# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2016

####################################################################### 
# 
# 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_emm26_pxrd
_audit_block_doi                 10.5517/ccdc.csd.cc1ldbw6
_database_code_depnum_ccdc_archive 'CCDC 1471628'
_audit_update_record             
;
2016-03-31 deposited with the CCDC.
2016-09-18 downloaded from the CCDC.
;


# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            as_made_EMM-26
_chemical_formula_moiety         'BO24Si11,C8.576 H17.668 N1.072,0.132O'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C8.61H17.75 B N1.08O24.13Si11'
_chemical_formula_weight         842.25
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C m c e'
_symmetry_space_group_name_Hall  '-C -2x;-2ybc;-2zbc'
_symmetry_Int_Tables_number      64

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y+1/2,z+1/2
3 -x,y+1/2,-z+1/2
4 x,-y,-z
5 -x,-y,-z
6 x,y+1/2,-z+1/2
7 x,-y+1/2,z+1/2
8 -x,y,z
9 x+1/2,y+1/2,z
10 -x+1/2,-y,z+1/2
11 -x+1/2,y,-z+1/2
12 x+1/2,-y+1/2,-z
13 -x+1/2,-y+1/2,-z
14 x+1/2,y,-z+1/2
15 x+1/2,-y,z+1/2
16 -x+1/2,y+1/2,z

_cell_length_a                   19.3918(2)
_cell_length_b                   15.70080(10)
_cell_length_c                   17.76730(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5409.55(7)


_cell_formula_units_Z            8

_cell_measurement_reflns_used    2711

_cell_measurement_temperature    100
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    2.068
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             ?

_exptl_absorpt_coefficient_mu    0.641
_exptl_crystal_description       ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            White
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      100
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.4009
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  Rigaku
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            ?
_diffrn_reflns_theta_min         ?
_diffrn_reflns_theta_max         ?
_diffrn_reflns_theta_full        ?
_diffrn_measured_fraction_theta_max ?
_diffrn_measured_fraction_theta_full ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             ?
_reflns_number_gt                ?
_reflns_threshold_expression     ?

_refine_ls_structure_factor_coef ?
_refine_ls_R_factor_gt           ?
_refine_ls_wR_factor_gt          ?
_refine_ls_R_factor_all          ?
_refine_ls_wR_factor_ref         ?
_refine_ls_goodness_of_fit_ref   ?
_refine_ls_goodness_of_fit_gt    ?
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         ?
_refine_ls_number_parameters     93
_refine_ls_number_restraints     ?
_refine_ls_number_constraints    ?
_refine_ls_weighting_scheme      ?
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         ?
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
B 0.0013 0.0007 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0061 0.0033 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Si 0.0817 0.0704 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  TOPAS
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.41790(13) 0.1573(2) 0.42904(17) Uiso 0.0114 16 1 d . . .
Si2 Si 0.3485(2) 0 0.5 Uiso 0.0114 8 1 d . . .
Si3 Si 0.23391(17) 0.0729(2) 0.60449(18) Uiso 0.0114 16 1 d . . .
Si4 Si 0.25 0.3256(3) 0.25 Uiso 0.0114 8 0.855(4) d . . .
B4 B 0.25 0.3256(3) 0.25 Uiso 0.0114 8 0.1452(6) d . . .
Si5 Si 0.17691(17) 0.20447(19) 0.49942(18) Uiso 0.0114 16 1 d . . .
Si6 Si 0.19690(15) 0.1116(2) 0.35293(18) Uiso 0.0114 16 0.923(3) d . . .
B6 B 0.19690(15) 0.1116(2) 0.35293(18) Uiso 0.0114 16 0.0768(2) d . . .
Si7 Si 0.3347(2) 0.1763(3) 0.2923(2) Uiso 0.0114 16 0.6492(19) d . . .
B7 B 0.3347(2) 0.1763(3) 0.2923(2) Uiso 0.0114 16 0.3508(10) d . . .
O1 O 0.3997(3) 0.1724(4) 0.3416(3) Uiso 0.0171 16 1 d . . .
O2 O 0.3013(3) 0.0592(3) 0.5532(3) Uiso 0.0171 16 1 d . . .
O3 O 0.3965(3) 0.0635(3) 0.4521(3) Uiso 0.0171 16 1 d . . .
O4 O 0.3820(3) 0.2277(3) 0.4816(3) Uiso 0.0171 16 1 d . . .
O5 O 0.1619(3) 0.1650(4) 0.4177(2) Uiso 0.0171 16 1 d . . .
O6 O 0.3172(3) 0.2681(3) 0.2652(3) Uiso 0.0171 16 1 d . . .
O7 O 0.1537(3) 0.1196(3) 0.2771(3) Uiso 0.0171 16 1 d . . .
O8 O 0.2638(3) 0.1149(4) 0.6797(2) Uiso 0.0171 16 1 d . . .
O9 O 0.1974(3) -0.0134(3) 0.6234(3) Uiso 0.0171 16 1 d . . .
O10 O 0.27428(18) 0.1432(3) 0.3449(3) Uiso 0.0171 16 1 d . . .
O11 O 0.5 0.1646(5) 0.4399(5) Uiso 0.0171 8 1 d . . .
O12 O 0.25 0.25 0.5 Uiso 0.0171 8 1 d . . .
O13 O 0.1789(3) 0.1328(3) 0.5631(3) Uiso 0.0171 16 1 d . . .
N1 N 0.491587 0.907202 1.24088 Uiso 0.1013 16 0.2687 d . . .
N2 N 0.493686 1.056176 0.754931 Uiso 0.1013 16 0.2687 d . . .
H1 H 0.595953 0.887949 1.278089 Uiso 0.152 16 0.2687 d . . .
H2 H 0.547299 0.95856 1.336013 Uiso 0.152 16 0.2687 d . . .
H3 H 0.570452 0.784638 1.363602 Uiso 0.152 16 0.2687 d . . .
H4 H 0.5 0.845152 1.403215 Uiso 0.152 8 0.2687 d . . .
H5 H 0.490699 0.705645 1.295602 Uiso 0.152 16 0.2687 d . . .
H6 H 0.422015 0.771736 1.331807 Uiso 0.152 16 0.2687 d . . .
H7 H 0.501925 0.786062 1.187464 Uiso 0.152 16 0.2687 d . . .
H8 H 0.414883 0.816465 1.206131 Uiso 0.152 16 0.2687 d . . .
H9 H 0.413012 0.936764 1.322418 Uiso 0.152 16 0.2687 d . . .
H10 H 0.390418 0.961207 1.227557 Uiso 0.152 16 0.2687 d . . .
H11 H 0.451647 1.027094 1.277545 Uiso 0.152 16 0.2687 d . . .
H12 H 0.56913 0.905556 1.15565 Uiso 0.152 16 0.2687 d . . .
H13 H 0.542865 1.009745 1.184604 Uiso 0.152 16 0.2687 d . . .
H14 H 0.434651 0.996482 1.113388 Uiso 0.152 16 0.2687 d . . .
H15 H 0.452612 0.886651 1.090748 Uiso 0.152 16 0.2687 d . . .
H16 H 0.558455 0.933035 1.02083 Uiso 0.152 16 0.2687 d . . .
H17 H 0.53975 1.042445 1.043875 Uiso 0.152 16 0.2687 d . . .
H18 H 0.427575 1.031241 0.975246 Uiso 0.152 16 0.2687 d . . .
H19 H 0.445932 0.921709 0.952402 Uiso 0.152 16 0.2687 d . . .
H20 H 0.53387 1.076646 0.905054 Uiso 0.152 16 0.2687 d . . .
H21 H 0.550666 0.966582 0.882143 Uiso 0.152 16 0.2687 d . . .
H22 H 0.441292 0.955264 0.812207 Uiso 0.152 16 0.2687 d . . .
H23 H 0.417061 1.06025 0.841016 Uiso 0.152 16 0.2687 d . . .
H24 H 0.389415 1.078777 0.719035 Uiso 0.152 16 0.2687 d . . .
H25 H 0.435696 1.006077 0.660814 Uiso 0.152 16 0.2687 d . . .
H26 H 0.416151 1.180281 0.632104 Uiso 0.152 16 0.2687 d . . .
H27 H 0.485399 1.117421 0.592579 Uiso 0.152 16 0.2687 d . . .
H28 H 0.564829 1.189733 0.662813 Uiso 0.152 16 0.2687 d . . .
H29 H 0.497447 1.257402 0.699665 Uiso 0.152 16 0.2687 d . . .
H30 H 0.486353 1.177762 0.808189 Uiso 0.152 16 0.2687 d . . .
H31 H 0.572509 1.144727 0.788395 Uiso 0.152 16 0.2687 d . . .
H32 H 0.570572 1.023755 0.672312 Uiso 0.152 16 0.2687 d . . .
H33 H 0.530909 0.934871 0.718477 Uiso 0.152 16 0.2687 d . . .
H34 H 0.593987 0.999579 0.766967 Uiso 0.152 16 0.2687 d . . .
C1 C 0.468093 0.818909 1.228608 Uiso 0.1013 16 0.2687 d . . .
C2 C 0.473105 0.772337 1.303589 Uiso 0.1013 16 0.2687 d . . .
C3 C 0.524235 0.823323 1.350004 Uiso 0.1013 16 0.2687 d . . .
C4 C 0.543656 0.899698 1.301435 Uiso 0.1013 16 0.2687 d . . .
C5 C 0.433874 0.960785 1.268071 Uiso 0.1013 16 0.2687 d . . .
C6 C 0.523837 0.944483 1.171987 Uiso 0.1013 16 0.2687 d . . .
C8 C 0.516387 0.978996 1.032679 Uiso 0.1013 16 0.2687 d . . .
C9 C 0.469509 0.985079 0.963412 Uiso 0.1013 16 0.2687 d . . .
C10 C 0.509706 1.013909 0.893302 Uiso 0.1013 16 0.2687 d . . .
C11 C 0.461515 1.020083 0.824326 Uiso 0.1013 16 0.2687 d . . .
C12 C 0.441127 1.065037 0.69501 Uiso 0.1013 16 0.2687 d . . .
C13 C 0.461695 1.140409 0.645785 Uiso 0.1013 16 0.2687 d . . .
C14 C 0.514003 1.190314 0.691582 Uiso 0.1013 16 0.2687 d . . .
C15 C 0.519028 1.143798 0.766634 Uiso 0.1013 16 0.2687 d . . .
C16 C 0.550018 1.000772 0.727148 Uiso 0.1013 16 0.2687 d . . .
C7 C 0.476106 0.949749 1.102582 Uiso 0.1013 16 0.2687 d . . .
Ow1 O 0.510(10) 0.187(3) 0.042(3) Uiso 0.1267 16 0.0660(4) d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Si1 O1 . . 1.610(5) ?
Si1 O3 . . 1.585(6) ?
