 0.040 Uiso 1 1 calc R U . . .
C3 C 0.21930(19) 0.2179(2) 0.4402(3) 0.0460(12) Uani 1 1 d . . . . .
H3A H 0.203363 0.224933 0.385188 0.069 Uiso 1 1 calc R U . . .
H3B H 0.235207 0.185613 0.437623 0.069 Uiso 1 1 calc R U . . .
H3C H 0.244057 0.243201 0.452155 0.069 Uiso 1 1 calc R U . . .
C4 C 0.14462(14) 0.17533(15) 0.5056(2) 0.0265(8) Uani 1 1 d . . . . .
C5 C 0.12702(16) 0.15980(18) 0.4263(3) 0.0332(9) Uani 1 1 d . . . . .
H5 H 0.138600 0.175475 0.375712 0.040 Uiso 1 1 calc R U . . .
C6 C 0.09294(16) 0.12193(18) 0.4192(3) 0.0362(10) Uani 1 1 d . . . . .
H6 H 0.082033 0.111343 0.364343 0.043 Uiso 1 1 calc R U . . .
C7 C 0.07503(16) 0.09980(16) 0.4926(3) 0.0347(10) Uani 1 1 d . . . . .
H7 H 0.051484 0.074152 0.487633 0.042 Uiso 1 1 calc R U . . .
C8 C 0.09071(14) 0.11424(15) 0.5734(3) 0.0271(8) Uani 1 1 d . . . . .
C9 C 0.12632(14) 0.15157(14) 0.5790(2) 0.0219(7) Uani 1 1 d . . . . .
C10 C 0.06707(16) 0.09290(16) 0.6541(3) 0.0331(9) Uani 1 1 d . . . . .
H10 H 0.090800 0.096870 0.702650 0.040 Uiso 1 1 calc R U . . .
C11 C 0.02060(17) 0.1224(2) 0.6755(4) 0.0479(11) Uani 1 1 d . . . . .
H11A H 0.029840 0.155643 0.693483 0.072 Uiso 1 1 calc R U . . .
H11B H 0.002733 0.106048 0.722122 0.072 Uiso 1 1 calc R U . . .
H11C H -0.000491 0.124230 0.624658 0.072 Uiso 1 1 calc R U . . .
C12 C 0.0546(2) 0.03840(19) 0.6461(4) 0.0500(13) Uani 1 1 d . . . . .
H12A H 0.042772 0.026049 0.701405 0.075 Uiso 1 1 calc R U . . .
H12B H 0.084055 0.020115 0.628979 0.075 Uiso 1 1 calc R U . . .
H12C H 0.028901 0.034037 0.602627 0.075 Uiso 1 1 calc R U . . .
C13 C 0.12489(13) 0.19998(13) 0.7024(2) 0.0209(7) Uani 1 1 d . . . . .
H13 H 0.100939 0.217930 0.670916 0.025 Uiso 1 1 calc R U . . .
C14 C 0.13449(13) 0.21652(13) 0.7884(2) 0.0186(7) Uani 1 1 d . . . . .
C15 C 0.11007(13) 0.25965(13) 0.8145(2) 0.0219(7) Uani 1 1 d . . . . .
H15 H 0.089888 0.276178 0.773976 0.026 Uiso 1 1 calc R U . . .
C16 C 0.11395(13) 0.27939(13) 0.8968(2) 0.0214(7) Uani 1 1 d . . . . .
C17 C 0.14205(14) 0.25382(13) 0.9575(2) 0.0213(7) Uani 1 1 d . . . . .
H17 H 0.144650 0.266053 1.014443 0.026 Uiso 1 1 calc R U . . .
C18 C 0.16611(13) 0.21067(13) 0.9349(2) 0.0181(7) Uani 1 1 d . . . . .
C19 C 0.16354(12) 0.19144(12) 0.8500(2) 0.0178(7) Uani 1 1 d . . . . .
C20 C 0.08830(15) 0.32759(14) 0.9229(3) 0.0292(9) Uani 1 1 d . . . . .
C21 C 0.1278(2) 0.36569(17) 0.9440(4) 0.0488(13) Uani 1 1 d . . . . .
H21A H 0.112136 0.396317 0.962653 0.073 Uiso 1 1 calc R U . . .
H21B H 0.147795 0.372038 0.892824 0.073 Uiso 1 1 calc R U . . .
H21C H 0.148937 0.353148 0.990019 0.073 Uiso 1 1 calc R U . . .
C22 C 0.0581(2) 0.3196(2) 1.0025(5) 0.0672(19) Uani 1 1 d . . . . .
H22A H 0.079481 0.308556 1.049292 0.101 Uiso 1 1 calc R U . . .
H22B H 0.032978 0.294530 0.991323 0.101 Uiso 1 1 calc R U . . .
H22C H 0.042051 0.350496 1.018877 0.101 Uiso 1 1 calc R U . . .
C23 C 0.0561(3) 0.3478(2) 0.8501(4) 0.074(2) Uani 1 1 d . . . . .
H23A H 0.032723 0.322508 0.831801 0.111 Uiso 1 1 calc R U . . .
H23B H 0.077036 0.357132 0.801514 0.111 Uiso 1 1 calc R U . . .
H23C H 0.038101 0.376766 0.870456 0.111 Uiso 1 1 calc R U . . .
C24 C 0.21093(13) 0.14048(13) 0.9204(2) 0.0193(7) Uani 1 1 d . . . . .
C25 C 0.24226(14) 0.10219(13) 0.9472(2) 0.0221(7) Uani 1 1 d . . . . .
C26 C 0.25696(14) 0.10108(13) 1.0331(2) 0.0231(7) Uani 1 1 d . . . . .
H26 H 0.277962 0.075111 1.050984 0.028 Uiso 1 1 calc R U . . .
C27 C 0.24270(15) 0.13579(14) 1.0942(2) 0.0234(8) Uani 1 1 d . . . . .
C28 C 0.21234(14) 0.17457(14) 1.0664(2) 0.0214(7) Uani 1 1 d . . . . .
H28 H 0.202478 0.199358 1.105782 0.026 Uiso 1 1 calc R U . . .
C29 C 0.19676(13) 0.17668(13) 0.9818(2) 0.0188(7) Uani 1 1 d . . . . .
C30 C 0.25784(15) 0.13245(15) 1.1893(3) 0.0293(9) Uani 1 1 d . . . . .
C31 C 0.2882(2) 0.08650(19) 1.2082(3) 0.0486(13) Uani 1 1 d . . . . .
H31A H 0.318922 0.087708 1.175474 0.073 Uiso 1 1 calc R U . . .
H31B H 0.269436 0.057217 1.191605 0.073 Uiso 1 1 calc R U . . .
H31C H 0.295646 0.085058 1.269640 0.073 Uiso 1 1 calc R U . . .
C32 C 0.28756(19) 0.17798(18) 1.2139(3) 0.0398(11) Uani 1 1 d . . . . .
H32A H 0.297866 0.175420 1.273933 0.060 Uiso 1 1 calc R U . . .
H32B H 0.267207 0.207411 1.206371 0.060 Uiso 1 1 calc R U . . .
H32C H 0.316675 0.180313 1.177044 0.060 Uiso 1 1 calc R U . . .
C33 C 0.2111(2) 0.1303(2) 1.2440(3) 0.0447(12) Uani 1 1 d . . . . .
H33A H 0.220112 0.125474 1.304319 0.067 Uiso 1 1 calc R U . . .
H33B H 0.190535 0.102857 1.224821 0.067 Uiso 1 1 calc R U . . .
H33C H 0.192899 0.161183 1.237945 0.067 Uiso 1 1 calc R U . . .
C34 C 0.25859(13) 0.06213(13) 0.8935(2) 0.0217(7) Uani 1 1 d . . . . .
H34 H 0.276277 0.036611 0.921508 0.026 Uiso 1 1 calc R U . . .
C35 C 0.26844(15) 0.01065(14) 0.7762(2) 0.0254(8) Uani 1 1 d . . . . .
C36 C 0.23875(16) -0.03149(14) 0.7884(3) 0.0284(8) Uani 1 1 d . . . . .
C37 C 0.2550(2) -0.07489(17) 0.7497(3) 0.0411(11) Uani 1 1 d . . . . .
H37 H 0.236194 -0.104077 0.756550 0.049 Uiso 1 1 calc R U . . .
C38 C 0.2976(2) -0.07651(19) 0.7018(3) 0.0491(13) Uani 1 1 d . . . . .
H38 H 0.307377 -0.106332 0.674983 0.059 Uiso 1 1 calc R U . . .
C39 C 0.3257(2) -0.03534(19) 0.6928(3) 0.0480(13) Uani 1 1 d . . . . .
H39 H 0.355164 -0.037029 0.660308 0.058 Uiso 1 1 calc R U . . .
C40 C 0.31206(17) 0.00950(17) 0.7304(3) 0.0362(10) Uani 1 1 d . . . . .
C41 C 0.3461(2) 0.0529(2) 0.7274(4) 0.0576(16) Uani 1 1 d . . . . .
H41 H 0.325265 0.083043 0.732700 0.069 Uiso 1 1 calc R U . . .
C42 C 0.3809(3) 0.0523(3) 0.8052(6) 0.089(3) Uani 1 1 d . . . . .
H42A H 0.361643 0.047648 0.857782 0.133 Uiso 1 1 calc R U . . .
H42B H 0.398674 0.083558 0.808356 0.133 Uiso 1 1 calc R U . . .
H42C H 0.404423 0.025222 0.799130 0.133 Uiso 1 1 calc R U . . .
C43 C 0.3758(3) 0.0583(3) 0.6462(6) 0.102(3) Uani 1 1 d . . . . .
H43A H 0.397880 0.030067 0.639984 0.153 Uiso 1 1 calc R U . . .
H43B H 0.395228 0.088639 0.648946 0.153 Uiso 1 1 calc R U . . .
H43C H 0.353543 0.059805 0.596770 0.153 Uiso 1 1 calc R U . . .
C44 C 0.19238(16) -0.02980(15) 0.8437(3) 0.0325(9) Uani 1 1 d . . . . .
H44 H 0.201254 -0.012315 0.897976 0.039 Uiso 1 1 calc R U . . .
C45 C 0.15116(17) -0.00053(18) 0.8017(3) 0.0430(11) Uani 1 1 d . . . . .
H45A H 0.161748 0.033622 0.793774 0.065 Uiso 1 1 calc R U . . .
H45B H 0.121944 -0.001334 0.838504 0.065 Uiso 1 1 calc R U . . .
H45C H 0.143252 -0.015029 0.745849 0.065 Uiso 1 1 calc R U . . .
C46 C 0.1732(2) -0.08082(17) 0.8692(4) 0.0474(12) Uani 1 1 d . . . . .
H46A H 0.159015 -0.097038 0.818815 0.071 Uiso 1 1 calc R U . . .
H46B H 0.147968 -0.077334 0.913600 0.071 Uiso 1 1 calc R U . . .
H46C H 0.200472 -0.100687 0.891398 0.071 Uiso 1 1 calc R U . . .
C47 C 0.2428(3) 0.0804(2) 0.5119(4) 0.072(2) Uani 1 1 d . . . . .
H47A H 0.277377 0.090550 0.521576 0.086 Uiso 1 1 calc R U . . .
H47B H 0.224719 0.108880 0.487944 0.086 Uiso 1 1 calc R U . . .
C48 C 0.2413(4) 0.0401(3) 0.4523(5) 0.105(4) Uani 1 1 d . . . . .
H48A H 0.274054 0.034624 0.426239 0.126 Uiso 1 1 calc R U . . .
H48B H 0.217259 0.046618 0.405996 0.126 Uiso 1 1 calc R U . . .
C49 C 0.2260(2) -0.0038(2) 0.5041(4) 0.0558(14) Uani 1 1 d . . . . .
H49A H 0.204539 -0.025902 0.470159 0.067 Uiso 1 1 calc R U . . .
H49B H 0.254976 -0.022563 0.524167 0.067 Uiso 1 1 calc R U . . .
C50 C 0.1989(2) 0.01762(19) 0.5769(3) 0.0463(12) Uani 1 1 d . . . . .
H50A H 0.163553 0.020979 0.562931 0.056 Uiso 1 1 calc R U . . .
H50B H 0.202255 -0.003370 0.628470 0.056 Uiso 1 1 calc R U . . .
C51 C 0.05758(17) 0.10855(19) 0.9014(3) 0.0406(11) Uani 1 1 d . . . . .
H51 H 0.091556 0.101174 0.895440 0.049 Uiso 1 1 calc R U . . .
C52 C 0.04254(16) 0.15642(17) 0.9108(3) 0.0360(10) Uani 1 1 d . . . . .
H52 H 0.066202 0.182115 0.912006 0.043 Uiso 1 1 calc R U . . .
C53 C -0.00677(17) 0.16740(17) 0.9184(3) 0.0384(10) Uani 1 1 d . . . . .
H53 H -0.016977 0.200677 0.923609 0.046 Uiso 1 1 calc R U . . .
C54 C -0.04138(18) 0.13022(19) 0.9185(3) 0.0443(11) Uani 1 1 d . . . . .
H54 H -0.075290 0.137816 0.924908 0.053 Uiso 1 1 calc R U . . .
C55 C -0.02652(19) 0.08214(18) 0.9094(3) 0.0443(11) Uani 1 1 d . . . . .
H55 H -0.050215 0.056467 0.908911 0.053 Uiso 1 1 calc R U . . .
C56 C 0.0233(2) 0.07108(18) 0.9008(4) 0.0458(12) Uani 1 1 d . . . . .
H56 H 0.033578 0.037897 0.894507 0.055 Uiso 1 1 calc R U . . .
C57A C 0.5568(6) 0.8549(5) 0.0885(10) 0.114(6) Uani 0.579(14) 1 d G U P A 1
H57A H 0.563138 0.820984 0.098003 0.137 Uiso 0.579(14) 1 calc R U P A 1
C58A C 0.5900(5) 0.8831(6) 0.0416(9) 0.117(6) Uani 0.579(14) 1 d G U P A 1
H58A H 0.618911 0.868384 0.019061 0.141 Uiso 0.579(14) 1 calc R U P A 1
C59A C 0.5807(7) 0.9327(6) 0.0277(13) 0.210(14) Uani 0.579(14) 1 d G U P A 1
H59A H 0.603377 0.951958 -0.004372 0.252 Uiso 0.579(14) 1 calc R U P A 1
C60A C 0.5384(8) 0.9542(5) 0.0607(16) 0.27(2) Uani 0.579(14) 1 d G U P A 1
H60A H 0.532070 0.988131 0.051137 0.323 Uiso 0.579(14) 1 calc R U P A 1
C61A C 0.5052(6) 0.9260(7) 0.1075(14) 0.198(13) Uani 0.579(14) 1 d G U P A 1
H61A H 0.476297 0.940732 0.130080 0.238 Uiso 0.579(14) 1 calc R U P A 1
C62A C 0.5145(5) 0.8764(7) 0.1215(11) 0.131(7) Uani 0.579(14) 1 d G U P A 1
H62A H 0.491830 0.857159 0.153514 0.157 Uiso 0.579(14) 1 calc R U P A 1
C57B C 0.5754(8) 0.9365(7) 0.1422(15) 0.131(11) Uani 0.421(14) 1 d G U P A 2
H57B H 0.597481 0.961201 0.161398 0.158 Uiso 0.421(14) 1 calc R U P A 2
C58B C 0.5295(8) 0.9315(7) 0.1806(13) 0.138(11) Uani 0.421(14) 1 d G U P A 2
H58B H 0.520263 0.952903 0.226061 0.166 Uiso 0.421(14) 1 calc R U P A 2
C59B C 0.4972(7) 0.8954(9) 0.1525(15) 0.134(11) Uani 0.421(14) 1 d G U P A 2
H59B H 0.465839 0.891994 0.178801 0.161 Uiso 0.421(14) 1 calc R U P A 2
C60B C 0.5107(9) 0.8641(8) 0.0861(16) 0.184(18) Uani 0.421(14) 1 d G U P A 2
H60B H 0.488633 0.839381 0.066876 0.221 Uiso 0.421(14) 1 calc R U P A 2
C61B C 0.5566(10) 0.8690(8) 0.0477(13) 0.145(12) Uani 0.421(14) 1 d G U P A 2
H61B H 0.565851 0.847678 0.002211 0.173 Uiso 0.421(14) 1 calc R U P A 2
C62B C 0.5889(7) 0.9052(9) 0.0757(14) 0.173(15) Uani 0.421(14) 1 d G U P A 2
H62B H 0.620276 0.908588 0.049471 0.207 Uiso 0.421(14) 1 calc R U P A 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
I1 Ca1 2.9702(8) . ?
Ca1 N2 2.317(3) . ?
Ca1 O1 2.365(3) . ?
Ca1 N3 2.471(3) . ?
Ca1 N1 2.479(3) . ?
O1 C47 1.435(6) . ?
O1 C50 1.457(5) . ?
N1 C13 1.290(5) . ?
N1 C9 1.446(5) . ?
N2 C24 1.377(5) . ?
N2 C19 1.378(4) . ?
N3 C34 1.290(5) . ?
N3 C35 1.446(5) . ?
C1 C2 1.526(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C4 1.518(6) . ?
C2 C3 1.536(6) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.391(6) . ?
C4 C9 1.406(6) . ?
C5 C6 1.390(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.381(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.406(5) . ?
C8 C10 1.528(6) . ?
C10 C12 1.525(6) . ?
C10 C11 1.533(7) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.439(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.408(5) . ?
C14 C19 1.418(5) . ?
C15 C16 1.395(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.401(5) . ?
C16 C20 1.539(5) . ?
C17 C18 1.389(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.425(5) . ?
C18 C29 1.443(5) . ?
C20 C22 1.505(7) . ?
C20 C21 1.529(6) . ?
C20 C23 1.535(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.409(5) . ?
C24 C29 1.426(5) . ?
C25 C26 1.397(5) . ?
C25 C34 1.444(5) . ?
C26 C27 1.396(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.407(5) . ?
C27 C30 1.542(5) . ?
C28 C29 1.387(5) . ?
C28 H28 0.9500 . ?
C30 C31 1.526(6) . ?
C30 C32 1.527(6) . ?
C30 C33 1.530(7) . ?
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 H34 0.9500 . ?
C35 C40 1.385(6) . ?
C35 C36 1.414(6) . ?
C36 C37 1.397(6) . ?
C36 C44 1.528(6) . ?
C37 C38 1.379(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.362(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.403(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.501(8) . ?
C41 C43 1.509(9) . ?
C41 C42 1.538(11) . ?
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 . ?
C44 C45 1.523(6) . ?
C44 C46 1.534(6) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.439(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.500(9) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.473(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.372(7) . ?
C51 C56 1.381(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.378(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.381(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.376(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.393(7) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57A C58A 1.3900 . ?
C57A C62A 1.3900 . ?
C57A H57A 0.9500 . ?
C58A C59A 1.3900 . ?
C58A H58A 0.9500 . ?
C59A C60A 1.3900 . ?
C59A H59A 0.9500 . ?
C60A C61A 1.3900 . ?
C60A H60A 0.9500 . ?
C61A C62A 1.3900 . ?
C61A H61A 0.9500 . ?
C62A H62A 0.9500 . ?
C57B C58B 1.3900 . ?
C57B C62B 1.3900 . ?
C57B H57B 0.9500 . ?
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 . ?

