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

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

data_rhs46_dp
_database_code_depnum_ccdc_archive 'CCDC 1864289'
_audit_update_record             
;
2018-09-19 deposited with the CCDC.
2018-11-09 downloaded from the CCDC.
;
_audit_creation_date             2018-09-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C116 H130 N4 O10, C7 H5 F3'
_chemical_formula_sum            'C123 H135 F3 N4 O10'
_chemical_formula_weight         1886.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c123 h135 f3 n4 o10'


# start Validation Reply Form
_vrf_ATOM007_rhs46_dp            
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: All atoms are modeled with isotropic ADPs, so there is no 
atom_site_aniso block.
;
_vrf_THETM01_rhs46_dp            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The diffraction was extremely weak and therefore a resolution
cutoff of ~1.2 A was applied.
;
_vrf_REFNR01_rhs46_dp            
;
PROBLEM: Ratio of reflections to parameters is < 8 for a
RESPONSE: There were an unusually small number of reflections due to the
low resolution of the diffraction.
;
_vrf_PLAT201_rhs46_dp            
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 125 Report
RESPONSE: In view of the low resolution, all atoms were modeled with isotropic
ADPs to avoid overfitting.
;
_vrf_PLAT029_rhs46_dp            
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.954 Why?
RESPONSE: The data collection strategy was not originally designed for the
low resolution of the final data set and thus a few reflections were missed
around the edges of the detector.
;
_vrf_PLAT088_rhs46_dp            
;
PROBLEM: Poor Data / Parameter Ratio .................... 7.83 Note
RESPONSE: There were an unusually small number of reflections due to the
low resolution of the diffraction.
;
_vrf_PLAT340_rhs46_dp            
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.01886 Ang.
RESPONSE: This is caused by the weak diffraction and perhaps the low 
resolution of the data.
;
# end Validation Reply Form


loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.011(3)
_cell_length_b                   17.232(3)
_cell_length_c                   19.864(3)
_cell_angle_alpha                68.468(15)
_cell_angle_beta                 77.568(14)
_cell_angle_gamma                82.152(13)
_cell_volume                     4968.3(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1535
_cell_measurement_temperature    99.8(5)
_cell_measurement_theta_max      37.9660
_cell_measurement_theta_min      3.8120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2016
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 -9 -4 0.0616
-10 -1 -1 0.0095
10 1 1 0.0095
4 -1 11 0.0133
10 2 -8 0.0054
-4 1 -11 0.0114
1 11 6 0.0753

_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.028
_exptl_crystal_size_min          0.019
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-7.0348 -9.1237 -3.9825 -0.0432 0.0270 -0.9987
-10.2507 -0.5014 -0.7161 -0.5467 -0.5767 -0.6071
10.2507 0.5014 0.7161 0.5467 0.5767 0.6071
3.8355 -1.0211 11.2323 0.9026 -0.4304 0.0088
9.6825 1.8898 -7.8804 -0.0569 1.0378 0.7774
-3.9969 0.9978 -11.0008 -0.8964 0.4067 -0.0224
1.0217 11.0164 6.0098 -0.2703 -0.5677 0.7685

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_av_unetI/netI     0.1413
_diffrn_reflns_Laue_measured_fraction_full 0.954
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13770
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        38.959
_diffrn_reflns_theta_max         38.959
_diffrn_reflns_theta_min         3.386
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.8(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0549
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00 -35.00   1.00   10.00    --  -37.78-178.00 -60.00   75
  2  ω    -57.00  31.00   1.00   10.00    --  -37.78  37.00 -90.00   88
  3  ω   -105.00 -11.00   1.00   10.00    --  -37.78 -77.00  90.00   94
  4  ω   -105.00 -11.00   1.00   10.00    --  -37.78 -77.00 120.00   94
  5  ω   -109.00  -8.00   1.00   10.00    --  -37.78 -19.00 -90.00  101
  6  ω   -105.00 -11.00   1.00   10.00    --  -37.78 -77.00-120.00   94
  7  ω      1.00  77.00   1.00   10.00    --   37.78 -99.00-180.00   76
  8  ω     44.00 111.00   1.00   10.00    --   37.78-162.00 119.00   67
  9  ω      1.00  77.00   1.00   10.00    --   37.78 -99.00 -30.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0523121000
_diffrn_orient_matrix_UB_12      -0.0604841000
_diffrn_orient_matrix_UB_13      0.0569967000
_diffrn_orient_matrix_UB_21      0.0617140000
_diffrn_orient_matrix_UB_22      -0.0236837000
_diffrn_orient_matrix_UB_23      -0.0615430000
_diffrn_orient_matrix_UB_31      0.0565897000
_diffrn_orient_matrix_UB_32      0.0710993000
_diffrn_orient_matrix_UB_33      -0.0120741000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2780
_reflns_number_total             5376
_reflns_odcompleteness_completeness 91.23
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     39.58
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    ?
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         5376
_refine_ls_number_restraints     101
_refine_ls_R_factor_all          0.1781
_refine_ls_R_factor_gt           0.0960
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1581P)²+1.9594P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2316
_refine_ls_wR_factor_ref         0.2985
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1A with sigma of 0.01 and sigma
for terminal atoms of 0.02
C16_2 \\sim C17B_2 \\sim C18B_2 \\sim C19B_2 \\sim C20B_2 \\sim C21B_2 \\sim
C22B_2 \\sim C23B_2 \\sim C24B_2 \\sim C25B_2 \\sim C26B_2: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
3. Same fragment restrains
{C16_2, C17B_2, C18B_2, C19B_2, C20B_2, C21B_2, C22B_2, C23B_2, C24B_2, C25B_2,
C26B_2} sigma for 1-2: 0.02, 1-3: 0.04
as
{C16_2, C17_2, C18_2, C19_2, C20_2, C21_2, C22_2, C23_2, C24_2, C25_2, C26_2}
{C16_3, C17_3, C18_3, C19_3, C20_3, C21_3, C22B_3, C23B_3, C24B_3, C25B_3,
C26B_3} sigma for 1-2: 0.02, 1-3: 0.04
as
{C16_3, C17_3, C18_3, C19_3, C20_3, C21_3, C22_3, C23_3, C24_3, C25_3, C26_3}
{O15_5, C16B_5, C17B_5, C18B_5, C19B_5, C20B_5} sigma for 1-2: 0.02, 1-3: 0.04
as
{O15_5, C16_5, C17_5, C18_5, C19_5, C20_5}
{O21_5, C22B_5, C23B_5, C24B_5, C25B_5, C26B_5} sigma for 1-2: 0.02, 1-3: 0.04
{O21_5, C22C_5, C23C_5, C24C_5, C25C_5, C26C_5} sigma for 1-2: 0.02, 1-3: 0.04
as
{O21_5, C22_5, C23_5, C24_5, C25_5, C26_5}
4. Others
 1*[Sof(C22)+Sof(H22A)+Sof(H22B)+Sof(C23)+Sof(H23A)+Sof(H23B)+Sof(C24)+
 Sof(H24A)+Sof(H24B)+Sof(C25)+Sof(H25A)+Sof(H25B)+Sof(C26)+Sof(H26A)+Sof(H26B)+
 Sof(H26C)]+1*[Sof(C22B)+Sof(H22C)+Sof(H22D)+Sof(C23B)+Sof(H23C)+Sof(H23D)+
 Sof(C24B)+Sof(H24C)+Sof(H24D)+Sof(C25B)+Sof(H25C)+Sof(H25D)+Sof(C26B)+
 Sof(H26D)+Sof(H26E)+Sof(H26F)]+1*[Sof(C22C)+Sof(H22E)+Sof(H22F)+Sof(C23C)+
 Sof(H23E)+Sof(H23F)+Sof(C24C)+Sof(H24E)+Sof(H24F)+Sof(C25C)+Sof(H25E)+
 Sof(H25F)+Sof(C26C)+Sof(H26G)+Sof(H26H)+Sof(H26I)]=1 with esd of 0.001
 Sof(H16B)=Sof(C17B)=Sof(H17C)=Sof(H17D)=Sof(C18B)=Sof(H18C)=Sof(H18D)=
 Sof(C19B)=Sof(H19C)=Sof(H19D)=Sof(C20B)=Sof(H20C)=Sof(H20D)=Sof(C21B)=
 Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22B)=Sof(H22C)=Sof(H22D)=Sof(C23B)=
 Sof(H23C)=Sof(H23D)=Sof(C24B)=Sof(H24C)=Sof(H24D)=Sof(C25B)=Sof(H25C)=
 Sof(H25D)=Sof(C26B)=Sof(H26D)=Sof(H26E)=Sof(H26F)=1-FVAR(1)
 Sof(H16)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(C19)=
 Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C21)=Sof(H21A)=Sof(H21B)=
 Sof(H21C)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(C24)=
 Sof(H24A)=Sof(H24B)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=Sof(H26B)=
 Sof(H26C)=FVAR(1)
 Sof(H16B)=Sof(C22B)=Sof(H22C)=Sof(H22D)=Sof(C23B)=Sof(H23C)=Sof(H23D)=
 Sof(C24B)=Sof(H24C)=Sof(H24D)=Sof(C25B)=Sof(H25C)=Sof(H25D)=Sof(C26B)=
 Sof(H26D)=Sof(H26E)=Sof(H26F)=1-FVAR(2)
 Sof(H16)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(C24)=
 Sof(H24A)=Sof(H24B)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=Sof(H26B)=
 Sof(H26C)=FVAR(2)
 Sof(C16B)=Sof(H16C)=Sof(H16D)=Sof(C17B)=Sof(H17C)=Sof(H17D)=Sof(C18B)=
 Sof(H18C)=Sof(H18D)=Sof(C19B)=Sof(H19C)=Sof(H19D)=Sof(C20B)=Sof(H20D)=
 Sof(H20E)=Sof(H20F)=1-FVAR(3)
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(C18)=Sof(H18A)=
 Sof(H18B)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=
 FVAR(3)
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(C24)=Sof(H24A)=
 Sof(H24B)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=
 FVAR(4)
 Sof(C22B)=Sof(H22C)=Sof(H22D)=Sof(C23B)=Sof(H23C)=Sof(H23D)=Sof(C24B)=
 Sof(H24C)=Sof(H24D)=Sof(C25B)=Sof(H25C)=Sof(H25D)=Sof(C26B)=Sof(H26D)=
 Sof(H26E)=Sof(H26F)=FVAR(5)
 Sof(C22C)=Sof(H22E)=Sof(H22F)=Sof(C23C)=Sof(H23E)=Sof(H23F)=Sof(C24C)=
 Sof(H24E)=Sof(H24F)=Sof(C25C)=Sof(H25E)=Sof(H25F)=Sof(C26C)=Sof(H26G)=
 Sof(H26H)=Sof(H26I)=FVAR(6)
5.a Ternary CH refined with riding coordinates:
 C16(H16), C16(H16), C16(H16B), C16(H16), C16(H16B), C16(H16)
5.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C22(H22A,
 H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C17(H17A,H17B),
 C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C22(H22A,H22B), C23(H23A,H23B),
  C24(H24A,H24B), C25(H25A,H25B), C17B(H17C,H17D), C18B(H18C,H18D), C19B(H19C,
 H19D), C20B(H20C,H20D), C22B(H22C,H22D), C23B(H23C,H23D), C24B(H24C,H24D),
 C25B(H25C,H25D), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,
 H20B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B),
 C22B(H22C,H22D), C23B(H23C,H23D), C24B(H24C,H24D), C25B(H25C,H25D), C17(H17A,
 H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C22(H22A,H22B),
 C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C16(H16A,H16B), C17(H17A,H17B),
  C18(H18A,H18B), C19(H19A,H19B), C16B(H16C,H16D), C17B(H17C,H17D), C18B(H18C,
 H18D), C19B(H19C,H19D), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B),
 C25(H25A,H25B), C22B(H22C,H22D), C23B(H23C,H23D), C24B(H24C,H24D), C25B(H25C,
 H25D), C22C(H22E,H22F), C23C(H23E,H23F), C24C(H24E,H24F), C25C(H25E,H25F)
5.c Me refined with riding coordinates:
 C21(H21A,H21B,H21C), C26(H26A,H26B,H26C), C21(H21A,H21B,H21C), C26(H26A,H26B,
 H26C), C21B(H21D,H21E,H21F), C26B(H26D,H26E,H26F), C21(H21A,H21B,H21C),
 C26(H26A,H26B,H26C), C26B(H26D,H26E,H26F), C21(H21A,H21B,H21C), C26(H26A,H26B,
 H26C), C20(H20A,H20B,H20C), C20B(H20D,H20E,H20F), C26(H26A,H26B,H26C),
 C26B(H26D,H26E,H26F), C26C(H26G,H26H,H26I)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C3(H3), C8(H8), C9(H9), C3(H3), C8(H8), C9(H9),
 C3(H3), C8(H8), C9(H9), C3(H3), C4(H4), C9(H9), C10(H10), C6(H6), C7(H7),
 C8(H8), C9(H9), C10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1_1 C 0.5613(8) 0.4040(7) 0.0665(7) 0.033(4) Uiso 1 1 d . U . . .
C2_1 C 0.4747(8) 0.4127(7) 0.0951(7) 0.030(4) Uiso 1 1 d . U . . .
C3_1 C 0.4513(8) 0.4453(7) 0.1534(7) 0.033(4) Uiso 1 1 d . U . . .
H3_1 H 0.392660 0.449630 0.174965 0.040 Uiso 1 1 calc R . . . .
C4_1 C 0.5114(8) 0.4702(8) 0.1787(7) 0.034(4) Uiso 1 1 d . U . . .
C5_1 C 0.5991(8) 0.4649(8) 0.1494(7) 0.031(4) Uiso 1 1 d . U . . .
C6_1 C 0.6247(8) 0.4339(7) 0.0909(7) 0.027(4) Uiso 1 1 d . U . . .
C7_1 C 0.7117(8) 0.4281(7) 0.0601(7) 0.030(4) Uiso 1 1 d . U . . .
C8_1 C 0.7719(8) 0.4533(7) 0.0897(7) 0.040(4) Uiso 1 1 d . U . . .
H8_1 H 0.831230 0.450300 0.069777 0.048 Uiso 1 1 calc R . . . .
C9_1 C 0.7440(8) 0.4825(7) 0.1480(7) 0.043(4) Uiso 1 1 d . U . . .
H9_1 H 0.785111 0.497632 0.168315 0.051 Uiso 1 1 calc R . . . .
C10_1 C 0.6577(8) 0.4901(8) 0.1771(7) 0.034(4) Uiso 1 1 d . U . . .
C11_1 C 0.6303(9) 0.5245(8) 0.2372(7) 0.045(4) Uiso 1 1 d . U . . .
O12_1 O 0.6842(5) 0.5396(5) 0.2656(4) 0.047(3) Uiso 1 1 d . U . . .
N13_1 N 0.5433(7) 0.5332(6) 0.2625(5) 0.037(3) Uiso 1 1 d . U . . .
C14_1 C 0.4826(9) 0.5053(8) 0.2389(7) 0.043(4) Uiso 1 1 d . U . . .
O15_1 O 0.4058(5) 0.5124(5) 0.2646(4) 0.041(3) Uiso 1 1 d . U . . .
C16_1 C 0.5155(8) 0.5657(8) 0.3257(7) 0.039(4) Uiso 1 1 d . U . . .
H16_1 H 0.451502 0.572745 0.333190 0.046 Uiso 1 1 calc R . . . .
C17_1 C 0.5465(8) 0.6515(8) 0.3059(7) 0.054(4) Uiso 1 1 d . U . . .
H17A_1 H 0.536798 0.686393 0.255738 0.064 Uiso 1 1 calc R . . . .
H17B_1 H 0.608948 0.646505 0.305549 0.064 Uiso 1 1 calc R . . . .
C18_1 C 0.5012(8) 0.6945(8) 0.3594(7) 0.061(5) Uiso 1 1 d . U . . .
H18A_1 H 0.522618 0.667470 0.406363 0.074 Uiso 1 1 calc R . . . .
H18B_1 H 0.439156 0.686273 0.369502 0.074 Uiso 1 1 calc R . . . .
C19_1 C 0.5139(9) 0.7884(9) 0.3315(8) 0.077(5) Uiso 1 1 d . U . . .
H19A_1 H 0.487298 0.815827 0.287163 0.093 Uiso 1 1 calc R . . . .
H19B_1 H 0.576109 0.796494 0.316209 0.093 Uiso 1 1 calc R . . . .
C20_1 C 0.4764(9) 0.8331(10) 0.3874(8) 0.086(6) Uiso 1 1 d . U . . .
H20A_1 H 0.505928 0.808882 0.430228 0.103 Uiso 1 1 calc R . . . .
H20B_1 H 0.488348 0.892994 0.364091 0.103 Uiso 1 1 calc R . . . .
C21_1 C 0.3854(9) 0.8267(10) 0.4131(9) 0.102(6) Uiso 1 1 d . U . . .
H21A_1 H 0.365872 0.856106 0.448120 0.153 Uiso 1 1 calc R . . . .
H21B_1 H 0.355380 0.851830 0.371259 0.153 Uiso 1 1 calc R . . . .
H21C_1 H 0.372978 0.767635 0.437462 0.153 Uiso 1 1 calc R . . . .
C22_1 C 0.5373(8) 0.5001(8) 0.3955(7) 0.051(4) Uiso 1 1 d . U . . .
H22A_1 H 0.522112 0.524294 0.435075 0.061 Uiso 1 1 calc R . . . .
H22B_1 H 0.600170 0.487744 0.388095 0.061 Uiso 1 1 calc R . . . .
C23_1 C 0.4941(7) 0.4172(8) 0.4225(7) 0.050(4) Uiso 1 1 d . U . . .
H23A_1 H 0.503886 0.395406 0.381514 0.061 Uiso 1 1 calc R . . . .
H23B_1 H 0.521585 0.376092 0.462483 0.061 Uiso 1 1 calc R . . . .
C24_1 C 0.3984(8) 0.4245(8) 0.4504(7) 0.059(5) Uiso 1 1 d . U . . .
H24A_1 H 0.388275 0.439124 0.495367 0.070 Uiso 1 1 calc R . . . .
H24B_1 H 0.371250 0.470089 0.412697 0.070 Uiso 1 1 calc R . . . .
C25_1 C 0.3578(8) 0.3444(9) 0.4673(8) 0.072(5) Uiso 1 1 d . U . . .
H25A_1 H 0.386964 0.297829 0.502686 0.087 Uiso 1 1 calc R . . . .
H25B_1 H 0.363755 0.331607 0.421716 0.087 Uiso 1 1 calc R . . . .
C26_1 C 0.2599(10) 0.3535(11) 0.5011(9) 0.125(7) Uiso 1 1 d . U . . .
H26A_1 H 0.233153 0.301313 0.512282 0.188 Uiso 1 1 calc R . . . .
H26B_1 H 0.254460 0.365648 0.546446 0.188 Uiso 1 1 calc R . . . .
H26C_1 H 0.231312 0.399336 0.465693 0.188 Uiso 1 1 calc R . . . .
C1_2 C 0.5865(7) 0.3738(7) 0.0067(6) 0.026(4) Uiso 1 1 d . U . . .
C2_2 C 0.5253(7) 0.3448(7) -0.0204(7) 0.027(4) Uiso 1 1 d . U . . .
C3_2 C 0.5523(8) 0.3263(7) -0.0857(6) 0.032(4) Uiso 1 1 d . U . . .
H3_2 H 0.511191 0.311907 -0.106494 0.039 Uiso 1 1 calc R . . . .
C4_2 C 0.6354(8) 0.3286(7) -0.1193(7) 0.028(4) Uiso 1 1 d . U . . .
C5_2 C 0.6989(7) 0.3521(7) -0.0930(6) 0.022(4) Uiso 1 1 d . U . . .
C6_2 C 0.6748(7) 0.3764(7) -0.0300(7) 0.028(4) Uiso 1 1 d . U . . .
C7_2 C 0.7377(8) 0.4033(7) -0.0043(7) 0.030(4) Uiso 1 1 d . U . . .
C8_2 C 0.8227(8) 0.4059(8) -0.0421(7) 0.050(4) Uiso 1 1 d . U . . .
H8_2 H 0.865105 0.424501 -0.025728 0.059 Uiso 1 1 calc R . . . .
C9_2 C 0.8454(8) 0.3816(8) -0.1034(7) 0.042(4) Uiso 1 1 d . U . . .
H9_2 H 0.903501 0.382122 -0.127633 0.050 Uiso 1 1 calc R . . . .
C10_2 C 0.7844(8) 0.3567(8) -0.1291(7) 0.034(4) Uiso 1 1 d . U . . .
C11_2 C 0.8079(9) 0.3335(8) -0.1951(7) 0.044(4) Uiso 1 1 d . U . . .
O12_2 O 0.8831(5) 0.3367(5) -0.2272(5) 0.048(3) Uiso 1 1 d . U . . .
N13_2 N 0.7465(6) 0.3117(6) -0.2232(5) 0.033(3) Uiso 1 1 d . U . . .
C14_2 C 0.6616(9) 0.3083(8) -0.1882(7) 0.040(4) Uiso 1 1 d . U . . .
O15_2 O 0.6089(5) 0.2844(5) -0.2106(4) 0.046(3) Uiso 1 1 d . U . . .
C16_2 C 0.7720(8) 0.2963(9) -0.2941(7) 0.048(4) Uiso 1 1 d D U . . .
H16_2 H 0.833837 0.308442 -0.311554 0.057 Uiso 0.790(11) 1 calc R . P A 1
H16B_2 H 0.715475 0.279106 -0.295672 0.057 Uiso 0.210(11) 1 calc R . P A 2
C17_2 C 0.7260(10) 0.3565(10) -0.3516(8) 0.037(6) Uiso 0.790(11) 1 d D U P A 1
H17A_2 H 0.723286 0.412277 -0.347388 0.045 Uiso 0.790(11) 1 calc R . P A 1
H17B_2 H 0.666348 0.339854 -0.340682 0.045 Uiso 0.790(11) 1 calc R . P A 1
C18_2 C 0.7629(12) 0.3647(12) -0.4300(8) 0.056(8) Uiso 0.790(11) 1 d D U P A 1
H18A_2 H 0.724304 0.403568 -0.462067 0.067 Uiso 0.790(11) 1 calc R . P A 1
H18B_2 H 0.764262 0.309471 -0.434989 0.067 Uiso 0.790(11) 1 calc R . P A 1
C19_2 C 0.8550(11) 0.3970(13) -0.4577(10) 0.071(7) Uiso 0.790(11) 1 d D U P A 1
H19A_2 H 0.856521 0.447543 -0.445572 0.085 Uiso 0.790(11) 1 calc R . P A 1
H19B_2 H 0.896033 0.353665 -0.432012 0.085 Uiso 0.790(11) 1 calc R . P A 1
C20_2 C 0.8830(12) 0.4182(13) -0.5416(10) 0.077(7) Uiso 0.790(11) 1 d D U P A 1
H20A_2 H 0.840749 0.459410 -0.567633 0.093 Uiso 0.790(11) 1 calc R . P A 1
H20B_2 H 0.885605 0.367108 -0.553828 0.093 Uiso 0.790(11) 1 calc R . P A 1
C21_2 C 0.9711(17) 0.4543(17) -0.5663(14) 0.174(12) Uiso 0.790(11) 1 d D U P A
1
H21A_2 H 0.988827 0.467781 -0.619548 0.261 Uiso 0.790(11) 1 calc R . P A 1
H21B_2 H 0.968112 0.505220 -0.554562 0.261 Uiso 0.790(11) 1 calc R . P A 1
H21C_2 H 1.012860 0.413140 -0.540791 0.261 Uiso 0.790(11) 1 calc R . P A 1
C22_2 C 0.7683(12) 0.2053(9) -0.2806(10) 0.055(6) Uiso 0.790(11) 1 d D U P A 1
H22A_2 H 0.777818 0.197535 -0.328725 0.066 Uiso 0.790(11) 1 calc R . P A 1
H22B_2 H 0.709983 0.188228 -0.254783 0.066 Uiso 0.790(11) 1 calc R . P A 1
C23_2 C 0.8336(10) 0.1469(11) -0.2353(12) 0.052(5) Uiso 0.790(11) 1 d D U P A 1
H23A_2 H 0.826662 0.156940 -0.188341 0.063 Uiso 0.790(11) 1 calc R . P A 1
H23B_2 H 0.820702 0.088264 -0.223325 0.063 Uiso 0.790(11) 1 calc R . P A 1
C24_2 C 0.9258(10) 0.1584(11) -0.2741(10) 0.058(7) Uiso 0.790(11) 1 d D U P A 1
H24A_2 H 0.928982 0.162198 -0.325539 0.070 Uiso 0.790(11) 1 calc R . P A 1
H24B_2 H 0.941899 0.212551 -0.275701 0.070 Uiso 0.790(11) 1 calc R . P A 1
C25_2 C 0.9890(10) 0.0941(12) -0.2425(10) 0.059(7) Uiso 0.790(11) 1 d D U P A 1
H25A_2 H 1.046193 0.107621 -0.273256 0.071 Uiso 0.790(11) 1 calc R . P A 1
H25B_2 H 0.975360 0.039851 -0.242653 0.071 Uiso 0.790(11) 1 calc R . P A 1
C26_2 C 0.9915(12) 0.0862(13) -0.1631(10) 0.092(8) Uiso 0.790(11) 1 d D U P A 1
H26A_2 H 1.034872 0.042295 -0.143736 0.138 Uiso 0.790(11) 1 calc R . P A 1
H26B_2 H 1.006058 0.139518 -0.162862 0.138 Uiso 0.790(11) 1 calc R . P A 1
H26C_2 H 0.935254 0.071775 -0.132272 0.138 Uiso 0.790(11) 1 calc R . P A 1
C17B_2 C 0.777(4) 0.3716(19) -0.3603(16) 0.044(10) Uiso 0.210(11) 1 d D U P A 2
H17C_2 H 0.823324 0.404660 -0.361056 0.053 Uiso 0.210(11) 1 calc R . P A 2
H17D_2 H 0.722462 0.406105 -0.357181 0.053 Uiso 0.210(11) 1 calc R . P A 2
C18B_2 C 0.793(6) 0.355(3) -0.4314(17) 0.054(11) Uiso 0.210(11) 1 d D U P A 2
H18C_2 H 0.756916 0.310663 -0.426197 0.064 Uiso 0.210(11) 1 calc R . P A 2
H18D_2 H 0.853868 0.335021 -0.441600 0.064 Uiso 0.210(11) 1 calc R . P A 2
C19B_2 C 0.774(4) 0.434(3) -0.498(2) 0.05(2) Uiso 0.210(11) 1 d D U P A 2
H19C_2 H 0.711689 0.445698 -0.493945 0.066 Uiso 0.210(11) 1 calc R . P A 2
H19D_2 H 0.798727 0.482679 -0.495458 0.066 Uiso 0.210(11) 1 calc R . P A 2
C20B_2 C 0.812(5) 0.424(4) -0.573(2) 0.13(3) Uiso 0.210(11) 1 d D U P A 2
H20C_2 H 0.769433 0.444663 -0.605582 0.153 Uiso 0.210(11) 1 calc R . P A 2
H20D_2 H 0.827639 0.364196 -0.565669 0.153 Uiso 0.210(11) 1 calc R . P A 2
C21B_2 C 0.892(7) 0.474(8) -0.607(6) 0.27(6) Uiso 0.210(11) 1 d D U P A 2
H21D_2 H 0.916777 0.468312 -0.654502 0.402 Uiso 0.210(11) 1 calc R . P A 2
H21E_2 H 0.876155 0.533156 -0.613855 0.402 Uiso 0.210(11) 1 calc R . P A 2
H21F_2 H 0.934169 0.452952 -0.574073 0.402 Uiso 0.210(11) 1 calc R . P A 2
C22B_2 C 0.823(4) 0.218(2) -0.294(3) 0.057(11) Uiso 0.210(11) 1 d D U P A 2
H22C_2 H 0.882276 0.233851 -0.318791 0.069 Uiso 0.210(11) 1 calc R . P A 2
H22D_2 H 0.800441 0.197099 -0.326474 0.069 Uiso 0.210(11) 1 calc R . P A 2
C23B_2 C 0.830(2) 0.145(3) -0.223(4) 0.051(9) Uiso 0.210(11) 1 d D U P A 2
H23C_2 H 0.789279 0.155746 -0.181743 0.061 Uiso 0.210(11) 1 calc R . P A 2
H23D_2 H 0.814225 0.093402 -0.227237 0.061 Uiso 0.210(11) 1 calc R . P A 2
C24B_2 C 0.920(2) 0.133(3) -0.208(3) 0.039(18) Uiso 0.210(11) 1 d D U P A 2
H24C_2 H 0.950171 0.182602 -0.241804 0.046 Uiso 0.210(11) 1 calc R . P A 2
H24D_2 H 0.915622 0.133014 -0.157385 0.046 Uiso 0.210(11) 1 calc R . P A 2
C25B_2 C 0.974(2) 0.061(3) -0.213(5) 0.058(11) Uiso 0.210(11) 1 d D U P A 2
H25C_2 H 0.959751 0.044593 -0.251224 0.070 Uiso 0.210(11) 1 calc R . P A 2
H25D_2 H 0.961804 0.014517 -0.165237 0.070 Uiso 0.210(11) 1 calc R . P A 2
C26B_2 C 1.070(2) 0.076(3) -0.230(3) 0.019(18) Uiso 0.210(11) 1 d D U P A 2
H26D_2 H 1.103688 0.025273 -0.232869 0.028 Uiso 0.210(11) 1 calc R . P A 2
H26E_2 H 1.082888 0.121832 -0.277696 0.028 Uiso 0.210(11) 1 calc R . P A 2
H26F_2 H 1.084943 0.091731 -0.191638 0.028 Uiso 0.210(11) 1 calc R . P A 2
C1_3 C 0.5756(7) 0.0946(7) 0.0338(7) 0.020(4) Uiso 1 1 d . U . . .
C2_3 C 0.5010(7) 0.1489(7) 0.0350(7) 0.022(4) Uiso 1 1 d . U . . .
C3_3 C 0.4670(7) 0.1645(7) 0.1014(7) 0.029(4) Uiso 1 1 d . U . . .
H3_3 H 0.414372 0.196881 0.105026 0.035 Uiso 1 1 calc R . . . .
C4_3 C 0.5078(8) 0.1342(8) 0.1592(7) 0.033(4) Uiso 1 1 d . U . . .
C5_3 C 0.5833(8) 0.0822(8) 0.1585(7) 0.032(4) Uiso 1 1 d . U . . .
C6_3 C 0.6195(7) 0.0636(7) 0.0944(7) 0.026(4) Uiso 1 1 d . U . . .
C7_3 C 0.6957(8) 0.0107(8) 0.0927(7) 0.035(4) Uiso 1 1 d . U . . .