Si1 O4 . . 1.605(6) ?
Si1 O11 . . 1.608(3) ?
Si2 O2 . . 1.611(6) ?
Si2 O2 . 4_556 1.611(6) ?
Si2 O3 . . 1.608(6) ?
Si2 O3 . 4_556 1.608(6) ?
Si3 O2 . . 1.607(6) ?
Si3 O8 . . 1.598(6) ?
Si3 O9 . . 1.565(6) ?
Si3 O13 . . 1.601(6) ?
Si4 B4 . . 0 ?
Si4 O6 . . 1.608(6) ?
Si4 O6 . 11_555 1.608(6) ?
Si4 O8 . 13_556 1.584(6) ?
Si4 O8 . 7_554 1.584(6) ?
Si5 O4 . 13_556 1.598(6) ?
Si5 O5 . . 1.605(6) ?
Si5 O12 . . 1.587(3) ?
Si5 O13 . . 1.597(6) ?
Si6 B6 . . 0 ?
Si6 O5 . . 1.577(6) ?
Si6 O7 . . 1.592(6) ?
Si6 O9 . 4_556 1.598(5) ?
Si6 O10 . . 1.587(5) ?
Si7 B7 . . 0 ?
Si7 O1 . . 1.537(6) ?
Si7 O6 . . 1.556(6) ?
Si7 O7 . 11_555 1.537(6) ?
Si7 O10 . . 1.586(6) ?
N1 N1 . 8_655 0.3263 ?
N1 N2 . 4_577 0.5812 ?
N1 N2 . 5_677 0.6463 ?
N1 C1 . . 1.475416(17) ?
N1 C4 . . 1.480188(17) ?
N1 C4 . 8_655 1.280043(13) ?
N1 C5 . . 1.481112(19) ?
N1 C6 . . 1.493991(13) ?
N1 C6 . 8_655 1.389375(13) ?
N1 C12 . 4_577 1.563627(16) ?
N1 C15 . 4_577 0.970655(10) ?
N1 C15 . 5_677 0.8375 ?
N2 N2 . 8_655 0.2449 ?
N2 C4 . 4_577 1.556249(15) ?
N2 C4 . 5_677 1.416791(12) ?
N2 C5 . 4_577 1.25826(2) ?
N2 C5 . 5_677 1.48702(3) ?
N2 C6 . 4_577 1.424072(14) ?
N2 C6 . 5_677 1.342235(14) ?
N2 C11 . . 1.493494(13) ?
N2 C12 . . 1.480404(17) ?
N2 C15 . . 1.475597(17) ?
N2 C15 . 8_655 1.413036(17) ?
N2 C16 . . 1.481102(18) ?
N2 C16 . 8_655 1.310964(14) ?
H1 H24 . 5_677 0.5967 ?
H2 H9 . 8_655 0.876243(14) ?
H2 H25 . 5_677 0.6482 ?
H2 H32 . 4_577 0.5501 ?
H2 C12 . 5_677 0.701 ?
H3 H6 . 8_655 0.6177 ?
H3 H26 . 5_677 0.6138 ?
H3 H28 . 4_577 0.6278 ?
H4 H27 . 4_577 0.6566 ?
H4 H27 . 5_677 0.6566 ?
H5 H5 . 8_655 0.3607 ?
H5 H29 . 4_577 0.6007 ?
H5 H29 . 5_677 0.6297 ?
H6 H28 . 5_677 0.6635 ?
H7 H7 . 8_655 0.0747 ?
H7 H30 . 4_577 0.6479 ?
H7 H30 . 5_677 0.6166 ?
H8 H31 . 5_677 0.6637 ?
H9 H24 . 4_577 0.9008 ?
H9 H32 . 5_677 0.7031 ?
H9 C12 . 4_577 0.6276 ?
H10 H34 . 5_677 0.6928 ?
H11 H33 . 5_677 0.69 ?
H11 C16 . 5_677 0.4466 ?
H12 H23 . 5_677 0.6029 ?
H13 H22 . 5_677 0.632 ?
H13 C11 . 5_677 0.5017 ?
H14 H21 . 5_677 0.6509 ?
H15 H20 . 5_677 0.6375 ?
H16 H18 . 5_677 0.6268 ?
H17 H19 . 5_677 0.631 ?
H17 C9 . 5_677 0.4855 ?
H20 C7 . 5_677 0.477 ?
H25 H32 . 8_655 0.3654 ?
H26 H28 . 8_655 0.6751 ?
H27 H27 . 8_655 0.566279(12) ?
H28 C3 . 4_577 0.844717(15) ?
H28 C13 . 8_655 0.9777 ?
H29 H29 . 8_655 0.099 ?
H29 C2 . 4_577 0.6665 ?
H29 C2 . 5_677 0.7399 ?
H30 H30 . 8_655 0.529279(11) ?
H30 C1 . 4_577 0.7454 ?
H30 C15 . 8_655 0.9167 ?
H31 C1 . 5_677 1.018408(13) ?
H32 C12 . 8_655 0.7964 ?
H34 C5 . 5_677 1.0328 ?
C1 C1 . 8_655 1.23747(3) ?
C1 C2 . . 1.522796(14) ?
C1 C14 . 5_677 1.467058(16) ?
C1 C15 . 4_577 1.151341(18) ?
C1 C15 . 5_677 0.6422 ?
C2 C2 . 8_655 1.04308(2) ?
C2 C3 . . 1.517890(15) ?
C2 C3 . 8_655 1.1505 ?
C2 C14 . 4_577 0.990061(14) ?
C2 C14 . 5_677 0.6432 ?
C3 C3 . 8_655 0.939921(19) ?
C3 C4 . . 1.524616(13) ?
C3 C13 . 4_577 1.34188(2) ?
C3 C13 . 5_677 0.6358 ?
C3 C14 . 4_577 0.7944 ?
C3 C14 . 5_677 1.068457(12) ?
C4 C5 . 8_655 1.208785(11) ?
C4 C12 . 5_677 0.6306 ?
C4 C13 . 5_677 1.1343 ?
C4 C14 . 4_577 1.530802(17) ?
C4 C15 . 4_577 1.468714(12) ?
C5 C12 . 4_577 0.7839 ?
C5 C16 . 5_677 0.6849 ?
C6 C6 . 8_655 0.924483(19) ?
C6 C10 . 4_577 1.359223(12) ?
C6 C10 . 5_677 1.481720(12) ?
C6 C11 . 4_577 1.33205(2) ?
C6 C11 . 5_677 0.6281 ?
C6 C7 . . 1.544082(16) ?
C6 C7 . 8_655 1.235910(14) ?
C8 C8 . 4_577 1.335471(12) ?
C8 C8 . 5_677 1.478987(12) ?
C8 C8 . 8_655 0.635546(13) ?
C8 C9 . . 1.532997(16) ?
C8 C9 . 4_577 1.072076(16) ?
C8 C9 . 5_677 0.6307 ?
C8 C9 . 8_655 1.264323(14) ?
C8 C10 . 4_577 1.326172(15) ?
C8 C10 . 5_677 1.413497(14) ?
C8 C7 . . 1.537384(14) ?
C8 C7 . 8_655 1.332138(13) ?
C9 C9 . 4_577 1.381991(14) ?
C9 C9 . 8_655 1.18255(2) ?
C9 C10 . . 1.537591(14) ?
C9 C10 . 8_655 1.385291(13) ?
C9 C7 . 4_577 1.561489(13) ?
C10 C10 . 8_655 0.3764 ?
C10 C11 . . 1.544215(16) ?
C10 C11 . 8_655 1.350089(13) ?
C10 C7 . 4_577 0.869177(11) ?
C10 C7 . 5_677 0.6377 ?
C11 C11 . 8_655 1.49259(3) ?
C11 C7 . 4_577 1.410993(14) ?
C12 C13 . . 1.524610(13) ?
C12 C16 . 8_655 1.172023(12) ?
C13 C13 . 8_655 1.48561(3) ?
C13 C14 . . 1.518203(16) ?
C13 C14 . 8_655 1.224 ?
C14 C14 . 8_655 0.543086(11) ?
C14 C15 . . 1.523494(14) ?
C15 C15 . 8_655 0.737975(15) ?
C7 C7 . 8_655 0.926696(19) ?
Ow1 Ow1 . 8_655 0.4(3) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Si1 O3 . . . 109.2(3) ?
O1 Si1 O4 . . . 111.4(3) ?
O1 Si1 O11 . . . 108.8(4) ?
O3 Si1 O4 . . . 112.1(3) ?
O3 Si1 O11 . . . 107.1(4) ?
O4 Si1 O11 . . . 108.1(4) ?
O2 Si2 O2 . . 4_556 110.7(4) ?
O2 Si2 O3 . . . 106.4(3) ?
O2 Si2 O3 . . 4_556 112.1(3) ?
O2 Si2 O3 4_556 . . 112.1(3) ?
O2 Si2 O3 4_556 . 4_556 106.4(3) ?
O3 Si2 O3 . . 4_556 109.1(4) ?
O2 Si3 O8 . . . 103.6(3) ?
O2 Si3 O9 . . . 111.9(3) ?
O2 Si3 O13 . . . 111.1(3) ?
O8 Si3 O9 . . . 109.9(3) ?
O8 Si3 O13 . . . 112.5(3) ?
O9 Si3 O13 . . . 107.8(3) ?
B4 Si4 O6 . . . 0 ?
B4 Si4 O6 . . 11_555 0 ?
B4 Si4 O8 . . 13_556 0 ?
B4 Si4 O8 . . 7_554 0 ?
O6 Si4 O6 . . 11_555 111.7(4) ?
O6 Si4 O8 . . 13_556 109.6(3) ?
O6 Si4 O8 . . 7_554 109.1(3) ?
O6 Si4 O8 11_555 . 13_556 109.1(3) ?
O6 Si4 O8 11_555 . 7_554 109.6(3) ?
O8 Si4 O8 13_556 . 7_554 107.6(4) ?
O4 Si5 O5 13_556 . . 108.6(3) ?
O4 Si5 O12 13_556 . . 109.7(3) ?
O4 Si5 O13 13_556 . . 109.7(3) ?
O5 Si5 O12 . . . 109.9(3) ?
O5 Si5 O13 . . . 111.9(3) ?
O12 Si5 O13 . . . 107.0(3) ?
B6 Si6 O5 . . . 0 ?
B6 Si6 O7 . . . 0 ?
B6 Si6 O9 . . 4_556 0 ?
B6 Si6 O10 . . . 0 ?
O5 Si6 O7 . . . 110.5(3) ?
O5 Si6 O9 . . 4_556 108.9(3) ?
O5 Si6 O10 . . . 107.8(3) ?
O7 Si6 O9 . . 4_556 107.6(3) ?
O7 Si6 O10 . . . 113.4(3) ?
O9 Si6 O10 4_556 . . 108.6(3) ?
B7 Si7 O1 . . . 0 ?