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
N2 Ca1 O1 154.91(11) . . ?
N2 Ca1 N3 78.80(10) . . ?
O1 Ca1 N3 94.36(10) . . ?
N2 Ca1 N1 79.11(10) . . ?
O1 Ca1 N1 93.97(11) . . ?
N3 Ca1 N1 144.44(10) . . ?
N2 Ca1 I1 100.72(7) . . ?
O1 Ca1 I1 104.33(8) . . ?
N3 Ca1 I1 108.37(7) . . ?
N1 Ca1 I1 102.87(7) . . ?
C47 O1 C50 106.5(4) . . ?
C47 O1 Ca1 121.0(3) . . ?
C50 O1 Ca1 132.2(3) . . ?
C13 N1 C9 116.7(3) . . ?
C13 N1 Ca1 125.6(2) . . ?
C9 N1 Ca1 117.2(2) . . ?
C24 N2 C19 105.1(3) . . ?
C24 N2 Ca1 126.2(2) . . ?
C19 N2 Ca1 124.7(2) . . ?
C34 N3 C35 115.7(3) . . ?
C34 N3 Ca1 126.8(2) . . ?
C35 N3 Ca1 117.3(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 C1 110.8(4) . . ?
C4 C2 C3 113.2(4) . . ?
C1 C2 C3 108.3(4) . . ?
C4 C2 H2 108.1 . . ?
C1 C2 H2 108.1 . . ?
C3 C2 H2 108.1 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C9 117.6(4) . . ?
C5 C4 C2 120.7(4) . . ?
C9 C4 C2 121.7(3) . . ?
C6 C5 C4 121.7(4) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C7 C6 C5 119.5(4) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C6 C7 C8 121.4(4) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C7 C8 C9 118.3(4) . . ?
C7 C8 C10 120.8(4) . . ?
C9 C8 C10 120.8(3) . . ?
C8 C9 C4 121.6(3) . . ?
C8 C9 N1 117.6(3) . . ?
C4 C9 N1 120.7(3) . . ?
C12 C10 C8 113.2(4) . . ?
C12 C10 C11 110.0(4) . . ?
C8 C10 C11 109.1(4) . . ?
C12 C10 H10 108.1 . . ?
C8 C10 H10 108.1 . . ?
C11 C10 H10 108.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 127.1(3) . . ?
N1 C13 H13 116.4 . . ?
C14 C13 H13 116.4 . . ?
C15 C14 C19 117.9(3) . . ?
C15 C14 C13 116.4(3) . . ?
C19 C14 C13 125.6(3) . . ?
C16 C15 C14 123.4(3) . . ?
C16 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
C15 C16 C17 118.2(3) . . ?
C15 C16 C20 122.4(3) . . ?
C17 C16 C20 119.4(3) . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 121.5(3) . . ?
C17 C18 C29 133.2(3) . . ?
C19 C18 C29 105.3(3) . . ?
N2 C19 C14 129.1(3) . . ?
N2 C19 C18 112.2(3) . . ?
C14 C19 C18 118.7(3) . . ?
C22 C20 C21 107.7(4) . . ?
C22 C20 C23 110.5(5) . . ?
C21 C20 C23 108.5(5) . . ?
C22 C20 C16 110.0(4) . . ?
C21 C20 C16 108.4(3) . . ?
C23 C20 C16 111.6(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 C25 129.3(3) . . ?
N2 C24 C29 112.4(3) . . ?
C25 C24 C29 118.3(3) . . ?
C26 C25 C24 118.3(3) . . ?
C26 C25 C34 116.8(3) . . ?
C24 C25 C34 124.8(3) . . ?
C27 C26 C25 124.0(3) . . ?
C27 C26 H26 118.0 . . ?
C25 C26 H26 118.0 . . ?
C26 C27 C28 117.4(3) . . ?
C26 C27 C30 122.8(3) . . ?
C28 C27 C30 119.7(3) . . ?
C29 C28 C27 120.2(3) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C24 121.8(3) . . ?
C28 C29 C18 133.2(3) . . ?
C24 C29 C18 105.0(3) . . ?
C31 C30 C32 109.2(4) . . ?
C31 C30 C33 108.0(4) . . ?
C32 C30 C33 109.3(4) . . ?
C31 C30 C27 112.2(4) . . ?
C32 C30 C27 109.5(3) . . ?
C33 C30 C27 108.5(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C34 C25 127.7(3) . . ?
N3 C34 H34 116.2 . . ?
C25 C34 H34 116.2 . . ?
C40 C35 C36 122.7(4) . . ?
C40 C35 N3 118.9(4) . . ?
C36 C35 N3 118.4(3) . . ?
C37 C36 C35 116.5(4) . . ?
C37 C36 C44 122.0(4) . . ?
C35 C36 C44 121.5(3) . . ?
C38 C37 C36 121.8(5) . . ?
C38 C37 H37 119.1 . . ?
C36 C37 H37 119.1 . . ?
C39 C38 C37 120.0(4) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C40 121.6(5) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 H39 119.2 . . ?
C35 C40 C39 117.5(4) . . ?
C35 C40 C41 121.8(4) . . ?
C39 C40 C41 120.5(4) . . ?
C40 C41 C43 115.7(6) . . ?
C40 C41 C42 110.2(5) . . ?
C43 C41 C42 109.6(6) . . ?
C40 C41 H41 107.0 . . ?
C43 C41 H41 107.0 . . ?
C42 C41 H41 107.0 . . ?
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 . . ?
C45 C44 C36 112.3(4) . . ?
C45 C44 C46 109.5(4) . . ?
C36 C44 C46 113.5(4) . . ?
C45 C44 H44 107.0 . . ?
C36 C44 H44 107.0 . . ?
C46 C44 H44 107.0 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O1 C47 C48 109.5(5) . . ?
O1 C47 H47A 109.8 . . ?
C48 C47 H47A 109.8 . . ?
O1 C47 H47B 109.8 . . ?
C48 C47 H47B 109.8 . . ?
H47A C47 H47B 108.2 . . ?
C47 C48 C49 105.5(5) . . ?
C47 C48 H48A 110.6 . . ?
C49 C48 H48A 110.6 . . ?
C47 C48 H48B 110.6 . . ?
C49 C48 H48B 110.6 . . ?
H48A C48 H48B 108.8 . . ?
C50 C49 C48 103.8(5) . . ?
C50 C49 H49A 111.0 . . ?
C48 C49 H49A 111.0 . . ?
C50 C49 H49B 111.0 . . ?
C48 C49 H49B 111.0 . . ?
H49A C49 H49B 109.0 . . ?
O1 C50 C49 105.7(4) . . ?
O1 C50 H50A 110.6 . . ?
C49 C50 H50A 110.6 . . ?
O1 C50 H50B 110.6 . . ?
C49 C50 H50B 110.6 . . ?
H50A C50 H50B 108.7 . . ?
C52 C51 C56 119.9(4) . . ?
C52 C51 H51 120.0 . . ?
C56 C51 H51 120.0 . . ?
C51 C52 C53 120.3(4) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C52 C53 C54 120.3(4) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C55 C54 C53 119.7(4) . . ?
C55 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
C54 C55 C56 120.0(4) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C51 C56 C55 119.8(5) . . ?
C51 C56 H56 120.1 . . ?
C55 C56 H56 120.1 . . ?
C58A C57A C62A 120.0 . . ?
C58A C57A H57A 120.0 . . ?
C62A C57A H57A 120.0 . . ?
C57A C58A C59A 120.0 . . ?
C57A C58A H58A 120.0 . . ?
C59A C58A H58A 120.0 . . ?
C60A C59A C58A 120.0 . . ?
C60A C59A H59A 120.0 . . ?
C58A C59A H59A 120.0 . . ?
C59A C60A C61A 120.0 . . ?
C59A C60A H60A 120.0 . . ?
C61A C60A H60A 120.0 . . ?
C60A C61A C62A 120.0 . . ?
C60A C61A H61A 120.0 . . ?
C62A C61A H61A 120.0 . . ?
C61A C62A C57A 120.0 . . ?
C61A C62A H62A 120.0 . . ?
C57A C62A H62A 120.0 . . ?
C58B C57B C62B 120.0 . . ?
C58B C57B H57B 120.0 . . ?
C62B C57B H57B 120.0 . . ?
C57B C58B C59B 120.0 . . ?
C57B C58B H58B 120.0 . . ?
C59B 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 . . ?