C8_3 C 0.7332(8) -0.0167(8) 0.1542(7) 0.040(4) Uiso 1 1 d . U . . .
H8_3 H 0.786428 -0.048515 0.152328 0.048 Uiso 1 1 calc R . . . .
C9_3 C 0.6989(8) -0.0013(8) 0.2185(7) 0.043(4) Uiso 1 1 d . U . . .
H9_3 H 0.726131 -0.023791 0.260302 0.052 Uiso 1 1 calc R . . . .
C10_3 C 0.6229(8) 0.0485(8) 0.2196(8) 0.041(4) Uiso 1 1 d . U . . .
C11_3 C 0.5828(10) 0.0651(10) 0.2869(9) 0.068(5) Uiso 1 1 d . U . . .
O12_3 O 0.6112(6) 0.0291(7) 0.3453(6) 0.092(4) Uiso 1 1 d . U . . .
N13_3 N 0.5106(7) 0.1190(7) 0.2883(6) 0.051(3) Uiso 1 1 d . U . . .
C14_3 C 0.4716(9) 0.1549(9) 0.2268(8) 0.050(4) Uiso 1 1 d . U . . .
O15_3 O 0.4066(5) 0.1999(5) 0.2295(4) 0.049(3) Uiso 1 1 d . U . . .
C16_3 C 0.4685(9) 0.1358(9) 0.3575(8) 0.057(5) Uiso 1 1 d D U . . .
H16_3 H 0.434293 0.189813 0.338599 0.069 Uiso 0.583(17) 1 calc R . P B 1
H16B_3 H 0.514966 0.111305 0.387203 0.069 Uiso 0.417(17) 1 calc R . P B 2
C17_3 C 0.4023(9) 0.0768(9) 0.4015(8) 0.075(5) Uiso 1 1 d D U . . .
H17A_3 H 0.430415 0.019839 0.418282 0.091 Uiso 1 1 calc R . . . .
H17B_3 H 0.362796 0.077039 0.369313 0.091 Uiso 1 1 calc R . . . .
C18_3 C 0.3484(8) 0.0945(9) 0.4699(8) 0.074(5) Uiso 1 1 d D U . . .
H18A_3 H 0.321003 0.151874 0.454468 0.089 Uiso 1 1 calc R . . . .
H18B_3 H 0.386216 0.090533 0.504559 0.089 Uiso 1 1 calc R . . . .
C19_3 C 0.2778(8) 0.0298(9) 0.5090(8) 0.073(5) Uiso 1 1 d D U . . .
H19A_3 H 0.245604 0.027606 0.472510 0.087 Uiso 1 1 calc R . . . .
H19B_3 H 0.305117 -0.026476 0.531130 0.087 Uiso 1 1 calc R . . . .
C20_3 C 0.2159(10) 0.0552(11) 0.5693(9) 0.101(6) Uiso 1 1 d D U . . .
H20A_3 H 0.182478 0.107716 0.546746 0.121 Uiso 1 1 calc R . . . .
H20B_3 H 0.248548 0.064572 0.602340 0.121 Uiso 1 1 calc R . . . .
C21_3 C 0.1553(10) -0.0151(11) 0.6132(9) 0.122(7) Uiso 1 1 d D U . . .
H21A_3 H 0.115462 0.000400 0.651851 0.182 Uiso 1 1 calc R . . . .
H21B_3 H 0.122917 -0.023742 0.580198 0.182 Uiso 1 1 calc R . . . .
H21C_3 H 0.188785 -0.066754 0.635622 0.182 Uiso 1 1 calc R . . . .
C22_3 C 0.5274(13) 0.1565(14) 0.3925(11) 0.052(9) Uiso 0.583(17) 1 d D U P B 1
H22A_3 H 0.563467 0.105520 0.413928 0.062 Uiso 0.583(17) 1 calc R . P B 1
H22B_3 H 0.493966 0.173209 0.433712 0.062 Uiso 0.583(17) 1 calc R . P B 1
C23_3 C 0.5857(16) 0.2254(18) 0.3437(16) 0.056(7) Uiso 0.583(17) 1 d D U P B 1
H23A_3 H 0.616705 0.210688 0.300799 0.067 Uiso 0.583(17) 1 calc R . P B 1
H23B_3 H 0.550086 0.277700 0.325087 0.067 Uiso 0.583(17) 1 calc R . P B 1
C24_3 C 0.6496(16) 0.2409(16) 0.3814(13) 0.053(7) Uiso 0.583(17) 1 d D U P B 1
H24A_3 H 0.689321 0.190775 0.395770 0.063 Uiso 0.583(17) 1 calc R . P B 1
H24B_3 H 0.619484 0.251195 0.426686 0.063 Uiso 0.583(17) 1 calc R . P B 1
C25_3 C 0.700(3) 0.315(3) 0.332(3) 0.091(8) Uiso 0.583(17) 1 d D U P B 1
H25A_3 H 0.659753 0.364396 0.314620 0.110 Uiso 0.583(17) 1 calc R . P B 1
H25B_3 H 0.732632 0.303418 0.287763 0.110 Uiso 0.583(17) 1 calc R . P B 1
C26_3 C 0.7626(15) 0.337(2) 0.3694(15) 0.092(11) Uiso 0.583(17) 1 d D U P B 1
H26A_3 H 0.793512 0.385705 0.334749 0.138 Uiso 0.583(17) 1 calc R . P B 1
H26B_3 H 0.730760 0.350445 0.412212 0.138 Uiso 0.583(17) 1 calc R . P B 1
H26C_3 H 0.803671 0.289441 0.385343 0.138 Uiso 0.583(17) 1 calc R . P B 1
C22B_3 C 0.4758(17) 0.2228(14) 0.3433(18) 0.063(14) Uiso 0.417(17) 1 d D U P B
2
H22C_3 H 0.454208 0.231074 0.390954 0.075 Uiso 0.417(17) 1 calc R . P B 2
H22D_3 H 0.433919 0.253716 0.311069 0.075 Uiso 0.417(17) 1 calc R . P B 2
C23B_3 C 0.5557(19) 0.268(2) 0.3111(18) 0.057(9) Uiso 0.417(17) 1 d D U P B 2
H23C_3 H 0.540137 0.328171 0.300794 0.069 Uiso 0.417(17) 1 calc R . P B 2
H23D_3 H 0.578929 0.260584 0.263250 0.069 Uiso 0.417(17) 1 calc R . P B 2
C24B_3 C 0.625(2) 0.244(3) 0.355(2) 0.058(7) Uiso 0.417(17) 1 d D U P B 2
H24C_3 H 0.653988 0.190251 0.351178 0.069 Uiso 0.417(17) 1 calc R . P B 2
H24D_3 H 0.599076 0.232929 0.406922 0.069 Uiso 0.417(17) 1 calc R . P B 2
C25B_3 C 0.693(4) 0.305(4) 0.334(4) 0.092(9) Uiso 0.417(17) 1 d D U P B 2
H25C_3 H 0.667856 0.353672 0.347925 0.111 Uiso 0.417(17) 1 calc R . P B 2
H25D_3 H 0.711688 0.324956 0.279779 0.111 Uiso 0.417(17) 1 calc R . P B 2
C26B_3 C 0.772(2) 0.268(3) 0.370(3) 0.15(2) Uiso 0.417(17) 1 d D U P B 2
H26D_3 H 0.813538 0.310311 0.354839 0.220 Uiso 0.417(17) 1 calc R . P B 2
H26E_3 H 0.754171 0.248780 0.424074 0.220 Uiso 0.417(17) 1 calc R . P B 2
H26F_3 H 0.798033 0.220045 0.355880 0.220 Uiso 0.417(17) 1 calc R . P B 2
C1_4 C 0.6051(7) 0.0674(7) -0.0284(6) 0.023(4) Uiso 1 1 d . U . . .
C2_4 C 0.5547(7) 0.0871(7) -0.0824(6) 0.023(4) Uiso 1 1 d . U . . .
C3_4 C 0.5851(8) 0.0555(7) -0.1416(7) 0.035(4) Uiso 1 1 d . U . . .
H3_4 H 0.552195 0.068565 -0.179342 0.042 Uiso 1 1 calc R . . . .
C4_4 C 0.6594(8) 0.0077(8) -0.1451(7) 0.028(4) Uiso 1 1 d . U . . .
C5_4 C 0.7087(8) -0.0137(7) -0.0895(7) 0.027(4) Uiso 1 1 d . U . . .
C6_4 C 0.6814(7) 0.0143(7) -0.0287(7) 0.026(4) Uiso 1 1 d . U . . .
C7_4 C 0.7302(8) -0.0108(8) 0.0280(7) 0.034(4) Uiso 1 1 d . U . . .
C8_4 C 0.8066(8) -0.0595(7) 0.0201(7) 0.036(4) Uiso 1 1 d . U . . .
H8_4 H 0.840591 -0.076506 0.057484 0.043 Uiso 1 1 calc R . . . .
C9_4 C 0.8342(8) -0.0835(7) -0.0414(7) 0.036(4) Uiso 1 1 d . U . . .
H9_4 H 0.887468 -0.114605 -0.046242 0.043 Uiso 1 1 calc R . . . .
C10_4 C 0.7850(8) -0.0625(8) -0.0950(7) 0.032(4) Uiso 1 1 d . U . . .
C11_4 C 0.8131(8) -0.0876(8) -0.1598(7) 0.035(4) Uiso 1 1 d . U . . .
O12_4 O 0.8852(5) -0.1262(5) -0.1663(4) 0.046(3) Uiso 1 1 d . U . . .
N13_4 N 0.7622(6) -0.0699(6) -0.2109(6) 0.038(3) Uiso 1 1 d . U . . .
C14_4 C 0.6833(8) -0.0226(8) -0.2084(7) 0.031(4) Uiso 1 1 d . U . . .
O15_4 O 0.6419(5) -0.0058(5) -0.2562(5) 0.043(3) Uiso 1 1 d . U . . .
C16_4 C 0.7897(8) -0.1019(8) -0.2737(7) 0.040(4) Uiso 1 1 d . U . . .
H16_4 H 0.740215 -0.087324 -0.300370 0.048 Uiso 1 1 calc R . . . .
C17_4 C 0.8005(8) -0.1972(8) -0.2455(7) 0.043(4) Uiso 1 1 d . U . . .
H17A_4 H 0.853675 -0.215201 -0.224535 0.051 Uiso 1 1 calc R . . . .
H17B_4 H 0.751714 -0.219910 -0.205634 0.051 Uiso 1 1 calc R . . . .
C18_4 C 0.8048(8) -0.2324(8) -0.3056(7) 0.049(4) Uiso 1 1 d . U . . .
H18A_4 H 0.859152 -0.217635 -0.340885 0.059 Uiso 1 1 calc R . . . .
H18B_4 H 0.757097 -0.205876 -0.332530 0.059 Uiso 1 1 calc R . . . .
C19_4 C 0.7997(9) -0.3262(9) -0.2776(8) 0.078(5) Uiso 1 1 d . U . . .
H19A_4 H 0.840747 -0.352061 -0.243399 0.094 Uiso 1 1 calc R . . . .
H19B_4 H 0.741497 -0.340019 -0.249189 0.094 Uiso 1 1 calc R . . . .
C20_4 C 0.8188(10) -0.3644(10) -0.3369(9) 0.093(6) Uiso 1 1 d . U . . .
H20A_4 H 0.876600 -0.350083 -0.366075 0.111 Uiso 1 1 calc R . . . .
H20B_4 H 0.776822 -0.340203 -0.370400 0.111 Uiso 1 1 calc R . . . .
C21_4 C 0.8148(9) -0.4594(10) -0.3052(8) 0.094(6) Uiso 1 1 d . U . . .
H21A_4 H 0.827502 -0.481625 -0.345403 0.141 Uiso 1 1 calc R . . . .
H21B_4 H 0.857045 -0.483650 -0.272735 0.141 Uiso 1 1 calc R . . . .
H21C_4 H 0.757295 -0.473773 -0.277060 0.141 Uiso 1 1 calc R . . . .
C22_4 C 0.8632(8) -0.0575(8) -0.3288(7) 0.053(5) Uiso 1 1 d . U . . .
H22A_4 H 0.910274 -0.060978 -0.302492 0.064 Uiso 1 1 calc R . . . .
H22B_4 H 0.884160 -0.087855 -0.363572 0.064 Uiso 1 1 calc R . . . .
C23_4 C 0.8450(8) 0.0317(8) -0.3722(7) 0.058(5) Uiso 1 1 d . U . . .
H23A_4 H 0.830493 0.064072 -0.338597 0.070 Uiso 1 1 calc R . . . .
H23B_4 H 0.794632 0.036700 -0.395266 0.070 Uiso 1 1 calc R . . . .
C24_4 C 0.9202(8) 0.0687(9) -0.4314(7) 0.066(5) Uiso 1 1 d . U . . .
H24A_4 H 0.969044 0.067029 -0.407555 0.079 Uiso 1 1 calc R . . . .
H24B_4 H 0.937560 0.032969 -0.462007 0.079 Uiso 1 1 calc R . . . .
C25_4 C 0.9039(10) 0.1564(10) -0.4808(9) 0.096(6) Uiso 1 1 d . U . . .
H25A_4 H 0.892357 0.193335 -0.451164 0.115 Uiso 1 1 calc R . . . .
H25B_4 H 0.851784 0.159476 -0.501156 0.115 Uiso 1 1 calc R . . . .
C26_4 C 0.9783(9) 0.1894(10) -0.5448(8) 0.096(6) Uiso 1 1 d . U . . .
H26A_4 H 0.963260 0.246965 -0.574721 0.144 Uiso 1 1 calc R . . . .
H26B_4 H 1.029872 0.188008 -0.525150 0.144 Uiso 1 1 calc R . . . .
H26C_4 H 0.989251 0.154110 -0.575201 0.144 Uiso 1 1 calc R . . . .
C1_5 C 0.4360(8) 0.3439(8) 0.0168(7) 0.032(4) Uiso 1 1 d . U . . .
C2_5 C 0.4129(7) 0.3852(7) 0.0686(6) 0.026(4) Uiso 1 1 d . U . . .
C3_5 C 0.3239(7) 0.4030(7) 0.0923(6) 0.033(4) Uiso 1 1 d . U . . .
H3_5 H 0.306502 0.427679 0.129161 0.039 Uiso 1 1 calc R . . . .
C4_5 C 0.2644(8) 0.3846(8) 0.0622(7) 0.043(4) Uiso 1 1 d . U . . .
H4_5 H 0.206136 0.402737 0.074041 0.051 Uiso 1 1 calc R . . . .
C5_5 C 0.2864(8) 0.3389(8) 0.0135(7) 0.032(4) Uiso 1 1 d . U . . .
C6_5 C 0.2219(8) 0.3240(8) -0.0169(7) 0.037(4) Uiso 1 1 d . U . . .
C7_5 C 0.2389(8) 0.2792(8) -0.0642(7) 0.035(4) Uiso 1 1 d . U . . .
C8_5 C 0.3233(8) 0.2392(8) -0.0718(7) 0.033(4) Uiso 1 1 d . U . . .
C9_5 C 0.3431(8) 0.1952(8) -0.1216(7) 0.039(4) Uiso 1 1 d . U . . .
H9_5 H 0.301967 0.196167 -0.150022 0.047 Uiso 1 1 calc R . . . .
C10_5 C 0.4201(8) 0.1511(8) -0.1294(7) 0.041(4) Uiso 1 1 d . U . . .
H10_5 H 0.435773 0.128362 -0.167642 0.049 Uiso 1 1 calc R . . . .
C11_5 C 0.4766(7) 0.1398(7) -0.0797(7) 0.025(4) Uiso 1 1 d . U . . .
C12_5 C 0.4561(7) 0.1785(8) -0.0263(7) 0.028(4) Uiso 1 1 d . U . . .
C13_5 C 0.3846(7) 0.2419(8) -0.0323(6) 0.028(4) Uiso 1 1 d . U . . .
C14_5 C 0.3729(8) 0.3079(8) -0.0016(6) 0.028(4) Uiso 1 1 d . U . . .
O15_5 O 0.1412(5) 0.3629(5) -0.0035(4) 0.044(3) Uiso 1 1 d D U . . .
C16_5 C 0.0779(15) 0.3020(17) 0.0346(17) 0.028(8) Uiso 0.472(19) 1 d D U P C 1
H16A_5 H 0.103432 0.252006 0.069638 0.034 Uiso 0.472(19) 1 calc R . P C 1
H16B_5 H 0.057656 0.284552 -0.001042 0.034 Uiso 0.472(19) 1 calc R . P C 1
C17_5 C 0.0040(15) 0.340(2) 0.0754(14) 0.044(8) Uiso 0.472(19) 1 d D U P C 1
H17A_5 H -0.049741 0.316133 0.077680 0.053 Uiso 0.472(19) 1 calc R . P C 1
H17B_5 H -0.001628 0.401173 0.049075 0.053 Uiso 0.472(19) 1 calc R . P C 1
C18_5 C 0.0189(18) 0.322(2) 0.1541(17) 0.058(9) Uiso 0.472(19) 1 d D U P C 1
H18A_5 H 0.019446 0.261221 0.180191 0.069 Uiso 0.472(19) 1 calc R . P C 1
H18B_5 H 0.076847 0.339613 0.150090 0.069 Uiso 0.472(19) 1 calc R . P C 1
C19_5 C -0.0397(18) 0.3607(18) 0.1991(16) 0.052(9) Uiso 0.472(19) 1 d D U P C 1
H19A_5 H -0.034490 0.329190 0.251084 0.062 Uiso 0.472(19) 1 calc R . P C 1
H19B_5 H -0.098561 0.355582 0.193830 0.062 Uiso 0.472(19) 1 calc R . P C 1
C20_5 C -0.0278(19) 0.4548(15) 0.182(2) 0.064(12) Uiso 0.472(19) 1 d D U P C 1
H20A_5 H -0.070961 0.475413 0.216136 0.096 Uiso 0.472(19) 1 calc R . P C 1
H20B_5 H 0.029592 0.460841 0.188975 0.096 Uiso 0.472(19) 1 calc R . P C 1
H20C_5 H -0.034645 0.487301 0.131573 0.096 Uiso 0.472(19) 1 calc R . P C 1
C16B_5 C 0.0633(14) 0.3194(16) 0.0188(15) 0.036(8) Uiso 0.528(19) 1 d D U P C 2
H16C_5 H 0.073069 0.261626 0.052685 0.043 Uiso 0.528(19) 1 calc R . P C 2
H16D_5 H 0.044875 0.316722 -0.024721 0.043 Uiso 0.528(19) 1 calc R . P C 2
C17B_5 C -0.0044(13) 0.366(2) 0.0567(14) 0.044(8) Uiso 0.528(19) 1 d D U P C 2
H17C_5 H -0.058986 0.338764 0.070123 0.053 Uiso 0.528(19) 1 calc R . P C 2
H17D_5 H -0.013356 0.423825 0.022073 0.053 Uiso 0.528(19) 1 calc R . P C 2
C18B_5 C 0.0189(17) 0.371(2) 0.1275(15) 0.068(9) Uiso 0.528(19) 1 d D U P C 2
H18C_5 H 0.032378 0.313013 0.159781 0.082 Uiso 0.528(19) 1 calc R . P C 2
H18D_5 H 0.071936 0.401036 0.112856 0.082 Uiso 0.528(19) 1 calc R . P C 2
C19B_5 C -0.0439(17) 0.410(2) 0.1702(15) 0.052(8) Uiso 0.528(19) 1 d D U P C 2
H19C_5 H -0.096801 0.379364 0.184086 0.062 Uiso 0.528(19) 1 calc R . P C 2
H19D_5 H -0.057301 0.467181 0.137294 0.062 Uiso 0.528(19) 1 calc R . P C 2
C20B_5 C -0.0251(14) 0.4164(18) 0.2415(14) 0.052(10) Uiso 0.528(19) 1 d D U P C
2
H20D_5 H -0.074641 0.444593 0.263725 0.078 Uiso 0.528(19) 1 calc R . P C 2
H20E_5 H -0.014362 0.360228 0.276382 0.078 Uiso 0.528(19) 1 calc R . P C 2
H20F_5 H 0.025384 0.448589 0.229300 0.078 Uiso 0.528(19) 1 calc R . P C 2
O21_5 O 0.1808(5) 0.2674(5) -0.0999(4) 0.041(3) Uiso 1 1 d D U . . .
C22_5 C 0.152(4) 0.3415(14) -0.152(2) 0.051(7) Uiso 0.480(13) 1 d D U P D 1
H22A_5 H 0.201996 0.369800 -0.187589 0.062 Uiso 0.480(13) 1 calc R . P D 1
H22B_5 H 0.121064 0.379950 -0.127240 0.062 Uiso 0.480(13) 1 calc R . P D 1
C23_5 C 0.093(2) 0.322(3) -0.1937(18) 0.047(8) Uiso 0.480(13) 1 d D U P D 1
H23A_5 H 0.040020 0.299814 -0.159220 0.057 Uiso 0.480(13) 1 calc R . P D 1
H23B_5 H 0.076900 0.373698 -0.232485 0.057 Uiso 0.480(13) 1 calc R . P D 1
C24_5 C 0.134(2) 0.2600(17) -0.2275(15) 0.054(8) Uiso 0.480(13) 1 d D U P D 1
H24A_5 H 0.089758 0.241966 -0.246095 0.065 Uiso 0.480(13) 1 calc R . P D 1
H24B_5 H 0.154766 0.210250 -0.189261 0.065 Uiso 0.480(13) 1 calc R . P D 1
C25_5 C 0.2109(17) 0.2932(18) -0.2931(16) 0.060(9) Uiso 0.480(13) 1 d D U P D 1
H25A_5 H 0.256876 0.308202 -0.274731 0.072 Uiso 0.480(13) 1 calc R . P D 1
H25B_5 H 0.191105 0.343982 -0.331214 0.072 Uiso 0.480(13) 1 calc R . P D 1
C26_5 C 0.2467(18) 0.2243(19) -0.3275(16) 0.087(13) Uiso 0.480(13) 1 d D U P D
1
H26A_5 H 0.294444 0.245364 -0.368017 0.131 Uiso 0.480(13) 1 calc R . P D 1
H26B_5 H 0.266851 0.174393 -0.289824 0.131 Uiso 0.480(13) 1 calc R . P D 1
H26C_5 H 0.201212 0.210100 -0.346192 0.131 Uiso 0.480(13) 1 calc R . P D 1
C22B_5 C 0.163(6) 0.332(2) -0.165(3) 0.052(9) Uiso 0.262(14) 1 d D U P D 2
H22C_5 H 0.215129 0.361966 -0.191845 0.062 Uiso 0.262(14) 1 calc R . P D 2
H22D_5 H 0.118130 0.372287 -0.151861 0.062 Uiso 0.262(14) 1 calc R . P D 2
C23B_5 C 0.132(5) 0.295(3) -0.213(2) 0.053(8) Uiso 0.262(14) 1 d D U P D 2
H23C_5 H 0.178035 0.256113 -0.226926 0.063 Uiso 0.262(14) 1 calc R . P D 2
H23D_5 H 0.081876 0.262390 -0.184510 0.063 Uiso 0.262(14) 1 calc R . P D 2
C24B_5 C 0.108(3) 0.358(3) -0.2805(19) 0.046(19) Uiso 0.262(14) 1 d D U P D 2
H24C_5 H 0.157370 0.392202 -0.308851 0.055 Uiso 0.262(14) 1 calc R . P D 2
H24D_5 H 0.059931 0.395059 -0.267464 0.055 Uiso 0.262(14) 1 calc R . P D 2
C25B_5 C 0.081(5) 0.314(3) -0.330(3) 0.081(19) Uiso 0.262(14) 1 d D U P D 2
H25C_5 H 0.131084 0.280201 -0.346185 0.097 Uiso 0.262(14) 1 calc R . P D 2
H25D_5 H 0.035630 0.275260 -0.299796 0.097 Uiso 0.262(14) 1 calc R . P D 2
C26B_5 C 0.048(3) 0.379(3) -0.399(2) 0.08(2) Uiso 0.262(14) 1 d D U P D 2
H26D_5 H 0.031469 0.350099 -0.427929 0.123 Uiso 0.262(14) 1 calc R . P D 2
H26E_5 H -0.002663 0.411979 -0.383009 0.123 Uiso 0.262(14) 1 calc R . P D 2
H26F_5 H 0.092744 0.416918 -0.429375 0.123 Uiso 0.262(14) 1 calc R . P D 2
C22C_5 C 0.150(8) 0.341(2) -0.152(4) 0.051(8) Uiso 0.258(17) 1 d D U P D 3
H22E_5 H 0.197803 0.377085 -0.179618 0.062 Uiso 0.258(17) 1 calc R . P D 3
H22F_5 H 0.107158 0.372191 -0.125357 0.062 Uiso 0.258(17) 1 calc R . P D 3
C23C_5 C 0.109(5) 0.320(6) -0.204(3) 0.050(9) Uiso 0.258(17) 1 d D U P D 3
H23E_5 H 0.063322 0.280574 -0.175919 0.060 Uiso 0.258(17) 1 calc R . P D 3
H23F_5 H 0.081151 0.371486 -0.235976 0.060 Uiso 0.258(17) 1 calc R . P D 3
C24C_5 C 0.171(3) 0.282(4) -0.251(3) 0.055(9) Uiso 0.258(17) 1 d D U P D 3
H24E_5 H 0.201397 0.232562 -0.219588 0.066 Uiso 0.258(17) 1 calc R . P D 3
H24F_5 H 0.214430 0.322779 -0.281999 0.066 Uiso 0.258(17) 1 calc R . P D 3
C25C_5 C 0.128(3) 0.254(3) -0.303(2) 0.05(2) Uiso 0.258(17) 1 d D U P D 3
H25E_5 H 0.172798 0.225943 -0.330761 0.063 Uiso 0.258(17) 1 calc R . P D 3
H25F_5 H 0.085017 0.213760 -0.272482 0.063 Uiso 0.258(17) 1 calc R . P D 3
C26C_5 C 0.085(5) 0.330(4) -0.359(4) 0.10(2) Uiso 0.258(17) 1 d D U P D 3
H26G_5 H 0.059198 0.309681 -0.389499 0.157 Uiso 0.258(17) 1 calc R . P D 3
H26H_5 H 0.039786 0.357408 -0.331695 0.157 Uiso 0.258(17) 1 calc R . P D 3
H26I_5 H 0.127566 0.369591 -0.389973 0.157 Uiso 0.258(17) 1 calc R . P D 3
C1_6 C 0.8995(12) 0.1485(12) 0.0055(10) 0.088(6) Uiso 1 1 d . U . . .
F2_6 F 0.8445(5) 0.1589(5) -0.0399(5) 0.084(3) Uiso 1 1 d . U . . .
F3_6 F 0.9630(5) 0.1999(5) -0.0393(4) 0.081(3) Uiso 1 1 d . U . . .
F4_6 F 0.9390(5) 0.0712(6) 0.0135(5) 0.089(3) Uiso 1 1 d . U . . .
C5_6 C 0.8663(9) 0.1616(9) 0.0724(8) 0.054(5) Uiso 1 1 d . U . . .
C6_6 C 0.9169(9) 0.1414(8) 0.1254(8) 0.061(5) Uiso 1 1 d . U . . .
H6_6 H 0.973883 0.118686 0.116212 0.073 Uiso 1 1 calc R . . . .
C7_6 C 0.8870(10) 0.1534(9) 0.1902(9) 0.079(5) Uiso 1 1 d . U . . .
H7_6 H 0.921953 0.136714 0.226818 0.094 Uiso 1 1 calc R . . . .
C8_6 C 0.8047(9) 0.1904(9) 0.2031(8) 0.064(5) Uiso 1 1 d . U . . .
H8_6 H 0.782990 0.200875 0.247650 0.077 Uiso 1 1 calc R . . . .
C9_6 C 0.7566(9) 0.2109(9) 0.1492(8) 0.063(5) Uiso 1 1 d . U . . .
H9_6 H 0.700367 0.235481 0.157975 0.076 Uiso 1 1 calc R . . . .
C10_6 C 0.7836(9) 0.1987(9) 0.0843(8) 0.067(5) Uiso 1 1 d . U . . .
H10_6 H 0.747893 0.214535 0.048272 0.080 Uiso 1 1 calc R . . . .

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1_1 C2_1 1.390(13) . ?
C1_1 C6_1 1.437(14) . ?
C1_1 C1_2 1.427(15) . ?
C2_1 C3_1 1.424(15) . ?
C2_1 C2_5 1.421(14) . ?
C3_1 H3_1 0.9500 . ?
C3_1 C4_1 1.356(14) . ?
C4_1 C5_1 1.405(14) . ?
C4_1 C14_1 1.493(16) . ?
C5_1 C6_1 1.414(15) . ?
C5_1 C10_1 1.371(14) . ?
C6_1 C7_1 1.401(13) . ?
C7_1 C8_1 1.417(14) . ?
C7_1 C7_2 1.455(15) . ?
C8_1 H8_1 0.9500 . ?
C8_1 C9_1 1.391(15) . ?
C9_1 H9_1 0.9500 . ?
C9_1 C10_1 1.386(14) . ?
C10_1 C11_1 1.480(16) . ?
C11_1 O12_1 1.228(13) . ?
C11_1 N13_1 1.383(13) . ?
N13_1 C14_1 1.372(14) . ?
N13_1 C16_1 1.515(13) . ?
C14_1 O15_1 1.234(12) . ?
C16_1 H16_1 1.0000 . ?
C16_1 C17_1 1.510(15) . ?
C16_1 C22_1 1.508(15) . ?
C17_1 H17A_1 0.9900 . ?
C17_1 H17B_1 0.9900 . ?
C17_1 C18_1 1.516(15) . ?
C18_1 H18A_1 0.9900 . ?
C18_1 H18B_1 0.9900 . ?
C18_1 C19_1 1.533(17) . ?
C19_1 H19A_1 0.9900 . ?
C19_1 H19B_1 0.9900 . ?
C19_1 C20_1 1.552(17) . ?
C20_1 H20A_1 0.9900 . ?
C20_1 H20B_1 0.9900 . ?
C20_1 C21_1 1.442(16) . ?
C21_1 H21A_1 0.9800 . ?
C21_1 H21B_1 0.9800 . ?
C21_1 H21C_1 0.9800 . ?
C22_1 H22A_1 0.9900 . ?
C22_1 H22B_1 0.9900 . ?
C22_1 C23_1 1.535(15) . ?
C23_1 H23A_1 0.9900 . ?
C23_1 H23B_1 0.9900 . ?
C23_1 C24_1 1.518(14) . ?
C24_1 H24A_1 0.9900 . ?
C24_1 H24B_1 0.9900 . ?
C24_1 C25_1 1.501(16) . ?