B7 Si7 O6 . . . 0 ?
B7 Si7 O7 . . 11_555 0 ?
B7 Si7 O10 . . . 0 ?
O1 Si7 O6 . . . 113.1(4) ?
O1 Si7 O7 . . 11_555 108.3(4) ?
O1 Si7 O10 . . . 104.9(3) ?
O6 Si7 O7 . . 11_555 108.7(4) ?
O6 Si7 O10 . . . 108.9(4) ?
O7 Si7 O10 11_555 . . 113.0(4) ?
Si1 O1 Si7 . . . 137.4(4) ?
Si2 O2 Si3 . . . 150.7(4) ?
Si1 O3 Si2 . . . 149.8(4) ?
Si1 O4 Si5 . . 13_556 153.1(4) ?
Si5 O5 Si6 . . . 142.0(4) ?
Si4 O6 Si7 . . . 138.5(4) ?
Si6 O7 Si7 . . 11_555 130.4(4) ?
Si3 O8 Si4 . . 13_556 147.4(5) ?
Si3 O9 Si6 . . 4_556 153.5(4) ?
Si6 O10 Si7 . . . 148.6(4) ?
Si1 O11 Si1 . . 8_655 163.9(6) ?
Si5 O12 Si5 . . 13_556 180.0(5) ?
Si3 O13 Si5 . . . 139.0(4) ?
N1 N1 N2 8_655 . 4_577 85.98 ?
N1 N1 N2 8_655 . 5_677 63.7769(3) ?
N1 N1 C1 8_655 . . 107.9862(2) ?
N1 N1 C4 8_655 . . 46.9880(3) ?
N1 N1 C4 8_655 . 8_655 122.2699(3) ?
N1 N1 C5 8_655 . . 139.0797(3) ?
N1 N1 C6 8_655 . . 65.2538(2) ?
N1 N1 C6 8_655 . 8_655 102.43171(14) ?
N1 N1 C12 8_655 . 4_577 128.7406(3) ?
N1 N1 C15 8_655 . 4_577 56.7552(3) ?
N1 N1 C15 8_655 . 5_677 104.22845(16) ?
N2 N1 N2 4_577 . 5_677 22.2074(2) ?
N2 N1 C1 4_577 . . 165.94597(15) ?
N2 N1 C4 4_577 . . 86.43938(10) ?
N2 N1 C4 4_577 . 8_655 91.19271(10) ?
N2 N1 C5 4_577 . . 56.5790(3) ?
N2 N1 C6 4_577 . . 71.8202(2) ?
N2 N1 C6 4_577 . 8_655 73.2082(2) ?
N2 N1 C12 4_577 . 4_577 71.02048(16) ?
N2 N1 C15 4_577 . 4_577 142.6870(4) ?
N2 N1 C15 4_577 . 5_677 169.58144(11) ?
N2 N1 C1 5_677 . . 171.64 ?
N2 N1 C4 5_677 . . 71.6808(3) ?
N2 N1 C4 5_677 . 8_655 102.7684(3) ?
N2 N1 C5 5_677 . . 77.9352(6) ?
N2 N1 C6 5_677 . . 63.9483(3) ?
N2 N1 C6 5_677 . 8_655 79.7331(3) ?
N2 N1 C12 5_677 . 4_577 86.8260(4) ?
N2 N1 C15 5_677 . 4_577 120.4989(6) ?
N2 N1 C15 5_677 . 5_677 167.84688(11) ?
C1 N1 C4 . . . 104.0796(2) ?
C1 N1 C4 . . 8_655 82.6961(2) ?
C1 N1 C5 . . . 110.4001(5) ?
C1 N1 C6 . . . 112.1049(2) ?
C1 N1 C6 . . 8_655 101.4886(3) ?
C1 N1 C12 . . 4_577 100.1561(3) ?
C1 N1 C15 . . 4_577 51.2335(5) ?
C1 N1 C15 . . 5_677 3.79 ?
C4 N1 C4 . . 8_655 75.2818(6) ?
C4 N1 C5 . . . 108.8789(5) ?
C4 N1 C6 . . . 109.9480(6) ?
C4 N1 C6 . . 8_655 145.16046(18) ?
C4 N1 C12 . . 4_577 85.3868(6) ?
C4 N1 C15 . . 4_577 70.1440(3) ?
C4 N1 C15 . . 5_677 101.97179(19) ?
C4 N1 C5 8_655 . . 51.2949(3) ?
C4 N1 C6 8_655 . . 161.47783(12) ?
C4 N1 C6 8_655 . 8_655 131.6315(4) ?
C4 N1 C12 8_655 . 4_577 22.96317(16) ?
C4 N1 C15 8_655 . 4_577 109.4128(3) ?
C4 N1 C15 8_655 . 5_677 85.10983(18) ?
C5 N1 C6 . . . 111.1616(3) ?
C5 N1 C6 . . 8_655 83.4192(3) ?
C5 N1 C12 . . 4_577 29.67855(14) ?
C5 N1 C15 . . 4_577 158.08 ?
C5 N1 C15 . . 5_677 114.1652(5) ?
C6 N1 C6 . . 8_655 37.1779(4) ?
C6 N1 C12 . . 4_577 138.5548(3) ?
C6 N1 C15 . . 4_577 88.9137(4) ?
C6 N1 C15 . . 5_677 110.2971(2) ?
C6 N1 C12 8_655 . 4_577 112.9315(4) ?
C6 N1 C15 8_655 . 4_577 110.1449(2) ?
C6 N1 C15 8_655 . 5_677 102.0908(3) ?
C12 N1 C15 4_577 . 4_577 132.31648(19) ?
C12 N1 C15 4_577 . 5_677 103.2287(3) ?
C15 N1 C15 4_577 . 5_677 47.4733(5) ?
N1 N2 N1 4_577 . 5_677 30.2387(3) ?
N1 N2 N2 4_577 . 8_655 94.02 ?
N1 N2 C4 4_577 . 4_577 71.6751(3) ?
N1 N2 C4 4_577 . 5_677 64.5932(2) ?
N1 N2 C5 4_577 . 4_577 100.74351(19) ?
N1 N2 C5 4_577 . 5_677 106.17 ?
N1 N2 C6 4_577 . 4_577 85.36 ?
N1 N2 C6 4_577 . 5_677 82.3 ?
N1 N2 C11 4_577 . . 103.9106(2) ?
N1 N2 C12 4_577 . . 87.19 ?
N1 N2 C15 4_577 . . 23.4995(3) ?
N1 N2 C15 4_577 . 8_655 6.15 ?
N1 N2 C16 4_577 . . 132.4824(3) ?
N1 N2 C16 4_577 . 8_655 131.2531(3) ?
N1 N2 N2 5_677 . 8_655 63.7770(3) ?
N1 N2 C4 5_677 . 4_577 53.3386(2) ?
N1 N2 C4 5_677 . 5_677 82.6572(4) ?
N1 N2 C5 5_677 . 4_577 129.27202(14) ?
N1 N2 C5 5_677 . 5_677 76.9121(4) ?
N1 N2 C6 5_677 . 4_577 73.74255(18) ?
N1 N2 C6 5_677 . 5_677 90.41933(15) ?
N1 N2 C11 5_677 . . 115.2821(2) ?
N1 N2 C12 5_677 . . 107.6630(3) ?
N1 N2 C15 5_677 . . 6.86 ?
N1 N2 C15 5_677 . 8_655 36.2908(4) ?
N1 N2 C16 5_677 . . 103.5917(6) ?
N1 N2 C16 5_677 . 8_655 156.83 ?
N2 N2 C4 8_655 . 4_577 51.4896(3) ?
N2 N2 C4 8_655 . 5_677 120.7374(3) ?
N2 N2 C5 8_655 . 4_577 157.1904(2) ?
N2 N2 C5 8_655 . 5_677 19.1493(2) ?
N2 N2 C6 8_655 . 4_577 65.7593(3) ?
N2 N2 C6 8_655 . 5_677 104.66465(16) ?
N2 N2 C11 8_655 . . 114.6903(2) ?
N2 N2 C12 8_655 . . 133.5091(3) ?
N2 N2 C15 8_655 . . 70.5468(2) ?
N2 N2 C15 8_655 . 8_655 100.04843(12) ?
N2 N2 C16 8_655 . . 42.4773(3) ?
N2 N2 C16 8_655 . 8_655 130.2760(3) ?
C4 N2 C4 4_577 . 5_677 69.2478(6) ?
C4 N2 C5 4_577 . 4_577 117.3334(5) ?
C4 N2 C5 4_577 . 5_677 46.7378(3) ?
C4 N2 C6 4_577 . 4_577 109.5329(5) ?
C4 N2 C6 4_577 . 5_677 141.59109(14) ?
C4 N2 C11 4_577 . . 163.79 ?
C4 N2 C12 4_577 . . 85.6446(6) ?
C4 N2 C15 4_577 . . 57.8768(2) ?
C4 N2 C15 4_577 . 8_655 76.6974(3) ?
C4 N2 C16 4_577 . . 65.6541(5) ?
C4 N2 C16 4_577 . 8_655 117.1048(4) ?
C4 N2 C5 5_677 . 4_577 53.3282(3) ?
C4 N2 C5 5_677 . 5_677 112.0940(4) ?
C4 N2 C6 5_677 . 4_577 149.08282(18) ?
C4 N2 C6 5_677 . 5_677 123.9306(4) ?
C4 N2 C11 5_677 . . 123.7522(5) ?
C4 N2 C12 5_677 . . 25.01824(15) ?
C4 N2 C15 5_677 . . 79.2755(4) ?
C4 N2 C15 5_677 . 8_655 62.5318(2) ?
C4 N2 C16 5_677 . . 115.3775(4) ?
C4 N2 C16 5_677 . 8_655 74.2109(4) ?
C5 N2 C5 4_577 . 5_677 138.0412(4) ?
C5 N2 C6 4_577 . 4_577 132.31 ?
C5 N2 C6 4_577 . 5_677 94.5435(4) ?
C5 N2 C11 4_577 . . 78.6261(4) ?
C5 N2 C12 4_577 . . 31.97043(18) ?
C5 N2 C15 4_577 . . 123.37 ?
C5 N2 C15 4_577 . 8_655 95.3370(3) ?
C5 N2 C16 4_577 . . 116.5715(5) ?
C5 N2 C16 4_577 . 8_655 30.83475(15) ?
C5 N2 C6 5_677 . 4_577 82.0355(4) ?
C5 N2 C6 5_677 . 5_677 120.24 ?
C5 N2 C11 5_677 . . 123.61024(17) ?
C5 N2 C12 5_677 . . 118.0056(5) ?
C5 N2 C15 5_677 . . 83.7470(3) ?
C5 N2 C15 5_677 . 8_655 112.31 ?
C5 N2 C16 5_677 . . 26.68215(18) ?
C5 N2 C16 5_677 . 8_655 112.8540(5) ?