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
C1 C2 C4 C5 82.6(5) . . . . ?
C3 C2 C4 C5 -39.3(6) . . . . ?
C1 C2 C4 C9 -94.6(5) . . . . ?
C3 C2 C4 C9 143.4(4) . . . . ?
C9 C4 C5 C6 -0.5(6) . . . . ?
C2 C4 C5 C6 -177.9(4) . . . . ?
C4 C5 C6 C7 1.6(7) . . . . ?
C5 C6 C7 C8 -0.6(7) . . . . ?
C6 C7 C8 C9 -1.3(6) . . . . ?
C6 C7 C8 C10 174.1(4) . . . . ?
C7 C8 C9 C4 2.4(6) . . . . ?
C10 C8 C9 C4 -173.1(4) . . . . ?
C7 C8 C9 N1 -175.1(4) . . . . ?
C10 C8 C9 N1 9.5(5) . . . . ?
C5 C4 C9 C8 -1.5(6) . . . . ?
C2 C4 C9 C8 175.9(4) . . . . ?
C5 C4 C9 N1 175.9(4) . . . . ?
C2 C4 C9 N1 -6.8(6) . . . . ?
C13 N1 C9 C8 -96.0(4) . . . . ?
Ca1 N1 C9 C8 91.6(3) . . . . ?
C13 N1 C9 C4 86.6(4) . . . . ?
Ca1 N1 C9 C4 -85.8(4) . . . . ?
C7 C8 C10 C12 38.2(6) . . . . ?
C9 C8 C10 C12 -146.5(4) . . . . ?
C7 C8 C10 C11 -84.7(5) . . . . ?
C9 C8 C10 C11 90.6(5) . . . . ?
C9 N1 C13 C14 175.0(3) . . . . ?
Ca1 N1 C13 C14 -13.4(5) . . . . ?
N1 C13 C14 C15 175.5(3) . . . . ?
N1 C13 C14 C19 -9.0(6) . . . . ?
C19 C14 C15 C16 1.6(5) . . . . ?
C13 C14 C15 C16 177.4(3) . . . . ?
C14 C15 C16 C17 -2.7(5) . . . . ?
C14 C15 C16 C20 177.8(3) . . . . ?
C15 C16 C17 C18 1.5(5) . . . . ?
C20 C16 C17 C18 -179.0(3) . . . . ?
C16 C17 C18 C19 0.7(5) . . . . ?
C16 C17 C18 C29 -179.6(4) . . . . ?
C24 N2 C19 C14 -179.0(4) . . . . ?
Ca1 N2 C19 C14 22.6(5) . . . . ?
C24 N2 C19 C18 0.4(4) . . . . ?
Ca1 N2 C19 C18 -158.0(2) . . . . ?
C15 C14 C19 N2 -179.9(3) . . . . ?
C13 C14 C19 N2 4.6(6) . . . . ?
C15 C14 C19 C18 0.7(5) . . . . ?
C13 C14 C19 C18 -174.8(3) . . . . ?
C17 C18 C19 N2 178.7(3) . . . . ?
C29 C18 C19 N2 -1.1(4) . . . . ?
C17 C18 C19 C14 -1.8(5) . . . . ?
C29 C18 C19 C14 178.4(3) . . . . ?
C15 C16 C20 C22 127.1(5) . . . . ?
C17 C16 C20 C22 -52.4(6) . . . . ?
C15 C16 C20 C21 -115.3(4) . . . . ?
C17 C16 C20 C21 65.1(5) . . . . ?
C15 C16 C20 C23 4.0(6) . . . . ?
C17 C16 C20 C23 -175.5(5) . . . . ?
C19 N2 C24 C25 -179.6(4) . . . . ?
Ca1 N2 C24 C25 -21.6(5) . . . . ?
C19 N2 C24 C29 0.5(4) . . . . ?
Ca1 N2 C24 C29 158.5(2) . . . . ?
N2 C24 C25 C26 -178.6(4) . . . . ?
C29 C24 C25 C26 1.3(5) . . . . ?
N2 C24 C25 C34 -1.9(6) . . . . ?
C29 C24 C25 C34 178.0(3) . . . . ?
C24 C25 C26 C27 -0.3(6) . . . . ?
C34 C25 C26 C27 -177.2(4) . . . . ?
C25 C26 C27 C28 -1.2(6) . . . . ?
C25 C26 C27 C30 177.5(4) . . . . ?
C26 C27 C28 C29 1.5(5) . . . . ?
C30 C27 C28 C29 -177.2(3) . . . . ?
C27 C28 C29 C24 -0.4(5) . . . . ?
C27 C28 C29 C18 179.7(4) . . . . ?
N2 C24 C29 C28 178.9(3) . . . . ?
C25 C24 C29 C28 -1.0(5) . . . . ?
N2 C24 C29 C18 -1.1(4) . . . . ?
C25 C24 C29 C18 178.9(3) . . . . ?
C17 C18 C29 C28 1.4(7) . . . . ?
C19 C18 C29 C28 -178.8(4) . . . . ?
C17 C18 C29 C24 -178.5(4) . . . . ?
C19 C18 C29 C24 1.3(4) . . . . ?
C26 C27 C30 C31 -1.9(6) . . . . ?
C28 C27 C30 C31 176.6(4) . . . . ?
C26 C27 C30 C32 119.6(4) . . . . ?
C28 C27 C30 C32 -61.9(5) . . . . ?
C26 C27 C30 C33 -121.2(4) . . . . ?
C28 C27 C30 C33 57.4(5) . . . . ?
C35 N3 C34 C25 -174.4(4) . . . . ?
Ca1 N3 C34 C25 10.2(6) . . . . ?
C26 C25 C34 N3 -175.7(4) . . . . ?
C24 C25 C34 N3 7.6(6) . . . . ?
C34 N3 C35 C40 -103.3(4) . . . . ?
Ca1 N3 C35 C40 72.5(4) . . . . ?
C34 N3 C35 C36 77.6(5) . . . . ?
Ca1 N3 C35 C36 -106.5(3) . . . . ?
C40 C35 C36 C37 -1.5(6) . . . . ?
N3 C35 C36 C37 177.5(4) . . . . ?
C40 C35 C36 C44 176.3(4) . . . . ?
N3 C35 C36 C44 -4.7(6) . . . . ?
C35 C36 C37 C38 -0.4(7) . . . . ?
C44 C36 C37 C38 -178.2(4) . . . . ?
C36 C37 C38 C39 1.5(8) . . . . ?
C37 C38 C39 C40 -0.9(8) . . . . ?
C36 C35 C40 C39 2.2(6) . . . . ?
N3 C35 C40 C39 -176.8(4) . . . . ?
C36 C35 C40 C41 -172.3(4) . . . . ?
N3 C35 C40 C41 8.7(6) . . . . ?
C38 C39 C40 C35 -0.9(7) . . . . ?
C38 C39 C40 C41 173.6(5) . . . . ?
C35 C40 C41 C43 -149.5(5) . . . . ?
C39 C40 C41 C43 36.2(7) . . . . ?
C35 C40 C41 C42 85.5(6) . . . . ?
C39 C40 C41 C42 -88.8(6) . . . . ?
C37 C36 C44 C45 -111.5(5) . . . . ?
C35 C36 C44 C45 70.8(5) . . . . ?
C37 C36 C44 C46 13.5(6) . . . . ?
C35 C36 C44 C46 -164.2(4) . . . . ?
C50 O1 C47 C48 -8.4(9) . . . . ?
Ca1 O1 C47 C48 176.2(6) . . . . ?
O1 C47 C48 C49 -10.5(11) . . . . ?
C47 C48 C49 C50 24.9(10) . . . . ?
C47 O1 C50 C49 24.3(6) . . . . ?
Ca1 O1 C50 C49 -161.0(3) . . . . ?
C48 C49 C50 O1 -30.1(7) . . . . ?
C56 C51 C52 C53 -0.8(8) . . . . ?
C51 C52 C53 C54 1.4(8) . . . . ?
C52 C53 C54 C55 -1.2(8) . . . . ?
C53 C54 C55 C56 0.6(8) . . . . ?
C52 C51 C56 C55 0.2(8) . . . . ?
C54 C55 C56 C51 0.0(8) . . . . ?
C62A C57A C58A C59A 0.0 . . . . ?
C57A C58A C59A C60A 0.0 . . . . ?
C58A C59A C60A C61A 0.0 . . . . ?
C59A C60A C61A C62A 0.0 . . . . ?
C60A C61A C62A C57A 0.0 . . . . ?
C58A C57A C62A C61A 0.0 . . . . ?
C62B C57B C58B C59B 0.0 . . . . ?
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 . . . . ?