C25_1 H25A_1 0.9900 . ?
C25_1 H25B_1 0.9900 . ?
C25_1 C26_1 1.578(17) . ?
C26_1 H26A_1 0.9800 . ?
C26_1 H26B_1 0.9800 . ?
C26_1 H26C_1 0.9800 . ?
C1_2 C2_2 1.434(14) . ?
C1_2 C6_2 1.443(13) . ?
C2_2 C3_2 1.412(14) . ?
C2_2 C1_5 1.462(14) . ?
C3_2 H3_2 0.9500 . ?
C3_2 C4_2 1.352(13) . ?
C4_2 C5_2 1.403(14) . ?
C4_2 C14_2 1.494(15) . ?
C5_2 C6_2 1.421(14) . ?
C5_2 C10_2 1.400(13) . ?
C6_2 C7_2 1.420(14) . ?
C7_2 C8_2 1.403(13) . ?
C8_2 H8_2 0.9500 . ?
C8_2 C9_2 1.389(15) . ?
C9_2 H9_2 0.9500 . ?
C9_2 C10_2 1.375(14) . ?
C10_2 C11_2 1.468(16) . ?
C11_2 O12_2 1.233(12) . ?
C11_2 N13_2 1.381(14) . ?
N13_2 C14_2 1.385(13) . ?
N13_2 C16_2 1.490(14) . ?
C14_2 O15_2 1.214(13) . ?
C16_2 H16_2 1.0000 . ?
C16_2 H16B_2 1.0000 . ?
C16_2 C17_2 1.485(15) . ?
C16_2 C22_2 1.499(17) . ?
C16_2 C17B_2 1.47(2) . ?
C16_2 C22B_2 1.48(2) . ?
C17_2 H17A_2 0.9900 . ?
C17_2 H17B_2 0.9900 . ?
C17_2 C18_2 1.502(16) . ?
C18_2 H18A_2 0.9900 . ?
C18_2 H18B_2 0.9900 . ?
C18_2 C19_2 1.56(2) . ?
C19_2 H19A_2 0.9900 . ?
C19_2 H19B_2 0.9900 . ?
C19_2 C20_2 1.54(2) . ?
C20_2 H20A_2 0.9900 . ?
C20_2 H20B_2 0.9900 . ?
C20_2 C21_2 1.53(3) . ?
C21_2 H21A_2 0.9800 . ?
C21_2 H21B_2 0.9800 . ?
C21_2 H21C_2 0.9800 . ?
C22_2 H22A_2 0.9900 . ?
C22_2 H22B_2 0.9900 . ?
C22_2 C23_2 1.539(17) . ?
C23_2 H23A_2 0.9900 . ?
C23_2 H23B_2 0.9900 . ?
C23_2 C24_2 1.513(18) . ?
C24_2 H24A_2 0.9900 . ?
C24_2 H24B_2 0.9900 . ?
C24_2 C25_2 1.449(18) . ?
C25_2 H25A_2 0.9900 . ?
C25_2 H25B_2 0.9900 . ?
C25_2 C26_2 1.54(2) . ?
C26_2 H26A_2 0.9800 . ?
C26_2 H26B_2 0.9800 . ?
C26_2 H26C_2 0.9800 . ?
C17B_2 H17C_2 0.9900 . ?
C17B_2 H17D_2 0.9900 . ?
C17B_2 C18B_2 1.50(2) . ?
C18B_2 H18C_2 0.9900 . ?
C18B_2 H18D_2 0.9900 . ?
C18B_2 C19B_2 1.55(3) . ?
C19B_2 H19C_2 0.9900 . ?
C19B_2 H19D_2 0.9900 . ?
C19B_2 C20B_2 1.54(3) . ?
C20B_2 H20C_2 0.9900 . ?
C20B_2 H20D_2 0.9900 . ?
C20B_2 C21B_2 1.53(3) . ?
C21B_2 H21D_2 0.9800 . ?
C21B_2 H21E_2 0.9800 . ?
C21B_2 H21F_2 0.9800 . ?
C22B_2 H22C_2 0.9900 . ?
C22B_2 H22D_2 0.9900 . ?
C22B_2 C23B_2 1.53(2) . ?
C23B_2 H23C_2 0.9900 . ?
C23B_2 H23D_2 0.9900 . ?
C23B_2 C24B_2 1.51(3) . ?
C24B_2 H24C_2 0.9900 . ?
C24B_2 H24D_2 0.9900 . ?
C24B_2 C25B_2 1.42(3) . ?
C25B_2 H25C_2 0.9900 . ?
C25B_2 H25D_2 0.9900 . ?
C25B_2 C26B_2 1.54(3) . ?
C26B_2 H26D_2 0.9800 . ?
C26B_2 H26E_2 0.9800 . ?
C26B_2 H26F_2 0.9800 . ?
C1_3 C2_3 1.414(13) . ?
C1_3 C6_3 1.421(14) . ?
C1_3 C1_4 1.443(14) . ?
C2_3 C3_3 1.420(14) . ?
C2_3 C12_5 1.443(14) . ?
C3_3 H3_3 0.9500 . ?
C3_3 C4_3 1.345(14) . ?
C4_3 C5_3 1.403(14) . ?
C4_3 C14_3 1.493(16) . ?
C5_3 C6_3 1.411(15) . ?
C5_3 C10_3 1.387(15) . ?
C6_3 C7_3 1.422(14) . ?
C7_3 C8_3 1.374(14) . ?
C7_3 C7_4 1.443(15) . ?
C8_3 H8_3 0.9500 . ?
C8_3 C9_3 1.384(15) . ?
C9_3 H9_3 0.9500 . ?
C9_3 C10_3 1.390(15) . ?
C10_3 C11_3 1.465(17) . ?
C11_3 O12_3 1.249(15) . ?
C11_3 N13_3 1.382(16) . ?
N13_3 C14_3 1.390(14) . ?
N13_3 C16_3 1.505(15) . ?
C14_3 O15_3 1.213(13) . ?
C16_3 H16_3 1.0000 . ?
C16_3 H16B_3 1.0000 . ?
C16_3 C17_3 1.473(16) . ?
C16_3 C22_3 1.434(18) . ?
C16_3 C22B_3 1.44(2) . ?
C17_3 H17A_3 0.9900 . ?
C17_3 H17B_3 0.9900 . ?
C17_3 C18_3 1.552(16) . ?
C18_3 H18A_3 0.9900 . ?
C18_3 H18B_3 0.9900 . ?
C18_3 C19_3 1.566(16) . ?
C19_3 H19A_3 0.9900 . ?
C19_3 H19B_3 0.9900 . ?
C19_3 C20_3 1.536(17) . ?
C20_3 H20A_3 0.9900 . ?
C20_3 H20B_3 0.9900 . ?
C20_3 C21_3 1.532(18) . ?
C21_3 H21A_3 0.9800 . ?
C21_3 H21B_3 0.9800 . ?
C21_3 H21C_3 0.9800 . ?
C22_3 H22A_3 0.9900 . ?
C22_3 H22B_3 0.9900 . ?
C22_3 C23_3 1.51(2) . ?
C23_3 H23A_3 0.9900 . ?
C23_3 H23B_3 0.9900 . ?
C23_3 C24_3 1.49(2) . ?
C24_3 H24A_3 0.9900 . ?
C24_3 H24B_3 0.9900 . ?
C24_3 C25_3 1.51(2) . ?
C25_3 H25A_3 0.9900 . ?
C25_3 H25B_3 0.9900 . ?
C25_3 C26_3 1.53(3) . ?
C26_3 H26A_3 0.9800 . ?
C26_3 H26B_3 0.9800 . ?
C26_3 H26C_3 0.9800 . ?
C22B_3 H22C_3 0.9900 . ?
C22B_3 H22D_3 0.9900 . ?
C22B_3 C23B_3 1.48(2) . ?
C23B_3 H23C_3 0.9900 . ?
C23B_3 H23D_3 0.9900 . ?
C23B_3 C24B_3 1.48(3) . ?
C24B_3 H24C_3 0.9900 . ?
C24B_3 H24D_3 0.9900 . ?
C24B_3 C25B_3 1.50(2) . ?
C25B_3 H25C_3 0.9900 . ?
C25B_3 H25D_3 0.9900 . ?
C25B_3 C26B_3 1.54(3) . ?
C26B_3 H26D_3 0.9800 . ?
C26B_3 H26E_3 0.9800 . ?
C26B_3 H26F_3 0.9800 . ?
C1_4 C2_4 1.395(13) . ?
C1_4 C6_4 1.424(14) . ?
C2_4 C3_4 1.438(14) . ?
C2_4 C11_5 1.445(14) . ?
C3_4 H3_4 0.9500 . ?
C3_4 C4_4 1.356(14) . ?
C4_4 C5_4 1.407(14) . ?
C4_4 C14_4 1.490(15) . ?
C5_4 C6_4 1.423(14) . ?
C5_4 C10_4 1.393(14) . ?
C6_4 C7_4 1.412(14) . ?
C7_4 C8_4 1.400(14) . ?
C8_4 H8_4 0.9500 . ?
C8_4 C9_4 1.396(14) . ?
C9_4 H9_4 0.9500 . ?
C9_4 C10_4 1.373(14) . ?
C10_4 C11_4 1.467(15) . ?
C11_4 O12_4 1.258(12) . ?
C11_4 N13_4 1.360(13) . ?
N13_4 C14_4 1.408(13) . ?
N13_4 C16_4 1.503(14) . ?
C14_4 O15_4 1.200(12) . ?
C16_4 H16_4 1.0000 . ?
C16_4 C17_4 1.525(15) . ?
C16_4 C22_4 1.498(14) . ?
C17_4 H17A_4 0.9900 . ?
C17_4 H17B_4 0.9900 . ?
C17_4 C18_4 1.512(15) . ?
C18_4 H18A_4 0.9900 . ?
C18_4 H18B_4 0.9900 . ?
C18_4 C19_4 1.511(16) . ?
C19_4 H19A_4 0.9900 . ?
C19_4 H19B_4 0.9900 . ?
C19_4 C20_4 1.508(17) . ?
C20_4 H20A_4 0.9900 . ?
C20_4 H20B_4 0.9900 . ?
C20_4 C21_4 1.528(18) . ?
C21_4 H21A_4 0.9800 . ?
C21_4 H21B_4 0.9800 . ?
C21_4 H21C_4 0.9800 . ?
C22_4 H22A_4 0.9900 . ?
C22_4 H22B_4 0.9900 . ?
C22_4 C23_4 1.484(15) . ?
C23_4 H23A_4 0.9900 . ?
C23_4 H23B_4 0.9900 . ?
C23_4 C24_4 1.514(15) . ?
C24_4 H24A_4 0.9900 . ?
C24_4 H24B_4 0.9900 . ?
C24_4 C25_4 1.493(17) . ?
C25_4 H25A_4 0.9900 . ?
C25_4 H25B_4 0.9900 . ?
C25_4 C26_4 1.536(17) . ?
C26_4 H26A_4 0.9800 . ?
C26_4 H26B_4 0.9800 . ?
C26_4 H26C_4 0.9800 . ?
C1_5 C2_5 1.415(14) . ?
C1_5 C14_5 1.427(14) . ?
C2_5 C3_5 1.430(13) . ?
C3_5 H3_5 0.9500 . ?
C3_5 C4_5 1.354(14) . ?
C4_5 H4_5 0.9500 . ?
C4_5 C5_5 1.419(15) . ?
C5_5 C6_5 1.397(14) . ?
C5_5 C14_5 1.425(14) . ?
C6_5 C7_5 1.385(15) . ?
C6_5 O15_5 1.392(12) . ?
C7_5 C8_5 1.436(14) . ?
C7_5 O21_5 1.360(13) . ?
C8_5 C9_5 1.415(15) . ?
C8_5 C13_5 1.396(14) . ?
C9_5 H9_5 0.9500 . ?
C9_5 C10_5 1.368(14) . ?
C10_5 H10_5 0.9500 . ?
C10_5 C11_5 1.424(14) . ?
C11_5 C12_5 1.410(14) . ?
C12_5 C13_5 1.464(14) . ?
C13_5 C14_5 1.450(15) . ?
O15_5 C16_5 1.442(16) . ?
O15_5 C16B_5 1.444(15) . ?
C16_5 H16A_5 0.9900 . ?
C16_5 H16B_5 0.9900 . ?
C16_5 C17_5 1.499(18) . ?
C17_5 H17A_5 0.9900 . ?
C17_5 H17B_5 0.9900 . ?
C17_5 C18_5 1.54(2) . ?
C18_5 H18A_5 0.9900 . ?
C18_5 H18B_5 0.9900 . ?
C18_5 C19_5 1.42(2) . ?
C19_5 H19A_5 0.9900 . ?
C19_5 H19B_5 0.9900 . ?
C19_5 C20_5 1.56(2) . ?
C20_5 H20A_5 0.9800 . ?
C20_5 H20B_5 0.9800 . ?
C20_5 H20C_5 0.9800 . ?
C16B_5 H16C_5 0.9900 . ?
C16B_5 H16D_5 0.9900 . ?
C16B_5 C17B_5 1.500(18) . ?
C17B_5 H17C_5 0.9900 . ?
C17B_5 H17D_5 0.9900 . ?
C17B_5 C18B_5 1.56(2) . ?
C18B_5 H18C_5 0.9900 . ?
C18B_5 H18D_5 0.9900 . ?
C18B_5 C19B_5 1.43(2) . ?
C19B_5 H19C_5 0.9900 . ?
C19B_5 H19D_5 0.9900 . ?
C19B_5 C20B_5 1.56(2) . ?
C20B_5 H20D_5 0.9800 . ?
C20B_5 H20E_5 0.9800 . ?
C20B_5 H20F_5 0.9800 . ?
O21_5 C22_5 1.414(16) . ?
O21_5 C22B_5 1.414(19) . ?
O21_5 C22C_5 1.414(19) . ?
C22_5 H22A_5 0.9900 . ?
C22_5 H22B_5 0.9900 . ?
C22_5 C23_5 1.52(2) . ?
C23_5 H23A_5 0.9900 . ?
C23_5 H23B_5 0.9900 . ?
C23_5 C24_5 1.47(3) . ?
C24_5 H24A_5 0.9900 . ?
C24_5 H24B_5 0.9900 . ?
C24_5 C25_5 1.58(3) . ?
C25_5 H25A_5 0.9900 . ?
C25_5 H25B_5 0.9900 . ?
C25_5 C26_5 1.56(3) . ?
C26_5 H26A_5 0.9800 . ?
C26_5 H26B_5 0.9800 . ?
C26_5 H26C_5 0.9800 . ?
C22B_5 H22C_5 0.9900 . ?
C22B_5 H22D_5 0.9900 . ?
C22B_5 C23B_5 1.52(2) . ?
C23B_5 H23C_5 0.9900 . ?
C23B_5 H23D_5 0.9900 . ?
C23B_5 C24B_5 1.46(3) . ?
C24B_5 H24C_5 0.9900 . ?
C24B_5 H24D_5 0.9900 . ?
C24B_5 C25B_5 1.59(3) . ?
C25B_5 H25C_5 0.9900 . ?
C25B_5 H25D_5 0.9900 . ?
C25B_5 C26B_5 1.57(4) . ?
C26B_5 H26D_5 0.9800 . ?
C26B_5 H26E_5 0.9800 . ?
C26B_5 H26F_5 0.9800 . ?
C22C_5 H22E_5 0.9900 . ?
C22C_5 H22F_5 0.9900 . ?
C22C_5 C23C_5 1.52(2) . ?
C23C_5 H23E_5 0.9900 . ?
C23C_5 H23F_5 0.9900 . ?
C23C_5 C24C_5 1.47(3) . ?
C24C_5 H24E_5 0.9900 . ?
C24C_5 H24F_5 0.9900 . ?
C24C_5 C25C_5 1.59(3) . ?
C25C_5 H25E_5 0.9900 . ?
C25C_5 H25F_5 0.9900 . ?
C25C_5 C26C_5 1.56(4) . ?
C26C_5 H26G_5 0.9800 . ?
C26C_5 H26H_5 0.9800 . ?
C26C_5 H26I_5 0.9800 . ?
C1_6 F2_6 1.342(17) . ?
C1_6 F3_6 1.374(16) . ?
C1_6 F4_6 1.362(17) . ?
C1_6 C5_6 1.408(19) . ?
C5_6 C6_6 1.382(16) . ?
C5_6 C10_6 1.401(16) . ?
C6_6 H6_6 0.9500 . ?
C6_6 C7_6 1.352(17) . ?
C7_6 H7_6 0.9500 . ?
C7_6 C8_6 1.399(16) . ?
C8_6 H8_6 0.9500 . ?
C8_6 C9_6 1.366(16) . ?
C9_6 H9_6 0.9500 . ?
C9_6 C10_6 1.353(16) . ?
C10_6 H10_6 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
C2_1 C1_1 C6_1 120.6(12) . . ?
C2_1 C1_1 C1_2 119.5(12) . . ?
C1_2 C1_1 C6_1 119.5(11) . . ?
C1_1 C2_1 C3_1 118.2(12) . . ?
C1_1 C2_1 C2_5 119.7(12) . . ?
C2_5 C2_1 C3_1 122.0(12) . . ?
C2_1 C3_1 H3_1 119.4 . . ?
C4_1 C3_1 C2_1 121.1(12) . . ?
C4_1 C3_1 H3_1 119.4 . . ?
C3_1 C4_1 C5_1 122.2(13) . . ?
C3_1 C4_1 C14_1 118.6(12) . . ?
C5_1 C4_1 C14_1 119.3(13) . . ?
C4_1 C5_1 C6_1 118.3(12) . . ?
C10_1 C5_1 C4_1 120.2(13) . . ?
C10_1 C5_1 C6_1 121.5(12) . . ?
C5_1 C6_1 C1_1 119.3(12) . . ?
C7_1 C6_1 C1_1 120.8(12) . . ?
C7_1 C6_1 C5_1 119.8(12) . . ?
C6_1 C7_1 C8_1 118.3(12) . . ?
C6_1 C7_1 C7_2 120.1(12) . . ?
C8_1 C7_1 C7_2 121.4(12) . . ?
C7_1 C8_1 H8_1 120.0 . . ?
C9_1 C8_1 C7_1 120.0(12) . . ?
C9_1 C8_1 H8_1 120.0 . . ?
C8_1 C9_1 H9_1 119.2 . . ?
C10_1 C9_1 C8_1 121.6(13) . . ?
C10_1 C9_1 H9_1 119.2 . . ?
C5_1 C10_1 C9_1 118.7(13) . . ?
C5_1 C10_1 C11_1 121.2(13) . . ?
C9_1 C10_1 C11_1 120.1(13) . . ?
O12_1 C11_1 C10_1 119.9(13) . . ?
O12_1 C11_1 N13_1 122.4(13) . . ?
N13_1 C11_1 C10_1 117.6(13) . . ?
C11_1 N13_1 C16_1 117.4(11) . . ?
C14_1 N13_1 C11_1 123.2(12) . . ?
C14_1 N13_1 C16_1 118.9(11) . . ?
N13_1 C14_1 C4_1 118.3(12) . . ?
O15_1 C14_1 C4_1 120.8(13) . . ?
O15_1 C14_1 N13_1 120.8(13) . . ?
N13_1 C16_1 H16_1 106.2 . . ?
N13_1 C16_1 C17_1 111.4(10) . . ?
N13_1 C16_1 C22_1 109.9(10) . . ?
C17_1 C16_1 H16_1 106.2 . . ?
C17_1 C16_1 C22_1 116.4(11) . . ?
C22_1 C16_1 H16_1 106.2 . . ?
C16_1 C17_1 H17A_1 109.2 . . ?
C16_1 C17_1 H17B_1 109.2 . . ?
C16_1 C17_1 C18_1 112.2(10) . . ?
H17A_1 C17_1 H17B_1 107.9 . . ?
C18_1 C17_1 H17A_1 109.2 . . ?
C18_1 C17_1 H17B_1 109.2 . . ?
C17_1 C18_1 H18A_1 108.8 . . ?
C17_1 C18_1 H18B_1 108.8 . . ?
C17_1 C18_1 C19_1 113.7(11) . . ?
H18A_1 C18_1 H18B_1 107.7 . . ?
C19_1 C18_1 H18A_1 108.8 . . ?
C19_1 C18_1 H18B_1 108.8 . . ?
C18_1 C19_1 H19A_1 108.4 . . ?
C18_1 C19_1 H19B_1 108.4 . . ?
C18_1 C19_1 C20_1 115.4(12) . . ?
H19A_1 C19_1 H19B_1 107.5 . . ?
C20_1 C19_1 H19A_1 108.4 . . ?
C20_1 C19_1 H19B_1 108.4 . . ?
C19_1 C20_1 H20A_1 108.8 . . ?
C19_1 C20_1 H20B_1 108.8 . . ?
H20A_1 C20_1 H20B_1 107.7 . . ?
C21_1 C20_1 C19_1 113.6(14) . . ?
C21_1 C20_1 H20A_1 108.8 . . ?
C21_1 C20_1 H20B_1 108.8 . . ?
C20_1 C21_1 H21A_1 109.5 . . ?
C20_1 C21_1 H21B_1 109.5 . . ?
C20_1 C21_1 H21C_1 109.5 . . ?
H21A_1 C21_1 H21B_1 109.5 . . ?
H21A_1 C21_1 H21C_1 109.5 . . ?
H21B_1 C21_1 H21C_1 109.5 . . ?
C16_1 C22_1 H22A_1 108.1 . . ?
C16_1 C22_1 H22B_1 108.1 . . ?
C16_1 C22_1 C23_1 116.6(11) . . ?
H22A_1 C22_1 H22B_1 107.3 . . ?
C23_1 C22_1 H22A_1 108.1 . . ?
C23_1 C22_1 H22B_1 108.1 . . ?
C22_1 C23_1 H23A_1 108.8 . . ?
C22_1 C23_1 H23B_1 108.8 . . ?
H23A_1 C23_1 H23B_1 107.7 . . ?
C24_1 C23_1 C22_1 113.8(11) . . ?
C24_1 C23_1 H23A_1 108.8 . . ?
C24_1 C23_1 H23B_1 108.8 . . ?
C23_1 C24_1 H24A_1 109.4 . . ?
C23_1 C24_1 H24B_1 109.4 . . ?
H24A_1 C24_1 H24B_1 108.0 . . ?
C25_1 C24_1 C23_1 111.4(11) . . ?
C25_1 C24_1 H24A_1 109.4 . . ?
C25_1 C24_1 H24B_1 109.4 . . ?
C24_1 C25_1 H25A_1 109.8 . . ?
C24_1 C25_1 H25B_1 109.8 . . ?
C24_1 C25_1 C26_1 109.2(12) . . ?
H25A_1 C25_1 H25B_1 108.3 . . ?
C26_1 C25_1 H25A_1 109.8 . . ?
C26_1 C25_1 H25B_1 109.8 . . ?
C25_1 C26_1 H26A_1 109.5 . . ?
C25_1 C26_1 H26B_1 109.5 . . ?
C25_1 C26_1 H26C_1 109.5 . . ?
H26A_1 C26_1 H26B_1 109.5 . . ?
H26A_1 C26_1 H26C_1 109.5 . . ?
H26B_1 C26_1 H26C_1 109.5 . . ?
C1_1 C1_2 C2_2 121.5(11) . . ?
C1_1 C1_2 C6_2 119.4(11) . . ?
C2_2 C1_2 C6_2 119.0(11) . . ?
C1_2 C2_2 C1_5 118.1(11) . . ?
C3_2 C2_2 C1_2 118.7(11) . . ?
C3_2 C2_2 C1_5 122.9(12) . . ?
C2_2 C3_2 H3_2 119.2 . . ?
C4_2 C3_2 C2_2 121.5(12) . . ?
C4_2 C3_2 H3_2 119.2 . . ?
C3_2 C4_2 C5_2 122.2(12) . . ?
C3_2 C4_2 C14_2 120.0(12) . . ?
C5_2 C4_2 C14_2 117.8(12) . . ?
C4_2 C5_2 C6_2 119.0(11) . . ?
C10_2 C5_2 C4_2 122.0(12) . . ?
C10_2 C5_2 C6_2 118.9(12) . . ?
C5_2 C6_2 C1_2 119.4(11) . . ?
C5_2 C6_2 C7_2 119.7(11) . . ?
C7_2 C6_2 C1_2 120.8(12) . . ?
C6_2 C7_2 C7_1 118.8(11) . . ?
C8_2 C7_2 C7_1 122.3(12) . . ?
C8_2 C7_2 C6_2 119.0(12) . . ?
C7_2 C8_2 H8_2 119.6 . . ?
C9_2 C8_2 C7_2 120.8(13) . . ?
C9_2 C8_2 H8_2 119.6 . . ?
C8_2 C9_2 H9_2 119.8 . . ?
C10_2 C9_2 C8_2 120.3(13) . . ?
C10_2 C9_2 H9_2 119.8 . . ?
C5_2 C10_2 C11_2 118.4(12) . . ?
C9_2 C10_2 C5_2 121.3(13) . . ?
C9_2 C10_2 C11_2 120.3(12) . . ?
O12_2 C11_2 C10_2 119.1(13) . . ?
O12_2 C11_2 N13_2 120.1(13) . . ?
N13_2 C11_2 C10_2 120.8(12) . . ?
C11_2 N13_2 C14_2 120.8(12) . . ?
C11_2 N13_2 C16_2 118.9(11) . . ?
C14_2 N13_2 C16_2 120.1(11) . . ?
N13_2 C14_2 C4_2 120.1(13) . . ?
O15_2 C14_2 C4_2 119.3(12) . . ?
O15_2 C14_2 N13_2 120.5(13) . . ?
N13_2 C16_2 H16_2 105.9 . . ?
N13_2 C16_2 H16B_2 97.7 . . ?
N13_2 C16_2 C17_2 111.7(11) . . ?
N13_2 C16_2 C22_2 109.8(12) . . ?
C17_2 C16_2 H16_2 105.9 . . ?
C17_2 C16_2 C22_2 116.9(13) . . ?
C22_2 C16_2 H16_2 105.9 . . ?
C17B_2 C16_2 N13_2 115.2(19) . . ?
C17B_2 C16_2 H16B_2 97.7 . . ?
C17B_2 C16_2 C22B_2 121(3) . . ?
C22B_2 C16_2 N13_2 118(2) . . ?
C22B_2 C16_2 H16B_2 97.7 . . ?
C16_2 C17_2 H17A_2 108.1 . . ?
C16_2 C17_2 H17B_2 108.1 . . ?
C16_2 C17_2 C18_2 116.9(13) . . ?
H17A_2 C17_2 H17B_2 107.3 . . ?
C18_2 C17_2 H17A_2 108.1 . . ?
C18_2 C17_2 H17B_2 108.1 . . ?
C17_2 C18_2 H18A_2 108.6 . . ?
C17_2 C18_2 H18B_2 108.6 . . ?
C17_2 C18_2 C19_2 114.5(15) . . ?
H18A_2 C18_2 H18B_2 107.6 . . ?
C19_2 C18_2 H18A_2 108.6 . . ?
C19_2 C18_2 H18B_2 108.6 . . ?
C18_2 C19_2 H19A_2 109.3 . . ?
C18_2 C19_2 H19B_2 109.3 . . ?
H19A_2 C19_2 H19B_2 107.9 . . ?
C20_2 C19_2 C18_2 111.8(15) . . ?
C20_2 C19_2 H19A_2 109.3 . . ?
C20_2 C19_2 H19B_2 109.3 . . ?
C19_2 C20_2 H20A_2 109.8 . . ?
C19_2 C20_2 H20B_2 109.8 . . ?
C19_2 C20_2 C21_2 109.5(17) . . ?
H20A_2 C20_2 H20B_2 108.2 . . ?
C21_2 C20_2 H20A_2 109.8 . . ?
C21_2 C20_2 H20B_2 109.8 . . ?
C20_2 C21_2 H21A_2 109.5 . . ?
C20_2 C21_2 H21B_2 109.5 . . ?
C20_2 C21_2 H21C_2 109.5 . . ?
H21A_2 C21_2 H21B_2 109.5 . . ?
H21A_2 C21_2 H21C_2 109.5 . . ?
H21B_2 C21_2 H21C_2 109.5 . . ?
C16_2 C22_2 H22A_2 108.5 . . ?
C16_2 C22_2 H22B_2 108.5 . . ?
C16_2 C22_2 C23_2 115.0(14) . . ?
H22A_2 C22_2 H22B_2 107.5 . . ?
C23_2 C22_2 H22A_2 108.5 . . ?
C23_2 C22_2 H22B_2 108.5 . . ?
C22_2 C23_2 H23A_2 108.8 . . ?
C22_2 C23_2 H23B_2 108.8 . . ?
H23A_2 C23_2 H23B_2 107.7 . . ?
C24_2 C23_2 C22_2 113.7(15) . . ?
C24_2 C23_2 H23A_2 108.8 . . ?
C24_2 C23_2 H23B_2 108.8 . . ?
C23_2 C24_2 H24A_2 108.1 . . ?
C23_2 C24_2 H24B_2 108.1 . . ?
H24A_2 C24_2 H24B_2 107.3 . . ?
C25_2 C24_2 C23_2 116.7(14) . . ?
C25_2 C24_2 H24A_2 108.1 . . ?
C25_2 C24_2 H24B_2 108.1 . . ?
C24_2 C25_2 H25A_2 109.2 . . ?
C24_2 C25_2 H25B_2 109.2 . . ?
C24_2 C25_2 C26_2 111.9(15) . . ?
H25A_2 C25_2 H25B_2 107.9 . . ?
C26_2 C25_2 H25A_2 109.2 . . ?
C26_2 C25_2 H25B_2 109.2 . . ?
C25_2 C26_2 H26A_2 109.5 . . ?
C25_2 C26_2 H26B_2 109.5 . . ?
C25_2 C26_2 H26C_2 109.5 . . ?
H26A_2 C26_2 H26B_2 109.5 . . ?
H26A_2 C26_2 H26C_2 109.5 . . ?
H26B_2 C26_2 H26C_2 109.5 . . ?
C16_2 C17B_2 H17C_2 108.6 . . ?
C16_2 C17B_2 H17D_2 108.6 . . ?
C16_2 C17B_2 C18B_2 115(3) . . ?
H17C_2 C17B_2 H17D_2 107.5 . . ?
C18B_2 C17B_2 H17C_2 108.6 . . ?
C18B_2 C17B_2 H17D_2 108.6 . . ?
C17B_2 C18B_2 H18C_2 109.0 . . ?
C17B_2 C18B_2 H18D_2 109.0 . . ?
C17B_2 C18B_2 C19B_2 113(3) . . ?
H18C_2 C18B_2 H18D_2 107.8 . . ?
C19B_2 C18B_2 H18C_2 109.0 . . ?