C6 N2 C6 4_577 . 5_677 38.9053(4) ?
C6 N2 C11 4_577 . . 54.2678(5) ?
C6 N2 C12 4_577 . . 159.9 ?
C6 N2 C15 4_577 . . 75.02216(15) ?
C6 N2 C15 4_577 . 8_655 86.82058(12) ?
C6 N2 C16 4_577 . . 89.8171(4) ?
C6 N2 C16 4_577 . 8_655 127.15176(19) ?
C6 N2 C11 5_677 . . 24.86370(15) ?
C6 N2 C12 5_677 . . 121.4754(5) ?
C6 N2 C15 5_677 . . 87.43116(13) ?
C6 N2 C15 5_677 . 8_655 79.69 ?
C6 N2 C16 5_677 . . 120.31 ?
C6 N2 C16 5_677 . 8_655 101.2730(3) ?
C11 N2 C12 . . . 109.9850(6) ?
C11 N2 C15 . . . 112.1197(2) ?
C11 N2 C15 . . 8_655 100.0820(3) ?
C11 N2 C16 . . . 111.1232(3) ?
C11 N2 C16 . . 8_655 77.8213(4) ?
C12 N2 C15 . . . 104.0640(2) ?
C12 N2 C15 . . 8_655 83.92687(14) ?
C12 N2 C16 . . . 108.8621(5) ?
C12 N2 C16 . . 8_655 49.1937(3) ?
C15 N2 C15 . . 8_655 29.5016(3) ?
C15 N2 C16 . . . 110.4208(5) ?
C15 N2 C16 . . 8_655 152.5 ?
C15 N2 C16 8_655 . . 138.55148(18) ?
C15 N2 C16 8_655 . 8_655 126.0608(4) ?
C16 N2 C16 . . 8_655 87.7987(7) ?
H9 H2 H25 8_655 . 5_677 84.9326(5) ?
H9 H2 H32 8_655 . 4_577 53.3062(5) ?
H9 H2 C12 8_655 . 5_677 45.22 ?
H25 H2 H32 5_677 . 4_577 34.28 ?
H25 H2 C12 5_677 . 5_677 110.9889(4) ?
H32 H2 C12 4_577 . 5_677 78.0364(3) ?
H6 H3 H26 8_655 . 5_677 107.9333(2) ?
H6 H3 H28 8_655 . 4_577 64.3757(4) ?
H26 H3 H28 5_677 . 4_577 65.8705(3) ?
H27 H4 H27 4_577 . 5_677 51.0938(5) ?
H5 H5 H29 8_655 . 4_577 77.41742(15) ?
H5 H5 H29 8_655 . 5_677 68.5899(2) ?
H29 H5 H29 4_577 . 5_677 8.83 ?
H3 H6 H28 8_655 . 5_677 58.55 ?
H7 H7 H30 8_655 . 4_577 62.2200(3) ?
H7 H7 H30 8_655 . 5_677 111.6308(2) ?
H30 H7 H30 4_577 . 5_677 49.4108(5) ?
H2 H9 H24 8_655 . 4_577 141.02209(11) ?
H2 H9 H32 8_655 . 5_677 38.86 ?
H2 H9 C12 8_655 . 4_577 52.4549(5) ?
H24 H9 H32 4_577 . 5_677 125.28980(16) ?
H24 H9 C12 4_577 . 4_577 91.4717(6) ?
H32 H9 C12 5_677 . 4_577 73.2696(3) ?
H33 H11 C16 5_677 . 5_677 154.4986(2) ?
H22 H13 C11 5_677 . 5_677 157.23215(17) ?
H19 H17 C9 5_677 . 5_677 169.88 ?
H15 H20 C7 5_677 . 5_677 170.18 ?
H1 H24 H9 5_677 . 4_577 93.7628(3) ?
H2 H25 H32 5_677 . 8_655 57.9966(5) ?
H3 H26 H28 5_677 . 8_655 58.06226(16) ?
H4 H27 H27 4_577 . 8_655 64.4531(3) ?
H3 H28 H6 4_577 . 5_677 57.0740(3) ?
H3 H28 H26 4_577 . 8_655 56.0674(3) ?
H3 H28 C3 4_577 . 4_577 96.6542(2) ?
H3 H28 C13 4_577 . 8_655 111.5790(4) ?
H6 H28 H26 5_677 . 8_655 96.1309(3) ?
H6 H28 C3 5_677 . 4_577 128.2 ?
H6 H28 C13 5_677 . 8_655 165.73 ?
H26 H28 C3 8_655 . 4_577 103.7630(5) ?
H26 H28 C13 8_655 . 8_655 82.1372(4) ?
C3 H28 C13 4_577 . 8_655 40.01091(13) ?
H5 H29 H5 4_577 . 5_677 33.9928(4) ?
H5 H29 H29 4_577 . 8_655 102.58260(15) ?
H5 H29 C2 4_577 . 4_577 122.3134(5) ?
H5 H29 C2 4_577 . 5_677 142.05544(19) ?
H5 H29 H29 5_677 . 8_655 68.5898(2) ?
H5 H29 C2 5_677 . 4_577 156.29608(11) ?
H5 H29 C2 5_677 . 5_677 108.0674(6) ?
H29 H29 C2 8_655 . 4_577 135.0939(3) ?
H29 H29 C2 8_655 . 5_677 39.4853(3) ?
C2 H29 C2 4_577 . 5_677 95.6086(7) ?
H7 H30 H7 4_577 . 5_677 6.15 ?
H7 H30 H30 4_577 . 8_655 62.2200(3) ?
H7 H30 C1 4_577 . 4_577 105.3377(2) ?
H7 H30 C15 4_577 . 8_655 131.22609(18) ?
H7 H30 H30 5_677 . 8_655 68.3691(2) ?
H7 H30 C1 5_677 . 4_577 102.7321(2) ?
H7 H30 C15 5_677 . 8_655 132.73804(17) ?
H30 H30 C1 8_655 . 4_577 118.3640(3) ?
H30 H30 C15 8_655 . 8_655 96.54 ?
C1 H30 C15 4_577 . 8_655 43.9675(3) ?
H8 H31 C1 5_677 . 5_677 79.2561(5) ?
H2 H32 H9 4_577 . 5_677 87.8358(6) ?
H2 H32 H25 4_577 . 8_655 87.7186(4) ?
H2 H32 C12 4_577 . 8_655 59.4473(2) ?
H9 H32 H25 5_677 . 8_655 153.46368(15) ?
H9 H32 C12 5_677 . 8_655 49.0036(4) ?
H25 H32 C12 8_655 . 8_655 143.7550(4) ?
H10 H34 C5 5_677 . 5_677 77.1451(5) ?
N1 C1 H30 . . 4_577 85.24141(19) ?
N1 C1 H31 . . 5_677 75.8663(5) ?
N1 C1 C1 . . 8_655 72.0138(2) ?
N1 C1 C2 . . . 107.5882(3) ?
N1 C1 C14 . . 5_677 82.92461(14) ?
N1 C1 C15 . . 4_577 41.09743(10) ?
N1 C1 C15 . . 5_677 4.95 ?
H30 C1 H31 4_577 . 5_677 93.8863(4) ?
H30 C1 C1 4_577 . 8_655 61.6360(3) ?
H30 C1 C2 4_577 . . 140.4186(3) ?
H30 C1 C14 4_577 . 5_677 137.9289(4) ?
H30 C1 C15 4_577 . 4_577 67.7396(3) ?
H30 C1 C15 4_577 . 5_677 82.3435(2) ?
H31 C1 C1 5_677 . 8_655 140.6345(3) ?
H31 C1 C2 5_677 . . 125.3139(2) ?
H31 C1 C14 5_677 . 5_677 121.67 ?
H31 C1 C15 5_677 . 4_577 113.5727(6) ?
H31 C1 C15 5_677 . 5_677 80.1274(5) ?
C1 C1 C2 8_655 . . 86.34 ?
C1 C1 C14 8_655 . 5_677 76.31062(15) ?
C1 C1 C15 8_655 . 4_577 30.9197(3) ?
C1 C1 C15 8_655 . 5_677 67.1128(2) ?
C2 C1 C14 . . 5_677 24.75633(16) ?
C2 C1 C15 . . 4_577 97.1931(2) ?
C2 C1 C15 . . 5_677 107.3283(3) ?
C14 C1 C15 5_677 . 4_577 77.06786(15) ?
C14 C1 C15 5_677 . 5_677 82.57193(15) ?
C15 C1 C15 4_577 . 5_677 36.19 ?
H29 C2 H29 4_577 . 5_677 5.42 ?
H29 C2 C1 4_577 . . 107.8018(2) ?
H29 C2 C2 4_577 . 8_655 44.9061(3) ?
H29 C2 C3 4_577 . . 87.3619(6) ?
H29 C2 C3 4_577 . 8_655 121.1928(3) ?
H29 C2 C14 4_577 . 4_577 81.6700(7) ?
H29 C2 C14 4_577 . 5_677 112.0248(6) ?
H29 C2 C1 5_677 . . 106.4945(2) ?
H29 C2 C2 5_677 . 8_655 39.4853(3) ?
H29 C2 C3 5_677 . . 82.5956(6) ?
H29 C2 C3 5_677 . 8_655 117.4203(3) ?
H29 C2 C14 5_677 . 4_577 76.2497(7) ?
H29 C2 C14 5_677 . 5_677 106.6052(6) ?
C1 C2 C2 . . 8_655 93.66 ?
C1 C2 C3 . . . 105.2927(3) ?
C1 C2 C3 . . 8_655 107.2079(4) ?
C1 C2 C14 . . 4_577 80.9401(2) ?
C1 C2 C14 . . 5_677 72.7665(3) ?
C2 C2 C3 8_655 . . 49.2159(3) ?
C2 C2 C3 8_655 . 8_655 87.43 ?
C2 C2 C14 8_655 . 4_577 36.7698(3) ?
C2 C2 C14 8_655 . 5_677 67.1284(2) ?
C3 C2 C3 . . 8_655 38.2144(3) ?
C3 C2 C14 . . 4_577 28.02942(18) ?
C3 C2 C14 . . 5_677 36.18 ?
C3 C2 C14 8_655 . 4_577 59.3250(2) ?
C3 C2 C14 8_655 . 5_677 41.6340(2) ?
C14 C2 C14 4_577 . 5_677 30.36 ?
H28 C3 C2 4_577 . . 109.5286(5) ?
H28 C3 C2 4_577 . 8_655 66.17900(19) ?
H28 C3 C3 4_577 . 8_655 158.7327(2) ?
H28 C3 C4 4_577 . . 78.9356(3) ?
H28 C3 C13 4_577 . 4_577 163.78883(15) ?
H28 C3 C13 4_577 . 5_677 81.3249(4) ?
H28 C3 C14 4_577 . 4_577 85.2171(4) ?