#------------------------------------------------------------------------------#
#                                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_PC091
_database_code_depnum_ccdc_archive 'CCDC 2001224'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2020-05-05 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 09 juillet 2018                                          #
#------------------------------------------------------------------------------#


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C57 H85 Ca N3 O Si2'
_chemical_formula_sum            'C57 H85 Ca N3 O Si2'
_chemical_formula_weight         924.53
_chemical_compound_source        'synthesis as described'

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


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

_cell_length_a                   13.1266(12)
_cell_length_b                   22.5176(16)
_cell_length_c                   19.2806(17)
_cell_angle_alpha                90
_cell_angle_beta                 103.089(3)
_cell_angle_gamma                90
_cell_volume                     5550.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9876
_cell_measurement_theta_min      2.5464
_cell_measurement_theta_max      27.5104
_cell_measurement_wavelength     0.71073


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

_diffrn_orient_matrix_UB_11      0.0291911
_diffrn_orient_matrix_UB_21      -0.0713106
_diffrn_orient_matrix_UB_31      0.0129468
_diffrn_orient_matrix_UB_12      -0.0034538
_diffrn_orient_matrix_UB_22      0.0065315
_diffrn_orient_matrix_UB_32      0.0437626
_diffrn_orient_matrix_UB_13      -0.0433977
_diffrn_orient_matrix_UB_23      -0.0307633
_diffrn_orient_matrix_UB_33      0.0011664


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

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.050
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2016
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.195
_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  0.881
_exptl_absorpt_correction_T_max  1.000

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

# Software                   : BIS V6.2.1/2016-03-01                           #
# Number of scans            :  1                                              #
# Total length of scans  [*] :   352.00 (deg.)                                 #
# Total number of frames     :      352                                        #
#                                                                              #
# Option                     : shutterless mode                                #
#                                                                              #
#     Scan Time(s)  Width  DX (mm)  Frames  Theta  Omega    Phi    Chi   T(K)  #
#                                                                              #
#  1 Phi      60.0   1.00     34.0     352   0.27 270.94 360.00  23.00 150.00  #
#                                                                              #
#  Total exposition time :      5 h  52.0 min.                                 #
#..............................................................................#

_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           55.0
_diffrn_reflns_av_r_equivalents  0.1123
_diffrn_reflns_av_uneti/neti     0.0665
_diffrn_reflns_number            77787
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.109
_diffrn_reflns_theta_max         27.599
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.973
_reflns_number_total             12531
_reflns_number_gt                8688
_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       'Bruker APEX3 (Bruker, 2015)'
_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, 2020)'

#------------------------------------------------------------------------------#
#                            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)+(0.0586P)²+10.7427P] 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         12531
_refine_ls_number_parameters     587
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0659
_refine_ls_wR_factor_ref         0.1652
_refine_ls_wR_factor_gt          0.1434
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_restrained_S_all      0.973
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.363
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.067