C19B_2 C18B_2 H18D_2 109.0 . . ?
C18B_2 C19B_2 H19C_2 109.0 . . ?
C18B_2 C19B_2 H19D_2 109.0 . . ?
H19C_2 C19B_2 H19D_2 107.8 . . ?
C20B_2 C19B_2 C18B_2 113(3) . . ?
C20B_2 C19B_2 H19C_2 109.0 . . ?
C20B_2 C19B_2 H19D_2 109.0 . . ?
C19B_2 C20B_2 H20C_2 110.0 . . ?
C19B_2 C20B_2 H20D_2 110.0 . . ?
C19B_2 C20B_2 C21B_2 108(3) . . ?
H20C_2 C20B_2 H20D_2 108.4 . . ?
C21B_2 C20B_2 H20C_2 110.0 . . ?
C21B_2 C20B_2 H20D_2 110.0 . . ?
C20B_2 C21B_2 H21D_2 109.5 . . ?
C20B_2 C21B_2 H21E_2 109.5 . . ?
C20B_2 C21B_2 H21F_2 109.5 . . ?
H21D_2 C21B_2 H21E_2 109.5 . . ?
H21D_2 C21B_2 H21F_2 109.5 . . ?
H21E_2 C21B_2 H21F_2 109.5 . . ?
C16_2 C22B_2 H22C_2 107.0 . . ?
C16_2 C22B_2 H22D_2 107.0 . . ?
C16_2 C22B_2 C23B_2 121(3) . . ?
H22C_2 C22B_2 H22D_2 106.7 . . ?
C23B_2 C22B_2 H22C_2 107.0 . . ?
C23B_2 C22B_2 H22D_2 107.0 . . ?
C22B_2 C23B_2 H23C_2 109.6 . . ?
C22B_2 C23B_2 H23D_2 109.6 . . ?
H23C_2 C23B_2 H23D_2 108.1 . . ?
C24B_2 C23B_2 C22B_2 110(3) . . ?
C24B_2 C23B_2 H23C_2 109.6 . . ?
C24B_2 C23B_2 H23D_2 109.6 . . ?
C23B_2 C24B_2 H24C_2 107.1 . . ?
C23B_2 C24B_2 H24D_2 107.1 . . ?
H24C_2 C24B_2 H24D_2 106.8 . . ?
C25B_2 C24B_2 C23B_2 121(3) . . ?
C25B_2 C24B_2 H24C_2 107.1 . . ?
C25B_2 C24B_2 H24D_2 107.1 . . ?
C24B_2 C25B_2 H25C_2 108.9 . . ?
C24B_2 C25B_2 H25D_2 108.9 . . ?
C24B_2 C25B_2 C26B_2 113(3) . . ?
H25C_2 C25B_2 H25D_2 107.7 . . ?
C26B_2 C25B_2 H25C_2 108.9 . . ?
C26B_2 C25B_2 H25D_2 108.9 . . ?
C25B_2 C26B_2 H26D_2 109.5 . . ?
C25B_2 C26B_2 H26E_2 109.5 . . ?
C25B_2 C26B_2 H26F_2 109.5 . . ?
H26D_2 C26B_2 H26E_2 109.5 . . ?
H26D_2 C26B_2 H26F_2 109.5 . . ?
H26E_2 C26B_2 H26F_2 109.5 . . ?
C2_3 C1_3 C6_3 120.8(11) . . ?
C2_3 C1_3 C1_4 119.5(12) . . ?
C6_3 C1_3 C1_4 119.7(11) . . ?
C1_3 C2_3 C3_3 117.7(12) . . ?
C1_3 C2_3 C12_5 120.2(11) . . ?
C3_3 C2_3 C12_5 121.7(11) . . ?
C2_3 C3_3 H3_3 119.3 . . ?
C4_3 C3_3 C2_3 121.3(12) . . ?
C4_3 C3_3 H3_3 119.3 . . ?
C3_3 C4_3 C5_3 121.9(13) . . ?
C3_3 C4_3 C14_3 119.5(13) . . ?
C5_3 C4_3 C14_3 118.5(13) . . ?
C4_3 C5_3 C6_3 119.2(13) . . ?
C10_3 C5_3 C4_3 121.4(13) . . ?
C10_3 C5_3 C6_3 119.3(13) . . ?
C1_3 C6_3 C7_3 121.1(12) . . ?
C5_3 C6_3 C1_3 118.7(12) . . ?
C5_3 C6_3 C7_3 120.1(13) . . ?
C6_3 C7_3 C7_4 119.7(13) . . ?
C8_3 C7_3 C6_3 116.8(13) . . ?
C8_3 C7_3 C7_4 123.5(13) . . ?
C7_3 C8_3 H8_3 117.7 . . ?
C7_3 C8_3 C9_3 124.7(13) . . ?
C9_3 C8_3 H8_3 117.7 . . ?
C8_3 C9_3 H9_3 121.4 . . ?
C8_3 C9_3 C10_3 117.3(13) . . ?
C10_3 C9_3 H9_3 121.4 . . ?
C5_3 C10_3 C9_3 121.6(14) . . ?
C5_3 C10_3 C11_3 118.9(14) . . ?
C9_3 C10_3 C11_3 119.5(14) . . ?
O12_3 C11_3 C10_3 120.9(16) . . ?
O12_3 C11_3 N13_3 118.1(16) . . ?
N13_3 C11_3 C10_3 120.9(16) . . ?
C11_3 N13_3 C14_3 120.5(14) . . ?
C11_3 N13_3 C16_3 121.2(13) . . ?
C14_3 N13_3 C16_3 118.1(12) . . ?
N13_3 C14_3 C4_3 119.4(13) . . ?
O15_3 C14_3 C4_3 120.5(14) . . ?
O15_3 C14_3 N13_3 120.0(14) . . ?
N13_3 C16_3 H16_3 103.0 . . ?
N13_3 C16_3 H16B_3 99.2 . . ?
C17_3 C16_3 N13_3 111.5(12) . . ?
C17_3 C16_3 H16_3 103.0 . . ?
C17_3 C16_3 H16B_3 99.2 . . ?
C22_3 C16_3 N13_3 113.5(14) . . ?
C22_3 C16_3 H16_3 103.0 . . ?
C22_3 C16_3 C17_3 120.2(14) . . ?
C22B_3 C16_3 N13_3 107.1(17) . . ?
C22B_3 C16_3 H16B_3 99.2 . . ?
C22B_3 C16_3 C17_3 133.5(16) . . ?
C16_3 C17_3 H17A_3 108.4 . . ?
C16_3 C17_3 H17B_3 108.4 . . ?
C16_3 C17_3 C18_3 115.6(12) . . ?
H17A_3 C17_3 H17B_3 107.4 . . ?
C18_3 C17_3 H17A_3 108.4 . . ?
C18_3 C17_3 H17B_3 108.4 . . ?
C17_3 C18_3 H18A_3 109.7 . . ?
C17_3 C18_3 H18B_3 109.7 . . ?
C17_3 C18_3 C19_3 110.0(12) . . ?
H18A_3 C18_3 H18B_3 108.2 . . ?
C19_3 C18_3 H18A_3 109.7 . . ?
C19_3 C18_3 H18B_3 109.7 . . ?
C18_3 C19_3 H19A_3 109.6 . . ?
C18_3 C19_3 H19B_3 109.6 . . ?
H19A_3 C19_3 H19B_3 108.2 . . ?
C20_3 C19_3 C18_3 110.1(12) . . ?
C20_3 C19_3 H19A_3 109.6 . . ?
C20_3 C19_3 H19B_3 109.6 . . ?
C19_3 C20_3 H20A_3 109.9 . . ?
C19_3 C20_3 H20B_3 109.9 . . ?
C19_3 C20_3 C21_3 108.7(13) . . ?
H20A_3 C20_3 H20B_3 108.3 . . ?
C21_3 C20_3 H20A_3 109.9 . . ?
C21_3 C20_3 H20B_3 109.9 . . ?
C20_3 C21_3 H21A_3 109.5 . . ?
C20_3 C21_3 H21B_3 109.5 . . ?
C20_3 C21_3 H21C_3 109.5 . . ?
H21A_3 C21_3 H21B_3 109.5 . . ?
H21A_3 C21_3 H21C_3 109.5 . . ?
H21B_3 C21_3 H21C_3 109.5 . . ?
C16_3 C22_3 H22A_3 108.3 . . ?
C16_3 C22_3 H22B_3 108.3 . . ?
C16_3 C22_3 C23_3 115.9(17) . . ?
H22A_3 C22_3 H22B_3 107.4 . . ?
C23_3 C22_3 H22A_3 108.3 . . ?
C23_3 C22_3 H22B_3 108.3 . . ?
C22_3 C23_3 H23A_3 108.8 . . ?
C22_3 C23_3 H23B_3 108.8 . . ?
H23A_3 C23_3 H23B_3 107.7 . . ?
C24_3 C23_3 C22_3 113.9(19) . . ?
C24_3 C23_3 H23A_3 108.8 . . ?
C24_3 C23_3 H23B_3 108.8 . . ?
C23_3 C24_3 H24A_3 109.4 . . ?
C23_3 C24_3 H24B_3 109.4 . . ?
C23_3 C24_3 C25_3 111.0(19) . . ?
H24A_3 C24_3 H24B_3 108.0 . . ?
C25_3 C24_3 H24A_3 109.4 . . ?
C25_3 C24_3 H24B_3 109.4 . . ?
C24_3 C25_3 H25A_3 109.0 . . ?
C24_3 C25_3 H25B_3 109.0 . . ?
C24_3 C25_3 C26_3 113(2) . . ?
H25A_3 C25_3 H25B_3 107.8 . . ?
C26_3 C25_3 H25A_3 109.0 . . ?
C26_3 C25_3 H25B_3 109.0 . . ?
C25_3 C26_3 H26A_3 109.5 . . ?
C25_3 C26_3 H26B_3 109.5 . . ?
C25_3 C26_3 H26C_3 109.5 . . ?
H26A_3 C26_3 H26B_3 109.5 . . ?
H26A_3 C26_3 H26C_3 109.5 . . ?
H26B_3 C26_3 H26C_3 109.5 . . ?
C16_3 C22B_3 H22C_3 105.9 . . ?
C16_3 C22B_3 H22D_3 105.9 . . ?
C16_3 C22B_3 C23B_3 126(2) . . ?
H22C_3 C22B_3 H22D_3 106.2 . . ?
C23B_3 C22B_3 H22C_3 105.9 . . ?
C23B_3 C22B_3 H22D_3 105.9 . . ?
C22B_3 C23B_3 H23C_3 107.9 . . ?
C22B_3 C23B_3 H23D_3 107.9 . . ?
C22B_3 C23B_3 C24B_3 118(3) . . ?
H23C_3 C23B_3 H23D_3 107.2 . . ?
C24B_3 C23B_3 H23C_3 107.9 . . ?
C24B_3 C23B_3 H23D_3 107.9 . . ?
C23B_3 C24B_3 H24C_3 108.0 . . ?
C23B_3 C24B_3 H24D_3 108.0 . . ?
C23B_3 C24B_3 C25B_3 117(3) . . ?
H24C_3 C24B_3 H24D_3 107.3 . . ?
C25B_3 C24B_3 H24C_3 108.0 . . ?
C25B_3 C24B_3 H24D_3 108.0 . . ?
C24B_3 C25B_3 H25C_3 108.9 . . ?
C24B_3 C25B_3 H25D_3 108.9 . . ?
C24B_3 C25B_3 C26B_3 113(3) . . ?
H25C_3 C25B_3 H25D_3 107.7 . . ?
C26B_3 C25B_3 H25C_3 108.9 . . ?
C26B_3 C25B_3 H25D_3 108.9 . . ?
C25B_3 C26B_3 H26D_3 109.5 . . ?
C25B_3 C26B_3 H26E_3 109.5 . . ?
C25B_3 C26B_3 H26F_3 109.5 . . ?
H26D_3 C26B_3 H26E_3 109.5 . . ?
H26D_3 C26B_3 H26F_3 109.5 . . ?
H26E_3 C26B_3 H26F_3 109.5 . . ?
C2_4 C1_4 C1_3 119.6(11) . . ?
C2_4 C1_4 C6_4 122.1(12) . . ?
C6_4 C1_4 C1_3 118.0(12) . . ?
C1_4 C2_4 C3_4 117.5(11) . . ?
C1_4 C2_4 C11_5 120.7(12) . . ?
C3_4 C2_4 C11_5 121.7(12) . . ?
C2_4 C3_4 H3_4 119.1 . . ?
C4_4 C3_4 C2_4 121.8(12) . . ?
C4_4 C3_4 H3_4 119.1 . . ?
C3_4 C4_4 C5_4 120.3(12) . . ?
C3_4 C4_4 C14_4 116.8(12) . . ?
C5_4 C4_4 C14_4 122.8(12) . . ?
C4_4 C5_4 C6_4 120.7(12) . . ?
C10_4 C5_4 C4_4 118.9(12) . . ?
C10_4 C5_4 C6_4 120.4(12) . . ?
C5_4 C6_4 C1_4 117.4(12) . . ?
C7_4 C6_4 C1_4 122.9(12) . . ?
C7_4 C6_4 C5_4 119.6(12) . . ?
C6_4 C7_4 C7_3 118.1(12) . . ?
C8_4 C7_4 C7_3 123.8(13) . . ?
C8_4 C7_4 C6_4 118.0(12) . . ?
C7_4 C8_4 H8_4 119.2 . . ?
C9_4 C8_4 C7_4 121.5(13) . . ?
C9_4 C8_4 H8_4 119.2 . . ?
C8_4 C9_4 H9_4 119.7 . . ?
C10_4 C9_4 C8_4 120.6(13) . . ?
C10_4 C9_4 H9_4 119.7 . . ?
C5_4 C10_4 C11_4 119.2(13) . . ?
C9_4 C10_4 C5_4 119.7(13) . . ?
C9_4 C10_4 C11_4 121.1(12) . . ?
O12_4 C11_4 C10_4 118.1(13) . . ?
O12_4 C11_4 N13_4 121.2(13) . . ?
N13_4 C11_4 C10_4 120.7(12) . . ?
C11_4 N13_4 C14_4 123.4(12) . . ?
C11_4 N13_4 C16_4 119.5(11) . . ?
C14_4 N13_4 C16_4 117.1(11) . . ?
N13_4 C14_4 C4_4 114.7(12) . . ?
O15_4 C14_4 C4_4 124.0(12) . . ?
O15_4 C14_4 N13_4 121.2(13) . . ?
N13_4 C16_4 H16_4 105.5 . . ?
N13_4 C16_4 C17_4 110.8(10) . . ?
N13_4 C16_4 C22_4 112.8(10) . . ?
C17_4 C16_4 H16_4 105.5 . . ?
C22_4 C16_4 H16_4 105.5 . . ?
C22_4 C16_4 C17_4 115.8(10) . . ?
C16_4 C17_4 H17A_4 109.2 . . ?
C16_4 C17_4 H17B_4 109.2 . . ?
H17A_4 C17_4 H17B_4 107.9 . . ?
C18_4 C17_4 C16_4 112.1(10) . . ?
C18_4 C17_4 H17A_4 109.2 . . ?
C18_4 C17_4 H17B_4 109.2 . . ?
C17_4 C18_4 H18A_4 108.8 . . ?
C17_4 C18_4 H18B_4 108.8 . . ?
C17_4 C18_4 C19_4 113.6(11) . . ?
H18A_4 C18_4 H18B_4 107.7 . . ?
C19_4 C18_4 H18A_4 108.8 . . ?
C19_4 C18_4 H18B_4 108.8 . . ?
C18_4 C19_4 H19A_4 108.6 . . ?
C18_4 C19_4 H19B_4 108.6 . . ?
H19A_4 C19_4 H19B_4 107.6 . . ?
C20_4 C19_4 C18_4 114.5(12) . . ?
C20_4 C19_4 H19A_4 108.6 . . ?
C20_4 C19_4 H19B_4 108.6 . . ?
C19_4 C20_4 H20A_4 109.2 . . ?
C19_4 C20_4 H20B_4 109.2 . . ?
C19_4 C20_4 C21_4 112.1(13) . . ?
H20A_4 C20_4 H20B_4 107.9 . . ?
C21_4 C20_4 H20A_4 109.2 . . ?
C21_4 C20_4 H20B_4 109.2 . . ?
C20_4 C21_4 H21A_4 109.5 . . ?
C20_4 C21_4 H21B_4 109.5 . . ?
C20_4 C21_4 H21C_4 109.5 . . ?
H21A_4 C21_4 H21B_4 109.5 . . ?
H21A_4 C21_4 H21C_4 109.5 . . ?
H21B_4 C21_4 H21C_4 109.5 . . ?
C16_4 C22_4 H22A_4 108.2 . . ?
C16_4 C22_4 H22B_4 108.2 . . ?
H22A_4 C22_4 H22B_4 107.4 . . ?
C23_4 C22_4 C16_4 116.3(11) . . ?
C23_4 C22_4 H22A_4 108.2 . . ?
C23_4 C22_4 H22B_4 108.2 . . ?
C22_4 C23_4 H23A_4 109.1 . . ?
C22_4 C23_4 H23B_4 109.1 . . ?
C22_4 C23_4 C24_4 112.4(11) . . ?
H23A_4 C23_4 H23B_4 107.9 . . ?
C24_4 C23_4 H23A_4 109.1 . . ?
C24_4 C23_4 H23B_4 109.1 . . ?
C23_4 C24_4 H24A_4 108.5 . . ?
C23_4 C24_4 H24B_4 108.5 . . ?
H24A_4 C24_4 H24B_4 107.5 . . ?
C25_4 C24_4 C23_4 115.1(12) . . ?
C25_4 C24_4 H24A_4 108.5 . . ?
C25_4 C24_4 H24B_4 108.5 . . ?
C24_4 C25_4 H25A_4 108.8 . . ?
C24_4 C25_4 H25B_4 108.8 . . ?
C24_4 C25_4 C26_4 113.9(13) . . ?
H25A_4 C25_4 H25B_4 107.7 . . ?
C26_4 C25_4 H25A_4 108.8 . . ?
C26_4 C25_4 H25B_4 108.8 . . ?
C25_4 C26_4 H26A_4 109.5 . . ?
C25_4 C26_4 H26B_4 109.5 . . ?
C25_4 C26_4 H26C_4 109.5 . . ?
H26A_4 C26_4 H26B_4 109.5 . . ?
H26A_4 C26_4 H26C_4 109.5 . . ?
H26B_4 C26_4 H26C_4 109.5 . . ?
C2_5 C1_5 C2_2 117.4(11) . . ?
C2_5 C1_5 C14_5 120.9(12) . . ?
C14_5 C1_5 C2_2 121.6(12) . . ?
C2_1 C2_5 C3_5 119.1(12) . . ?
C1_5 C2_5 C2_1 122.5(12) . . ?
C1_5 C2_5 C3_5 118.3(12) . . ?
C2_5 C3_5 H3_5 120.0 . . ?
C4_5 C3_5 C2_5 119.9(12) . . ?
C4_5 C3_5 H3_5 120.0 . . ?
C3_5 C4_5 H4_5 119.0 . . ?
C3_5 C4_5 C5_5 122.0(13) . . ?
C5_5 C4_5 H4_5 119.0 . . ?
C4_5 C5_5 C14_5 119.3(12) . . ?
C6_5 C5_5 C4_5 118.8(13) . . ?
C6_5 C5_5 C14_5 121.8(13) . . ?
C7_5 C6_5 C5_5 121.8(13) . . ?
C7_5 C6_5 O15_5 120.8(12) . . ?
O15_5 C6_5 C5_5 117.2(12) . . ?
C6_5 C7_5 C8_5 116.0(13) . . ?
O21_5 C7_5 C6_5 125.0(12) . . ?
O21_5 C7_5 C8_5 118.9(12) . . ?
C9_5 C8_5 C7_5 117.1(12) . . ?
C13_5 C8_5 C7_5 122.8(12) . . ?
C13_5 C8_5 C9_5 120.1(12) . . ?
C8_5 C9_5 H9_5 119.4 . . ?
C10_5 C9_5 C8_5 121.3(13) . . ?
C10_5 C9_5 H9_5 119.4 . . ?
C9_5 C10_5 H10_5 120.4 . . ?
C9_5 C10_5 C11_5 119.2(13) . . ?
C11_5 C10_5 H10_5 120.4 . . ?
C10_5 C11_5 C2_4 120.4(12) . . ?
C12_5 C11_5 C2_4 119.2(12) . . ?
C12_5 C11_5 C10_5 120.4(12) . . ?
C2_3 C12_5 C13_5 122.9(11) . . ?
C11_5 C12_5 C2_3 118.9(12) . . ?
C11_5 C12_5 C13_5 117.9(12) . . ?
C8_5 C13_5 C12_5 117.2(12) . . ?
C8_5 C13_5 C14_5 117.5(12) . . ?
C14_5 C13_5 C12_5 125.3(12) . . ?
C1_5 C14_5 C5_5 116.3(12) . . ?
C1_5 C14_5 C13_5 128.6(12) . . ?
C5_5 C14_5 C13_5 115.0(11) . . ?
C6_5 O15_5 C16_5 110.8(14) . . ?
C6_5 O15_5 C16B_5 122.7(13) . . ?
O15_5 C16_5 H16A_5 109.9 . . ?
O15_5 C16_5 H16B_5 109.9 . . ?
O15_5 C16_5 C17_5 109.0(18) . . ?
H16A_5 C16_5 H16B_5 108.3 . . ?
C17_5 C16_5 H16A_5 109.9 . . ?
C17_5 C16_5 H16B_5 109.9 . . ?
C16_5 C17_5 H17A_5 109.7 . . ?
C16_5 C17_5 H17B_5 109.7 . . ?
C16_5 C17_5 C18_5 109.8(19) . . ?
H17A_5 C17_5 H17B_5 108.2 . . ?
C18_5 C17_5 H17A_5 109.7 . . ?
C18_5 C17_5 H17B_5 109.7 . . ?
C17_5 C18_5 H18A_5 107.7 . . ?
C17_5 C18_5 H18B_5 107.7 . . ?
H18A_5 C18_5 H18B_5 107.1 . . ?
C19_5 C18_5 C17_5 118(2) . . ?
C19_5 C18_5 H18A_5 107.7 . . ?
C19_5 C18_5 H18B_5 107.7 . . ?
C18_5 C19_5 H19A_5 108.4 . . ?
C18_5 C19_5 H19B_5 108.4 . . ?
C18_5 C19_5 C20_5 116(2) . . ?
H19A_5 C19_5 H19B_5 107.4 . . ?
C20_5 C19_5 H19A_5 108.4 . . ?
C20_5 C19_5 H19B_5 108.4 . . ?
C19_5 C20_5 H20A_5 109.5 . . ?
C19_5 C20_5 H20B_5 109.5 . . ?
C19_5 C20_5 H20C_5 109.5 . . ?
H20A_5 C20_5 H20B_5 109.5 . . ?
H20A_5 C20_5 H20C_5 109.5 . . ?
H20B_5 C20_5 H20C_5 109.5 . . ?
O15_5 C16B_5 H16C_5 110.1 . . ?
O15_5 C16B_5 H16D_5 110.1 . . ?
O15_5 C16B_5 C17B_5 108.1(16) . . ?
H16C_5 C16B_5 H16D_5 108.4 . . ?
C17B_5 C16B_5 H16C_5 110.1 . . ?
C17B_5 C16B_5 H16D_5 110.1 . . ?
C16B_5 C17B_5 H17C_5 109.0 . . ?
C16B_5 C17B_5 H17D_5 109.0 . . ?
C16B_5 C17B_5 C18B_5 113.1(18) . . ?
H17C_5 C17B_5 H17D_5 107.8 . . ?
C18B_5 C17B_5 H17C_5 109.0 . . ?
C18B_5 C17B_5 H17D_5 109.0 . . ?
C17B_5 C18B_5 H18C_5 108.0 . . ?
C17B_5 C18B_5 H18D_5 108.0 . . ?
H18C_5 C18B_5 H18D_5 107.2 . . ?
C19B_5 C18B_5 C17B_5 117.3(19) . . ?
C19B_5 C18B_5 H18C_5 108.0 . . ?
C19B_5 C18B_5 H18D_5 108.0 . . ?
C18B_5 C19B_5 H19C_5 107.3 . . ?
C18B_5 C19B_5 H19D_5 107.3 . . ?
C18B_5 C19B_5 C20B_5 120.1(19) . . ?
H19C_5 C19B_5 H19D_5 106.9 . . ?
C20B_5 C19B_5 H19C_5 107.3 . . ?
C20B_5 C19B_5 H19D_5 107.3 . . ?
C19B_5 C20B_5 H20D_5 109.5 . . ?
C19B_5 C20B_5 H20E_5 109.5 . . ?
C19B_5 C20B_5 H20F_5 109.5 . . ?
H20D_5 C20B_5 H20E_5 109.5 . . ?
H20D_5 C20B_5 H20F_5 109.5 . . ?
H20E_5 C20B_5 H20F_5 109.5 . . ?
C7_5 O21_5 C22_5 113.9(19) . . ?
C7_5 O21_5 C22B_5 119(2) . . ?
C7_5 O21_5 C22C_5 115(3) . . ?
O21_5 C22_5 H22A_5 109.6 . . ?
O21_5 C22_5 H22B_5 109.6 . . ?
O21_5 C22_5 C23_5 110.4(19) . . ?
H22A_5 C22_5 H22B_5 108.1 . . ?
C23_5 C22_5 H22A_5 109.6 . . ?
C23_5 C22_5 H22B_5 109.6 . . ?
C22_5 C23_5 H23A_5 109.2 . . ?
C22_5 C23_5 H23B_5 109.2 . . ?
H23A_5 C23_5 H23B_5 107.9 . . ?
C24_5 C23_5 C22_5 112(2) . . ?
C24_5 C23_5 H23A_5 109.2 . . ?
C24_5 C23_5 H23B_5 109.2 . . ?
C23_5 C24_5 H24A_5 108.7 . . ?
C23_5 C24_5 H24B_5 108.7 . . ?
C23_5 C24_5 C25_5 114(3) . . ?
H24A_5 C24_5 H24B_5 107.6 . . ?
C25_5 C24_5 H24A_5 108.7 . . ?
C25_5 C24_5 H24B_5 108.7 . . ?
C24_5 C25_5 H25A_5 109.7 . . ?
C24_5 C25_5 H25B_5 109.7 . . ?
C24_5 C25_5 C26_5 110(2) . . ?
H25A_5 C25_5 H25B_5 108.2 . . ?
C26_5 C25_5 H25A_5 109.7 . . ?
C26_5 C25_5 H25B_5 109.7 . . ?
C25_5 C26_5 H26A_5 109.5 . . ?
C25_5 C26_5 H26B_5 109.5 . . ?
C25_5 C26_5 H26C_5 109.5 . . ?
H26A_5 C26_5 H26B_5 109.5 . . ?
H26A_5 C26_5 H26C_5 109.5 . . ?
H26B_5 C26_5 H26C_5 109.5 . . ?
O21_5 C22B_5 H22C_5 109.7 . . ?
O21_5 C22B_5 H22D_5 109.7 . . ?
O21_5 C22B_5 C23B_5 110(2) . . ?
H22C_5 C22B_5 H22D_5 108.2 . . ?
C23B_5 C22B_5 H22C_5 109.7 . . ?
C23B_5 C22B_5 H22D_5 109.7 . . ?
C22B_5 C23B_5 H23C_5 108.8 . . ?
C22B_5 C23B_5 H23D_5 108.8 . . ?
H23C_5 C23B_5 H23D_5 107.7 . . ?
C24B_5 C23B_5 C22B_5 114(3) . . ?
C24B_5 C23B_5 H23C_5 108.8 . . ?
C24B_5 C23B_5 H23D_5 108.8 . . ?
C23B_5 C24B_5 H24C_5 109.5 . . ?
C23B_5 C24B_5 H24D_5 109.5 . . ?
C23B_5 C24B_5 C25B_5 111(3) . . ?
H24C_5 C24B_5 H24D_5 108.1 . . ?
C25B_5 C24B_5 H24C_5 109.5 . . ?
C25B_5 C24B_5 H24D_5 109.5 . . ?
C24B_5 C25B_5 H25C_5 109.3 . . ?
C24B_5 C25B_5 H25D_5 109.3 . . ?
H25C_5 C25B_5 H25D_5 107.9 . . ?
C26B_5 C25B_5 C24B_5 112(3) . . ?
C26B_5 C25B_5 H25C_5 109.3 . . ?
C26B_5 C25B_5 H25D_5 109.3 . . ?
C25B_5 C26B_5 H26D_5 109.5 . . ?
C25B_5 C26B_5 H26E_5 109.5 . . ?
C25B_5 C26B_5 H26F_5 109.5 . . ?
H26D_5 C26B_5 H26E_5 109.5 . . ?
H26D_5 C26B_5 H26F_5 109.5 . . ?
H26E_5 C26B_5 H26F_5 109.5 . . ?
O21_5 C22C_5 H22E_5 109.5 . . ?
O21_5 C22C_5 H22F_5 109.5 . . ?
O21_5 C22C_5 C23C_5 111(2) . . ?
H22E_5 C22C_5 H22F_5 108.1 . . ?
C23C_5 C22C_5 H22E_5 109.5 . . ?
C23C_5 C22C_5 H22F_5 109.5 . . ?
C22C_5 C23C_5 H23E_5 109.2 . . ?
C22C_5 C23C_5 H23F_5 109.2 . . ?
H23E_5 C23C_5 H23F_5 107.9 . . ?
C24C_5 C23C_5 C22C_5 112(3) . . ?
C24C_5 C23C_5 H23E_5 109.2 . . ?
C24C_5 C23C_5 H23F_5 109.2 . . ?
C23C_5 C24C_5 H24E_5 109.0 . . ?
C23C_5 C24C_5 H24F_5 109.0 . . ?
C23C_5 C24C_5 C25C_5 113(3) . . ?
H24E_5 C24C_5 H24F_5 107.8 . . ?
C25C_5 C24C_5 H24E_5 109.0 . . ?
C25C_5 C24C_5 H24F_5 109.0 . . ?
C24C_5 C25C_5 H25E_5 109.1 . . ?
C24C_5 C25C_5 H25F_5 109.1 . . ?
H25E_5 C25C_5 H25F_5 107.9 . . ?
C26C_5 C25C_5 C24C_5 112(3) . . ?
C26C_5 C25C_5 H25E_5 109.1 . . ?
C26C_5 C25C_5 H25F_5 109.1 . . ?
C25C_5 C26C_5 H26G_5 109.5 . . ?
C25C_5 C26C_5 H26H_5 109.5 . . ?
C25C_5 C26C_5 H26I_5 109.5 . . ?
H26G_5 C26C_5 H26H_5 109.5 . . ?