H28 C3 C14 4_577 . 5_677 114.3102(5) ?
C2 C3 C2 . . 8_655 43.3539(3) ?
C2 C3 C3 . . 8_655 49.2159(3) ?
C2 C3 C4 . . . 105.5840(4) ?
C2 C3 C13 . . 4_577 70.3506(5) ?
C2 C3 C13 . . 5_677 144.73927(10) ?
C2 C3 C14 . . 4_577 35.85 ?
C2 C3 C14 . . 5_677 20.81720(13) ?
C2 C3 C3 8_655 . 8_655 92.57 ?
C2 C3 C4 8_655 . . 97.4978(5) ?
C2 C3 C13 8_655 . 4_577 112.0716(2) ?
C2 C3 C13 8_655 . 5_677 133.4923(2) ?
C2 C3 C14 8_655 . 4_577 32.54134(15) ?
C2 C3 C14 8_655 . 5_677 52.8416(3) ?
C3 C3 C4 8_655 . . 104.30112(15) ?
C3 C3 C13 8_655 . 4_577 25.3409(3) ?
C3 C3 C13 8_655 . 5_677 115.4107(3) ?
C3 C3 C14 8_655 . 4_577 75.53691(16) ?
C3 C3 C14 8_655 . 5_677 46.0528(3) ?
C4 C3 C13 . . 4_577 85.4713(4) ?
C4 C3 C13 . . 5_677 41.9461(3) ?
C4 C3 C14 . . 4_577 75.3605(4) ?
C4 C3 C14 . . 5_677 86.4245(4) ?
C13 C3 C13 4_577 . 5_677 90.0697(5) ?
C13 C3 C14 4_577 . 4_577 86.5890(3) ?
C13 C3 C14 4_577 . 5_677 59.7602(4) ?
C13 C3 C14 5_677 . 4_577 117.25639(10) ?
C13 C3 C14 5_677 . 5_677 123.96124(17) ?
C14 C3 C14 4_577 . 5_677 29.48408(17) ?
N1 C4 N1 . . 8_655 10.74 ?
N1 C4 N2 . . 4_577 21.88552(16) ?
N1 C4 N2 . . 5_677 25.66191(15) ?
N1 C4 C3 . . . 107.7889(4) ?
N1 C4 C5 . . 8_655 79.9961(4) ?
N1 C4 C12 . . 5_677 108.7920(3) ?
N1 C4 C13 . . 5_677 125.6403(4) ?
N1 C4 C14 . . 4_577 82.8860(3) ?
N1 C4 C15 . . 4_577 38.4329(2) ?
N1 C4 N2 8_655 . 4_577 23.89300(13) ?
N1 C4 N2 8_655 . 5_677 24.21410(16) ?
N1 C4 C3 8_655 . . 114.5978(3) ?
N1 C4 C5 8_655 . 8_655 72.9767(4) ?
N1 C4 C12 8_655 . 5_677 104.6681(3) ?
N1 C4 C13 8_655 . 5_677 134.1965(3) ?
N1 C4 C14 8_655 . 4_577 87.2799(2) ?
N1 C4 C15 8_655 . 4_577 34.6207(2) ?
N2 C4 N2 4_577 . 5_677 7.77 ?
N2 C4 C3 4_577 . . 124.0954(4) ?
N2 C4 C5 4_577 . 8_655 63.6176(5) ?
N2 C4 C12 4_577 . 5_677 87.9908(5) ?
N2 C4 C13 4_577 . 5_677 136.2349(4) ?
N2 C4 C14 4_577 . 4_577 103.2537(4) ?
N2 C4 C15 4_577 . 4_577 58.3071(3) ?
N2 C4 C3 5_677 . . 131.1814(4) ?
N2 C4 C5 5_677 . 8_655 56.6052(4) ?
N2 C4 C12 5_677 . 5_677 83.1429(4) ?
N2 C4 C13 5_677 . 5_677 144.0060(3) ?
N2 C4 C14 5_677 . 4_577 108.4668(4) ?
N2 C4 C15 5_677 . 4_577 58.6089(4) ?
C3 C4 C5 . . 8_655 172.17 ?
C3 C4 C12 . . 5_677 138.5481(3) ?
C3 C4 C13 . . 5_677 22.01 ?
C3 C4 C14 . . 4_577 30.14064(18) ?
C3 C4 C15 . . 4_577 91.1478(4) ?
C5 C4 C12 8_655 . 5_677 35.2878(2) ?
C5 C4 C13 8_655 . 5_677 151.51 ?
C5 C4 C14 8_655 . 4_577 155.18695(16) ?
C5 C4 C15 8_655 . 4_577 94.7230(4) ?
C12 C4 C13 5_677 . 5_677 116.5798(3) ?
C12 C4 C14 5_677 . 4_577 168.04 ?
C12 C4 C15 5_677 . 4_577 130.01033(16) ?
C13 C4 C14 5_677 . 4_577 52.12926(19) ?
C13 C4 C15 5_677 . 4_577 113.1334(4) ?
C14 C4 C15 4_577 . 4_577 61.0083(2) ?
N1 C5 N2 . . 4_577 22.67742(16) ?
N1 C5 N2 . . 5_677 25.15276(18) ?
N1 C5 H34 . . 5_677 122.7460(4) ?
N1 C5 C4 . . 8_655 55.7285(3) ?
N1 C5 C12 . . 4_577 81.0011(3) ?
N1 C5 C16 . . 5_677 101.3273(6) ?
N2 C5 N2 4_577 . 5_677 3.66 ?
N2 C5 H34 4_577 . 5_677 114.4530(4) ?
N2 C5 C4 4_577 . 8_655 70.0665(3) ?
N2 C5 C12 4_577 . 4_577 89.8245(3) ?
N2 C5 C16 4_577 . 5_677 78.8368(4) ?
N2 C5 H34 5_677 . 5_677 115.8750(4) ?
N2 C5 C4 5_677 . 8_655 69.6446(2) ?
N2 C5 C12 5_677 . 4_577 88.1582(2) ?
N2 C5 C16 5_677 . 5_677 76.1769(4) ?
H34 C5 C4 5_677 . 8_655 164.2 ?
H34 C5 C12 5_677 . 4_577 155.49263(14) ?
H34 C5 C16 5_677 . 5_677 77.4276(5) ?
C4 C5 C12 8_655 . 4_577 27.69 ?
C4 C5 C16 8_655 . 5_677 118.2957(5) ?
C12 C5 C16 4_577 . 5_677 105.6757(3) ?
N1 C6 N1 . . 8_655 12.31451(11) ?
N1 C6 N2 . . 4_577 22.81553(16) ?
N1 C6 N2 . . 5_677 25.63237(15) ?
N1 C6 C6 . . 8_655 65.2538(2) ?
N1 C6 C10 . . 4_577 143.4316(4) ?
N1 C6 C10 . . 5_677 129.0798(5) ?
N1 C6 C11 . . 4_577 75.1412(3) ?
N1 C6 C11 . . 5_677 116.8017(2) ?
N1 C6 C7 . . . 115.1110(5) ?
N1 C6 C7 . . 8_655 147.5713(2) ?
N1 C6 N2 8_655 . 4_577 26.52442(18) ?
N1 C6 N2 8_655 . 5_677 24.49159(18) ?
N1 C6 C6 8_655 . 8_655 77.56827(14) ?
N1 C6 C10 8_655 . 4_577 155.6391(3) ?
N1 C6 C10 8_655 . 5_677 141.3488(4) ?
N1 C6 C11 8_655 . 4_577 86.4063(2) ?
N1 C6 C11 8_655 . 5_677 112.2500(2) ?
N1 C6 C7 8_655 . . 126.6627(4) ?
N1 C6 C7 8_655 . 8_655 155.14911(16) ?
N2 C6 N2 4_577 . 5_677 9.58 ?
N2 C6 C6 4_577 . 8_655 65.7593(3) ?
N2 C6 C10 4_577 . 4_577 134.3374(3) ?
N2 C6 C10 4_577 . 5_677 122.4659(5) ?
N2 C6 C11 4_577 . 4_577 65.5245(2) ?
N2 C6 C11 4_577 . 5_677 95.5675(2) ?
N2 C6 C7 4_577 . . 118.8462(6) ?
N2 C6 C7 4_577 . 8_655 155.5899(3) ?
N2 C6 C6 5_677 . 8_655 75.33537(16) ?
N2 C6 C10 5_677 . 4_577 141.1029(3) ?
N2 C6 C10 5_677 . 5_677 130.5127(4) ?
N2 C6 C11 5_677 . 4_577 74.09519(15) ?
N2 C6 C11 5_677 . 5_677 91.17033(15) ?
N2 C6 C7 5_677 . . 128.4068(5) ?
N2 C6 C7 5_677 . 8_655 165.00937(16) ?
C6 C6 C10 8_655 . 4_577 78.36923(13) ?
C6 C6 C10 8_655 . 5_677 63.9606(3) ?
C6 C6 C11 8_655 . 4_577 24.8689(3) ?
C6 C6 C11 8_655 . 5_677 116.8880(3) ?
C6 C6 C7 8_655 . . 53.1700(3) ?
C6 C6 C7 8_655 . 8_655 90.05 ?
C10 C6 C10 4_577 . 5_677 14.40865(13) ?
C10 C6 C11 4_577 . 4_577 70.02084(16) ?
C10 C6 C11 4_577 . 5_677 75.7861(3) ?
C10 C6 C7 4_577 . . 34.08974(19) ?
C10 C6 C7 4_577 . 8_655 27.93290(17) ?
C10 C6 C11 5_677 . 4_577 57.0487(2) ?
C10 C6 C11 5_677 . 5_677 83.6646(4) ?
C10 C6 C7 5_677 . . 24.21891(15) ?
C10 C6 C7 5_677 . 8_655 35.8817(2) ?
C11 C6 C11 4_577 . 5_677 92.0191(5) ?
C11 C6 C7 4_577 . . 58.2005(4) ?
C11 C6 C7 4_577 . 8_655 91.26 ?
C11 C6 C7 5_677 . . 107.8761(3) ?
C11 C6 C7 5_677 . 8_655 92.54 ?
C7 C6 C7 . . 8_655 36.8813(3) ?
C8 C8 C8 4_577 . 5_677 25.4496(3) ?
C8 C8 C8 4_577 . 8_655 90 ?
C8 C8 C9 4_577 . . 43.2119(3) ?
C8 C8 C9 4_577 . 4_577 78.2575(2) ?
C8 C8 C9 4_577 . 5_677 69.7610(3) ?
C8 C8 C9 4_577 . 8_655 27.90737(18) ?
C8 C8 C10 4_577 . 4_577 145.1648(2) ?
C8 C8 C10 4_577 . 5_677 140.3620(3) ?
C8 C8 C7 4_577 . . 148.2088(3) ?
C8 C8 C7 4_577 . 8_655 168.79 ?