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Ca1 Ca 0.73000(4) 0.46467(2) 0.72615(3) 0.01608(12) Uani 1 1 d . . . . .
Si1 Si 0.80152(7) 0.43174(4) 0.92263(5) 0.0290(2) Uani 1 1 d . . . . .
Si2 Si 0.81747(7) 0.32423(4) 0.82600(5) 0.0330(2) Uani 1 1 d . . . . .
O1 O 0.77735(16) 0.56806(9) 0.74971(11) 0.0310(5) Uani 1 1 d . . . . .
C2 C 0.7195(3) 0.62342(14) 0.7447(2) 0.0409(8) Uani 1 1 d . . . . .
H2A H 0.643619 0.615773 0.737936 0.049 Uiso 1 1 calc R U . . .
H2B H 0.731263 0.647745 0.704485 0.049 Uiso 1 1 calc R U . . .
C3 C 0.7614(3) 0.65393(15) 0.8139(2) 0.0431(8) Uani 1 1 d . . . . .
H3A H 0.728067 0.638691 0.851555 0.052 Uiso 1 1 calc R U . . .
H3B H 0.750606 0.697396 0.809462 0.052 Uiso 1 1 calc R U . . .
C4 C 0.8756(3) 0.63862(15) 0.8295(2) 0.0427(8) Uani 1 1 d . . . . .
H4A H 0.902289 0.630654 0.880863 0.051 Uiso 1 1 calc R U . . .
H4B H 0.916511 0.671552 0.815238 0.051 Uiso 1 1 calc R U . . .
C5 C 0.8833(3) 0.58331(16) 0.7859(2) 0.0430(9) Uani 1 1 d . . . . .
H5A H 0.926406 0.591256 0.750859 0.052 Uiso 1 1 calc R U . . .
H5B H 0.915720 0.550386 0.817252 0.052 Uiso 1 1 calc R U . . .
N6 N 0.65104(16) 0.39602(9) 0.63832(11) 0.0147(4) Uani 1 1 d . . . . .
C11 C 0.8160(2) 0.40564(13) 0.83602(15) 0.0262(6) Uani 1 1 d . . . . .
H11 H 0.891354 0.415101 0.839072 0.031 Uiso 1 1 calc R U . . .
C12 C 0.7906(3) 0.51495(15) 0.9269(2) 0.0407(8) Uani 1 1 d . . . . .
H12A H 0.857711 0.533029 0.924804 0.061 Uiso 1 1 calc R U . . .
H12B H 0.771985 0.526241 0.971544 0.061 Uiso 1 1 calc R U . . .
H12C H 0.736278 0.528895 0.886546 0.061 Uiso 1 1 calc R U . . .
C13 C 0.9172(3) 0.41656(17) 0.99896(19) 0.0484(9) Uani 1 1 d . . . . .
H13A H 0.929564 0.373657 1.003349 0.073 Uiso 1 1 calc R U . . .
H13B H 0.902568 0.431890 1.043273 0.073 Uiso 1 1 calc R U . . .
H13C H 0.979443 0.436257 0.989822 0.073 Uiso 1 1 calc R U . . .
C14 C 0.6826(3) 0.39986(16) 0.9479(2) 0.0486(9) Uani 1 1 d . . . . .
H14A H 0.620685 0.407848 0.909850 0.073 Uiso 1 1 calc R U . . .
H14B H 0.673836 0.418233 0.992207 0.073 Uiso 1 1 calc R U . . .
H14C H 0.691332 0.356874 0.954661 0.073 Uiso 1 1 calc R U . . .
C15 C 0.8891(3) 0.27975(17) 0.9055(2) 0.0542(11) Uani 1 1 d . . . . .
H15A H 0.960977 0.294465 0.920803 0.081 Uiso 1 1 calc R U . . .
H15B H 0.890357 0.237786 0.892176 0.081 Uiso 1 1 calc R U . . .
H15C H 0.853168 0.283955 0.944526 0.081 Uiso 1 1 calc R U . . .
C16 C 0.6817(3) 0.29175(16) 0.8047(2) 0.0500(10) Uani 1 1 d . . . . .
H16A H 0.643803 0.305201 0.840164 0.075 Uiso 1 1 calc R U . . .
H16B H 0.686261 0.248309 0.805699 0.075 Uiso 1 1 calc R U . . .
H16C H 0.644535 0.304852 0.757277 0.075 Uiso 1 1 calc R U . . .
C17 C 0.8860(3) 0.30051(15) 0.75499(19) 0.0455(9) Uani 1 1 d . . . . .
H17A H 0.848556 0.316302 0.708884 0.068 Uiso 1 1 calc R U . . .
H17B H 0.887486 0.257052 0.752763 0.068 Uiso 1 1 calc R U . . .
H17C H 0.957769 0.315816 0.766268 0.068 Uiso 1 1 calc R U . . .
N21 N 0.53332(16) 0.48312(9) 0.71264(11) 0.0161(4) Uani 1 1 d . . . . .
C22 C 0.49120(19) 0.54137(11) 0.72180(14) 0.0184(5) Uani 1 1 d . . . . .
C23 C 0.4700(2) 0.57878(12) 0.66196(15) 0.0233(6) Uani 1 1 d . . . . .
C24 C 0.4322(3) 0.63530(14) 0.66954(19) 0.0374(8) Uani 1 1 d . . . . .
H24 H 0.415917 0.661055 0.629532 0.045 Uiso 1 1 calc R U . . .
C25 C 0.4181(3) 0.65449(15) 0.7346(2) 0.0456(9) Uani 1 1 d . . . . .
H25 H 0.393658 0.693666 0.739181 0.055 Uiso 1 1 calc R U . . .
C26 C 0.4390(3) 0.61773(15) 0.79257(18) 0.0373(8) Uani 1 1 d . . . . .
H26 H 0.428477 0.631847 0.836841 0.045 Uiso 1 1 calc R U . . .
C27 C 0.4758(2) 0.55961(13) 0.78812(15) 0.0251(6) Uani 1 1 d . . . . .
C28 C 0.4858(2) 0.55790(13) 0.59038(15) 0.0271(6) Uani 1 1 d . . . . .
H28 H 0.536897 0.524287 0.599393 0.033 Uiso 1 1 calc R U . . .
C29 C 0.3839(3) 0.53409(17) 0.54491(18) 0.0458(9) Uani 1 1 d . . . . .
H29A H 0.329390 0.564521 0.540421 0.069 Uiso 1 1 calc R U . . .
H29B H 0.362569 0.498619 0.567480 0.069 Uiso 1 1 calc R U . . .
H29C H 0.393972 0.523783 0.497542 0.069 Uiso 1 1 calc R U . . .
C30 C 0.5311(3) 0.60594(16) 0.55024(18) 0.0407(8) Uani 1 1 d . . . . .
H30A H 0.479878 0.637932 0.536673 0.061 Uiso 1 1 calc R U . . .
H30B H 0.547514 0.588766 0.507346 0.061 Uiso 1 1 calc R U . . .
H30C H 0.595098 0.621950 0.580953 0.061 Uiso 1 1 calc R U . . .
C31 C 0.4974(2) 0.51863(14) 0.85214(15) 0.0274(6) Uani 1 1 d . . . . .
H31 H 0.554784 0.490961 0.846956 0.033 Uiso 1 1 calc R U . . .
C32 C 0.5334(3) 0.55172(17) 0.92284(17) 0.0403(8) Uani 1 1 d . . . . .
H32A H 0.588244 0.580221 0.918870 0.060 Uiso 1 1 calc R U . . .
H32B H 0.561115 0.523174 0.960806 0.060 Uiso 1 1 calc R U . . .
H32C H 0.474013 0.572932 0.934103 0.060 Uiso 1 1 calc R U . . .
C33 C 0.4019(3) 0.48101(18) 0.85605(18) 0.0445(9) Uani 1 1 d . . . . .
H33A H 0.344752 0.507028 0.862138 0.067 Uiso 1 1 calc R U . . .
H33B H 0.420044 0.453721 0.896566 0.067 Uiso 1 1 calc R U . . .
H33C H 0.379817 0.458166 0.811937 0.067 Uiso 1 1 calc R U . . .
C34 C 0.4626(2) 0.44278(11) 0.69481(13) 0.0166(5) Uani 1 1 d . . . . .
H34 H 0.393849 0.453215 0.698459 0.020 Uiso 1 1 calc R U . . .
C35 C 0.4762(2) 0.38347(11) 0.66989(13) 0.0170(5) Uani 1 1 d . . . . .
C36 C 0.56114(19) 0.36537(11) 0.64153(13) 0.0146(5) Uani 1 1 d . . . . .
C37 C 0.55562(19) 0.30900(11) 0.60774(13) 0.0146(5) Uani 1 1 d . . . . .
C38 C 0.4729(2) 0.27015(11) 0.60702(13) 0.0177(5) Uani 1 1 d . . . . .
H38 H 0.471786 0.232467 0.584686 0.021 Uiso 1 1 calc R U . . .
C39 C 0.3918(2) 0.28629(12) 0.63891(14) 0.0202(5) Uani 1 1 d . . . . .
C40 C 0.3938(2) 0.34313(12) 0.66735(14) 0.0198(5) Uani 1 1 d . . . . .
H40 H 0.336197 0.355377 0.686116 0.024 Uiso 1 1 calc R U . . .
C41 C 0.3040(2) 0.24244(13) 0.64458(17) 0.0278(6) Uani 1 1 d . . . . .
C42A C 0.3302(5) 0.1781(3) 0.6252(4) 0.0385(6) Uani 0.478(3) 1 d . . P A 1
H42A H 0.399746 0.167083 0.652993 0.058 Uiso 0.478(3) 1 calc R U P A 1
H42B H 0.278017 0.150621 0.636114 0.058 Uiso 0.478(3) 1 calc R U P A 1
H42C H 0.329293 0.175927 0.574308 0.058 Uiso 0.478(3) 1 calc R U P A 1