H26G_5 C26C_5 H26I_5 109.5 . . ?
H26H_5 C26C_5 H26I_5 109.5 . . ?
F2_6 C1_6 F3_6 102.4(14) . . ?
F2_6 C1_6 F4_6 104.7(15) . . ?
F2_6 C1_6 C5_6 117.3(16) . . ?
F3_6 C1_6 C5_6 114.6(15) . . ?
F4_6 C1_6 F3_6 101.9(14) . . ?
F4_6 C1_6 C5_6 114.1(16) . . ?
C1_6 C5_6 C10_6 120.5(17) . . ?
C6_6 C5_6 C1_6 119.9(16) . . ?
C6_6 C5_6 C10_6 119.6(15) . . ?
C5_6 C6_6 H6_6 119.3 . . ?
C7_6 C6_6 C5_6 121.4(15) . . ?
C7_6 C6_6 H6_6 119.3 . . ?
C6_6 C7_6 H7_6 120.0 . . ?
C6_6 C7_6 C8_6 119.9(16) . . ?
C8_6 C7_6 H7_6 120.0 . . ?
C7_6 C8_6 H8_6 121.3 . . ?
C9_6 C8_6 C7_6 117.4(15) . . ?
C9_6 C8_6 H8_6 121.3 . . ?
C8_6 C9_6 H9_6 117.7 . . ?
C10_6 C9_6 C8_6 124.5(16) . . ?
C10_6 C9_6 H9_6 117.7 . . ?
C5_6 C10_6 H10_6 121.4 . . ?
C9_6 C10_6 C5_6 117.2(16) . . ?
C9_6 C10_6 H10_6 121.4 . . ?

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_1 C2_1 C3_1 C4_1 2.5(18) . . . . ?
C1_1 C2_1 C2_5 C1_5 4.0(18) . . . . ?
C1_1 C2_1 C2_5 C3_5 -173.0(10) . . . . ?
C1_1 C6_1 C7_1 C8_1 -175.8(11) . . . . ?
C1_1 C6_1 C7_1 C7_2 9.1(17) . . . . ?
C1_1 C1_2 C2_2 C3_2 171.7(11) . . . . ?
C1_1 C1_2 C2_2 C1_5 -2.3(17) . . . . ?
C1_1 C1_2 C6_2 C5_2 -175.4(10) . . . . ?
C1_1 C1_2 C6_2 C7_2 4.2(17) . . . . ?
C2_1 C1_1 C6_1 C5_1 6.1(17) . . . . ?
C2_1 C1_1 C6_1 C7_1 -177.5(11) . . . . ?
C2_1 C1_1 C1_2 C2_2 -5.8(18) . . . . ?
C2_1 C1_1 C1_2 C6_2 170.9(10) . . . . ?
C2_1 C3_1 C4_1 C5_1 -0.4(19) . . . . ?
C2_1 C3_1 C4_1 C14_1 178.9(10) . . . . ?
C2_1 C2_5 C3_5 C4_5 173.5(11) . . . . ?
C3_1 C2_1 C2_5 C1_5 -172.6(11) . . . . ?
C3_1 C2_1 C2_5 C3_5 10.5(17) . . . . ?
C3_1 C4_1 C5_1 C6_1 1.2(19) . . . . ?
C3_1 C4_1 C5_1 C10_1 -179.4(12) . . . . ?
C3_1 C4_1 C14_1 N13_1 -177.7(11) . . . . ?
C3_1 C4_1 C14_1 O15_1 -0.9(19) . . . . ?
C4_1 C5_1 C6_1 C1_1 -3.9(17) . . . . ?
C4_1 C5_1 C6_1 C7_1 179.7(10) . . . . ?
C4_1 C5_1 C10_1 C9_1 178.7(11) . . . . ?
C4_1 C5_1 C10_1 C11_1 -0.9(18) . . . . ?
C5_1 C4_1 C14_1 N13_1 1.6(18) . . . . ?
C5_1 C4_1 C14_1 O15_1 178.4(11) . . . . ?
C5_1 C6_1 C7_1 C8_1 0.6(17) . . . . ?
C5_1 C6_1 C7_1 C7_2 -174.5(11) . . . . ?
C5_1 C10_1 C11_1 O12_1 173.5(12) . . . . ?
C5_1 C10_1 C11_1 N13_1 -2.4(18) . . . . ?
C6_1 C1_1 C2_1 C3_1 -5.3(17) . . . . ?
C6_1 C1_1 C2_1 C2_5 178.0(11) . . . . ?
C6_1 C1_1 C1_2 C2_2 -178.8(11) . . . . ?
C6_1 C1_1 C1_2 C6_2 -2.1(17) . . . . ?
C6_1 C5_1 C10_1 C9_1 -1.8(19) . . . . ?
C6_1 C5_1 C10_1 C11_1 178.5(11) . . . . ?
C6_1 C7_1 C8_1 C9_1 0.3(18) . . . . ?
C6_1 C7_1 C7_2 C6_2 -6.9(17) . . . . ?
C6_1 C7_1 C7_2 C8_2 172.5(11) . . . . ?
C7_1 C8_1 C9_1 C10_1 -1.9(19) . . . . ?
C7_1 C7_2 C8_2 C9_2 179.9(11) . . . . ?
C8_1 C7_1 C7_2 C6_2 178.2(11) . . . . ?
C8_1 C7_1 C7_2 C8_2 -2.5(18) . . . . ?
C8_1 C9_1 C10_1 C5_1 2.7(19) . . . . ?
C8_1 C9_1 C10_1 C11_1 -177.6(11) . . . . ?
C9_1 C10_1 C11_1 O12_1 -6.2(19) . . . . ?
C9_1 C10_1 C11_1 N13_1 177.9(10) . . . . ?
C10_1 C5_1 C6_1 C1_1 176.6(11) . . . . ?
C10_1 C5_1 C6_1 C7_1 0.2(18) . . . . ?
C10_1 C11_1 N13_1 C14_1 5.6(18) . . . . ?
C10_1 C11_1 N13_1 C16_1 178.0(10) . . . . ?
C11_1 N13_1 C14_1 C4_1 -5.2(18) . . . . ?
C11_1 N13_1 C14_1 O15_1 177.9(11) . . . . ?
C11_1 N13_1 C16_1 C17_1 59.8(14) . . . . ?
C11_1 N13_1 C16_1 C22_1 -70.7(13) . . . . ?
O12_1 C11_1 N13_1 C14_1 -170.2(12) . . . . ?
O12_1 C11_1 N13_1 C16_1 2.3(18) . . . . ?
N13_1 C16_1 C17_1 C18_1 165.2(11) . . . . ?
N13_1 C16_1 C22_1 C23_1 -61.7(14) . . . . ?
C14_1 C4_1 C5_1 C6_1 -178.1(11) . . . . ?
C14_1 C4_1 C5_1 C10_1 1.3(18) . . . . ?
C14_1 N13_1 C16_1 C17_1 -127.4(11) . . . . ?
C14_1 N13_1 C16_1 C22_1 102.0(12) . . . . ?
C16_1 N13_1 C14_1 C4_1 -177.5(10) . . . . ?
C16_1 N13_1 C14_1 O15_1 5.6(17) . . . . ?
C16_1 C17_1 C18_1 C19_1 -165.6(11) . . . . ?
C16_1 C22_1 C23_1 C24_1 -69.3(15) . . . . ?
C17_1 C16_1 C22_1 C23_1 170.5(10) . . . . ?
C17_1 C18_1 C19_1 C20_1 -174.1(12) . . . . ?
C18_1 C19_1 C20_1 C21_1 -58.9(19) . . . . ?
C22_1 C16_1 C17_1 C18_1 -67.8(15) . . . . ?
C22_1 C23_1 C24_1 C25_1 173.1(11) . . . . ?
C23_1 C24_1 C25_1 C26_1 176.1(12) . . . . ?
C1_2 C1_1 C2_1 C3_1 -178.2(10) . . . . ?
C1_2 C1_1 C2_1 C2_5 5.1(17) . . . . ?
C1_2 C1_1 C6_1 C5_1 179.0(11) . . . . ?
C1_2 C1_1 C6_1 C7_1 -4.6(17) . . . . ?
C1_2 C2_2 C3_2 C4_2 5.6(18) . . . . ?
C1_2 C2_2 C1_5 C2_5 10.8(16) . . . . ?
C1_2 C2_2 C1_5 C14_5 -173.2(11) . . . . ?
C1_2 C6_2 C7_2 C7_1 0.2(17) . . . . ?
C1_2 C6_2 C7_2 C8_2 -179.2(11) . . . . ?
C2_2 C1_2 C6_2 C5_2 1.4(17) . . . . ?
C2_2 C1_2 C6_2 C7_2 -179.0(11) . . . . ?
C2_2 C3_2 C4_2 C5_2 -2.2(19) . . . . ?
C2_2 C3_2 C4_2 C14_2 179.8(11) . . . . ?
C2_2 C1_5 C2_5 C2_1 -12.0(17) . . . . ?
C2_2 C1_5 C2_5 C3_5 165.0(10) . . . . ?
C2_2 C1_5 C14_5 C5_5 -154.9(11) . . . . ?
C2_2 C1_5 C14_5 C13_5 26.7(19) . . . . ?
C3_2 C2_2 C1_5 C2_5 -162.9(11) . . . . ?
C3_2 C2_2 C1_5 C14_5 13.1(18) . . . . ?
C3_2 C4_2 C5_2 C6_2 -1.6(18) . . . . ?
C3_2 C4_2 C5_2 C10_2 -178.1(11) . . . . ?
C3_2 C4_2 C14_2 N13_2 179.1(11) . . . . ?
C3_2 C4_2 C14_2 O15_2 -5.0(18) . . . . ?
C4_2 C5_2 C6_2 C1_2 2.0(17) . . . . ?
C4_2 C5_2 C6_2 C7_2 -177.7(11) . . . . ?
C4_2 C5_2 C10_2 C9_2 178.6(11) . . . . ?
C4_2 C5_2 C10_2 C11_2 -2.0(18) . . . . ?
C5_2 C4_2 C14_2 N13_2 1.1(17) . . . . ?
C5_2 C4_2 C14_2 O15_2 177.0(11) . . . . ?
C5_2 C6_2 C7_2 C7_1 179.8(10) . . . . ?
C5_2 C6_2 C7_2 C8_2 0.5(17) . . . . ?
C5_2 C10_2 C11_2 O12_2 -179.5(11) . . . . ?
C5_2 C10_2 C11_2 N13_2 3.3(18) . . . . ?
C6_2 C1_2 C2_2 C3_2 -5.1(17) . . . . ?
C6_2 C1_2 C2_2 C1_5 -179.0(10) . . . . ?
C6_2 C5_2 C10_2 C9_2 2.2(18) . . . . ?
C6_2 C5_2 C10_2 C11_2 -178.5(10) . . . . ?
C6_2 C7_2 C8_2 C9_2 -0.8(18) . . . . ?
C7_2 C7_1 C8_1 C9_1 175.3(11) . . . . ?
C7_2 C8_2 C9_2 C10_2 1.8(19) . . . . ?
C8_2 C9_2 C10_2 C5_2 -2.5(19) . . . . ?
C8_2 C9_2 C10_2 C11_2 178.1(11) . . . . ?
C9_2 C10_2 C11_2 O12_2 -0.1(19) . . . . ?
C9_2 C10_2 C11_2 N13_2 -177.3(11) . . . . ?
C10_2 C5_2 C6_2 C1_2 178.5(10) . . . . ?
C10_2 C5_2 C6_2 C7_2 -1.1(17) . . . . ?
C10_2 C11_2 N13_2 C14_2 -2.4(18) . . . . ?
C10_2 C11_2 N13_2 C16_2 174.4(11) . . . . ?
C11_2 N13_2 C14_2 C4_2 0.2(17) . . . . ?
C11_2 N13_2 C14_2 O15_2 -175.7(12) . . . . ?
C11_2 N13_2 C16_2 C17_2 -117.8(13) . . . . ?
C11_2 N13_2 C16_2 C22_2 110.8(13) . . . . ?
C11_2 N13_2 C16_2 C17B_2 -81(3) . . . . ?
C11_2 N13_2 C16_2 C22B_2 73(4) . . . . ?
O12_2 C11_2 N13_2 C14_2 -179.6(11) . . . . ?
O12_2 C11_2 N13_2 C16_2 -2.9(18) . . . . ?
N13_2 C16_2 C17_2 C18_2 162.7(13) . . . . ?
N13_2 C16_2 C22_2 C23_2 -65.7(19) . . . . ?
N13_2 C16_2 C17B_2 C18B_2 -174(5) . . . . ?
N13_2 C16_2 C22B_2 C23B_2 16(7) . . . . ?
C14_2 C4_2 C5_2 C6_2 176.4(10) . . . . ?
C14_2 C4_2 C5_2 C10_2 -0.1(18) . . . . ?
C14_2 N13_2 C16_2 C17_2 58.9(15) . . . . ?
C14_2 N13_2 C16_2 C22_2 -72.4(15) . . . . ?
C14_2 N13_2 C16_2 C17B_2 95(3) . . . . ?
C14_2 N13_2 C16_2 C22B_2 -110(3) . . . . ?
C16_2 N13_2 C14_2 C4_2 -176.5(11) . . . . ?
C16_2 N13_2 C14_2 O15_2 7.6(18) . . . . ?
C16_2 C17_2 C18_2 C19_2 -62(2) . . . . ?
C16_2 C22_2 C23_2 C24_2 -67(2) . . . . ?
C16_2 C17B_2 C18B_2 C19B_2 165(5) . . . . ?
C16_2 C22B_2 C23B_2 C24B_2 -112(5) . . . . ?
C17_2 C16_2 C22_2 C23_2 165.7(14) . . . . ?
C17_2 C18_2 C19_2 C20_2 -170.4(16) . . . . ?
C18_2 C19_2 C20_2 C21_2 176.6(18) . . . . ?
C22_2 C16_2 C17_2 C18_2 -70(2) . . . . ?
C22_2 C23_2 C24_2 C25_2 -166.8(17) . . . . ?
C23_2 C24_2 C25_2 C26_2 -60(2) . . . . ?
C17B_2 C16_2 C22B_2 C23B_2 169(5) . . . . ?
C17B_2 C18B_2 C19B_2 C20B_2 165(6) . . . . ?
C18B_2 C19B_2 C20B_2 C21B_2 -104(9) . . . . ?
C22B_2 C16_2 C17B_2 C18B_2 32(8) . . . . ?
C22B_2 C23B_2 C24B_2 C25B_2 -111(7) . . . . ?
C23B_2 C24B_2 C25B_2 C26B_2 154(5) . . . . ?
C1_3 C2_3 C3_3 C4_3 5.3(16) . . . . ?
C1_3 C2_3 C12_5 C11_5 12.8(16) . . . . ?
C1_3 C2_3 C12_5 C13_5 -172.9(10) . . . . ?
C1_3 C6_3 C7_3 C8_3 -179.4(11) . . . . ?
C1_3 C6_3 C7_3 C7_4 1.2(17) . . . . ?
C1_3 C1_4 C2_4 C3_4 -177.4(10) . . . . ?
C1_3 C1_4 C2_4 C11_5 4.9(16) . . . . ?
C1_3 C1_4 C6_4 C5_4 178.5(10) . . . . ?
C1_3 C1_4 C6_4 C7_4 -1.7(16) . . . . ?
C2_3 C1_3 C6_3 C5_3 5.5(16) . . . . ?
C2_3 C1_3 C6_3 C7_3 -178.4(10) . . . . ?
C2_3 C1_3 C1_4 C2_4 -7.3(16) . . . . ?
C2_3 C1_3 C1_4 C6_4 178.5(10) . . . . ?
C2_3 C3_3 C4_3 C5_3 -3.5(18) . . . . ?
C2_3 C3_3 C4_3 C14_3 177.5(10) . . . . ?
C2_3 C12_5 C13_5 C8_5 -151.8(11) . . . . ?
C2_3 C12_5 C13_5 C14_5 29.2(18) . . . . ?
C3_3 C2_3 C12_5 C11_5 -159.4(10) . . . . ?
C3_3 C2_3 C12_5 C13_5 14.9(17) . . . . ?
C3_3 C4_3 C5_3 C6_3 2.5(18) . . . . ?
C3_3 C4_3 C5_3 C10_3 -177.3(12) . . . . ?
C3_3 C4_3 C14_3 N13_3 175.6(11) . . . . ?
C3_3 C4_3 C14_3 O15_3 -1.2(19) . . . . ?
C4_3 C5_3 C6_3 C1_3 -3.4(17) . . . . ?
C4_3 C5_3 C6_3 C7_3 -179.7(10) . . . . ?
C4_3 C5_3 C10_3 C9_3 -178.3(11) . . . . ?
C4_3 C5_3 C10_3 C11_3 2.5(19) . . . . ?
C5_3 C4_3 C14_3 N13_3 -3.4(18) . . . . ?
C5_3 C4_3 C14_3 O15_3 179.8(11) . . . . ?
C5_3 C6_3 C7_3 C8_3 -3.3(17) . . . . ?
C5_3 C6_3 C7_3 C7_4 177.3(10) . . . . ?
C5_3 C10_3 C11_3 O12_3 172.5(13) . . . . ?
C5_3 C10_3 C11_3 N13_3 -5(2) . . . . ?
C6_3 C1_3 C2_3 C3_3 -6.3(16) . . . . ?
C6_3 C1_3 C2_3 C12_5 -178.7(10) . . . . ?
C6_3 C1_3 C1_4 C2_4 170.0(10) . . . . ?
C6_3 C1_3 C1_4 C6_4 -4.2(15) . . . . ?
C6_3 C5_3 C10_3 C9_3 1.9(18) . . . . ?
C6_3 C5_3 C10_3 C11_3 -177.3(11) . . . . ?
C6_3 C7_3 C8_3 C9_3 4.8(18) . . . . ?
C6_3 C7_3 C7_4 C6_4 -6.8(17) . . . . ?
C6_3 C7_3 C7_4 C8_4 177.1(10) . . . . ?
C7_3 C8_3 C9_3 C10_3 -2.9(19) . . . . ?
C7_3 C7_4 C8_4 C9_4 175.4(11) . . . . ?
C8_3 C7_3 C7_4 C6_4 173.8(11) . . . . ?
C8_3 C7_3 C7_4 C8_4 -2.2(19) . . . . ?
C8_3 C9_3 C10_3 C5_3 -0.6(18) . . . . ?
C8_3 C9_3 C10_3 C11_3 178.5(11) . . . . ?
C9_3 C10_3 C11_3 O12_3 -7(2) . . . . ?
C9_3 C10_3 C11_3 N13_3 175.4(11) . . . . ?
C10_3 C5_3 C6_3 C1_3 176.4(11) . . . . ?
C10_3 C5_3 C6_3 C7_3 0.2(17) . . . . ?
C10_3 C11_3 N13_3 C14_3 4(2) . . . . ?
C10_3 C11_3 N13_3 C16_3 179.5(11) . . . . ?
C11_3 N13_3 C14_3 C4_3 0.6(18) . . . . ?
C11_3 N13_3 C14_3 O15_3 177.5(12) . . . . ?
C11_3 N13_3 C16_3 C17_3 -90.2(15) . . . . ?
C11_3 N13_3 C16_3 C22_3 49.4(19) . . . . ?
C11_3 N13_3 C16_3 C22B_3 116.2(17) . . . . ?
O12_3 C11_3 N13_3 C14_3 -174.2(12) . . . . ?
O12_3 C11_3 N13_3 C16_3 1(2) . . . . ?
N13_3 C16_3 C17_3 C18_3 -173.8(12) . . . . ?
N13_3 C16_3 C22_3 C23_3 51(2) . . . . ?
N13_3 C16_3 C22B_3 C23B_3 -50(3) . . . . ?
C14_3 C4_3 C5_3 C6_3 -178.5(10) . . . . ?
C14_3 C4_3 C5_3 C10_3 1.7(18) . . . . ?
C14_3 N13_3 C16_3 C17_3 85.5(14) . . . . ?
C14_3 N13_3 C16_3 C22_3 -134.8(15) . . . . ?
C14_3 N13_3 C16_3 C22B_3 -68.0(18) . . . . ?
C16_3 N13_3 C14_3 C4_3 -175.2(11) . . . . ?
C16_3 N13_3 C14_3 O15_3 1.6(18) . . . . ?
C16_3 C17_3 C18_3 C19_3 177.2(11) . . . . ?
C16_3 C22_3 C23_3 C24_3 -176(2) . . . . ?
C16_3 C22B_3 C23B_3 C24B_3 -66(4) . . . . ?
C17_3 C16_3 C22_3 C23_3 -172.9(18) . . . . ?
C17_3 C16_3 C22B_3 C23B_3 165(2) . . . . ?
C17_3 C18_3 C19_3 C20_3 -171.4(13) . . . . ?
C18_3 C19_3 C20_3 C21_3 -172.5(12) . . . . ?
C22_3 C16_3 C17_3 C18_3 50(2) . . . . ?
C22_3 C23_3 C24_3 C25_3 -175(4) . . . . ?
C23_3 C24_3 C25_3 C26_3 176(4) . . . . ?
C22B_3 C16_3 C17_3 C18_3 -30(3) . . . . ?
C22B_3 C23B_3 C24B_3 C25B_3 -162(6) . . . . ?
C23B_3 C24B_3 C25B_3 C26B_3 -168(5) . . . . ?
C1_4 C1_3 C2_3 C3_3 171.0(10) . . . . ?
C1_4 C1_3 C2_3 C12_5 -1.5(16) . . . . ?
C1_4 C1_3 C6_3 C5_3 -171.8(10) . . . . ?
C1_4 C1_3 C6_3 C7_3 4.4(16) . . . . ?
C1_4 C2_4 C3_4 C4_4 0.6(17) . . . . ?
C1_4 C2_4 C11_5 C10_5 -172.1(10) . . . . ?
C1_4 C2_4 C11_5 C12_5 6.5(16) . . . . ?
C1_4 C6_4 C7_4 C7_3 7.1(17) . . . . ?
C1_4 C6_4 C7_4 C8_4 -176.6(10) . . . . ?
C2_4 C1_4 C6_4 C5_4 4.5(16) . . . . ?
C2_4 C1_4 C6_4 C7_4 -175.6(11) . . . . ?
C2_4 C3_4 C4_4 C5_4 1.0(17) . . . . ?
C2_4 C3_4 C4_4 C14_4 178.9(10) . . . . ?
C2_4 C11_5 C12_5 C2_3 -15.2(16) . . . . ?
C2_4 C11_5 C12_5 C13_5 170.2(10) . . . . ?
C3_4 C2_4 C11_5 C10_5 10.2(16) . . . . ?
C3_4 C2_4 C11_5 C12_5 -171.2(10) . . . . ?
C3_4 C4_4 C5_4 C6_4 0.1(17) . . . . ?
C3_4 C4_4 C5_4 C10_4 -179.6(11) . . . . ?
C3_4 C4_4 C14_4 N13_4 178.2(10) . . . . ?
C3_4 C4_4 C14_4 O15_4 1.5(17) . . . . ?
C4_4 C5_4 C6_4 C1_4 -2.8(16) . . . . ?
C4_4 C5_4 C6_4 C7_4 177.4(10) . . . . ?
C4_4 C5_4 C10_4 C9_4 179.6(10) . . . . ?
C4_4 C5_4 C10_4 C11_4 2.1(16) . . . . ?
C5_4 C4_4 C14_4 N13_4 -4.0(16) . . . . ?
C5_4 C4_4 C14_4 O15_4 179.3(11) . . . . ?
C5_4 C6_4 C7_4 C7_3 -173.0(10) . . . . ?
C5_4 C6_4 C7_4 C8_4 3.2(16) . . . . ?
C5_4 C10_4 C11_4 O12_4 174.8(10) . . . . ?
C5_4 C10_4 C11_4 N13_4 -5.7(17) . . . . ?
C6_4 C1_4 C2_4 C3_4 -3.5(16) . . . . ?
C6_4 C1_4 C2_4 C11_5 178.7(10) . . . . ?
C6_4 C5_4 C10_4 C9_4 -0.1(17) . . . . ?
C6_4 C5_4 C10_4 C11_4 -177.6(10) . . . . ?
C6_4 C7_4 C8_4 C9_4 -0.6(17) . . . . ?
C7_4 C7_3 C8_3 C9_3 -175.9(11) . . . . ?
C7_4 C8_4 C9_4 C10_4 -2.5(18) . . . . ?
C8_4 C9_4 C10_4 C5_4 2.8(17) . . . . ?
C8_4 C9_4 C10_4 C11_4 -179.8(10) . . . . ?
C9_4 C10_4 C11_4 O12_4 -2.6(17) . . . . ?
C9_4 C10_4 C11_4 N13_4 176.9(11) . . . . ?
C10_4 C5_4 C6_4 C1_4 176.9(10) . . . . ?
C10_4 C5_4 C6_4 C7_4 -3.0(17) . . . . ?
C10_4 C11_4 N13_4 C14_4 4.3(17) . . . . ?
C10_4 C11_4 N13_4 C16_4 -175.5(10) . . . . ?
C11_4 N13_4 C14_4 C4_4 0.4(16) . . . . ?
C11_4 N13_4 C14_4 O15_4 177.1(11) . . . . ?
C11_4 N13_4 C16_4 C17_4 60.0(14) . . . . ?
C11_4 N13_4 C16_4 C22_4 -71.7(14) . . . . ?
O12_4 C11_4 N13_4 C14_4 -176.1(10) . . . . ?
O12_4 C11_4 N13_4 C16_4 4.0(17) . . . . ?
N13_4 C16_4 C17_4 C18_4 164.8(10) . . . . ?
N13_4 C16_4 C22_4 C23_4 -67.6(15) . . . . ?
C14_4 C4_4 C5_4 C6_4 -177.6(10) . . . . ?
C14_4 C4_4 C5_4 C10_4 2.7(17) . . . . ?
C14_4 N13_4 C16_4 C17_4 -119.9(11) . . . . ?
C14_4 N13_4 C16_4 C22_4 108.5(12) . . . . ?
C16_4 N13_4 C14_4 C4_4 -179.8(9) . . . . ?
C16_4 N13_4 C14_4 O15_4 -3.0(16) . . . . ?
C16_4 C17_4 C18_4 C19_4 -169.8(11) . . . . ?
C16_4 C22_4 C23_4 C24_4 -174.2(11) . . . . ?
C17_4 C16_4 C22_4 C23_4 163.3(12) . . . . ?
C17_4 C18_4 C19_4 C20_4 -170.2(12) . . . . ?
C18_4 C19_4 C20_4 C21_4 178.6(12) . . . . ?
C22_4 C16_4 C17_4 C18_4 -65.2(15) . . . . ?
C22_4 C23_4 C24_4 C25_4 175.5(13) . . . . ?
C23_4 C24_4 C25_4 C26_4 -174.5(13) . . . . ?
C1_5 C2_2 C3_2 C4_2 179.2(11) . . . . ?
C1_5 C2_5 C3_5 C4_5 -3.6(17) . . . . ?
C2_5 C2_1 C3_1 C4_1 179.1(11) . . . . ?
C2_5 C1_5 C14_5 C5_5 20.9(17) . . . . ?
C2_5 C1_5 C14_5 C13_5 -157.5(12) . . . . ?
C2_5 C3_5 C4_5 C5_5 7.5(18) . . . . ?
C3_5 C4_5 C5_5 C6_5 -178.5(11) . . . . ?
C3_5 C4_5 C5_5 C14_5 3.1(18) . . . . ?
C4_5 C5_5 C6_5 C7_5 -179.4(11) . . . . ?
C4_5 C5_5 C6_5 O15_5 6.9(17) . . . . ?
C4_5 C5_5 C14_5 C1_5 -16.9(17) . . . . ?
C4_5 C5_5 C14_5 C13_5 161.7(11) . . . . ?
C5_5 C6_5 C7_5 C8_5 8.5(18) . . . . ?
C5_5 C6_5 C7_5 O21_5 -175.0(11) . . . . ?
C5_5 C6_5 O15_5 C16_5 -120.1(17) . . . . ?
C5_5 C6_5 O15_5 C16B_5 -134.1(17) . . . . ?
C6_5 C5_5 C14_5 C1_5 164.7(11) . . . . ?
C6_5 C5_5 C14_5 C13_5 -16.6(17) . . . . ?
C6_5 C7_5 C8_5 C9_5 -178.2(11) . . . . ?
C6_5 C7_5 C8_5 C13_5 2.4(17) . . . . ?
C6_5 C7_5 O21_5 C22_5 66(3) . . . . ?
C6_5 C7_5 O21_5 C22B_5 81(5) . . . . ?
C6_5 C7_5 O21_5 C22C_5 64(5) . . . . ?
C6_5 O15_5 C16_5 C17_5 156.2(17) . . . . ?
C6_5 O15_5 C16B_5 C17B_5 157.5(16) . . . . ?
C7_5 C6_5 O15_5 C16_5 66.1(18) . . . . ?
C7_5 C6_5 O15_5 C16B_5 52(2) . . . . ?
C7_5 C8_5 C9_5 C10_5 -176.2(10) . . . . ?
C7_5 C8_5 C13_5 C12_5 160.7(11) . . . . ?
C7_5 C8_5 C13_5 C14_5 -20.2(17) . . . . ?
C7_5 O21_5 C22_5 C23_5 176(2) . . . . ?
C7_5 O21_5 C22B_5 C23B_5 154(5) . . . . ?
C7_5 O21_5 C22C_5 C23C_5 162(4) . . . . ?
C8_5 C7_5 O21_5 C22_5 -118(3) . . . . ?
C8_5 C7_5 O21_5 C22B_5 -103(4) . . . . ?
C8_5 C7_5 O21_5 C22C_5 -119(5) . . . . ?
C8_5 C9_5 C10_5 C11_5 8.8(17) . . . . ?
C8_5 C13_5 C14_5 C1_5 -155.2(12) . . . . ?
C8_5 C13_5 C14_5 C5_5 26.4(16) . . . . ?
C9_5 C8_5 C13_5 C12_5 -18.7(17) . . . . ?
C9_5 C8_5 C13_5 C14_5 160.3(11) . . . . ?
C9_5 C10_5 C11_5 C2_4 174.1(10) . . . . ?
C9_5 C10_5 C11_5 C12_5 -4.4(17) . . . . ?
C10_5 C11_5 C12_5 C2_3 163.4(10) . . . . ?
C10_5 C11_5 C12_5 C13_5 -11.2(16) . . . . ?
C11_5 C2_4 C3_4 C4_4 178.4(10) . . . . ?
C11_5 C12_5 C13_5 C8_5 22.5(16) . . . . ?
C11_5 C12_5 C13_5 C14_5 -156.5(11) . . . . ?
C12_5 C2_3 C3_3 C4_3 177.6(11) . . . . ?