C8 C8 C8 5_677 . 8_655 64.5504(3) ?
C8 C8 C9 5_677 . . 24.08778(15) ?
C8 C8 C9 5_677 . 4_577 56.7607(3) ?
C8 C8 C9 5_677 . 5_677 82.7602(4) ?
C8 C8 C9 5_677 . 8_655 45.1708(4) ?
C8 C8 C10 5_677 . 4_577 134.3605(3) ?
C8 C8 C10 5_677 . 5_677 122.7883(4) ?
C8 C8 C7 5_677 . . 123.3096(5) ?
C8 C8 C7 5_677 . 8_655 158.86044(16) ?
C8 C8 C9 8_655 . . 53.6307(3) ?
C8 C8 C9 8_655 . 4_577 32.0125(3) ?
C8 C8 C9 8_655 . 5_677 115.6994(3) ?
C8 C8 C9 8_655 . 8_655 102.49315(14) ?
C8 C8 C10 8_655 . 4_577 84.39 ?
C8 C8 C10 8_655 . 5_677 69.0244(2) ?
C8 C8 C7 8_655 . . 59.4637(3) ?
C8 C8 C7 8_655 . 8_655 96.27 ?
C9 C8 C9 . . 4_577 61.0802(4) ?
C9 C8 C9 . . 5_677 106.8480(3) ?
C9 C8 C9 . . 8_655 48.8625(5) ?
C9 C8 C10 . . 4_577 137.1337(4) ?
C9 C8 C10 . . 5_677 121.9880(5) ?
C9 C8 C7 . . . 111.4610(6) ?
C9 C8 C7 . . 8_655 146.5895(2) ?
C9 C8 C9 4_577 . 5_677 83.6869(6) ?
C9 C8 C9 4_577 . 8_655 101.93151(14) ?
C9 C8 C10 4_577 . 4_577 78.97 ?
C9 C8 C10 4_577 . 5_677 66.09174(19) ?
C9 C8 C7 4_577 . . 70.9734(4) ?
C9 C8 C7 4_577 . 8_655 102.33485(15) ?
C9 C8 C9 5_677 . 8_655 86.89437(14) ?
C9 C8 C10 5_677 . 4_577 81.84 ?
C9 C8 C10 5_677 . 5_677 88.9856(2) ?
C9 C8 C7 5_677 . . 113.4842(2) ?
C9 C8 C7 5_677 . 8_655 99.1040(2) ?
C9 C8 C10 8_655 . 4_577 168.54 ?
C9 C8 C10 8_655 . 5_677 167.72 ?
C9 C8 C7 8_655 . . 156.75688(13) ?
C9 C8 C7 8_655 . 8_655 155.4946(2) ?
C10 C8 C10 4_577 . 5_677 15.36935(16) ?
C10 C8 C7 4_577 . . 34.3435(2) ?
C10 C8 C7 4_577 . 8_655 27.7577(2) ?
C10 C8 C7 5_677 . . 24.49860(15) ?
C10 C8 C7 5_677 . 8_655 36.7597(3) ?
C7 C8 C7 . . 8_655 36.8101(4) ?
H17 C9 C8 5_677 . . 112.2034(2) ?
H17 C9 C8 5_677 . 4_577 143.04 ?
H17 C9 C8 5_677 . 5_677 170.3 ?
H17 C9 C8 5_677 . 8_655 105.80209(17) ?
H17 C9 C9 5_677 . 4_577 123.55 ?
H17 C9 C9 5_677 . 8_655 111.7026(2) ?
H17 C9 C10 5_677 . . 103.5009(3) ?
H17 C9 C10 5_677 . 8_655 99.1281(3) ?
H17 C9 C7 5_677 . 4_577 114.4128(4) ?
C8 C9 C8 . . 4_577 58.5306(3) ?
C8 C9 C8 . . 5_677 73.1519(3) ?
C8 C9 C8 . . 8_655 23.87615(18) ?
C8 C9 C9 . . 4_577 42.7664(3) ?
C8 C9 C9 . . 8_655 53.6307(3) ?
C8 C9 C10 . . . 111.5986(6) ?
C8 C9 C10 . . 8_655 124.7298(5) ?
C8 C9 C7 . . 4_577 126.5178(3) ?
C8 C9 C8 4_577 . 5_677 32.29 ?
C8 C9 C8 4_577 . 8_655 78.06844(14) ?
C8 C9 C9 4_577 . 4_577 76.15337(15) ?
C8 C9 C9 4_577 . 8_655 32.0125(3) ?
C8 C9 C10 4_577 . . 57.8411(3) ?
C8 C9 C10 4_577 . 8_655 68.8769(2) ?
C8 C9 C7 4_577 . 4_577 68.5556(2) ?
C8 C9 C8 5_677 . 8_655 82.33150(13) ?
C8 C9 C9 5_677 . 4_577 65.99554(12) ?
C8 C9 C9 5_677 . 8_655 64.3006(3) ?
C8 C9 C10 5_677 . . 66.8020(2) ?
C8 C9 C10 5_677 . 8_655 71.3746(2) ?
C8 C9 C7 5_677 . 4_577 57.3916(3) ?
C8 C9 C9 8_655 . 4_577 27.1100(2) ?
C8 C9 C9 8_655 . 8_655 77.50686(14) ?
C8 C9 C10 8_655 . . 134.5201(4) ?
C8 C9 C10 8_655 . 8_655 146.8276(3) ?
C8 C9 C7 8_655 . 4_577 139.7037(2) ?
C9 C9 C9 4_577 . 8_655 90 ?
C9 C9 C10 4_577 . . 131.4793(3) ?
C9 C9 C10 4_577 . 8_655 137.3215(3) ?
C9 C9 C7 4_577 . 4_577 118.9642(4) ?
C9 C9 C10 8_655 . . 59.5386(3) ?
C9 C9 C10 8_655 . 8_655 73.08484(18) ?
C9 C9 C7 8_655 . 4_577 85.3 ?
C10 C9 C10 . . 8_655 13.54618(10) ?
C10 C9 C7 . . 4_577 32.56400(19) ?
C10 C9 C7 8_655 . 4_577 24.05074(11) ?
C6 C10 C6 4_577 . 5_677 37.6702(4) ?
C6 C10 C8 4_577 . 4_577 141.8371(3) ?
C6 C10 C8 4_577 . 5_677 145.9274(2) ?
C6 C10 C9 4_577 . . 159.24442(15) ?
C6 C10 C9 4_577 . 8_655 149.9750(3) ?
C6 C10 C10 4_577 . 8_655 101.63077(13) ?
C6 C10 C11 4_577 . . 54.1638(4) ?
C6 C10 C11 4_577 . 8_655 26.80638(17) ?
C6 C10 C7 4_577 . 4_577 84.6875(3) ?
C6 C10 C7 4_577 . 5_677 65.2172(3) ?
C6 C10 C8 5_677 . 4_577 141.4631(2) ?
C6 C10 C8 5_677 . 5_677 122.4458(4) ?
C6 C10 C9 5_677 . . 122.7851(5) ?
C6 C10 C9 5_677 . 8_655 167.36 ?
C6 C10 C10 5_677 . 8_655 63.9606(3) ?
C6 C10 C11 5_677 . . 23.84422(14) ?
C6 C10 C11 5_677 . 8_655 55.8861(5) ?
C6 C10 C7 5_677 . 4_577 56.4510(3) ?
C6 C10 C7 5_677 . 5_677 83.3775(4) ?
C8 C10 C8 4_577 . 5_677 26.5819(3) ?
C8 C10 C9 4_577 . . 43.1861(3) ?
C8 C10 C9 4_577 . 8_655 26.78671(19) ?
C8 C10 C10 4_577 . 8_655 95.61 ?
C8 C10 C11 4_577 . . 147.2301(3) ?
C8 C10 C11 4_577 . 8_655 148.6222(3) ?
C8 C10 C7 4_577 . 4_577 86.25324(12) ?
C8 C10 C7 4_577 . 5_677 76.64 ?
C8 C10 C9 5_677 . . 24.21246(15) ?
C8 C10 C9 5_677 . 8_655 45.0314(4) ?
C8 C10 C10 5_677 . 8_655 69.0244(2) ?
C8 C10 C11 5_677 . . 121.1181(5) ?
C8 C10 C11 5_677 . 8_655 170.7 ?
C8 C10 C7 5_677 . 4_577 66.52394(18) ?
C8 C10 C7 5_677 . 5_677 88.6952(2) ?
C9 C10 C9 . . 8_655 47.3765(5) ?
C9 C10 C10 . . 8_655 59.5386(3) ?
C9 C10 C11 . . . 110.7707(6) ?
C9 C10 C11 . . 8_655 165.04 ?
C9 C10 C7 . . 4_577 75.2304(4) ?
C9 C10 C7 . . 5_677 112.9077(2) ?
C9 C10 C10 8_655 . 8_655 106.91517(18) ?
C9 C10 C11 8_655 . . 155.53537(13) ?
C9 C10 C11 8_655 . 8_655 136.0075(4) ?
C9 C10 C7 8_655 . 4_577 110.9138(2) ?
C9 C10 C7 8_655 . 5_677 93.6538(3) ?
C10 C10 C11 8_655 . . 52.7590(3) ?
C10 C10 C11 8_655 . 8_655 114.4162(3) ?
C10 C10 C7 8_655 . 4_577 41.4412(3) ?
C10 C10 C7 8_655 . 5_677 115.5602(3) ?
C11 C10 C11 . . 8_655 61.6572(6) ?
C11 C10 C7 . . 4_577 64.6535(4) ?
C11 C10 C7 . . 5_677 107.2145(3) ?
C11 C10 C7 8_655 . 4_577 109.8226(3) ?
C11 C10 C7 8_655 . 5_677 82.0392(2) ?
C7 C10 C7 4_577 . 5_677 74.1190(6) ?
N2 C11 H13 . . 5_677 99.4291(3) ?
N2 C11 C6 . . 4_577 60.2077(2) ?
N2 C11 C6 . . 5_677 63.9660(2) ?
N2 C11 C10 . . . 115.2271(6) ?
N2 C11 C10 . . 8_655 127.1540(5) ?
N2 C11 C11 . . 8_655 65.3097(2) ?
N2 C11 C7 . . 4_577 123.2768(4) ?
H13 C11 C6 5_677 . 4_577 123.98732(15) ?
H13 C11 C6 5_677 . 5_677 159.45073(16) ?
H13 C11 C10 5_677 . . 107.14736(18) ?
H13 C11 C10 5_677 . 8_655 106.85921(19) ?
H13 C11 C11 5_677 . 8_655 99.74667(11) ?
H13 C11 C7 5_677 . 4_577 129.67 ?
C6 C11 C6 4_577 . 5_677 38.24 ?
C6 C11 C10 4_577 . . 55.8153(3) ?
C6 C11 C10 4_577 . 8_655 67.0651(3) ?