C43A C 0.2050(5) 0.2612(3) 0.6066(4) 0.0385(6) Uani 0.478(3) 1 d . . P A 1
H43A H 0.152318 0.231783 0.611988 0.058 Uiso 0.478(3) 1 calc R U P A 1
H43B H 0.188137 0.299564 0.625175 0.058 Uiso 0.478(3) 1 calc R U P A 1
H43C H 0.205504 0.265297 0.556053 0.058 Uiso 0.478(3) 1 calc R U P A 1
C44A C 0.3102(5) 0.2367(3) 0.7285(4) 0.0385(6) Uani 0.478(3) 1 d . . P A 1
H44A H 0.380393 0.223538 0.752798 0.058 Uiso 0.478(3) 1 calc R U P A 1
H44B H 0.295542 0.275369 0.747402 0.058 Uiso 0.478(3) 1 calc R U P A 1
H44C H 0.258458 0.207635 0.736497 0.058 Uiso 0.478(3) 1 calc R U P A 1
C42B C 0.2540(5) 0.2171(3) 0.5669(4) 0.0385(6) Uani 0.522(3) 1 d . . P A 2
H42D H 0.229736 0.250227 0.534357 0.058 Uiso 0.522(3) 1 calc R U P A 2
H42E H 0.306781 0.194291 0.549615 0.058 Uiso 0.522(3) 1 calc R U P A 2
H42F H 0.194675 0.191286 0.569079 0.058 Uiso 0.522(3) 1 calc R U P A 2
C43B C 0.2062(5) 0.2742(3) 0.6630(4) 0.0385(6) Uani 0.522(3) 1 d . . P A 2
H43D H 0.182961 0.306532 0.629039 0.058 Uiso 0.522(3) 1 calc R U P A 2
H43E H 0.149424 0.245421 0.659938 0.058 Uiso 0.522(3) 1 calc R U P A 2
H43F H 0.225655 0.290418 0.711343 0.058 Uiso 0.522(3) 1 calc R U P A 2
C44B C 0.3397(5) 0.1953(3) 0.6928(4) 0.0385(6) Uani 0.522(3) 1 d . . P A 2
H44D H 0.281245 0.168765 0.694494 0.058 Uiso 0.522(3) 1 calc R U P A 2
H44E H 0.394381 0.173088 0.676791 0.058 Uiso 0.522(3) 1 calc R U P A 2
H44F H 0.368314 0.211613 0.740345 0.058 Uiso 0.522(3) 1 calc R U P A 2
N51 N 0.86083(16) 0.46162(10) 0.64356(12) 0.0190(5) Uani 1 1 d . . . . .
C52 C 0.9464(2) 0.50418(12) 0.65185(15) 0.0217(6) Uani 1 1 d . . . . .
C53 C 1.0369(2) 0.49433(14) 0.70475(16) 0.0282(6) Uani 1 1 d . . . . .
C54 C 1.1193(2) 0.53453(15) 0.71081(18) 0.0375(8) Uani 1 1 d . . . . .
H54 H 1.181823 0.528216 0.746027 0.045 Uiso 1 1 calc R U . . .
C55 C 1.1117(3) 0.58326(16) 0.6666(2) 0.0422(9) Uani 1 1 d . . . . .
H55 H 1.168702 0.610040 0.671079 0.051 Uiso 1 1 calc R U . . .
C56 C 1.0208(3) 0.59283(14) 0.61587(19) 0.0374(8) Uani 1 1 d . . . . .
H56 H 1.015606 0.626802 0.586057 0.045 Uiso 1 1 calc R U . . .
C57 C 0.9358(2) 0.55378(13) 0.60714(16) 0.0270(6) Uani 1 1 d . . . . .
C58 C 1.0503(2) 0.44013(15) 0.75270(18) 0.0367(8) Uani 1 1 d . . . . .
H58 H 0.979382 0.422646 0.749435 0.044 Uiso 1 1 calc R U . . .
C59 C 1.1164(3) 0.39341(19) 0.7254(3) 0.0612(12) Uani 1 1 d . . . . .
H59A H 1.185258 0.410081 0.725117 0.092 Uiso 1 1 calc R U . . .
H59B H 1.081308 0.381678 0.676882 0.092 Uiso 1 1 calc R U . . .
H59C H 1.124848 0.358547 0.756573 0.092 Uiso 1 1 calc R U . . .
C60 C 1.0965(3) 0.4544(2) 0.8311(2) 0.0539(11) Uani 1 1 d . . . . .
H60A H 1.169343 0.467204 0.837002 0.081 Uiso 1 1 calc R U . . .
H60B H 1.093893 0.418897 0.860055 0.081 Uiso 1 1 calc R U . . .
H60C H 1.055906 0.486302 0.846593 0.081 Uiso 1 1 calc R U . . .
C61 C 0.8394(2) 0.56571(14) 0.54868(17) 0.0332(7) Uani 1 1 d . . . . .
H61 H 0.780973 0.540848 0.558274 0.040 Uiso 1 1 calc R U . . .
C62 C 0.8580(3) 0.5477(2) 0.4764(2) 0.0567(11) Uani 1 1 d . . . . .
H62A H 0.917163 0.570313 0.466764 0.085 Uiso 1 1 calc R U . . .
H62B H 0.795191 0.556196 0.439277 0.085 Uiso 1 1 calc R U . . .
H62C H 0.873653 0.505187 0.476539 0.085 Uiso 1 1 calc R U . . .
C63 C 0.8051(3) 0.63072(18) 0.5461(3) 0.0587(11) Uani 1 1 d . . . . .
H63A H 0.795167 0.642684 0.593026 0.088 Uiso 1 1 calc R U . . .
H63B H 0.739156 0.635438 0.510646 0.088 Uiso 1 1 calc R U . . .
H63C H 0.858980 0.655697 0.533096 0.088 Uiso 1 1 calc R U . . .
C64 C 0.8657(2) 0.42036(12) 0.59857(15) 0.0210(6) Uani 1 1 d . . . . .
H64 H 0.921493 0.423508 0.574827 0.025 Uiso 1 1 calc R U . . .
C65 C 0.7975(2) 0.36964(11) 0.57921(14) 0.0181(5) Uani 1 1 d . . . . .
C66 C 0.70206(19) 0.35988(11) 0.59996(13) 0.0158(5) Uani 1 1 d . . . . .
C67 C 0.64809(19) 0.30567(11) 0.57926(13) 0.0155(5) Uani 1 1 d . . . . .
C68 C 0.6855(2) 0.26325(11) 0.53915(14) 0.0182(5) Uani 1 1 d . . . . .
H68 H 0.647550 0.227437 0.526558 0.022 Uiso 1 1 calc R U . . .
C69 C 0.7783(2) 0.27278(11) 0.51717(14) 0.0209(6) Uani 1 1 d . . . . .
C70 C 0.8310(2) 0.32614(12) 0.53751(15) 0.0212(6) Uani 1 1 d . . . . .
H70 H 0.893602 0.333365 0.522012 0.025 Uiso 1 1 calc R U . . .
C71 C 0.8227(2) 0.22704(13) 0.47266(17) 0.0294(7) Uani 1 1 d . . . . .
C72A C 0.7616(4) 0.16923(17) 0.4639(3) 0.0482(7) Uani 0.864(4) 1 d . . P B 1
H72A H 0.761722 0.152688 0.510977 0.072 Uiso 0.864(4) 1 calc R U P B 1
H72B H 0.689401 0.176788 0.438205 0.072 Uiso 0.864(4) 1 calc R U P B 1
H72C H 0.794228 0.140904 0.437025 0.072 Uiso 0.864(4) 1 calc R U P B 1
C73A C 0.9363(3) 0.21248(18) 0.5117(3) 0.0482(7) Uani 0.864(4) 1 d . . P B 1
H73A H 0.936692 0.195923 0.558753 0.072 Uiso 0.864(4) 1 calc R U P B 1
H73B H 0.965909 0.183440 0.483876 0.072 Uiso 0.864(4) 1 calc R U P B 1
H73C H 0.978391 0.248851 0.517184 0.072 Uiso 0.864(4) 1 calc R U P B 1
C74A C 0.8225(4) 0.25244(18) 0.4005(3) 0.0482(7) Uani 0.864(4) 1 d . . P B 1
H74A H 0.861977 0.289750 0.406091 0.072 Uiso 0.864(4) 1 calc R U P B 1
H74B H 0.855158 0.224110 0.373540 0.072 Uiso 0.864(4) 1 calc R U P B 1
H74C H 0.750330 0.259995 0.374720 0.072 Uiso 0.864(4) 1 calc R U P B 1
C72B C 0.840(2) 0.1701(11) 0.5078(17) 0.0482(7) Uani 0.136(4) 1 d . . P B 2
H72D H 0.778143 0.159384 0.525928 0.072 Uiso 0.136(4) 1 calc R U P B 2
H72E H 0.851324 0.139875 0.473846 0.072 Uiso 0.136(4) 1 calc R U P B 2
H72F H 0.901150 0.172329 0.547566 0.072 Uiso 0.136(4) 1 calc R U P B 2
C73B C 0.914(2) 0.2488(11) 0.4419(17) 0.0482(7) Uani 0.136(4) 1 d . . P B 2
H73D H 0.896658 0.287458 0.419029 0.072 Uiso 0.136(4) 1 calc R U P B 2
H73E H 0.976976 0.252562 0.480318 0.072 Uiso 0.136(4) 1 calc R U P B 2
H73F H 0.927150 0.220108 0.406597 0.072 Uiso 0.136(4) 1 calc R U P B 2
C74B C 0.735(2) 0.2174(11) 0.3987(16) 0.0482(7) Uani 0.136(4) 1 d . . P B 2
H74D H 0.721221 0.255281 0.373255 0.072 Uiso 0.136(4) 1 calc R U P B 2
H74E H 0.760520 0.188414 0.368746 0.072 Uiso 0.136(4) 1 calc R U P B 2
H74F H 0.669948 0.202670 0.409598 0.072 Uiso 0.136(4) 1 calc R U P B 2