C12_5 C13_5 C14_5 C1_5 24(2) . . . . ?
C12_5 C13_5 C14_5 C5_5 -154.7(11) . . . . ?
C13_5 C8_5 C9_5 C10_5 3.2(18) . . . . ?
C14_5 C1_5 C2_5 C2_1 172.0(11) . . . . ?
C14_5 C1_5 C2_5 C3_5 -11.0(17) . . . . ?
C14_5 C5_5 C6_5 C7_5 -1.0(19) . . . . ?
C14_5 C5_5 C6_5 O15_5 -174.7(10) . . . . ?
O15_5 C6_5 C7_5 C8_5 -177.9(10) . . . . ?
O15_5 C6_5 C7_5 O21_5 -1.5(19) . . . . ?
O15_5 C16_5 C17_5 C18_5 -91(3) . . . . ?
O15_5 C16B_5 C17B_5 C18B_5 -62(3) . . . . ?
C16_5 C17_5 C18_5 C19_5 174(2) . . . . ?
C17_5 C18_5 C19_5 C20_5 -78(4) . . . . ?
C16B_5 C17B_5 C18B_5 C19B_5 -176(3) . . . . ?
C17B_5 C18B_5 C19B_5 C20B_5 180(3) . . . . ?
O21_5 C7_5 C8_5 C9_5 5.2(16) . . . . ?
O21_5 C7_5 C8_5 C13_5 -174.3(10) . . . . ?
O21_5 C22_5 C23_5 C24_5 -55(4) . . . . ?
O21_5 C22B_5 C23B_5 C24B_5 177(5) . . . . ?
O21_5 C22C_5 C23C_5 C24C_5 -66(7) . . . . ?
C22_5 C23_5 C24_5 C25_5 -68(4) . . . . ?
C23_5 C24_5 C25_5 C26_5 -177(3) . . . . ?
C22B_5 C23B_5 C24B_5 C25B_5 177(7) . . . . ?
C23B_5 C24B_5 C25B_5 C26B_5 175(5) . . . . ?
C22C_5 C23C_5 C24C_5 C25C_5 176(4) . . . . ?
C23C_5 C24C_5 C25C_5 C26C_5 63(7) . . . . ?
C1_6 C5_6 C6_6 C7_6 179.9(15) . . . . ?
C1_6 C5_6 C10_6 C9_6 -178.7(14) . . . . ?
F2_6 C1_6 C5_6 C6_6 171.6(13) . . . . ?
F2_6 C1_6 C5_6 C10_6 -11(2) . . . . ?
F3_6 C1_6 C5_6 C6_6 -68(2) . . . . ?
F3_6 C1_6 C5_6 C10_6 108.7(17) . . . . ?
F4_6 C1_6 C5_6 C6_6 49(2) . . . . ?
F4_6 C1_6 C5_6 C10_6 -134.4(15) . . . . ?
C5_6 C6_6 C7_6 C8_6 -3(2) . . . . ?
C6_6 C5_6 C10_6 C9_6 -2(2) . . . . ?
C6_6 C7_6 C8_6 C9_6 2(2) . . . . ?
C7_6 C8_6 C9_6 C10_6 -1(2) . . . . ?
C8_6 C9_6 C10_6 C5_6 1(2) . . . . ?
C10_6 C5_6 C6_6 C7_6 3(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.362
_oxdiff_exptl_absorpt_empirical_full_min 0.825
####################################################################### 
# 
# 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_heli7
_database_code_depnum_ccdc_archive 'CCDC 1864290'
_audit_update_record             
;
2018-08-28 deposited with the CCDC.
2018-11-09 downloaded from the CCDC.
;
_audit_creation_date             2018-07-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C106 H110 N4 O8, C7 H8 O'
_chemical_formula_sum            'C113 H118 N4 O9'
_chemical_formula_weight         1676.11
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c113 h118 N4 O9'

# start Validation Reply Form
_vrf_PLAT097_heli7               
;
PROBLEM: Large Reported Max. (Positive) Residual Density 0.83 eA-3
RESPONSE: Some C11 side chains appear to be disordered over 3 or more 
positions. These were generally represented with simplified 2-part disorder
models and so some moderately sized difference features remained around the
side chains. 
;
_vrf_PLAT220_heli7               
;
PROBLEM: Non-Solvent Resd 1 C Ueq(max)/Ueq(min) Range 8.0 Ratio
RESPONSE: This is caused by the difference between the rigid aromatic core
and the flexible side chains.
;
_vrf_PLAT413_heli7               
;
PROBLEM: Short Inter XH3 .. XHn H21F_1 ..H26C_3 1.90 Ang.
RESPONSE: This may be a sign of some further unresolved disorder in the side
chains. The simple model used here was preferred to avoid overfitting and
because a more complex side chain disorder model would not affect the chemical
conclusions.
;
# end Validation Reply Form


loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.2191(5)
_cell_length_b                   16.2207(6)
_cell_length_c                   19.6692(8)
_cell_angle_alpha                75.736(3)
_cell_angle_beta                 74.285(3)
_cell_angle_gamma                76.470(3)
_cell_volume                     4456.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.5700
_cell_measurement_theta_min      4.0300
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1792
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 0 -5 0.0427
-1 -10 -2 0.0931
9 0 5 0.0498
6 9 5 0.0752
-1 -1 -12 0.0235
10 3 1 0.0518
-1 1 12 0.0229

_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.054
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-9.3337 0.3119 -5.0842 0.0282 -0.3464 0.9377
-1.1804 -10.4271 -1.8614 -0.0769 0.9778 0.1951
9.4658 0.2587 5.2231 -0.0241 0.2952 -0.9551
6.2709 9.4626 4.5418 0.0554 -0.7113 -0.7007
-0.5177 -1.3276 -12.4160 0.9694 0.0762 0.2335
9.6109 2.8605 0.7388 0.3929 0.0316 -0.9190
-1.0745 0.8060 11.7906 -0.9942 -0.0783 -0.0737

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            65476
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.350
_diffrn_reflns_theta_min         3.342
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0549
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00   6.00   1.00    2.00    --   37.78 -37.00 120.00   32
  2  ω     51.00  76.00   1.00    2.00    --   37.78 -99.00 150.00   25
  3  ω     26.00  73.00   1.00    2.00    --   37.78 -99.00  30.00   47
  4  ω     45.00  71.00   1.00    2.00    --   37.78 -99.00 -60.00   26
  5  ω     47.00  73.00   1.00   10.00    --  111.00 -30.00  60.00   26
  6  ω     86.00 123.00   1.00   10.00    --  111.00 -45.00  90.00   37
  7  ω    114.00 140.00   1.00   10.00    --  111.00 -15.00 120.00   26
  8  ω     94.00 131.00   1.00   10.00    --  111.00 -30.00  60.00   37
  9  ω     97.00 138.00   1.00   10.00    --  111.00 -77.00  30.00   41
 10  ω    105.00 130.00   1.00   10.00    --  111.00 -30.00 -30.00   25
 11  ω    104.00 130.00   1.00   10.00    --  111.00 -15.00 -60.00   26
 12  ω    149.00 178.00   1.00   10.00    --  111.00   0.00 -90.00   29
 13  ω    150.00 177.00   1.00   10.00    --  111.00  45.00 -60.00   27
 14  ω    151.00 177.00   1.00   10.00    --  111.00 111.00-150.00   26
 15  ω    134.00 160.00   1.00   10.00    --  111.00  77.00 -60.00   26
 16  ω    126.00 168.00   1.00   10.00    --  111.00 111.00   0.00   42
 17  ω    125.00 150.00   1.00   10.00    --  111.00 178.00 -90.00   25
 18  ω    102.00 128.00   1.00   10.00    --  111.00 111.00 -30.00   26
 19  ω     97.00 175.00   1.00   10.00    --  111.00  61.00 -90.00   78
 20  ω    118.00 144.00   1.00   10.00    --  111.00  45.00-180.00   26
 21  ω    115.00 148.00   1.00   10.00    --  111.00 -15.00-120.00   33
 22  ω    102.00 141.00   1.00   10.00    --  111.00  45.00 -60.00   39
 23  ω    106.00 150.00   1.00   10.00    --  111.00  30.00   0.00   44
 24  ω    107.00 132.00   1.00   10.00    --  111.00  61.00  60.00   25
 25  ω    119.00 144.00   1.00   10.00    --  111.00  45.00 120.00   25
 26  ω    104.00 129.00   1.00   10.00    --  111.00  61.00 150.00   25
 27  ω    106.00 160.00   1.00   10.00    --  111.00 111.00  90.00   54
 28  ω     95.00 155.00   1.00   10.00    --  111.00  45.00 -30.00   60
 29  ω    102.00 127.00   1.00   10.00    --  111.00 -17.00 -25.87   25
 30  ω     95.00 124.00   1.00   10.00    --  111.00   0.00 -90.00   29
 31  ω     98.00 123.00   1.00   10.00    --  111.00  30.00 -30.00   25
 32  ω     94.00 119.00   1.00   10.00    --  111.00  61.00   0.00   25
 33  ω     95.00 132.00   1.00   10.00    --  111.00  45.00 -90.00   37
 34  ω     89.00 171.00   1.00   10.00    --  111.00  77.00-150.00   82
 35  ω     72.00 127.00   1.00   10.00    --  111.00 -61.00-180.00   55
 36  ω     97.00 128.00   1.00   10.00    --  111.00 -61.00-120.00   31
 37  ω     89.00 114.00   1.00   10.00    --  111.00-111.00 -30.00   25
 38  ω    102.00 137.00   1.00   10.00    --  111.00 -86.00   0.57   35
 39  ω    101.00 126.00   1.00   10.00    --  111.00 -61.00 -30.00   25
 40  ω     82.00 116.00   1.00   10.00    --  111.00-111.00  30.00   34
 41  ω     73.00 106.00   1.00   10.00    --  111.00 -94.00 -60.00   33
 42  ω     78.00 111.00   1.00   10.00    --  111.00 -99.00 -93.78   33
 43  ω     82.00 108.00   1.00   10.00    --  111.00 -77.00-150.00   26
 44  ω     78.00 116.00   1.00   10.00    --  111.00-111.00 -60.00   38
 45  ω     58.00  93.00   1.00   10.00    --  111.00 -77.00 -60.00   35
 46  ω     55.00 105.00   1.00   10.00    --  111.00 -38.00 -79.93   50
 47  ω     60.00  85.00   1.00   10.00    --  111.00 -45.00-150.00   25
 48  ω     47.00  72.00   1.00   10.00    --  111.00 -99.00 -93.78   25
 49  ω     50.00  84.00   1.00   10.00    --  111.00-111.00-150.00   34
 50  ω     45.00  73.00   1.00   10.00    --  111.00 -94.00-180.00   28
 51  ω     42.00 108.00   1.00   10.00    --  111.00 -94.00-150.00   66
 52  ω     57.00  82.00   1.00   10.00    --  111.00 -45.00 -60.00   25
 53  ω     47.00  83.00   1.00   10.00    --  111.00 -45.00   0.00   36
 54  ω     53.00  79.00   1.00   10.00    --  111.00 -94.00 -30.00   26
 55  ω     55.00 100.00   1.00   10.00    --  111.00 -94.00  30.00   45
 56  ω     54.00 116.00   1.00   10.00    --  111.00-111.00  90.00   62
 57  ω     87.00 112.00   1.00   10.00    --  111.00-111.00 150.00   25
 58  ω     79.00 120.00   1.00   10.00    --  111.00 -86.00 120.02   41
 59  ω     67.00  93.00   1.00   10.00    --  111.00 -15.00 120.00   26
 60  ω     73.00  98.00   1.00   10.00    --  111.00 -61.00 150.00   25
 61  ω     44.00  75.00   1.00   10.00    --  111.00 -45.00  90.00   31
 62  ω     42.00  91.00   1.00   10.00    --  111.00 -28.00 149.42   49
 63  ω     46.00  93.00   1.00   10.00    --  111.00 -61.00  90.00   47
 64  ω     44.00  93.00   1.00   10.00    --  111.00-113.00 131.00   49
 65  ω     45.00  70.00   1.00   10.00    --  111.00 -77.00  30.00   25
 66  ω     50.00  87.00   1.00   10.00    --  111.00 -86.00   0.57   37
 67  ω     49.00  77.00   1.00   10.00    --  111.00-111.00 -30.00   28
 68  ω     41.00  78.00   1.00   10.00    --  111.00 -30.00 -30.00   37
 69  ω     48.00  73.00   1.00   10.00    --  111.00   0.00 -90.00   25
 70  ω     47.00  80.00   1.00   10.00    --  111.00 -17.00 -25.87   33
 71  ω     41.00  66.00   1.00   10.00    --  111.00 -15.00 -60.00   25
 72  ω    -61.00  27.00   1.00    2.00    --  -37.78  77.00-180.00   88
 73  ω   -106.00 -30.00   1.00    2.00    --  -37.78 -37.00 -30.00   76
 74  ω   -105.00 -21.00   1.00    2.00    --  -37.78 -57.00  60.00   84
 75  ω   -105.00 -30.00   1.00    2.00    --  -37.78 -77.00 -60.00   75
 76  ω   -109.00 -38.00   1.00    2.00    --  -37.78-178.00 150.00   71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0420418000
_diffrn_orient_matrix_UB_12      0.0171935000
_diffrn_orient_matrix_UB_13      -0.0816653000
_diffrn_orient_matrix_UB_21      0.0322096000
_diffrn_orient_matrix_UB_22      -0.0979520000
_diffrn_orient_matrix_UB_23      0.0029896000
_diffrn_orient_matrix_UB_31      -0.0928437000
_diffrn_orient_matrix_UB_32      -0.0056413000
_diffrn_orient_matrix_UB_33      -0.0143296000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11204
_reflns_number_total             17715
_reflns_odcompleteness_completeness 97.15
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    ?
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1333
_refine_ls_number_reflns         17715
_refine_ls_number_restraints     730
_refine_ls_R_factor_all          0.1349
_refine_ls_R_factor_gt           0.0947
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1647P)²+2.3525P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2589
_refine_ls_wR_factor_ref         0.3043
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N15_1-C16_1
 N15_2-C16_2
 N15_3-C16_3
 N15_4-C16_4
 1.5 with sigma of 0.02
 C16_1-C17_1 = C17_1-C18_1 = C18_1-C19_1 = C19_1-C20_1 = C20_1-C21_1 = C16_1-
 C22_1 = C22_1-C23_1 = C23_1-C24_1 = C24_1-C25_1 = C25_1-C26_1
 C16_2-C17_2 = C17_2-C18_2 = C18_2-C19_2 = C19_2-C20_2 = C20_2-C21_2 = C16_2-
 C22_2 = C22_2-C23_2 = C23_2-C24_2 = C24_2-C25_2 = C25_2-C26_2
 C16_3-C17_3 = C17_3-C18_3 = C18_3-C19_3 = C19_3-C20_3 = C20_3-C21_3 = C16_3-
 C22_3 = C22_3-C23_3 = C23_3-C24_3 = C24_3-C25_3 = C25_3-C26_3
 C16_4-C17_4 = C17_4-C18_4 = C18_4-C19_4 = C19_4-C20_4 = C20_4-C21_4 = C16_4-
 C22_4 = C22_4-C23_4 = C23_4-C24_4 = C24_4-C25_4 = C25_4-C26_4
 1.54 with sigma of 0.02
 N15_1-C17_1 = N15_1-C22_1
 N15_2-C17_2 = N15_2-C22_2
 N15_3-C17_3 = N15_3-C22_3
 N15_4-C17_4 = N15_4-C22_4
 2.5 with sigma of 0.04
 C16_1-C18_1 = C17_1-C19_1 = C18_1-C20_1 = C19_1-C21_1 = C16_1-C23_1 = C22_1-
 C24_1 = C23_1-C25_1 = C24_1-C26_1 = C17_1-C22_1
 C16_2-C18_2 = C17_2-C19_2 = C18_2-C20_2 = C19_2-C21_2 = C16_2-C23_2 = C22_2-
 C24_2 = C23_2-C25_2 = C24_2-C26_2 = C17_2-C22_2
 C16_3-C18_3 = C17_3-C19_3 = C18_3-C20_3 = C19_3-C21_3 = C16_3-C23_3 = C22_3-
 C24_3 = C23_3-C25_3 = C24_3-C26_3 = C17_3-C22_3
 C16_4-C18_4 = C17_4-C19_4 = C18_4-C20_4 = C19_4-C21_4 = C16_4-C23_4 = C22_4-
 C24_4 = C23_4-C25_4 = C24_4-C26_4 = C17_4-C22_4
 2.55 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1A with sigma of 0.01 and sigma
for terminal atoms of 0.02
N15_1 \\sim C16_1 \\sim C17_1 \\sim C18_1 \\sim C19_1 \\sim C20_1 \\sim C21_1
\\sim C22_1 \\sim C23_1 \\sim C24_1 \\sim C25_1 \\sim C26_1 \\sim C16B_1 \\sim
C17B_1 \\sim C18B_1 \\sim C19B_1 \\sim C20B_1 \\sim C21B_1 \\sim C22B_1 \\sim
C23B_1 \\sim C24B_1 \\sim C25B_1 \\sim C26B_1 \\sim N15_2 \\sim C16_2 \\sim
C17_2 \\sim C18_2 \\sim C19_2 \\sim C20_2 \\sim C21_2 \\sim C22_2 \\sim C23_2
\\sim C24_2 \\sim C25_2 \\sim C26_2 \\sim C24B_2 \\sim C25B_2 \\sim C26B_2
\\sim N15_3 \\sim C16_3 \\sim C17_3 \\sim C18_3 \\sim C19_3 \\sim C20_3 \\sim
C21_3 \\sim C22_3 \\sim C23_3 \\sim C24_3 \\sim C25_3 \\sim C26_3 \\sim C19B_3
\\sim C20B_3 \\sim C21B_3 \\sim N15_4 \\sim C16_4 \\sim C17_4 \\sim C18_4 \\sim
C19_4 \\sim C20_4 \\sim C21_4 \\sim C22_4 \\sim C23_4 \\sim C24_4 \\sim C25_4
\\sim C26_4 \\sim C20B_4 \\sim C21B_4 \\sim C23B_4 \\sim C24B_4 \\sim C25B_4
\\sim C26B_4: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C25_2 \\sim C26_2: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(C20_4) = Uanis(C20B_4)
Uanis(C25_4) = Uanis(C25B_4)
Uanis(C26_4) = Uanis(C26B_4)
4. Rigid body (RIGU) restrains
 N15_1, C16_1, C17_1, C18_1, C19_1, C20_1, C21_1, C22_1, C23_1, C24_1, C25_1,
 C26_1, C16B_1, C17B_1, C18B_1, C19B_1, C20B_1, C21B_1, C22B_1, C23B_1, C24B_1,
 C25B_1, C26B_1
 N15_2, C16_2, C17_2, C18_2, C19_2, C20_2, C21_2, C22_2, C23_2, C24_2, C25_2,
 C26_2, C24B_2, C25B_2, C26B_2
 N15_3, C16_3, C17_3, C18_3, C19_3, C20_3, C21_3, C22_3, C23_3, C24_3, C25_3,
 C26_3, C19B_3, C20B_3, C21B_3
 N15_4, C16_4, C17_4, C18_4, C19_4, C20_4, C21_4, C22_4, C23_4, C24_4, C25_4,
 C26_4, C20B_4, C21B_4, C23B_4, C24B_4, C25B_4, C26B_4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N15_1, C16_1, C17_1, C18_1, C19_1, C20_1, C21_1, C22_1, C23_1, C24_1, C25_1,
 C26_1, C16B_1, C17B_1, C18B_1, C19B_1, C20B_1, C21B_1, C22B_1, C23B_1, C24B_1,
 C25B_1, C26B_1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C23_2, C24_2, C25_2, C26_2, C24B_2, C25B_2, C26B_2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C18_3, C19_3, C20_3, C21_3, C19B_3, C20B_3, C21B_3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C19_4, C20_4, C21_4, C20B_4, C21B_4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C22_4, C23_4, C24_4, C25_4, C26_4, C23B_4, C24B_4, C25B_4, C26B_4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{N15_1, C16B_1, C17B_1, C18B_1, C19B_1, C20B_1, C21B_1, C22B_1, C23B_1, C24B_1,
C25B_1, C26B_1} sigma for 1-2: 0.02, 1-3: 0.04
as
{N15_1, C16_1, C17_1, C18_1, C19_1, C20_1, C21_1, C22_1, C23_1, C24_1, C25_1,
C26_1}
{C23_2, C24B_2, C25B_2, C26B_2} sigma for 1-2: 0.02, 1-3: 0.04
as
{C23_2, C24_2, C25_2, C26_2}
{C18_3, C19B_3, C20B_3, C21B_3} sigma for 1-2: 0.02, 1-3: 0.04
as
{C18_3, C19_3, C20_3, C21_3}
{C19_4, C20B_4, C21B_4} sigma for 1-2: 0.02, 1-3: 0.04
as
{C19_4, C20_4, C21_4}
{C22_4, C23B_4, C24B_4, C25B_4, C26B_4} sigma for 1-2: 0.02, 1-3: 0.04
as
{C22_4, C23_4, C24_4, C25_4, C26_4}
6. Others
 Sof(C24B)=Sof(H24C)=Sof(H24D)=Sof(C25B)=Sof(H25C)=Sof(H25D)=Sof(C26B)=
 Sof(H26D)=Sof(H26E)=Sof(H26F)=1-FVAR(1)
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=
 Sof(H26B)=Sof(H26C)=FVAR(1)
 Sof(C23B)=Sof(H23C)=Sof(H23D)=Sof(C24B)=Sof(H24C)=Sof(H24D)=Sof(C25B)=
 Sof(H25C)=Sof(H25D)=Sof(C26B)=Sof(H26D)=Sof(H26E)=Sof(H26F)=1-FVAR(2)
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C25)=Sof(H25A)=
 Sof(H25B)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(2)
 Sof(C16B)=Sof(H16B)=Sof(C17B)=Sof(H17C)=Sof(H17D)=Sof(C18B)=Sof(H18C)=
 Sof(H18D)=Sof(C19B)=Sof(H19C)=Sof(H19D)=Sof(C20B)=Sof(H20C)=Sof(H20D)=
 Sof(C21B)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22B)=Sof(H22C)=Sof(H22D)=
 Sof(C23B)=Sof(H23C)=Sof(H23D)=Sof(C24B)=Sof(H24C)=Sof(H24D)=Sof(C25B)=
 Sof(H25C)=Sof(H25D)=Sof(C26B)=Sof(H26D)=Sof(H26E)=Sof(H26F)=1-FVAR(3)
 Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(C18)=Sof(H18A)=Sof(H18B)=
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C21)=Sof(H21A)=
 Sof(H21B)=Sof(H21C)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C23)=Sof(H23A)=Sof(H23B)=
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=
 Sof(H26B)=Sof(H26C)=FVAR(3)
 Sof(C20B)=Sof(H20C)=Sof(H20D)=Sof(C21B)=Sof(H21D)=Sof(H21E)=Sof(H21F)=1-FVAR(4)
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=FVAR(4)
 Sof(C19B)=Sof(H19C)=Sof(H19D)=Sof(C20B)=Sof(H20C)=Sof(H20D)=Sof(C21B)=
 Sof(H21D)=Sof(H21E)=Sof(H21F)=1-FVAR(5)
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C21)=Sof(H21A)=
 Sof(H21B)=Sof(H21C)=FVAR(5)
7.a Ternary CH refined with riding coordinates:
 C16(H16), C16B(H16B), C16(H16), C16(H16), C16(H16)
7.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C22(H22A,
 H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C17B(H17C,H17D),
 C18B(H18C,H18D), C19B(H19C,H19D), C20B(H20C,H20D), C22B(H22C,H22D), C23B(H23C,
 H23D), C24B(H24C,H24D), C25B(H25C,H25D), C17(H17A,H17B), C18(H18A,H18B),
 C19(H19A,H19B), C20(H20A,H20B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B),
  C25(H25A,H25B), C24B(H24C,H24D), C25B(H25C,H25D), C17(H17A,H17B), C18(H18A,
 H18B), C19(H19A,H19B), C20(H20A,H20B), C19B(H19C,H19D), C20B(H20C,H20D),
 C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C17(H17A,H17B),
  C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C20B(H20C,H20D), C22(H22A,
 H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C23B(H23C,H23D),
 C24B(H24C,H24D), C25B(H25C,H25D)
7.c Me refined with riding coordinates:
 C21(H21A,H21B,H21C), C26(H26A,H26B,H26C), C26B(H26D,H26E,H26F), C26(H26A,H26B,
 H26C), C26B(H26D,H26E,H26F), C21(H21A,H21B,H21C), C21B(H21D,H21E,H21F),
 C21(H21A,H21B,H21C), C21B(H21D,H21E,H21F), C26(H26A,H26B,H26C), C26B(H26D,H26E,
 H26F)
7.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C3(H3), C8(H8), C9(H9), C3(H3), C8(H8), C9(H9),
 C3(H3), C8(H8), C9(H9), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8)
7.e Idealised Me refined as rotating group:
 C21B(H21D,H21E,H21F), C21(H21A,H21B,H21C), C26(H26A,H26B,H26C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1_1 C 0.4490(2) 0.09933(18) 0.40999(17) 0.0348(6) Uani 1 1 d . U . . .
C2_1 C 0.5439(2) 0.06455(18) 0.40515(18) 0.0363(7) Uani 1 1 d . U . . .
C3_1 C 0.5906(2) 0.01350(19) 0.35246(19) 0.0401(7) Uani 1 1 d . U . . .
H3_1 H 0.654899 -0.009301 0.348154 0.048 Uiso 1 1 calc R . . . .
C4_1 C 0.5451(2) -0.0036(2) 0.30773(19) 0.0427(8) Uani 1 1 d . U . . .
C5_1 C 0.4492(2) 0.0293(2) 0.31315(19) 0.0413(7) Uani 1 1 d . U . . .
C6_1 C 0.4003(2) 0.08204(19) 0.36421(18) 0.0368(6) Uani 1 1 d . U . . .
C7_1 C 0.3039(2) 0.1141(2) 0.36968(19) 0.0400(7) Uani 1 1 d . U . . .
C8_1 C 0.2618(2) 0.0970(2) 0.3208(2) 0.0464(8) Uani 1 1 d . U . . .
H8_1 H 0.198262 0.120871 0.322128 0.056 Uiso 1 1 calc R . . . .
C9_1 C 0.3103(3) 0.0463(3) 0.2705(2) 0.0513(8) Uani 1 1 d . U . . .
H9_1 H 0.279879 0.036024 0.237927 0.062 Uiso 1 1 calc R . . . .
C10_1 C 0.4036(3) 0.0104(2) 0.2677(2) 0.0469(8) Uani 1 1 d . U . . .
C11_1 C 0.4536(3) -0.0480(3) 0.2165(2) 0.0538(9) Uani 1 1 d . U . . .
O12_1 O 0.4141(2) -0.0700(3) 0.17960(19) 0.0764(10) Uani 1 1 d . U . . .
C13_1 C 0.5983(3) -0.0558(2) 0.2528(2) 0.0485(8) Uani 1 1 d . U . . .
O14_1 O 0.68195(18) -0.07946(18) 0.24395(17) 0.0588(7) Uani 1 1 d . U . . .
N15_1 N 0.5482(2) -0.0766(2) 0.21084(19) 0.0546(8) Uani 1 1 d D U . . .