C6 C11 C11 4_577 . 8_655 24.8689(3) ?
C6 C11 C7 4_577 . 4_577 68.44450(11) ?
C6 C11 C10 5_677 . . 72.4910(3) ?
C6 C11 C10 5_677 . 8_655 77.4074(2) ?
C6 C11 C11 5_677 . 8_655 63.1120(3) ?
C6 C11 C7 5_677 . 4_577 61.05102(11) ?
C10 C11 C10 . . 8_655 12.82 ?
C10 C11 C11 . . 8_655 52.7590(3) ?
C10 C11 C7 . . 4_577 33.82816(19) ?
C10 C11 C11 8_655 . 8_655 65.5838(3) ?
C10 C11 C7 8_655 . 4_577 26.58836(18) ?
C11 C11 C7 8_655 . 4_577 78.43209(13) ?
N1 C12 N2 4_577 . . 21.79362(17) ?
N1 C12 H2 4_577 . 5_677 121.3145(5) ?
N1 C12 H9 4_577 . 4_577 156.29 ?
N1 C12 H32 4_577 . 8_655 140.72 ?
N1 C12 C4 4_577 . 5_677 52.36882(18) ?
N1 C12 C5 4_577 . 4_577 69.3204(4) ?
N1 C12 C13 4_577 . . 92.1667(4) ?
N1 C12 C16 4_577 . 8_655 78.0762(3) ?
N2 C12 H2 . . 5_677 107.1787(5) ?
N2 C12 H9 . . 4_577 161.55 ?
N2 C12 H32 . . 8_655 118.9347(3) ?
N2 C12 C4 . . 5_677 71.8389(3) ?
N2 C12 C5 . . 4_577 58.2051(4) ?
N2 C12 C13 . . . 107.7810(4) ?
N2 C12 C16 . . 8_655 57.84963(16) ?
H2 C12 H9 5_677 . 4_577 82.3217(5) ?
H2 C12 H32 5_677 . 8_655 42.5163(3) ?
H2 C12 C4 5_677 . 5_677 113.1402(3) ?
H2 C12 C5 5_677 . 4_577 116.2355(4) ?
H2 C12 C13 5_677 . . 82.8436(4) ?
H2 C12 C16 5_677 . 8_655 83.1754(4) ?
H9 C12 H32 4_577 . 8_655 57.72668(15) ?
H9 C12 C4 4_577 . 5_677 119.7008(3) ?
H9 C12 C5 4_577 . 4_577 103.5143(4) ?
H9 C12 C13 4_577 . . 88.8084(3) ?
H9 C12 C16 4_577 . 8_655 109.19852(17) ?
H32 C12 C4 8_655 . 5_677 153.98376(16) ?
H32 C12 C5 8_655 . 4_577 87.2310(4) ?
H32 C12 C13 8_655 . . 114.5677(4) ?
H32 C12 C16 8_655 . 8_655 65.6546(4) ?
C4 C12 C5 5_677 . 4_577 117.0196(3) ?
C4 C12 C13 5_677 . . 41.7112(3) ?
C4 C12 C16 5_677 . 8_655 129.6854(4) ?
C5 C12 C13 4_577 . . 158.2 ?
C5 C12 C16 4_577 . 8_655 34.23919(11) ?
C13 C12 C16 . . 8_655 155.4217(2) ?
H28 C13 C3 8_655 . 4_577 97.0122(6) ?
H28 C13 C3 8_655 . 5_677 58.6641(6) ?
H28 C13 C4 8_655 . 5_677 97.8040(4) ?
H28 C13 C12 8_655 . . 107.4391(4) ?
H28 C13 C13 8_655 . 8_655 121.7423(3) ?
H28 C13 C14 8_655 . . 77.1046(6) ?
H28 C13 C14 8_655 . 8_655 59.3195(5) ?
C3 C13 C3 4_577 . 5_677 39.25 ?
C3 C13 C4 4_577 . 5_677 105.79273(16) ?
C3 C13 C12 4_577 . . 122.26494(14) ?
C3 C13 C13 4_577 . 8_655 25.3409(3) ?
C3 C13 C14 4_577 . . 31.49023(19) ?
C3 C13 C14 4_577 . 8_655 48.95136(13) ?
C3 C13 C4 5_677 . 5_677 116.0488(3) ?
C3 C13 C12 5_677 . . 137.7218(3) ?
C3 C13 C13 5_677 . 8_655 64.5894(3) ?
C3 C13 C14 5_677 . . 35.71 ?
C3 C13 C14 5_677 . 8_655 35.23975(17) ?
C4 C13 C12 5_677 . . 21.71 ?
C4 C13 C13 5_677 . 8_655 95.25 ?
C4 C13 C14 5_677 . . 84.5227(4) ?
C4 C13 C14 5_677 . 8_655 80.8520(4) ?
C12 C13 C13 . . 8_655 105.16550(16) ?
C12 C13 C14 . . . 105.5413(4) ?
C12 C13 C14 . . 8_655 102.4896(4) ?
C13 C13 C14 8_655 . . 48.0776(3) ?
C13 C13 C14 8_655 . 8_655 67.3548(2) ?
C14 C13 C14 . . 8_655 19.28 ?
C1 C14 C2 5_677 . 4_577 99.45515(19) ?
C1 C14 C2 5_677 . 5_677 82.47719(15) ?
C1 C14 C3 5_677 . 4_577 144.4138(3) ?
C1 C14 C3 5_677 . 5_677 144.37715(16) ?
C1 C14 C4 5_677 . 4_577 75.03 ?
C1 C14 C13 5_677 . . 128.69766(17) ?
C1 C14 C13 5_677 . 8_655 119.2260(3) ?
C1 C14 C14 5_677 . 8_655 103.68936(15) ?
C1 C14 C15 5_677 . . 24.70623(16) ?
C2 C14 C2 4_577 . 5_677 76.1017(6) ?
C2 C14 C3 4_577 . 4_577 116.12267(11) ?
C2 C14 C3 4_577 . 5_677 67.8334(5) ?
C2 C14 C4 4_577 . 4_577 147.21 ?
C2 C14 C13 4_577 . . 79.4516(6) ?
C2 C14 C13 4_577 . 8_655 138.17619(15) ?
C2 C14 C14 4_577 . 8_655 36.7698(3) ?
C2 C14 C15 4_577 . . 105.0299(2) ?
C2 C14 C3 5_677 . 4_577 105.82452(18) ?
C2 C14 C3 5_677 . 5_677 123.00197(15) ?
C2 C14 C4 5_677 . 4_577 133.2248(5) ?
C2 C14 C13 5_677 . . 143.29 ?
C2 C14 C13 5_677 . 8_655 121.5102(4) ?
C2 C14 C14 5_677 . 8_655 112.8715(2) ?
C2 C14 C15 5_677 . . 107.1834(3) ?
C3 C14 C3 4_577 . 5_677 58.4102(5) ?
C3 C14 C4 4_577 . 4_577 74.49889(18) ?
C3 C14 C13 4_577 . . 61.9208(4) ?
C3 C14 C13 4_577 . 8_655 27.5 ?
C3 C14 C14 4_577 . 8_655 104.46307(16) ?
C3 C14 C15 4_577 . . 131.9797(3) ?
C3 C14 C4 5_677 . 4_577 97.5695(3) ?
C3 C14 C13 5_677 . . 20.32663(13) ?
C3 C14 C13 5_677 . 8_655 71.2885(5) ?
C3 C14 C14 5_677 . 8_655 46.0529(3) ?
C3 C14 C15 5_677 . . 123.6143(3) ?
C4 C14 C13 4_577 . . 79.5099(5) ?
C4 C14 C13 4_577 . 8_655 47.0187(3) ?
C4 C14 C14 4_577 . 8_655 112.0637(2) ?
C4 C14 C15 4_577 . . 57.48362(17) ?
C13 C14 C13 . . 8_655 64.5676(5) ?
C13 C14 C14 . . 8_655 48.0776(3) ?
C13 C14 C15 . . . 105.3330(3) ?
C13 C14 C14 8_655 . 8_655 112.6452(2) ?
C13 C14 C15 8_655 . . 104.4988(4) ?
C14 C14 C15 8_655 . . 93.67 ?
N1 C15 N1 4_577 . 5_677 19.01633(15) ?
N1 C15 N2 4_577 . . 13.81 ?
N1 C15 N2 4_577 . 8_655 23.2102(2) ?
N1 C15 H30 4_577 . 8_655 121.8873(3) ?
N1 C15 C1 4_577 . 4_577 87.6691(6) ?
N1 C15 C1 4_577 . 5_677 169.58 ?
N1 C15 C4 4_577 . 4_577 71.4231(4) ?
N1 C15 C14 4_577 . . 103.8876(3) ?
N1 C15 C15 4_577 . 8_655 56.7552(3) ?
N1 C15 N2 5_677 . . 5.29 ?
N1 C15 N2 5_677 . 8_655 4.27 ?
N1 C15 H30 5_677 . 8_655 131.04076(18) ?
N1 C15 C1 5_677 . 4_577 106.6842(5) ?
N1 C15 C1 5_677 . 5_677 171.26 ?
N1 C15 C4 5_677 . 4_577 60.2695(2) ?
N1 C15 C14 5_677 . . 107.6441(3) ?
N1 C15 C15 5_677 . 8_655 75.77151(16) ?
N2 C15 N2 . . 8_655 9.4 ?
N2 C15 H30 . . 8_655 128.1646(2) ?
N2 C15 C1 . . 4_577 101.4660(5) ?
N2 C15 C1 . . 5_677 176.55 ?
N2 C15 C4 . . 4_577 63.8161(3) ?
N2 C15 C14 . . . 107.5960(3) ?
N2 C15 C15 . . 8_655 70.5468(2) ?
N2 C15 H30 8_655 . 8_655 131.68286(17) ?
N2 C15 C1 8_655 . 4_577 110.8707(4) ?
N2 C15 C1 8_655 . 5_677 167.15614(13) ?
N2 C15 C4 8_655 . 4_577 58.85930(19) ?
N2 C15 C14 8_655 . . 109.0730(3) ?
N2 C15 C15 8_655 . 8_655 79.95159(12) ?
H30 C15 C1 8_655 . 4_577 63.08789(17) ?
H30 C15 C1 8_655 . 5_677 53.6890(2) ?
H30 C15 C4 8_655 . 4_577 166.09412(11) ?
H30 C15 C14 8_655 . . 114.7586(4) ?
H30 C15 C15 8_655 . 8_655 83.46 ?
C1 C15 C1 4_577 . 5_677 81.9674(6) ?
C1 C15 C4 4_577 . 4_577 125.16213(15) ?
C1 C15 C14 4_577 . . 76.44358(18) ?
C1 C15 C15 4_577 . 8_655 30.9198(3) ?
C1 C15 C4 5_677 . 4_577 113.9485(3) ?
C1 C15 C14 5_677 . . 72.7218(3) ?