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 N6 2.353(2) . ?
Ca1 O1 2.426(2) . ?
Ca1 C11 2.539(3) . ?
Ca1 N21 2.569(2) . ?
Ca1 N51 2.594(2) . ?
Si1 C11 1.820(3) . ?
Si1 C14 1.879(4) . ?
Si1 C12 1.882(3) . ?
Si1 C13 1.891(4) . ?
Si2 C11 1.844(3) . ?
Si2 C17 1.878(4) . ?
Si2 C16 1.883(4) . ?
Si2 C15 1.893(3) . ?
O1 C5 1.449(4) . ?
O1 C2 1.451(4) . ?
C2 C3 1.490(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.500(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.519(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
N6 C66 1.372(3) . ?
N6 C36 1.380(3) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
N21 C34 1.289(3) . ?
N21 C22 1.450(3) . ?
C22 C27 1.401(4) . ?
C22 C23 1.405(4) . ?
C23 C24 1.386(4) . ?
C23 C28 1.516(4) . ?
C24 C25 1.378(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.368(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.404(4) . ?
C26 H26 0.9500 . ?
C27 C31 1.516(4) . ?
C28 C29 1.522(4) . ?
C28 C30 1.527(4) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.528(4) . ?
C31 C32 1.531(4) . ?
C31 H31 1.0000 . ?
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 C35 1.444(3) . ?
C34 H34 0.9500 . ?
C35 C40 1.405(4) . ?
C35 C36 1.409(3) . ?
C36 C37 1.421(3) . ?
C37 C38 1.392(3) . ?
C37 C67 1.443(3) . ?
C38 C39 1.393(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.390(4) . ?
C39 C41 1.541(4) . ?
C40 H40 0.9500 . ?
C41 C43A 1.404(8) . ?
C41 C44B 1.418(7) . ?
C41 C42A 1.554(7) . ?
C41 C43B 1.578(7) . ?
C41 C42B 1.598(7) . ?
C41 C44A 1.607(8) . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
N51 C64 1.283(3) . ?
N51 C52 1.457(3) . ?
C52 C53 1.397(4) . ?
C52 C57 1.398(4) . ?
C53 C54 1.395(4) . ?
C53 C58 1.517(4) . ?
C54 C55 1.379(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.378(5) . ?
C55 H55 0.9500 . ?
C56 C57 1.400(4) . ?
C56 H56 0.9500 . ?
C57 C61 1.516(4) . ?
C58 C60 1.531(5) . ?
C58 C59 1.531(5) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.524(5) . ?
C61 C63 1.529(5) . ?
C61 H61 1.0000 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.447(4) . ?
C64 H64 0.9500 . ?
C65 C70 1.400(4) . ?
C65 C66 1.416(3) . ?
C66 C67 1.422(3) . ?
C67 C68 1.387(4) . ?
C68 C69 1.395(4) . ?
C68 H68 0.9500 . ?
C69 C70 1.397(4) . ?
C69 C71 1.537(4) . ?
C70 H70 0.9500 . ?
C71 C72B 1.44(3) . ?
C71 C74A 1.505(5) . ?
C71 C72A 1.518(5) . ?
C71 C73B 1.53(3) . ?
C71 C73A 1.546(5) . ?
C71 C74B 1.63(3) . ?
C72A H72A 0.9800 . ?
C72A H72B 0.9800 . ?
C72A H72C 0.9800 . ?
C73A H73A 0.9800 . ?
C73A H73B 0.9800 . ?
C73A H73C 0.9800 . ?
C74A H74A 0.9800 . ?
C74A H74B 0.9800 . ?
C74A H74C 0.9800 . ?
C72B H72D 0.9800 . ?
C72B H72E 0.9800 . ?
C72B H72F 0.9800 . ?
C73B H73D 0.9800 . ?
C73B H73E 0.9800 . ?
C73B H73F 0.9800 . ?
C74B H74D 0.9800 . ?
C74B H74E 0.9800 . ?
C74B H74F 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
N6 Ca1 O1 144.85(7) . . ?
N6 Ca1 C11 107.26(9) . . ?
O1 Ca1 C11 107.43(8) . . ?
N6 Ca1 N21 76.38(7) . . ?
O1 Ca1 N21 94.17(7) . . ?
C11 Ca1 N21 114.59(8) . . ?
N6 Ca1 N51 77.63(7) . . ?
O1 Ca1 N51 87.89(7) . . ?
C11 Ca1 N51 105.49(9) . . ?
N21 Ca1 N51 137.04(7) . . ?
C11 Si1 C14 112.31(17) . . ?
C11 Si1 C12 112.73(15) . . ?
C14 Si1 C12 107.02(16) . . ?
C11 Si1 C13 115.03(16) . . ?
C14 Si1 C13 107.28(18) . . ?
C12 Si1 C13 101.64(17) . . ?
C11 Si2 C17 112.15(15) . . ?
C11 Si2 C16 112.17(15) . . ?
C17 Si2 C16 108.46(18) . . ?
C11 Si2 C15 117.15(16) . . ?
C17 Si2 C15 101.96(18) . . ?
C16 Si2 C15 104.06(19) . . ?
C5 O1 C2 105.0(2) . . ?
C5 O1 Ca1 119.66(18) . . ?
C2 O1 Ca1 134.73(18) . . ?
O1 C2 C3 104.8(3) . . ?
O1 C2 H2A 110.8 . . ?
C3 C2 H2A 110.8 . . ?
O1 C2 H2B 110.8 . . ?
C3 C2 H2B 110.8 . . ?
H2A C2 H2B 108.9 . . ?
C2 C3 C4 102.9(3) . . ?
C2 C3 H3A 111.2 . . ?
C4 C3 H3A 111.2 . . ?
C2 C3 H3B 111.2 . . ?
C4 C3 H3B 111.2 . . ?
H3A C3 H3B 109.1 . . ?
C3 C4 C5 105.5(3) . . ?
C3 C4 H4A 110.6 . . ?
C5 C4 H4A 110.6 . . ?
C3 C4 H4B 110.6 . . ?
C5 C4 H4B 110.6 . . ?
H4A C4 H4B 108.8 . . ?
O1 C5 C4 106.5(3) . . ?
O1 C5 H5A 110.4 . . ?
C4 C5 H5A 110.4 . . ?
O1 C5 H5B 110.4 . . ?
C4 C5 H5B 110.4 . . ?
H5A C5 H5B 108.6 . . ?
C66 N6 C36 104.7(2) . . ?
C66 N6 Ca1 126.05(16) . . ?
C36 N6 Ca1 122.54(16) . . ?
Si1 C11 Si2 115.00(15) . . ?
Si1 C11 Ca1 118.50(14) . . ?
Si2 C11 Ca1 116.50(14) . . ?
Si1 C11 H11 100.6 . . ?
Si2 C11 H11 100.6 . . ?
Ca1 C11 H11 100.6 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C34 N21 C22 113.5(2) . . ?
C34 N21 Ca1 124.05(17) . . ?
C22 N21 Ca1 122.42(15) . . ?
C27 C22 C23 122.1(2) . . ?
C27 C22 N21 121.0(2) . . ?
C23 C22 N21 116.9(2) . . ?
C24 C23 C22 118.2(3) . . ?
C24 C23 C28 120.5(3) . . ?
C22 C23 C28 121.3(2) . . ?
C25 C24 C23 120.6(3) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C26 C25 C24 120.7(3) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 121.5(3) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C22 C27 C26 116.9(3) . . ?
C22 C27 C31 121.7(3) . . ?
C26 C27 C31 121.4(3) . . ?
C23 C28 C29 110.5(3) . . ?
C23 C28 C30 113.0(3) . . ?
C29 C28 C30 110.5(3) . . ?
C23 C28 H28 107.5 . . ?
C29 C28 H28 107.5 . . ?
C30 C28 H28 107.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 C33 111.9(3) . . ?
C27 C31 C32 113.1(3) . . ?
C33 C31 C32 108.5(3) . . ?
C27 C31 H31 107.7 . . ?
C33 C31 H31 107.7 . . ?
C32 C31 H31 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N21 C34 C35 127.2(2) . . ?
N21 C34 H34 116.4 . . ?
C35 C34 H34 116.4 . . ?
C40 C35 C36 118.1(2) . . ?
C40 C35 C34 117.2(2) . . ?
C36 C35 C34 124.4(2) . . ?
N6 C36 C35 129.2(2) . . ?
N6 C36 C37 112.4(2) . . ?
C35 C36 C37 118.3(2) . . ?
C38 C37 C36 121.6(2) . . ?
C38 C37 C67 133.2(2) . . ?
C36 C37 C67 105.1(2) . . ?
C37 C38 C39 120.3(2) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C40 C39 C38 117.8(2) . . ?
C40 C39 C41 120.6(2) . . ?
C38 C39 C41 121.5(2) . . ?
C39 C40 C35 123.7(2) . . ?
C39 C40 H40 118.2 . . ?
C35 C40 H40 118.2 . . ?
C43A C41 C39 112.9(3) . . ?
C44B C41 C39 112.6(3) . . ?
C43A C41 C42A 112.6(5) . . ?
C39 C41 C42A 111.8(3) . . ?
C44B C41 C43B 110.9(4) . . ?
C39 C41 C43B 112.6(3) . . ?
C44B C41 C42B 110.6(4) . . ?
C39 C41 C42B 108.5(3) . . ?
C43B C41 C42B 100.9(4) . . ?
C43A C41 C44A 112.3(4) . . ?
C39 C41 C44A 104.8(3) . . ?
C42A C41 C44A 101.7(4) . . ?
C41 C42A H42A 109.5 . . ?
C41 C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C41 C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C41 C43A H43A 109.5 . . ?
C41 C43A H43B 109.5 . . ?
H43A C43A H43B 109.5 . . ?
C41 C43A H43C 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C41 C44A H44A 109.5 . . ?
C41 C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
C41 C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C41 C42B H42D 109.5 . . ?
C41 C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41 C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C41 C43B H43D 109.5 . . ?
C41 C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C41 C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C41 C44B H44D 109.5 . . ?
C41 C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C41 C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C64 N51 C52 113.3(2) . . ?
C64 N51 Ca1 125.16(17) . . ?
C52 N51 Ca1 121.08(16) . . ?
C53 C52 C57 121.7(3) . . ?
C53 C52 N51 118.8(2) . . ?
C57 C52 N51 119.4(2) . . ?
C54 C53 C52 118.2(3) . . ?
C54 C53 C58 119.3(3) . . ?
C52 C53 C58 122.4(3) . . ?
C55 C54 C53 121.2(3) . . ?
C55 C54 H54 119.4 . . ?
C53 C54 H54 119.4 . . ?
C56 C55 C54 119.6(3) . . ?
C56 C55 H55 120.2 . . ?
C54 C55 H55 120.2 . . ?
C55 C56 C57 121.7(3) . . ?
C55 C56 H56 119.2 . . ?
C57 C56 H56 119.2 . . ?
C52 C57 C56 117.5(3) . . ?
C52 C57 C61 123.3(3) . . ?