C16_1 C 0.5954(16) -0.1322(7) 0.1559(6) 0.065(4) Uani 0.492(6) 1 d D U P A 1
H16_1 H 0.661928 -0.131863 0.152896 0.078 Uiso 0.492(6) 1 calc R . P A 1
C17_1 C 0.5901(11) -0.0969(7) 0.0798(5) 0.093(3) Uani 0.492(6) 1 d D U P A 1
H17A_1 H 0.637879 -0.136112 0.051546 0.112 Uiso 0.492(6) 1 calc R . P A 1
H17B_1 H 0.529486 -0.106013 0.076287 0.112 Uiso 0.492(6) 1 calc R . P A 1
C18_1 C 0.5986(11) -0.0115(7) 0.0400(8) 0.125(6) Uani 0.492(6) 1 d D U P A 1
H18A_1 H 0.564146 0.028708 0.072784 0.150 Uiso 0.492(6) 1 calc R . P A 1
H18B_1 H 0.565109 -0.000256 0.001075 0.150 Uiso 0.492(6) 1 calc R . P A 1
C19_1 C 0.6903(12) 0.0144(11) 0.0064(13) 0.168(7) Uani 0.492(6) 1 d D U P A 1
H19A_1 H 0.681859 0.064612 -0.033296 0.202 Uiso 0.492(6) 1 calc R . P A 1
H19B_1 H 0.709568 0.034662 0.042725 0.202 Uiso 0.492(6) 1 calc R . P A 1
C20_1 C 0.7670(12) -0.0502(13) -0.0227(9) 0.132(4) Uani 0.492(6) 1 d D U P A 1
H20A_1 H 0.763072 -0.106596 0.010605 0.158 Uiso 0.492(6) 1 calc R . P A 1
H20B_1 H 0.826050 -0.033971 -0.023266 0.158 Uiso 0.492(6) 1 calc R . P A 1
C21_1 C 0.7710(10) -0.0620(11) -0.0985(7) 0.105(4) Uani 0.492(6) 1 d D U P A 1
H21A_1 H 0.824507 -0.106318 -0.112723 0.158 Uiso 0.492(6) 1 calc R . P A 1
H21B_1 H 0.713923 -0.079994 -0.098670 0.158 Uiso 0.492(6) 1 calc R . P A 1
H21C_1 H 0.777088 -0.007154 -0.132642 0.158 Uiso 0.492(6) 1 calc R . P A 1
C22_1 C 0.5921(9) -0.2279(6) 0.1848(6) 0.058(3) Uani 0.492(6) 1 d D U P A 1
H22A_1 H 0.612499 -0.244825 0.230750 0.070 Uiso 0.492(6) 1 calc R . P A 1
H22B_1 H 0.526589 -0.235244 0.195900 0.070 Uiso 0.492(6) 1 calc R . P A 1
C23_1 C 0.6491(19) -0.2900(8) 0.1369(12) 0.072(4) Uani 0.492(6) 1 d D U P A 1
H23A_1 H 0.713628 -0.279205 0.120951 0.087 Uiso 0.492(6) 1 calc R . P A 1
H23B_1 H 0.623775 -0.279280 0.093544 0.087 Uiso 0.492(6) 1 calc R . P A 1
C24_1 C 0.6498(13) -0.3850(7) 0.1751(6) 0.107(5) Uani 0.492(6) 1 d D U P A 1
H24A_1 H 0.685048 -0.398100 0.213207 0.129 Uiso 0.492(6) 1 calc R . P A 1
H24B_1 H 0.585212 -0.392773 0.198875 0.129 Uiso 0.492(6) 1 calc R . P A 1
C25_1 C 0.6920(13) -0.4495(11) 0.1254(10) 0.112(4) Uani 0.492(6) 1 d D U P A 1
H25A_1 H 0.682803 -0.424179 0.076034 0.134 Uiso 0.492(6) 1 calc R . P A 1
H25B_1 H 0.665022 -0.502854 0.143726 0.134 Uiso 0.492(6) 1 calc R . P A 1
C26_1 C 0.7935(11) -0.4673(10) 0.1270(9) 0.110(5) Uani 0.492(6) 1 d D U P A 1
H26A_1 H 0.827897 -0.508835 0.096155 0.165 Uiso 0.492(6) 1 calc R . P A 1
H26B_1 H 0.818024 -0.413276 0.109366 0.165 Uiso 0.492(6) 1 calc R . P A 1
H26C_1 H 0.800389 -0.491304 0.176503 0.165 Uiso 0.492(6) 1 calc R . P A 1
C16B_1 C 0.6081(14) -0.1290(7) 0.1572(6) 0.054(2) Uani 0.508(6) 1 d D U P A 2
H16B_1 H 0.668118 -0.151143 0.172768 0.065 Uiso 0.508(6) 1 calc R . P A 2
C17B_1 C 0.6301(7) -0.0666(8) 0.0877(4) 0.067(2) Uani 0.508(6) 1 d D U P A 2
H17C_1 H 0.658263 -0.022584 0.097177 0.081 Uiso 0.508(6) 1 calc R . P A 2
H17D_1 H 0.570260 -0.036461 0.075436 0.081 Uiso 0.508(6) 1 calc R . P A 2
C18B_1 C 0.6878(6) -0.0949(8) 0.0258(5) 0.072(2) Uani 0.508(6) 1 d D U P A 2
H18C_1 H 0.659062 -0.138028 0.015773 0.086 Uiso 0.508(6) 1 calc R . P A 2
H18D_1 H 0.747294 -0.125987 0.038350 0.086 Uiso 0.508(6) 1 calc R . P A 2
C19B_1 C 0.7118(9) -0.0295(9) -0.0459(7) 0.090(3) Uani 0.508(6) 1 d D U P A 2
H19C_1 H 0.677033 -0.038600 -0.078457 0.108 Uiso 0.508(6) 1 calc R . P A 2
H19D_1 H 0.684579 0.028789 -0.034924 0.108 Uiso 0.508(6) 1 calc R . P A 2
C20B_1 C 0.8060(14) -0.0248(16) -0.0883(15) 0.194(9) Uani 0.508(6) 1 d D U P A
2
H20C_1 H 0.834395 0.008931 -0.067109 0.233 Uiso 0.508(6) 1 calc R . P A 2
H20D_1 H 0.802962 0.006722 -0.137781 0.233 Uiso 0.508(6) 1 calc R . P A 2
C21B_1 C 0.8687(14) -0.1137(15) -0.0922(10) 0.167(9) Uani 0.508(6) 1 d D U P A
2
H21D_1 H 0.914408 -0.123025 -0.062970 0.250 Uiso 0.508(6) 1 calc GR . P A 2
H21E_1 H 0.900982 -0.115603 -0.142323 0.250 Uiso 0.508(6) 1 calc GR . P A 2
H21F_1 H 0.830786 -0.159056 -0.073737 0.250 Uiso 0.508(6) 1 calc GR . P A 2
C22B_1 C 0.5686(8) -0.2088(7) 0.1625(7) 0.061(3) Uani 0.508(6) 1 d D U P A 2
H22C_1 H 0.531666 -0.196404 0.125619 0.073 Uiso 0.508(6) 1 calc R . P A 2
H22D_1 H 0.525976 -0.220546 0.210327 0.073 Uiso 0.508(6) 1 calc R . P A 2
C23B_1 C 0.6395(15) -0.2877(8) 0.1528(11) 0.065(3) Uani 0.508(6) 1 d D U P A 2
H23C_1 H 0.666531 -0.307964 0.195774 0.078 Uiso 0.508(6) 1 calc R . P A 2
H23D_1 H 0.690049 -0.272403 0.110756 0.078 Uiso 0.508(6) 1 calc R . P A 2
C24B_1 C 0.6025(11) -0.3612(8) 0.1415(8) 0.103(4) Uani 0.508(6) 1 d D U P A 2
H24C_1 H 0.541264 -0.364187 0.175143 0.123 Uiso 0.508(6) 1 calc R . P A 2
H24D_1 H 0.592107 -0.346514 0.092004 0.123 Uiso 0.508(6) 1 calc R . P A 2
C25B_1 C 0.6610(15) -0.4486(11) 0.1513(12) 0.123(5) Uani 0.508(6) 1 d D U P A 2
H25C_1 H 0.624693 -0.492971 0.153849 0.147 Uiso 0.508(6) 1 calc R . P A 2
H25D_1 H 0.681983 -0.460826 0.196850 0.147 Uiso 0.508(6) 1 calc R . P A 2
C26B_1 C 0.7419(18) -0.4514(15) 0.0899(12) 0.166(8) Uani 0.508(6) 1 d D U P A 2
H26D_1 H 0.781058 -0.508780 0.095783 0.249 Uiso 0.508(6) 1 calc R . P A 2
H26E_1 H 0.720586 -0.439638 0.045118 0.249 Uiso 0.508(6) 1 calc R . P A 2
H26F_1 H 0.777699 -0.407592 0.087985 0.249 Uiso 0.508(6) 1 calc R . P A 2
C1_2 C 0.39957(18) 0.14767(17) 0.46499(17) 0.0325(6) Uani 1 1 d . U . . .
C2_2 C 0.44659(18) 0.16561(17) 0.51120(17) 0.0326(6) Uani 1 1 d . U . . .
C3_2 C 0.39293(19) 0.20137(18) 0.57176(17) 0.0341(6) Uani 1 1 d . U . . .
H3_2 H 0.423301 0.209711 0.605202 0.041 Uiso 1 1 calc R . . . .
C4_2 C 0.29842(19) 0.22410(18) 0.58309(17) 0.0341(6) Uani 1 1 d . U . . .
C5_2 C 0.2508(2) 0.21100(19) 0.53535(18) 0.0363(6) Uani 1 1 d . U . . .
C6_2 C 0.30114(19) 0.17327(18) 0.47526(18) 0.0345(6) Uani 1 1 d . U . . .
C7_2 C 0.2525(2) 0.1583(2) 0.42841(19) 0.0394(7) Uani 1 1 d . U . . .
C8_2 C 0.1556(2) 0.1812(2) 0.4436(2) 0.0473(8) Uani 1 1 d . U . . .
H8_2 H 0.122501 0.173103 0.411872 0.057 Uiso 1 1 calc R . . . .
C9_2 C 0.1073(2) 0.2153(3) 0.5036(2) 0.0518(9) Uani 1 1 d . U . . .
H9_2 H 0.041418 0.228695 0.513355 0.062 Uiso 1 1 calc R . . . .
C10_2 C 0.1537(2) 0.2302(2) 0.5499(2) 0.0432(7) Uani 1 1 d . U . . .
C11_2 C 0.1005(2) 0.2629(2) 0.6154(2) 0.0473(8) Uani 1 1 d . U . . .
O12_2 O 0.01544(17) 0.2753(2) 0.63067(19) 0.0641(8) Uani 1 1 d . U . . .
C13_2 C 0.2469(2) 0.26322(19) 0.64689(19) 0.0376(7) Uani 1 1 d . U . . .
O14_2 O 0.28644(15) 0.28093(16) 0.68587(14) 0.0449(5) Uani 1 1 d . U . . .
N15_2 N 0.14983(17) 0.27944(18) 0.65986(17) 0.0407(6) Uani 1 1 d D U . . .
C16_2 C 0.0950(2) 0.3136(2) 0.7256(2) 0.0458(8) Uani 1 1 d D U . . .
H16_2 H 0.028250 0.318541 0.725738 0.055 Uiso 1 1 calc R . . . .
C17_2 C 0.1112(2) 0.2502(3) 0.7944(2) 0.0518(9) Uani 1 1 d D U . . .
H17A_2 H 0.175266 0.247386 0.798521 0.062 Uiso 1 1 calc R . . . .
H17B_2 H 0.068157 0.272418 0.836225 0.062 Uiso 1 1 calc R . . . .
C18_2 C 0.0974(3) 0.1598(3) 0.7974(3) 0.0571(10) Uani 1 1 d D U . . .
H18A_2 H 0.144235 0.135562 0.758130 0.068 Uiso 1 1 calc R . . . .
H18B_2 H 0.035355 0.163203 0.788863 0.068 Uiso 1 1 calc R . . . .
C19_2 C 0.1052(3) 0.0984(3) 0.8687(3) 0.0710(13) Uani 1 1 d D U . . .
H19A_2 H 0.165239 0.098439 0.879201 0.085 Uiso 1 1 calc R . . . .
H19B_2 H 0.055151 0.120142 0.907582 0.085 Uiso 1 1 calc R . . . .
C20_2 C 0.0986(5) 0.0061(4) 0.8694(4) 0.098(2) Uani 1 1 d D U . . .
H20A_2 H 0.040095 0.006584 0.856314 0.118 Uiso 1 1 calc R . . . .
H20B_2 H 0.150607 -0.016520 0.832132 0.118 Uiso 1 1 calc R . . . .
C21_2 C 0.1014(9) -0.0548(6) 0.9416(6) 0.199(7) Uani 1 1 d D U . . .
H21A_2 H 0.148044 -0.042927 0.962142 0.299 Uiso 1 1 calc GR . . . .
H21B_2 H 0.117672 -0.114788 0.934700 0.299 Uiso 1 1 calc GR . . . .
H21C_2 H 0.040402 -0.045975 0.974559 0.299 Uiso 1 1 calc GR . . . .
C22_2 C 0.1092(2) 0.4057(2) 0.7221(2) 0.0529(9) Uani 1 1 d D U . . .
H22A_2 H 0.073187 0.424810 0.767317 0.063 Uiso 1 1 calc R . . . .
H22B_2 H 0.175581 0.404165 0.718949 0.063 Uiso 1 1 calc R . . . .
C23_2 C 0.0801(3) 0.4714(2) 0.6590(2) 0.0563(10) Uani 1 1 d D U . . .
H23A_2 H 0.107883 0.447856 0.614468 0.068 Uiso 1 1 calc R . . B .
H23B_2 H 0.104815 0.524558 0.653385 0.068 Uiso 1 1 calc R . . B .
C24_2 C -0.0262(5) 0.4949(6) 0.6680(6) 0.056(3) Uani 0.599(12) 1 d D U P C 1
H24A_2 H -0.048239 0.447426 0.657783 0.067 Uiso 0.599(12) 1 calc R . P C 1
H24B_2 H -0.055347 0.499697 0.718736 0.067 Uiso 0.599(12) 1 calc R . P C 1
C25_2 C -0.0580(7) 0.5785(7) 0.6195(8) 0.087(3) Uani 0.599(12) 1 d D U P C 1
H25A_2 H -0.051819 0.627673 0.638297 0.104 Uiso 0.599(12) 1 calc R . P C 1
H25B_2 H -0.016836 0.580520 0.570809 0.104 Uiso 0.599(12) 1 calc R . P C 1
C26_2 C -0.1556(8) 0.5891(8) 0.6137(13) 0.206(12) Uani 0.599(12) 1 d D U P C 1
H26A_2 H -0.172060 0.644162 0.581725 0.309 Uiso 0.599(12) 1 calc R . P C 1
H26B_2 H -0.161995 0.541426 0.594011 0.309 Uiso 0.599(12) 1 calc R . P C 1
H26C_2 H -0.197002 0.588612 0.661547 0.309 Uiso 0.599(12) 1 calc R . P C 1
C24B_2 C -0.0190(10) 0.4773(10) 0.6526(11) 0.060(4) Uani 0.401(12) 1 d D U P C
-2
H24C_2 H -0.024022 0.423213 0.640273 0.072 Uiso 0.401(12) 1 calc R . P C -2
H24D_2 H -0.061861 0.482489 0.699821 0.072 Uiso 0.401(12) 1 calc R . P C -2
C25B_2 C -0.0487(14) 0.5525(9) 0.5967(10) 0.081(3) Uani 0.401(12) 1 d D U P C
-2
H25C_2 H -0.116641 0.571570 0.610817 0.097 Uiso 0.401(12) 1 calc R . P C -2
H25D_2 H -0.018690 0.601173 0.595064 0.097 Uiso 0.401(12) 1 calc R . P C -2
C26B_2 C -0.0259(14) 0.5327(10) 0.5287(8) 0.102(6) Uani 0.401(12) 1 d D U P C
-2
H26D_2 H -0.046623 0.583687 0.494255 0.153 Uiso 0.401(12) 1 calc R . P C -2
H26E_2 H 0.041490 0.514945 0.513977 0.153 Uiso 0.401(12) 1 calc R . P C -2
H26F_2 H -0.056476 0.485337 0.529732 0.153 Uiso 0.401(12) 1 calc R . P C -2
C1_3 C 0.43011(18) 0.41692(18) 0.44943(16) 0.0318(6) Uani 1 1 d . U . . .
C2_3 C 0.50106(18) 0.34817(18) 0.46712(16) 0.0308(6) Uani 1 1 d . U . . .
C3_3 C 0.56179(18) 0.30773(18) 0.41050(16) 0.0322(6) Uani 1 1 d . U . . .
H3_3 H 0.613565 0.265040 0.420696 0.039 Uiso 1 1 calc R . . . .
C4_3 C 0.54759(19) 0.32862(18) 0.34219(17) 0.0341(6) Uani 1 1 d . U . . .
C5_3 C 0.4728(2) 0.3942(2) 0.32484(18) 0.0383(6) Uani 1 1 d . U . . .
C6_3 C 0.4134(2) 0.43902(19) 0.37831(17) 0.0357(6) Uani 1 1 d . U . . .
C7_3 C 0.3405(2) 0.5062(2) 0.35940(19) 0.0444(7) Uani 1 1 d . U . . .
C8_3 C 0.3295(3) 0.5261(3) 0.2891(2) 0.0668(13) Uani 1 1 d . U . . .
H8_3 H 0.280666 0.570898 0.276285 0.080 Uiso 1 1 calc R . . . .
C9_3 C 0.3883(4) 0.4821(4) 0.2372(2) 0.0738(15) Uani 1 1 d . U . . .
H9_3 H 0.379161 0.496942 0.189446 0.089 Uiso 1 1 calc R . . . .
C10_3 C 0.4601(3) 0.4168(3) 0.2542(2) 0.0523(9) Uani 1 1 d . U . . .
C11_3 C 0.5267(3) 0.3756(3) 0.1965(2) 0.0570(10) Uani 1 1 d . U . . .
O12_3 O 0.5183(3) 0.3983(3) 0.13452(17) 0.0841(12) Uani 1 1 d . U . . .
C13_3 C 0.6115(2) 0.2828(2) 0.28617(18) 0.0386(7) Uani 1 1 d . U . . .
O14_3 O 0.67299(15) 0.22294(15) 0.30067(13) 0.0442(5) Uani 1 1 d . U . . .
N15_3 N 0.5979(2) 0.31056(18) 0.21607(16) 0.0433(6) Uani 1 1 d D U . . .
C16_3 C 0.6643(3) 0.2697(2) 0.1568(2) 0.0497(8) Uani 1 1 d D U . . .
H16_3 H 0.646293 0.303162 0.111151 0.060 Uiso 1 1 calc R . . . .
C17_3 C 0.6521(3) 0.1778(3) 0.1631(3) 0.0600(10) Uani 1 1 d D U . . .
H17A_3 H 0.663633 0.143394 0.210005 0.072 Uiso 1 1 calc R . . . .
H17B_3 H 0.699496 0.152336 0.124733 0.072 Uiso 1 1 calc R . . . .
C18_3 C 0.5566(3) 0.1700(3) 0.1575(2) 0.0610(10) Uani 1 1 d D U . . .
H18A_3 H 0.545379 0.110722 0.180679 0.073 Uiso 1 1 calc R . . D .
H18B_3 H 0.508948 0.210659 0.184423 0.073 Uiso 1 1 calc R . . D .
C19_3 C 0.545(2) 0.189(3) 0.0806(10) 0.091(6) Uani 0.301(17) 1 d D U P E 1
H19A_3 H 0.591819 0.148148 0.053177 0.109 Uiso 0.301(17) 1 calc R . P E 1
H19B_3 H 0.555033 0.248414 0.056996 0.109 Uiso 0.301(17) 1 calc R . P E 1
C20_3 C 0.447(3) 0.179(3) 0.081(3) 0.145(7) Uani 0.301(17) 1 d D U P E 1
H20A_3 H 0.451990 0.126098 0.063218 0.174 Uiso 0.301(17) 1 calc R . P E 1
H20B_3 H 0.411273 0.170757 0.131864 0.174 Uiso 0.301(17) 1 calc R . P E 1
C21_3 C 0.396(3) 0.253(2) 0.038(3) 0.197(13) Uani 0.301(17) 1 d D U P E 1
H21A_3 H 0.334157 0.241350 0.041499 0.295 Uiso 0.301(17) 1 calc R . P E 1
H21B_3 H 0.389035 0.305685 0.056316 0.295 Uiso 0.301(17) 1 calc R . P E 1
H21C_3 H 0.429836 0.260934 -0.012472 0.295 Uiso 0.301(17) 1 calc R . P E 1
C19B_3 C 0.5314(10) 0.2132(9) 0.0872(6) 0.089(4) Uani 0.699(17) 1 d D U P E 2
H19C_3 H 0.579043 0.189470 0.047994 0.107 Uiso 0.699(17) 1 calc R . P E 2
H19D_3 H 0.532116 0.275763 0.078979 0.107 Uiso 0.699(17) 1 calc R . P E 2
C20B_3 C 0.4374(14) 0.2014(12) 0.0836(12) 0.144(5) Uani 0.699(17) 1 d D U P E 2
H20C_3 H 0.432739 0.139645 0.101556 0.173 Uiso 0.699(17) 1 calc R . P E 2
H20D_3 H 0.433464 0.215888 0.032431 0.173 Uiso 0.699(17) 1 calc R . P E 2
C21B_3 C 0.3578(10) 0.2531(10) 0.1241(14) 0.194(9) Uani 0.699(17) 1 d D U P E 2
H21D_3 H 0.300262 0.241019 0.118469 0.290 Uiso 0.699(17) 1 calc R . P E 2
H21E_3 H 0.359461 0.238193 0.175238 0.290 Uiso 0.699(17) 1 calc R . P E 2
H21F_3 H 0.360189 0.314633 0.105934 0.290 Uiso 0.699(17) 1 calc R . P E 2
C22_3 C 0.7637(3) 0.2800(3) 0.1489(2) 0.0576(10) Uani 1 1 d D U . . .
H22A_3 H 0.762797 0.331365 0.167990 0.069 Uiso 1 1 calc R . . . .
H22B_3 H 0.795278 0.228734 0.178088 0.069 Uiso 1 1 calc R . . . .
C23_3 C 0.8183(3) 0.2903(4) 0.0715(3) 0.0738(13) Uani 1 1 d D U . . .
H23A_3 H 0.788891 0.343834 0.043140 0.089 Uiso 1 1 calc R . . . .
H23B_3 H 0.815146 0.241026 0.051485 0.089 Uiso 1 1 calc R . . . .
C24_3 C 0.9184(4) 0.2946(5) 0.0629(3) 0.0815(16) Uani 1 1 d D U . . .
H24A_3 H 0.921383 0.346679 0.079284 0.098 Uiso 1 1 calc R . . . .
H24B_3 H 0.946142 0.243478 0.094741 0.098 Uiso 1 1 calc R . . . .
C25_3 C 0.9760(5) 0.2974(8) -0.0130(4) 0.138(4) Uani 1 1 d D U . . .
H25A_3 H 0.951212 0.350427 -0.044549 0.166 Uiso 1 1 calc R . . . .
H25B_3 H 0.970680 0.247018 -0.030663 0.166 Uiso 1 1 calc R . . . .
C26_3 C 1.0758(7) 0.2962(14) -0.0179(6) 0.244(10) Uani 1 1 d D U . . .
H26A_3 H 1.083141 0.352418 -0.012202 0.366 Uiso 1 1 calc GR . . . .
H26B_3 H 1.112536 0.284793 -0.064982 0.366 Uiso 1 1 calc GR . . . .
H26C_3 H 1.097212 0.250788 0.020237 0.366 Uiso 1 1 calc GR . . . .
C1_4 C 0.37688(18) 0.46834(18) 0.50135(16) 0.0315(6) Uani 1 1 d . U . . .
C2_4 C 0.39867(18) 0.45351(18) 0.56882(17) 0.0325(6) Uani 1 1 d . U . . .
C3_4 C 0.34685(19) 0.50812(19) 0.61792(17) 0.0349(6) Uani 1 1 d . U . . .
H3_4 H 0.361204 0.498769 0.663619 0.042 Uiso 1 1 calc R . . . .
C4_4 C 0.27694(19) 0.57368(19) 0.60088(17) 0.0344(6) Uani 1 1 d . U . . .
C5_4 C 0.25439(18) 0.59018(19) 0.53299(17) 0.0334(6) Uani 1 1 d . U . . .
C6_4 C 0.30454(18) 0.53754(19) 0.48222(17) 0.0338(6) Uani 1 1 d . U . . .
C7_4 C 0.2829(2) 0.5559(2) 0.41356(19) 0.0398(7) Uani 1 1 d . U . . .
C8_4 C 0.2092(2) 0.6224(2) 0.3996(2) 0.0439(7) Uani 1 1 d . U . . .
H8_4 H 0.192600 0.633665 0.354507 0.053 Uiso 1 1 calc R . . . .
C9_4 C 0.1597(2) 0.6726(2) 0.45047(19) 0.0408(7) Uani 1 1 d . U . . .
H9_4 H 0.109969 0.717539 0.439690 0.049 Uiso 1 1 calc R . . . .
C10_4 C 0.18212(19) 0.65760(19) 0.51649(18) 0.0358(6) Uani 1 1 d . U . . .
C11_4 C 0.1294(2) 0.7119(2) 0.56975(19) 0.0382(7) Uani 1 1 d . U . . .
O12_4 O 0.06415(15) 0.76926(16) 0.55721(16) 0.0485(6) Uani 1 1 d . U . . .
C13_4 C 0.2250(2) 0.62790(19) 0.65512(18) 0.0370(7) Uani 1 1 d . U . . .
O14_4 O 0.24210(17) 0.61373(16) 0.71438(13) 0.0456(5) Uani 1 1 d . U . . .
N15_4 N 0.15612(19) 0.69626(18) 0.63438(16) 0.0413(6) Uani 1 1 d D U . . .
C16_4 C 0.1099(3) 0.7568(3) 0.6850(2) 0.0565(9) Uani 1 1 d D U . . .
H16_4 H 0.147403 0.743411 0.722219 0.068 Uiso 1 1 calc R . . . .
C17_4 C 0.1110(3) 0.8530(3) 0.6485(2) 0.0569(10) Uani 1 1 d D U . . .
H17A_4 H 0.167157 0.856250 0.608872 0.068 Uiso 1 1 calc R . . . .
H17B_4 H 0.056342 0.875498 0.626853 0.068 Uiso 1 1 calc R . . . .
C18_4 C 0.1101(3) 0.9098(3) 0.6974(3) 0.0645(11) Uani 1 1 d D U . . .
H18A_4 H 0.172915 0.900005 0.706666 0.077 Uiso 1 1 calc R . . . .
H18B_4 H 0.066917 0.893259 0.744072 0.077 Uiso 1 1 calc R . . . .
C19_4 C 0.0813(3) 1.0056(3) 0.6681(3) 0.0681(12) Uani 1 1 d D U . . .
H19A_4 H 0.089036 1.037754 0.702226 0.082 Uiso 1 1 calc R . . F .
H19B_4 H 0.126477 1.020790 0.622278 0.082 Uiso 1 1 calc R . . F .
C20_4 C -0.0165(4) 1.0415(4) 0.6535(4) 0.0597(15) Uani 0.668(8) 1 d D U P G 1
H20A_4 H -0.021231 1.103448 0.630474 0.072 Uiso 0.668(8) 1 calc R . P G 1
H20B_4 H -0.027471 1.010102 0.620185 0.072 Uiso 0.668(8) 1 calc R . P G 1
C21_4 C -0.0895(4) 1.0309(5) 0.7238(4) 0.072(2) Uani 0.668(8) 1 d D U P G 1
H21A_4 H -0.151316 1.053848 0.714066 0.107 Uiso 0.668(8) 1 calc R . P G 1
H21B_4 H -0.085126 0.969474 0.746209 0.107 Uiso 0.668(8) 1 calc R . P G 1
H21C_4 H -0.078898 1.062635 0.756477 0.107 Uiso 0.668(8) 1 calc R . P G 1
C20B_4 C -0.0239(8) 1.0122(8) 0.6899(9) 0.0597(15) Uani 0.332(8) 1 d D U P G 2
H20C_4 H -0.043302 0.972399 0.668119 0.072 Uiso 0.332(8) 1 calc R . P G 2
H20D_4 H -0.044830 0.996870 0.742896 0.072 Uiso 0.332(8) 1 calc R . P G 2
C21B_4 C -0.0654(12) 1.1058(9) 0.6622(13) 0.093(6) Uani 0.332(8) 1 d D U P G 2
H21D_4 H -0.133261 1.113107 0.675057 0.140 Uiso 0.332(8) 1 calc R . P G 2
H21E_4 H -0.045562 1.144335 0.684178 0.140 Uiso 0.332(8) 1 calc R . P G 2
H21F_4 H -0.044042 1.119984 0.609766 0.140 Uiso 0.332(8) 1 calc R . P G 2
C22_4 C 0.0150(4) 0.7400(3) 0.7243(3) 0.0727(13) Uani 1 1 d D U . . .
H22A_4 H -0.021179 0.740714 0.689168 0.087 Uiso 1 1 calc R . . H .
H22B_4 H -0.017364 0.786449 0.751568 0.087 Uiso 1 1 calc R . . H .
C23_4 C 0.0202(6) 0.6527(5) 0.7761(5) 0.074(3) Uani 0.733(8) 1 d D U P I 1
H23A_4 H 0.063331 0.649160 0.806868 0.088 Uiso 0.733(8) 1 calc R . P I 1
H23B_4 H 0.045083 0.605880 0.748208 0.088 Uiso 0.733(8) 1 calc R . P I 1
C24_4 C -0.0766(6) 0.6396(5) 0.8245(5) 0.086(3) Uani 0.733(8) 1 d D U P I 1
H24A_4 H -0.101172 0.687361 0.851499 0.103 Uiso 0.733(8) 1 calc R . P I 1
H24B_4 H -0.119189 0.643829 0.793157 0.103 Uiso 0.733(8) 1 calc R . P I 1
C25_4 C -0.0775(8) 0.5519(6) 0.8795(6) 0.114(3) Uani 0.733(8) 1 d D U P I 1
H25A_4 H -0.032905 0.546094 0.909559 0.137 Uiso 0.733(8) 1 calc R . P I 1
H25B_4 H -0.056472 0.503918 0.852683 0.137 Uiso 0.733(8) 1 calc R . P I 1
C26_4 C -0.1707(9) 0.5435(10) 0.9275(8) 0.169(6) Uani 0.733(8) 1 d D U P I 1
H26A_4 H -0.166889 0.487404 0.960621 0.254 Uiso 0.733(8) 1 calc R . P I 1
H26B_4 H -0.191468 0.589957 0.955146 0.254 Uiso 0.733(8) 1 calc R . P I 1
H26C_4 H -0.215051 0.547752 0.898230 0.254 Uiso 0.733(8) 1 calc R . P I 1
C23B_4 C -0.0083(14) 0.6542(13) 0.7606(14) 0.071(5) Uani 0.267(8) 1 d D U P I 2
H23C_4 H 0.021087 0.631145 0.802262 0.085 Uiso 0.267(8) 1 calc R . P I 2
H23D_4 H 0.015798 0.613610 0.726829 0.085 Uiso 0.267(8) 1 calc R . P I 2
C24B_4 C -0.1154(13) 0.6617(13) 0.7869(10) 0.072(5) Uani 0.267(8) 1 d D U P I 2
H24C_4 H -0.140083 0.709199 0.814060 0.086 Uiso 0.267(8) 1 calc R . P I 2
H24D_4 H -0.143386 0.676676 0.744465 0.086 Uiso 0.267(8) 1 calc R . P I 2
C25B_4 C -0.1441(19) 0.5779(16) 0.8349(15) 0.114(3) Uani 0.267(8) 1 d D U P I 2
H25C_4 H -0.131077 0.567967 0.883219 0.137 Uiso 0.267(8) 1 calc R . P I 2
H25D_4 H -0.113607 0.526996 0.812534 0.137 Uiso 0.267(8) 1 calc R . P I 2
C26B_4 C -0.2477(19) 0.600(3) 0.838(2) 0.169(6) Uani 0.267(8) 1 d D U P I 2
H26D_4 H -0.277122 0.551098 0.867487 0.254 Uiso 0.267(8) 1 calc R . P I 2
H26E_4 H -0.275028 0.651375 0.858881 0.254 Uiso 0.267(8) 1 calc R . P I 2
H26F_4 H -0.257750 0.610851 0.788965 0.254 Uiso 0.267(8) 1 calc R . P I 2
C1_5 C 0.54705(19) 0.14060(18) 0.49898(17) 0.0341(6) Uani 1 1 d . U . . .
C2_5 C 0.60177(19) 0.16886(19) 0.53590(17) 0.0358(6) Uani 1 1 d . U . . .
C3_5 C 0.57624(19) 0.24688(19) 0.56516(17) 0.0347(6) Uani 1 1 d . U . . .
C4_5 C 0.51479(18) 0.32461(18) 0.53971(16) 0.0312(6) Uani 1 1 d . U . . .
C5_5 C 0.47095(18) 0.38302(19) 0.58720(17) 0.0332(6) Uani 1 1 d . U . . .
C6_5 C 0.5013(2) 0.3728(2) 0.65152(19) 0.0419(7) Uani 1 1 d . U . . .
H6_5 H 0.469838 0.409592 0.684803 0.050 Uiso 1 1 calc R . . . .
C7_5 C 0.5748(2) 0.3111(2) 0.6659(2) 0.0439(7) Uani 1 1 d . U . . .
H7_5 H 0.599752 0.310498 0.705363 0.053 Uiso 1 1 calc R . . . .
C8_5 C 0.6148(2) 0.2475(2) 0.62263(19) 0.0405(7) Uani 1 1 d . U . . .
C9_5 C 0.6944(2) 0.1854(2) 0.6370(2) 0.0467(8) Uani 1 1 d . U . . .