C1 C15 C15 5_677 . 8_655 112.8871(2) ?
C4 C15 C14 4_577 . . 61.5082(4) ?
C4 C15 C15 4_577 . 8_655 108.9758(2) ?
C14 C15 C15 . . 8_655 86.33 ?
N2 C16 N2 . . 8_655 7.25 ?
N2 C16 H11 . . 5_677 125.7558(4) ?
N2 C16 C5 . . 5_677 77.1409(6) ?
N2 C16 C12 . . 8_655 76.3965(4) ?
N2 C16 H11 8_655 . 5_677 132.3513(4) ?
N2 C16 C5 8_655 . 5_677 70.3284(6) ?
N2 C16 C12 8_655 . 8_655 72.9567(4) ?
H11 C16 C5 5_677 . 5_677 156.8603(2) ?
H11 C16 C12 5_677 . 8_655 139.7387(3) ?
C5 C16 C12 5_677 . 8_655 40.0852(3) ?
H20 C7 C6 5_677 . . 115.0679(2) ?
H20 C7 C6 5_677 . 8_655 103.06195(15) ?
H20 C7 C8 5_677 . . 103.6367(3) ?
H20 C7 C8 5_677 . 8_655 94.5094(3) ?
H20 C7 C9 5_677 . 4_577 108.8142(4) ?
H20 C7 C10 5_677 . 4_577 153.92 ?
H20 C7 C10 5_677 . 5_677 170.04 ?
H20 C7 C11 5_677 . 4_577 118.16793(19) ?
H20 C7 C7 5_677 . 8_655 113.9236(3) ?
C6 C7 C6 . . 8_655 36.7788(3) ?
C6 C7 C8 . . . 110.8916(6) ?
C6 C7 C8 . . 8_655 134.2292(4) ?
C6 C7 C9 . . 4_577 133.1486(2) ?
C6 C7 C10 . . 4_577 61.2227(3) ?
C6 C7 C10 . . 5_677 72.4035(3) ?
C6 C7 C11 . . 4_577 53.3550(4) ?
C6 C7 C7 . . 8_655 53.1700(3) ?
C6 C7 C8 8_655 . . 145.6468(3) ?
C6 C7 C8 8_655 . 8_655 162.40189(13) ?
C6 C7 C9 8_655 . 4_577 142.4797(2) ?
C6 C7 C10 8_655 . 4_577 87.67 ?
C6 C7 C10 8_655 . 5_677 86.85 ?
C6 C7 C11 8_655 . 4_577 26.40414(19) ?
C6 C7 C7 8_655 . 8_655 89.95 ?
C8 C7 C8 . . 8_655 24.2626(2) ?
C8 C7 C9 . . 4_577 40.4710(3) ?
C8 C7 C10 . . 4_577 59.4034(3) ?
C8 C7 C10 . . 5_677 66.8063(2) ?
C8 C7 C11 . . 4_577 138.1722(3) ?
C8 C7 C7 . . 8_655 59.4637(3) ?
C8 C7 C9 8_655 . 4_577 23.5 ?
C8 C7 C10 8_655 . 4_577 76.71644(17) ?
C8 C7 C10 8_655 . 5_677 75.6008(2) ?
C8 C7 C11 8_655 . 4_577 139.8439(3) ?
C8 C7 C7 8_655 . 8_655 83.73 ?
C9 C7 C10 4_577 . 4_577 72.2057(3) ?
C9 C7 C10 4_577 . 5_677 62.2956(3) ?
C9 C7 C11 4_577 . 4_577 117.0462(4) ?
C9 C7 C7 4_577 . 8_655 94.7 ?
C10 C7 C10 4_577 . 5_677 23 ?
C10 C7 C11 4_577 . 4_577 81.5183(3) ?
C10 C7 C7 4_577 . 8_655 41.4413(3) ?
C10 C7 C11 5_677 . 4_577 71.3724(2) ?
C10 C7 C7 5_677 . 8_655 64.4398(3) ?
C11 C7 C7 4_577 . 8_655 101.56792(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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C5 H1 C1 8_655 . 8_655 1.29 1.87 2.4278 98.68 ?
C5 H1 C2 8_655 . 8_655 1.29 2.30 3.1195 117.66 ?
C5 H1 C3 8_655 . . 1.29 2.14 2.7271 102.14 ?
C5 H1 C13 8_655 . 5_677 1.29 1.81 2.2711 92.53 ?
C5 H1 C14 8_655 . 4_577 1.29 2.08 2.6765 102.49 ?
C12 H1 C1 5_677 . 8_655 1.14 1.87 2.3314 98.87 ?
C12 H1 C2 5_677 . 8_655 1.14 2.30 2.6277 93.52 ?
C5 H2 C3 8_655 . . 1.26 2.18 2.7271 101.25 ?
C5 H2 C12 8_655 . 4_577 1.26 2.16 2.5437 92.08 ?
C5 H2 C13 8_655 . 4_577 1.26 2.30 2.9947 111.26 ?
C5 H2 C13 8_655 . 5_677 1.26 1.60 2.2711 104.62 ?
C12 H2 C16 5_677 . 5_677 0.70 2.29 2.4089 91.49 ?
C16 H2 C3 4_577 . . 1.29 2.18 3.1236 125.98 ?
C16 H2 C13 4_577 . 4_577 1.29 2.30 3.1353 119.08 ?
C16 H2 C13 4_577 . 5_677 1.29 1.60 2.6359 131.39 ?
C16 H2 C14 4_577 . 4_577 1.29 2.47 3.1214 107.78 ?
C1 H8 O1 . . 6_556 1.11 2.434(6) 2.934(6) 105.70(12) ?
C1 H8 O6 . . 6_556 1.11 2.104(5) 3.036(5) 139.88(15) ?
C5 H9 C3 . . 8_655 1.11 2.21 2.7271 105.38 ?
C5 H9 C13 . . 4_577 1.11 1.64 2.2711 109.92 ?
C5 H11 C16 . . 4_577 1.11 1.96 2.3333 94.96 ?
C11 H12 C1 5_677 . 8_655 1.36 2.01 2.7003 104.80 ?
C6 H13 C16 . . 4_577 1.11 1.58 2.0514 97.62 ?
C11 H13 C16 5_677 . 4_577 0.50 1.58 1.7672 103.34 ?
C11 H13 C16 5_677 . 5_677 0.50 2.39 2.4533 90.88 ?
C11 H14 C8 4_577 . . 1.25 2.15 2.7545 104.83 ?
C11 H14 C8 4_577 . 8_655 1.25 1.74 2.5766 117.95 ?
C11 H14 C9 4_577 . 4_577 1.25 1.55 2.5363 129.51 ?
C11 H14 C9 4_577 . 5_677 1.25 2.32 2.8632 102.26 ?
C8 H16 Ow1 . . 4_566 1.11 2.38(9) 2.92(5) 108(4) ?
C8 H17 Ow1 . . 1_566 1.11 2.34(7) 3.27(5) 140(4) ?
C8 H17 Ow1 . . 8_666 1.11 2.47(9) 3.31(6) 131(4) ?
C9 H17 Ow1 5_677 . 1_566 0.49 2.34(7) 2.73(6) 140(4) ?
C9 H17 Ow1 5_677 . 8_666 0.49 2.47(9) 2.81(7) 132(4) ?
C9 H18 C10 4_577 . . 1.38 2.17 2.6625 94.23 ?
C9 H18 C10 4_577 . 8_655 1.38 1.92 2.5776 101.49 ?
C9 H18 C7 4_577 . 4_577 1.38 1.70 2.5374 110.37 ?
C9 H18 C7 4_577 . 5_677 1.38 2.34 2.7448 91.14 ?
C9 H19 Ow1 . . 4_566 1.11 2.12(12) 2.81(7) 118(4) ?
C9 H19 Ow1 . . 5_666 1.11 1.91(9) 2.73(6) 127(5) ?
C11 H21 C8 8_655 . 4_577 1.35 1.86 2.5766 105.73 ?
C11 H21 C8 8_655 . 5_677 1.35 2.17 2.7545 100.43 ?
C11 H21 C9 8_655 . . 1.35 2.16 2.8632 107.38 ?
C11 H21 C9 8_655 . 8_655 1.35 1.52 2.5363 123.94 ?
C11 H22 O7 . . 10_565 1.11 2.273(6) 3.241(6) 144.34(14) ?
C5 H25 O3 4_577 . 4_566 1.37 2.407(5) 3.717(5) 159.23(14) ?
C12 H25 O3 . . 4_566 1.11 2.407(5) 3.413(5) 149.61(11) ?
C16 H25 O3 8_655 . 4_566 1.21 2.407(5) 3.498(5) 148.26(11) ?
C16 H25 C13 8_655 . . 1.21 2.18 2.6359 97.60 ?
C2 H28 C4 5_677 . 4_577 1.12 1.59 2.0263 94.98 ?
C2 H28 C12 5_677 . 8_655 1.12 2.04 2.6277 108.87 ?
C2 H28 C13 5_677 . 8_655 1.12 0.98 1.6537 103.93 ?
C13 H28 C1 8_655 . 5_677 0.98 2.04 2.3246 94.33 ?
C13 H28 C2 8_655 . 5_677 0.98 1.12 1.6537 103.93 ?
C2 H29 C2 4_577 . 5_677 0.67 0.74 1.0431 95.61 ?
C1 H30 C6 4_577 . 4_577 0.75 2.08 2.4633 112.26 ?
C1 H30 C6 4_577 . 5_677 0.75 1.96 2.2190 100.27 ?
C1 H30 C6 5_677 . 5_677 1.10 1.96 2.4633 103.54 ?
C1 H31 C5 5_677 . 5_677 1.02 1.94 2.4278 106.02 ?
C1 H31 C6 5_677 . 4_577 1.02 1.83 2.2190 98.31 ?
C1 H31 C11 5_677 . 8_655 1.02 2.16 2.7003 111.05 ?
C1 H31 C12 5_677 . 8_655 1.02 2.09 2.3314 90.13 ?
C5 H32 C13 5_677 . 8_655 1.09 1.99 2.2711 90.02 ?
C16 H32 C13 . . 8_655 1.11 1.99 2.6359 113.13 ?
C16 H33 O1 . . 5_666 1.11 2.405(6) 3.136(6) 121.83(13) ?
C5 H34 O7 5_677 . 15_565 1.03 2.208(6) 3.122(6) 146.52(12) ?
C16 H34 O7 . . 15_565 1.11 2.208(6) 2.898(6) 118.03(14) ?


#=======================================================================
_pd_proc_ls_prof_R_factor        0.05049
_pd_proc_ls_prof_wR_factor       0.06592
_pd_proc_ls_prof_wR_expected     0.0183
_refine_ls_goodness_of_fit_all   3.602
_refine_ls_R_I_factor            0.03
_cell_measurement_theta_min      2
_cell_measurement_theta_max      28