C56 C57 C61 119.1(3) . . ?
C53 C58 C60 113.5(3) . . ?
C53 C58 C59 109.9(3) . . ?
C60 C58 C59 110.9(3) . . ?
C53 C58 H58 107.4 . . ?
C60 C58 H58 107.4 . . ?
C59 C58 H58 107.4 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57 C61 C62 110.7(3) . . ?
C57 C61 C63 112.6(3) . . ?
C62 C61 C63 109.4(3) . . ?
C57 C61 H61 108.0 . . ?
C62 C61 H61 108.0 . . ?
C63 C61 H61 108.0 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N51 C64 C65 128.6(2) . . ?
N51 C64 H64 115.7 . . ?
C65 C64 H64 115.7 . . ?
C70 C65 C66 117.8(2) . . ?
C70 C65 C64 116.4(2) . . ?
C66 C65 C64 125.8(2) . . ?
N6 C66 C65 129.1(2) . . ?
N6 C66 C67 112.8(2) . . ?
C65 C66 C67 118.1(2) . . ?
C68 C67 C66 122.1(2) . . ?
C68 C67 C37 133.0(2) . . ?
C66 C67 C37 104.9(2) . . ?
C67 C68 C69 120.5(2) . . ?
C67 C68 H68 119.8 . . ?
C69 C68 H68 119.8 . . ?
C68 C69 C70 117.3(2) . . ?
C68 C69 C71 122.3(2) . . ?
C70 C69 C71 120.4(2) . . ?
C69 C70 C65 124.3(2) . . ?
C69 C70 H70 117.9 . . ?
C65 C70 H70 117.9 . . ?
C74A C71 C72A 109.5(3) . . ?
C72B C71 C73B 114.4(15) . . ?
C72B C71 C69 111.8(11) . . ?
C74A C71 C69 109.9(2) . . ?
C72A C71 C69 112.3(3) . . ?
C73B C71 C69 115.5(9) . . ?
C74A C71 C73A 109.3(3) . . ?
C72A C71 C73A 107.4(3) . . ?
C69 C71 C73A 108.4(3) . . ?
C72B C71 C74B 107.2(16) . . ?
C73B C71 C74B 99.4(16) . . ?
C69 C71 C74B 107.1(9) . . ?
C71 C72A H72A 109.5 . . ?
C71 C72A H72B 109.5 . . ?
H72A C72A H72B 109.5 . . ?
C71 C72A H72C 109.5 . . ?
H72A C72A H72C 109.5 . . ?
H72B C72A H72C 109.5 . . ?
C71 C73A H73A 109.5 . . ?
C71 C73A H73B 109.5 . . ?
H73A C73A H73B 109.5 . . ?
C71 C73A H73C 109.5 . . ?
H73A C73A H73C 109.5 . . ?
H73B C73A H73C 109.5 . . ?
C71 C74A H74A 109.5 . . ?
C71 C74A H74B 109.5 . . ?
H74A C74A H74B 109.5 . . ?
C71 C74A H74C 109.5 . . ?
H74A C74A H74C 109.5 . . ?
H74B C74A H74C 109.5 . . ?
C71 C72B H72D 109.5 . . ?
C71 C72B H72E 109.5 . . ?
H72D C72B H72E 109.5 . . ?
C71 C72B H72F 109.5 . . ?
H72D C72B H72F 109.5 . . ?
H72E C72B H72F 109.5 . . ?
C71 C73B H73D 109.5 . . ?
C71 C73B H73E 109.5 . . ?
H73D C73B H73E 109.5 . . ?
C71 C73B H73F 109.5 . . ?
H73D C73B H73F 109.5 . . ?
H73E C73B H73F 109.5 . . ?
C71 C74B H74D 109.5 . . ?
C71 C74B H74E 109.5 . . ?
H74D C74B H74E 109.5 . . ?
C71 C74B H74F 109.5 . . ?
H74D C74B H74F 109.5 . . ?
H74E C74B H74F 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
C5 O1 C2 C3 -39.0(3) . . . . ?
Ca1 O1 C2 C3 131.7(2) . . . . ?
O1 C2 C3 C4 37.2(3) . . . . ?
C2 C3 C4 C5 -21.3(4) . . . . ?
C2 O1 C5 C4 24.8(4) . . . . ?
Ca1 O1 C5 C4 -147.7(2) . . . . ?
C3 C4 C5 O1 -1.6(4) . . . . ?
C14 Si1 C11 Si2 -54.7(2) . . . . ?
C12 Si1 C11 Si2 -175.70(16) . . . . ?
C13 Si1 C11 Si2 68.4(2) . . . . ?
C14 Si1 C11 Ca1 89.73(18) . . . . ?
C12 Si1 C11 Ca1 -31.3(2) . . . . ?
C13 Si1 C11 Ca1 -147.17(16) . . . . ?
C17 Si2 C11 Si1 -156.20(17) . . . . ?
C16 Si2 C11 Si1 81.5(2) . . . . ?
C15 Si2 C11 Si1 -38.8(2) . . . . ?
C17 Si2 C11 Ca1 58.6(2) . . . . ?
C16 Si2 C11 Ca1 -63.7(2) . . . . ?
C15 Si2 C11 Ca1 176.02(18) . . . . ?
C34 N21 C22 C27 90.0(3) . . . . ?
Ca1 N21 C22 C27 -92.3(3) . . . . ?
C34 N21 C22 C23 -91.8(3) . . . . ?
Ca1 N21 C22 C23 85.8(3) . . . . ?
C27 C22 C23 C24 -0.3(4) . . . . ?
N21 C22 C23 C24 -178.4(3) . . . . ?
C27 C22 C23 C28 -179.1(3) . . . . ?
N21 C22 C23 C28 2.8(4) . . . . ?
C22 C23 C24 C25 1.4(5) . . . . ?
C28 C23 C24 C25 -179.8(3) . . . . ?
C23 C24 C25 C26 -1.4(6) . . . . ?
C24 C25 C26 C27 0.3(6) . . . . ?
C23 C22 C27 C26 -0.8(4) . . . . ?
N21 C22 C27 C26 177.2(3) . . . . ?
C23 C22 C27 C31 179.1(3) . . . . ?
N21 C22 C27 C31 -2.9(4) . . . . ?
C25 C26 C27 C22 0.8(5) . . . . ?
C25 C26 C27 C31 -179.1(3) . . . . ?
C24 C23 C28 C29 -84.2(4) . . . . ?
C22 C23 C28 C29 94.7(3) . . . . ?
C24 C23 C28 C30 40.2(4) . . . . ?
C22 C23 C28 C30 -140.9(3) . . . . ?
C22 C27 C31 C33 -88.2(3) . . . . ?
C26 C27 C31 C33 91.6(4) . . . . ?
C22 C27 C31 C32 148.9(3) . . . . ?
C26 C27 C31 C32 -31.3(4) . . . . ?
C22 N21 C34 C35 168.4(2) . . . . ?
Ca1 N21 C34 C35 -9.2(4) . . . . ?
N21 C34 C35 C40 167.3(3) . . . . ?
N21 C34 C35 C36 -19.3(4) . . . . ?
C66 N6 C36 C35 -174.8(2) . . . . ?
Ca1 N6 C36 C35 32.4(3) . . . . ?
C66 N6 C36 C37 2.0(3) . . . . ?
Ca1 N6 C36 C37 -150.76(16) . . . . ?
C40 C35 C36 N6 -179.2(2) . . . . ?
C34 C35 C36 N6 7.5(4) . . . . ?
C40 C35 C36 C37 4.1(3) . . . . ?
C34 C35 C36 C37 -169.2(2) . . . . ?
N6 C36 C37 C38 177.8(2) . . . . ?
C35 C36 C37 C38 -4.9(4) . . . . ?
N6 C36 C37 C67 -2.1(3) . . . . ?
C35 C36 C37 C67 175.1(2) . . . . ?
C36 C37 C38 C39 1.0(4) . . . . ?
C67 C37 C38 C39 -179.0(3) . . . . ?
C37 C38 C39 C40 3.6(4) . . . . ?
C37 C38 C39 C41 -174.8(2) . . . . ?
C38 C39 C40 C35 -4.4(4) . . . . ?
C41 C39 C40 C35 174.0(3) . . . . ?
C36 C35 C40 C39 0.5(4) . . . . ?
C34 C35 C40 C39 174.3(2) . . . . ?
C40 C39 C41 C43A 64.8(5) . . . . ?
C38 C39 C41 C43A -116.8(4) . . . . ?
C40 C39 C41 C44B -109.1(4) . . . . ?
C38 C39 C41 C44B 69.2(4) . . . . ?
C40 C39 C41 C42A -167.0(4) . . . . ?
C38 C39 C41 C42A 11.3(5) . . . . ?
C40 C39 C41 C43B 17.2(5) . . . . ?
C38 C39 C41 C43B -164.5(4) . . . . ?
C40 C39 C41 C42B 128.1(4) . . . . ?
C38 C39 C41 C42B -53.6(4) . . . . ?
C40 C39 C41 C44A -57.7(4) . . . . ?
C38 C39 C41 C44A 120.7(4) . . . . ?
C64 N51 C52 C53 -91.7(3) . . . . ?
Ca1 N51 C52 C53 80.7(3) . . . . ?
C64 N51 C52 C57 88.6(3) . . . . ?
Ca1 N51 C52 C57 -99.0(3) . . . . ?
C57 C52 C53 C54 -2.1(4) . . . . ?
N51 C52 C53 C54 178.2(3) . . . . ?
C57 C52 C53 C58 -178.8(3) . . . . ?
N51 C52 C53 C58 1.5(4) . . . . ?
C52 C53 C54 C55 0.9(5) . . . . ?
C58 C53 C54 C55 177.7(3) . . . . ?
C53 C54 C55 C56 0.6(5) . . . . ?
C54 C55 C56 C57 -0.9(5) . . . . ?
C53 C52 C57 C56 1.7(4) . . . . ?
N51 C52 C57 C56 -178.6(3) . . . . ?
C53 C52 C57 C61 179.4(3) . . . . ?
N51 C52 C57 C61 -0.9(4) . . . . ?
C55 C56 C57 C52 -0.2(5) . . . . ?
C55 C56 C57 C61 -177.9(3) . . . . ?
C54 C53 C58 C60 47.5(4) . . . . ?
C52 C53 C58 C60 -135.8(3) . . . . ?
C54 C53 C58 C59 -77.3(4) . . . . ?
C52 C53 C58 C59 99.4(4) . . . . ?
C52 C57 C61 C62 -100.6(4) . . . . ?
C56 C57 C61 C62 77.0(4) . . . . ?
C52 C57 C61 C63 136.6(3) . . . . ?
C56 C57 C61 C63 -45.7(4) . . . . ?
C52 N51 C64 C65 177.1(3) . . . . ?
Ca1 N51 C64 C65 5.1(4) . . . . ?
N51 C64 C65 C70 -169.5(3) . . . . ?
N51 C64 C65 C66 9.0(5) . . . . ?
C36 N6 C66 C65 178.6(2) . . . . ?
Ca1 N6 C66 C65 -29.8(4) . . . . ?
C36 N6 C66 C67 -1.1(3) . . . . ?
Ca1 N6 C66 C67 150.38(17) . . . . ?
C70 C65 C66 N6 -177.6(2) . . . . ?
C64 C65 C66 N6 3.8(4) . . . . ?
C70 C65 C66 C67 2.1(4) . . . . ?
C64 C65 C66 C67 -176.4(2) . . . . ?
N6 C66 C67 C68 179.0(2) . . . . ?
C65 C66 C67 C68 -0.8(4) . . . . ?
N6 C66 C67 C37 -0.1(3) . . . . ?
C65 C66 C67 C37 -179.9(2) . . . . ?
C38 C37 C67 C68 2.4(5) . . . . ?
C36 C37 C67 C68 -177.7(3) . . . . ?
C38 C37 C67 C66 -178.7(3) . . . . ?
C36 C37 C67 C66 1.3(3) . . . . ?
C66 C67 C68 C69 -0.4(4) . . . . ?
C37 C67 C68 C69 178.4(3) . . . . ?
C67 C68 C69 C70 0.3(4) . . . . ?
C67 C68 C69 C71 -180.0(2) . . . . ?
C68 C69 C70 C65 1.2(4) . . . . ?
C71 C69 C70 C65 -178.6(3) . . . . ?
C66 C65 C70 C69 -2.4(4) . . . . ?
C64 C65 C70 C69 176.3(3) . . . . ?
C68 C69 C71 C72B -57.2(14) . . . . ?
C70 C69 C71 C72B 122.5(14) . . . . ?
C68 C69 C71 C74A 115.3(3) . . . . ?
C70 C69 C71 C74A -65.0(4) . . . . ?
C68 C69 C71 C72A -6.8(4) . . . . ?
C70 C69 C71 C72A 172.9(3) . . . . ?
C68 C69 C71 C73B 169.6(14) . . . . ?
C70 C69 C71 C73B -10.7(14) . . . . ?
C68 C69 C71 C73A -125.3(3) . . . . ?
C70 C69 C71 C73A 54.4(4) . . . . ?
C68 C69 C71 C74B 59.9(11) . . . . ?
C70 C69 C71 C74B -120.4(11) . . . . ?

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

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