H9_5 H 0.719631 0.185505 0.676210 0.056 Uiso 1 1 calc R . . . .
C10_5 C 0.7339(2) 0.1262(2) 0.5945(2) 0.0456(8) Uani 1 1 d . U . . .
H10_5 H 0.792585 0.091538 0.598481 0.055 Uiso 1 1 calc R . . . .
C11_5 C 0.6883(2) 0.1157(2) 0.54404(19) 0.0409(7) Uani 1 1 d . U . . .
C12_5 C 0.7285(2) 0.0521(2) 0.5011(2) 0.0433(8) Uani 1 1 d . U . . .
H12_5 H 0.787010 0.017318 0.505670 0.052 Uiso 1 1 calc R . . . .
C13_5 C 0.6848(2) 0.0402(2) 0.4535(2) 0.0417(7) Uani 1 1 d . U . . .
H13_5 H 0.716565 0.002896 0.420677 0.050 Uiso 1 1 calc R . . . .
C14_5 C 0.59216(19) 0.08279(18) 0.45217(18) 0.0356(6) Uani 1 1 d . U . . .
C1_6 C 0.6245(8) 0.4464(7) -0.0394(4) 0.182(6) Uani 1 1 d . U . . .
H1A_6 H 0.575560 0.434193 -0.057078 0.274 Uiso 1 1 calc GR . . . .
H1B_6 H 0.612646 0.507967 -0.037459 0.274 Uiso 1 1 calc GR . . . .
H1C_6 H 0.625241 0.411694 0.008955 0.274 Uiso 1 1 calc GR . . . .
O2_6 O 0.7165(5) 0.4243(4) -0.0892(3) 0.1218(19) Uani 1 1 d . U . . .
C3_6 C 0.7255(4) 0.3540(4) -0.1186(3) 0.0751(14) Uani 1 1 d . U . . .
C4_6 C 0.6544(4) 0.3079(5) -0.1054(3) 0.091(2) Uani 1 1 d . U . . .
H4_6 H 0.596355 0.323175 -0.073818 0.109 Uiso 1 1 calc R . . . .
C5_6 C 0.6704(5) 0.2399(5) -0.1391(4) 0.098(2) Uani 1 1 d . U . . .
H5_6 H 0.622436 0.207784 -0.130824 0.117 Uiso 1 1 calc R . . . .
C6_6 C 0.7526(6) 0.2171(4) -0.1841(4) 0.0951(19) Uani 1 1 d . U . . .
H6_6 H 0.761797 0.169182 -0.206565 0.114 Uiso 1 1 calc R . . . .
C7_6 C 0.8222(4) 0.2627(4) -0.1973(3) 0.0790(15) Uani 1 1 d . U . . .
H7_6 H 0.879647 0.246928 -0.229247 0.095 Uiso 1 1 calc R . . . .
C8_6 C 0.8092(3) 0.3309(4) -0.1644(3) 0.0734(14) Uani 1 1 d . U . . .
H8_6 H 0.857876 0.362331 -0.173123 0.088 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1_1 C2_1 1.409(4) . ?
C1_1 C6_1 1.421(5) . ?
C1_1 C1_2 1.433(4) . ?
C2_1 C3_1 1.419(5) . ?
C2_1 C14_5 1.445(5) . ?
C3_1 H3_1 0.9500 . ?
C3_1 C4_1 1.368(5) . ?
C4_1 C5_1 1.417(5) . ?
C4_1 C13_1 1.482(5) . ?
C5_1 C6_1 1.419(5) . ?
C5_1 C10_1 1.395(5) . ?
C6_1 C7_1 1.422(4) . ?
C7_1 C8_1 1.400(5) . ?
C7_1 C7_2 1.455(5) . ?
C8_1 H8_1 0.9500 . ?
C8_1 C9_1 1.386(6) . ?
C9_1 H9_1 0.9500 . ?
C9_1 C10_1 1.395(5) . ?
C10_1 C11_1 1.486(5) . ?
C11_1 O12_1 1.217(6) . ?
C11_1 N15_1 1.387(6) . ?
C13_1 O14_1 1.218(5) . ?
C13_1 N15_1 1.406(6) . ?
N15_1 C16_1 1.501(9) . ?
N15_1 C16B_1 1.492(11) . ?
C16_1 H16_1 1.0000 . ?
C16_1 C17_1 1.483(12) . ?
C16_1 C22_1 1.523(10) . ?
C17_1 H17A_1 0.9900 . ?
C17_1 H17B_1 0.9900 . ?
C17_1 C18_1 1.429(11) . ?
C18_1 H18A_1 0.9900 . ?
C18_1 H18B_1 0.9900 . ?
C18_1 C19_1 1.483(13) . ?
C19_1 H19A_1 0.9900 . ?
C19_1 H19B_1 0.9900 . ?
C19_1 C20_1 1.466(14) . ?
C20_1 H20A_1 0.9900 . ?
C20_1 H20B_1 0.9900 . ?
C20_1 C21_1 1.533(15) . ?
C21_1 H21A_1 0.9800 . ?
C21_1 H21B_1 0.9800 . ?
C21_1 H21C_1 0.9800 . ?
C22_1 H22A_1 0.9900 . ?
C22_1 H22B_1 0.9900 . ?
C22_1 C23_1 1.507(12) . ?
C23_1 H23A_1 0.9900 . ?
C23_1 H23B_1 0.9900 . ?
C23_1 C24_1 1.538(13) . ?
C24_1 H24A_1 0.9900 . ?
C24_1 H24B_1 0.9900 . ?
C24_1 C25_1 1.521(12) . ?
C25_1 H25A_1 0.9900 . ?
C25_1 H25B_1 0.9900 . ?
C25_1 C26_1 1.511(15) . ?
C26_1 H26A_1 0.9800 . ?
C26_1 H26B_1 0.9800 . ?
C26_1 H26C_1 0.9800 . ?
C16B_1 H16B_1 1.0000 . ?
C16B_1 C17B_1 1.494(12) . ?
C16B_1 C22B_1 1.521(14) . ?
C17B_1 H17C_1 0.9900 . ?
C17B_1 H17D_1 0.9900 . ?
C17B_1 C18B_1 1.404(11) . ?
C18B_1 H18C_1 0.9900 . ?
C18B_1 H18D_1 0.9900 . ?
C18B_1 C19B_1 1.553(14) . ?
C19B_1 H19C_1 0.9900 . ?
C19B_1 H19D_1 0.9900 . ?
C19B_1 C20B_1 1.458(17) . ?
C20B_1 H20C_1 0.9900 . ?
C20B_1 H20D_1 0.9900 . ?
C20B_1 C21B_1 1.54(2) . ?
C21B_1 H21D_1 0.9800 . ?
C21B_1 H21E_1 0.9800 . ?
C21B_1 H21F_1 0.9800 . ?
C22B_1 H22C_1 0.9900 . ?
C22B_1 H22D_1 0.9900 . ?
C22B_1 C23B_1 1.483(14) . ?
C23B_1 H23C_1 0.9900 . ?
C23B_1 H23D_1 0.9900 . ?
C23B_1 C24B_1 1.517(16) . ?
C24B_1 H24C_1 0.9900 . ?
C24B_1 H24D_1 0.9900 . ?
C24B_1 C25B_1 1.487(17) . ?
C25B_1 H25C_1 0.9900 . ?
C25B_1 H25D_1 0.9900 . ?
C25B_1 C26B_1 1.473(18) . ?
C26B_1 H26D_1 0.9800 . ?
C26B_1 H26E_1 0.9800 . ?
C26B_1 H26F_1 0.9800 . ?
C1_2 C2_2 1.415(5) . ?
C1_2 C6_2 1.430(4) . ?
C2_2 C3_2 1.419(4) . ?
C2_2 C1_5 1.456(4) . ?
C3_2 H3_2 0.9500 . ?
C3_2 C4_2 1.369(4) . ?
C4_2 C5_2 1.411(5) . ?
C4_2 C13_2 1.489(4) . ?
C5_2 C6_2 1.416(5) . ?
C5_2 C10_2 1.401(4) . ?
C6_2 C7_2 1.421(5) . ?
C7_2 C8_2 1.401(4) . ?
C8_2 H8_2 0.9500 . ?
C8_2 C9_2 1.379(6) . ?
C9_2 H9_2 0.9500 . ?
C9_2 C10_2 1.387(5) . ?
C10_2 C11_2 1.472(5) . ?
C11_2 O12_2 1.226(4) . ?
C11_2 N15_2 1.402(5) . ?
C13_2 O14_2 1.213(4) . ?
C13_2 N15_2 1.402(4) . ?
N15_2 C16_2 1.492(4) . ?
C16_2 H16_2 1.0000 . ?
C16_2 C17_2 1.524(6) . ?
C16_2 C22_2 1.542(5) . ?
C17_2 H17A_2 0.9900 . ?
C17_2 H17B_2 0.9900 . ?
C17_2 C18_2 1.515(5) . ?
C18_2 H18A_2 0.9900 . ?
C18_2 H18B_2 0.9900 . ?
C18_2 C19_2 1.522(6) . ?
C19_2 H19A_2 0.9900 . ?
C19_2 H19B_2 0.9900 . ?
C19_2 C20_2 1.520(7) . ?
C20_2 H20A_2 0.9900 . ?
C20_2 H20B_2 0.9900 . ?
C20_2 C21_2 1.523(11) . ?
C21_2 H21A_2 0.9800 . ?
C21_2 H21B_2 0.9800 . ?
C21_2 H21C_2 0.9800 . ?
C22_2 H22A_2 0.9900 . ?
C22_2 H22B_2 0.9900 . ?
C22_2 C23_2 1.515(6) . ?
C23_2 H23A_2 0.9900 . ?
C23_2 H23B_2 0.9900 . ?
C23_2 C24_2 1.545(8) . ?
C23_2 C24B_2 1.527(13) . ?
C24_2 H24A_2 0.9900 . ?
C24_2 H24B_2 0.9900 . ?
C24_2 C25_2 1.513(9) . ?
C25_2 H25A_2 0.9900 . ?
C25_2 H25B_2 0.9900 . ?
C25_2 C26_2 1.487(12) . ?
C26_2 H26A_2 0.9800 . ?
C26_2 H26B_2 0.9800 . ?
C26_2 H26C_2 0.9800 . ?
C24B_2 H24C_2 0.9900 . ?
C24B_2 H24D_2 0.9900 . ?
C24B_2 C25B_2 1.499(14) . ?
C25B_2 H25C_2 0.9900 . ?
C25B_2 H25D_2 0.9900 . ?
C25B_2 C26B_2 1.387(17) . ?
C26B_2 H26D_2 0.9800 . ?
C26B_2 H26E_2 0.9800 . ?
C26B_2 H26F_2 0.9800 . ?
C1_3 C2_3 1.407(4) . ?
C1_3 C6_3 1.433(4) . ?
C1_3 C1_4 1.432(4) . ?
C2_3 C3_3 1.429(4) . ?
C2_3 C4_5 1.443(4) . ?
C3_3 H3_3 0.9500 . ?
C3_3 C4_3 1.366(5) . ?
C4_3 C5_3 1.417(4) . ?
C4_3 C13_3 1.482(4) . ?
C5_3 C6_3 1.416(4) . ?
C5_3 C10_3 1.400(5) . ?
C6_3 C7_3 1.420(4) . ?
C7_3 C8_3 1.387(5) . ?
C7_3 C7_4 1.463(5) . ?
C8_3 H8_3 0.9500 . ?
C8_3 C9_3 1.385(6) . ?
C9_3 H9_3 0.9500 . ?
C9_3 C10_3 1.383(5) . ?
C10_3 C11_3 1.483(5) . ?
C11_3 O12_3 1.216(5) . ?
C11_3 N15_3 1.388(5) . ?
C13_3 O14_3 1.218(4) . ?
C13_3 N15_3 1.397(5) . ?
N15_3 C16_3 1.500(4) . ?
C16_3 H16_3 1.0000 . ?
C16_3 C17_3 1.516(5) . ?
C16_3 C22_3 1.522(6) . ?
C17_3 H17A_3 0.9900 . ?
C17_3 H17B_3 0.9900 . ?
C17_3 C18_3 1.524(6) . ?
C18_3 H18A_3 0.9900 . ?
C18_3 H18B_3 0.9900 . ?
C18_3 C19_3 1.516(13) . ?
C18_3 C19B_3 1.495(10) . ?
C19_3 H19A_3 0.9900 . ?
C19_3 H19B_3 0.9900 . ?
C19_3 C20_3 1.529(14) . ?
C20_3 H20A_3 0.9900 . ?
C20_3 H20B_3 0.9900 . ?
C20_3 C21_3 1.485(17) . ?
C21_3 H21A_3 0.9800 . ?
C21_3 H21B_3 0.9800 . ?
C21_3 H21C_3 0.9800 . ?
C19B_3 H19C_3 0.9900 . ?
C19B_3 H19D_3 0.9900 . ?
C19B_3 C20B_3 1.510(12) . ?
C20B_3 H20C_3 0.9900 . ?
C20B_3 H20D_3 0.9900 . ?
C20B_3 C21B_3 1.46(2) . ?
C21B_3 H21D_3 0.9800 . ?
C21B_3 H21E_3 0.9800 . ?
C21B_3 H21F_3 0.9800 . ?
C22_3 H22A_3 0.9900 . ?
C22_3 H22B_3 0.9900 . ?
C22_3 C23_3 1.513(5) . ?
C23_3 H23A_3 0.9900 . ?
C23_3 H23B_3 0.9900 . ?
C23_3 C24_3 1.503(7) . ?
C24_3 H24A_3 0.9900 . ?
C24_3 H24B_3 0.9900 . ?
C24_3 C25_3 1.509(6) . ?
C25_3 H25A_3 0.9900 . ?
C25_3 H25B_3 0.9900 . ?
C25_3 C26_3 1.491(10) . ?
C26_3 H26A_3 0.9800 . ?
C26_3 H26B_3 0.9800 . ?
C26_3 H26C_3 0.9800 . ?
C1_4 C2_4 1.404(4) . ?
C1_4 C6_4 1.432(4) . ?
C2_4 C3_4 1.422(4) . ?
C2_4 C5_5 1.439(4) . ?
C3_4 H3_4 0.9500 . ?
C3_4 C4_4 1.365(4) . ?
C4_4 C5_4 1.415(5) . ?
C4_4 C13_4 1.489(4) . ?
C5_4 C6_4 1.418(4) . ?
C5_4 C10_4 1.402(4) . ?
C6_4 C7_4 1.421(5) . ?
C7_4 C8_4 1.397(4) . ?
C8_4 H8_4 0.9500 . ?
C8_4 C9_4 1.392(5) . ?
C9_4 H9_4 0.9500 . ?
C9_4 C10_4 1.381(5) . ?
C10_4 C11_4 1.478(4) . ?
C11_4 O12_4 1.225(4) . ?
C11_4 N15_4 1.385(5) . ?
C13_4 O14_4 1.218(4) . ?
C13_4 N15_4 1.399(4) . ?
N15_4 C16_4 1.493(4) . ?
C16_4 H16_4 1.0000 . ?
C16_4 C17_4 1.550(6) . ?
C16_4 C22_4 1.494(6) . ?
C17_4 H17A_4 0.9900 . ?
C17_4 H17B_4 0.9900 . ?
C17_4 C18_4 1.483(6) . ?
C18_4 H18A_4 0.9900 . ?
C18_4 H18B_4 0.9900 . ?
C18_4 C19_4 1.522(6) . ?
C19_4 H19A_4 0.9900 . ?
C19_4 H19B_4 0.9900 . ?
C19_4 C20_4 1.543(7) . ?
C19_4 C20B_4 1.526(12) . ?
C20_4 H20A_4 0.9900 . ?
C20_4 H20B_4 0.9900 . ?
C20_4 C21_4 1.521(9) . ?
C21_4 H21A_4 0.9800 . ?
C21_4 H21B_4 0.9800 . ?
C21_4 H21C_4 0.9800 . ?
C20B_4 H20C_4 0.9900 . ?
C20B_4 H20D_4 0.9900 . ?
C20B_4 C21B_4 1.526(14) . ?
C21B_4 H21D_4 0.9800 . ?
C21B_4 H21E_4 0.9800 . ?
C21B_4 H21F_4 0.9800 . ?
C22_4 H22A_4 0.9900 . ?
C22_4 H22B_4 0.9900 . ?
C22_4 C23_4 1.527(8) . ?
C22_4 C23B_4 1.477(16) . ?
C23_4 H23A_4 0.9900 . ?
C23_4 H23B_4 0.9900 . ?
C23_4 C24_4 1.552(9) . ?
C24_4 H24A_4 0.9900 . ?
C24_4 H24B_4 0.9900 . ?
C24_4 C25_4 1.562(10) . ?
C25_4 H25A_4 0.9900 . ?
C25_4 H25B_4 0.9900 . ?
C25_4 C26_4 1.490(11) . ?
C26_4 H26A_4 0.9800 . ?
C26_4 H26B_4 0.9800 . ?
C26_4 H26C_4 0.9800 . ?
C23B_4 H23C_4 0.9900 . ?
C23B_4 H23D_4 0.9900 . ?
C23B_4 C24B_4 1.555(17) . ?
C24B_4 H24C_4 0.9900 . ?
C24B_4 H24D_4 0.9900 . ?
C24B_4 C25B_4 1.534(18) . ?
C25B_4 H25C_4 0.9900 . ?
C25B_4 H25D_4 0.9900 . ?
C25B_4 C26B_4 1.52(2) . ?
C26B_4 H26D_4 0.9800 . ?
C26B_4 H26E_4 0.9800 . ?
C26B_4 H26F_4 0.9800 . ?
C1_5 C2_5 1.450(5) . ?
C1_5 C14_5 1.407(5) . ?
C2_5 C3_5 1.446(5) . ?
C2_5 C11_5 1.421(4) . ?
C3_5 C4_5 1.451(4) . ?
C3_5 C8_5 1.411(5) . ?
C4_5 C5_5 1.421(4) . ?
C5_5 C6_5 1.421(5) . ?
C6_5 H6_5 0.9500 . ?
C6_5 C7_5 1.356(5) . ?
C7_5 H7_5 0.9500 . ?
C7_5 C8_5 1.421(5) . ?
C8_5 C9_5 1.427(4) . ?
C9_5 H9_5 0.9500 . ?
C9_5 C10_5 1.355(6) . ?
C10_5 H10_5 0.9500 . ?
C10_5 C11_5 1.416(5) . ?
C11_5 C12_5 1.416(5) . ?
C12_5 H12_5 0.9500 . ?
C12_5 C13_5 1.358(5) . ?
C13_5 H13_5 0.9500 . ?
C13_5 C14_5 1.422(4) . ?
C1_6 H1A_6 0.9800 . ?
C1_6 H1B_6 0.9800 . ?
C1_6 H1C_6 0.9800 . ?
C1_6 O2_6 1.498(10) . ?
O2_6 C3_6 1.364(8) . ?
C3_6 C4_6 1.390(9) . ?
C3_6 C8_6 1.378(8) . ?
C4_6 H4_6 0.9500 . ?
C4_6 C5_6 1.365(11) . ?
C5_6 H5_6 0.9500 . ?
C5_6 C6_6 1.353(10) . ?
C6_6 H6_6 0.9500 . ?
C6_6 C7_6 1.364(10) . ?
C7_6 H7_6 0.9500 . ?
C7_6 C8_6 1.364(9) . ?
C8_6 H8_6 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
C2_1 C1_1 C6_1 120.8(3) . . ?
C2_1 C1_1 C1_2 119.5(3) . . ?
C6_1 C1_1 C1_2 119.6(3) . . ?
C1_1 C2_1 C3_1 118.7(3) . . ?
C1_1 C2_1 C14_5 120.0(3) . . ?
C3_1 C2_1 C14_5 121.4(3) . . ?
C2_1 C3_1 H3_1 119.3 . . ?
C4_1 C3_1 C2_1 121.4(3) . . ?
C4_1 C3_1 H3_1 119.3 . . ?
C3_1 C4_1 C5_1 120.5(3) . . ?
C3_1 C4_1 C13_1 118.8(3) . . ?
C5_1 C4_1 C13_1 120.7(4) . . ?
C6_1 C5_1 C4_1 119.8(3) . . ?
C10_1 C5_1 C4_1 119.7(3) . . ?
C10_1 C5_1 C6_1 120.5(3) . . ?
C5_1 C6_1 C1_1 118.8(3) . . ?
C5_1 C6_1 C7_1 119.4(3) . . ?
C7_1 C6_1 C1_1 121.7(3) . . ?
C6_1 C7_1 C7_2 118.6(3) . . ?
C8_1 C7_1 C6_1 118.2(3) . . ?
C8_1 C7_1 C7_2 123.1(3) . . ?
C7_1 C8_1 H8_1 119.1 . . ?
C9_1 C8_1 C7_1 121.9(3) . . ?
C9_1 C8_1 H8_1 119.1 . . ?
C8_1 C9_1 H9_1 120.0 . . ?
C8_1 C9_1 C10_1 120.1(4) . . ?
C10_1 C9_1 H9_1 120.0 . . ?
C5_1 C10_1 C11_1 120.5(3) . . ?
C9_1 C10_1 C5_1 119.7(3) . . ?
C9_1 C10_1 C11_1 119.8(4) . . ?
O12_1 C11_1 C10_1 121.8(4) . . ?
O12_1 C11_1 N15_1 120.1(4) . . ?
N15_1 C11_1 C10_1 118.1(4) . . ?
O14_1 C13_1 C4_1 121.6(4) . . ?
O14_1 C13_1 N15_1 121.2(3) . . ?
N15_1 C13_1 C4_1 117.2(3) . . ?
C11_1 N15_1 C13_1 123.5(3) . . ?
C11_1 N15_1 C16_1 115.5(10) . . ?
C11_1 N15_1 C16B_1 123.6(9) . . ?
C13_1 N15_1 C16_1 121.0(10) . . ?
C13_1 N15_1 C16B_1 112.9(9) . . ?
N15_1 C16_1 H16_1 100.6 . . ?
N15_1 C16_1 C17_1 118.7(10) . . ?
N15_1 C16_1 C22_1 113.5(8) . . ?
C17_1 C16_1 H16_1 100.6 . . ?
C22_1 C16_1 H16_1 100.6 . . ?
C22_1 C16_1 C17_1 117.8(11) . . ?
C16_1 C17_1 H17A_1 105.5 . . ?
C16_1 C17_1 H17B_1 105.5 . . ?
H17A_1 C17_1 H17B_1 106.0 . . ?
C18_1 C17_1 C16_1 127.4(13) . . ?
C18_1 C17_1 H17A_1 105.5 . . ?
C18_1 C17_1 H17B_1 105.5 . . ?
C17_1 C18_1 H18A_1 106.8 . . ?
C17_1 C18_1 H18B_1 106.8 . . ?
C17_1 C18_1 C19_1 121.9(13) . . ?
H18A_1 C18_1 H18B_1 106.7 . . ?
C19_1 C18_1 H18A_1 106.8 . . ?
C19_1 C18_1 H18B_1 106.8 . . ?
C18_1 C19_1 H19A_1 107.8 . . ?
C18_1 C19_1 H19B_1 107.8 . . ?
H19A_1 C19_1 H19B_1 107.1 . . ?
C20_1 C19_1 C18_1 118.2(13) . . ?
C20_1 C19_1 H19A_1 107.8 . . ?
C20_1 C19_1 H19B_1 107.8 . . ?
C19_1 C20_1 H20A_1 108.3 . . ?
C19_1 C20_1 H20B_1 108.3 . . ?
C19_1 C20_1 C21_1 116.1(17) . . ?
H20A_1 C20_1 H20B_1 107.4 . . ?
C21_1 C20_1 H20A_1 108.3 . . ?
C21_1 C20_1 H20B_1 108.3 . . ?
C20_1 C21_1 H21A_1 109.5 . . ?
C20_1 C21_1 H21B_1 109.5 . . ?
C20_1 C21_1 H21C_1 109.5 . . ?
H21A_1 C21_1 H21B_1 109.5 . . ?
H21A_1 C21_1 H21C_1 109.5 . . ?
H21B_1 C21_1 H21C_1 109.5 . . ?
C16_1 C22_1 H22A_1 108.0 . . ?
C16_1 C22_1 H22B_1 108.0 . . ?
H22A_1 C22_1 H22B_1 107.2 . . ?
C23_1 C22_1 C16_1 117.2(10) . . ?
C23_1 C22_1 H22A_1 108.0 . . ?
C23_1 C22_1 H22B_1 108.0 . . ?
C22_1 C23_1 H23A_1 109.1 . . ?
C22_1 C23_1 H23B_1 109.1 . . ?
C22_1 C23_1 C24_1 112.4(12) . . ?
H23A_1 C23_1 H23B_1 107.9 . . ?
C24_1 C23_1 H23A_1 109.1 . . ?
C24_1 C23_1 H23B_1 109.1 . . ?
C23_1 C24_1 H24A_1 108.7 . . ?
C23_1 C24_1 H24B_1 108.7 . . ?
H24A_1 C24_1 H24B_1 107.6 . . ?
C25_1 C24_1 C23_1 114.1(12) . . ?
C25_1 C24_1 H24A_1 108.7 . . ?
C25_1 C24_1 H24B_1 108.7 . . ?
C24_1 C25_1 H25A_1 111.3 . . ?
C24_1 C25_1 H25B_1 111.3 . . ?
C24_1 C25_1 C26_1 102.5(13) . . ?
H25A_1 C25_1 H25B_1 109.2 . . ?
C26_1 C25_1 H25A_1 111.3 . . ?
C26_1 C25_1 H25B_1 111.3 . . ?
C25_1 C26_1 H26A_1 109.5 . . ?
C25_1 C26_1 H26B_1 109.5 . . ?
C25_1 C26_1 H26C_1 109.5 . . ?
H26A_1 C26_1 H26B_1 109.5 . . ?
H26A_1 C26_1 H26C_1 109.5 . . ?
H26B_1 C26_1 H26C_1 109.5 . . ?
N15_1 C16B_1 H16B_1 105.6 . . ?
C17B_1 C16B_1 N15_1 106.3(8) . . ?
C17B_1 C16B_1 H16B_1 105.6 . . ?
C17B_1 C16B_1 C22B_1 122.0(12) . . ?
C22B_1 C16B_1 N15_1 110.5(10) . . ?
C22B_1 C16B_1 H16B_1 105.6 . . ?
C16B_1 C17B_1 H17C_1 107.1 . . ?
C16B_1 C17B_1 H17D_1 107.1 . . ?
C16B_1 C17B_1 C18B_1 121.0(10) . . ?
H17C_1 C17B_1 H17D_1 106.8 . . ?
C18B_1 C17B_1 H17C_1 107.1 . . ?
C18B_1 C17B_1 H17D_1 107.1 . . ?
C17B_1 C18B_1 H18C_1 107.1 . . ?
C17B_1 C18B_1 H18D_1 107.1 . . ?
C17B_1 C18B_1 C19B_1 120.8(10) . . ?
H18C_1 C18B_1 H18D_1 106.8 . . ?
C19B_1 C18B_1 H18C_1 107.1 . . ?
C19B_1 C18B_1 H18D_1 107.1 . . ?
C18B_1 C19B_1 H19C_1 106.3 . . ?
C18B_1 C19B_1 H19D_1 106.3 . . ?
H19C_1 C19B_1 H19D_1 106.4 . . ?
C20B_1 C19B_1 C18B_1 124.0(14) . . ?
C20B_1 C19B_1 H19C_1 106.3 . . ?
C20B_1 C19B_1 H19D_1 106.3 . . ?
C19B_1 C20B_1 H20C_1 108.8 . . ?
C19B_1 C20B_1 H20D_1 108.8 . . ?
C19B_1 C20B_1 C21B_1 113.8(17) . . ?
H20C_1 C20B_1 H20D_1 107.7 . . ?
C21B_1 C20B_1 H20C_1 108.8 . . ?
C21B_1 C20B_1 H20D_1 108.8 . . ?
C20B_1 C21B_1 H21D_1 109.5 . . ?
C20B_1 C21B_1 H21E_1 109.5 . . ?
C20B_1 C21B_1 H21F_1 109.5 . . ?
H21D_1 C21B_1 H21E_1 109.5 . . ?
H21D_1 C21B_1 H21F_1 109.5 . . ?
H21E_1 C21B_1 H21F_1 109.5 . . ?
C16B_1 C22B_1 H22C_1 108.7 . . ?
C16B_1 C22B_1 H22D_1 108.7 . . ?
C16B_1 C22B_1 C23B_1 114.3(11) . . ?
H22C_1 C22B_1 H22D_1 107.6 . . ?
C23B_1 C22B_1 H22C_1 108.7 . . ?
C23B_1 C22B_1 H22D_1 108.7 . . ?
C22B_1 C23B_1 H23C_1 108.7 . . ?
C22B_1 C23B_1 H23D_1 108.7 . . ?
C22B_1 C23B_1 C24B_1 114.1(16) . . ?
H23C_1 C23B_1 H23D_1 107.6 . . ?
C24B_1 C23B_1 H23C_1 108.7 . . ?
C24B_1 C23B_1 H23D_1 108.7 . . ?
C23B_1 C24B_1 H24C_1 108.1 . . ?
C23B_1 C24B_1 H24D_1 108.1 . . ?
H24C_1 C24B_1 H24D_1 107.3 . . ?
C25B_1 C24B_1 C23B_1 116.9(15) . . ?
C25B_1 C24B_1 H24C_1 108.1 . . ?
C25B_1 C24B_1 H24D_1 108.1 . . ?
C24B_1 C25B_1 H25C_1 110.0 . . ?
C24B_1 C25B_1 H25D_1 110.0 . . ?
C24B_1 C25B_1 C26B_1 108.7(16) . . ?
H25C_1 C25B_1 H25D_1 108.3 . . ?
C26B_1 C25B_1 H25C_1 110.0 . . ?
C26B_1 C25B_1 H25D_1 110.0 . . ?
C25B_1 C26B_1 H26D_1 109.5 . . ?
C25B_1 C26B_1 H26E_1 109.5 . . ?
C25B_1 C26B_1 H26F_1 109.5 . . ?
H26D_1 C26B_1 H26E_1 109.5 . . ?
H26D_1 C26B_1 H26F_1 109.5 . . ?
H26E_1 C26B_1 H26F_1 109.5 . . ?
C1_1 C1_2 C6_2 119.0(3) . . ?
C2_2 C1_2 C1_1 120.6(3) . . ?
C2_2 C1_2 C6_2 120.3(3) . . ?
C1_2 C2_2 C3_2 118.3(2) . . ?
C1_2 C2_2 C1_5 119.5(3) . . ?
C3_2 C2_2 C1_5 121.9(3) . . ?
C2_2 C3_2 H3_2 119.2 . . ?
C4_2 C3_2 C2_2 121.5(3) . . ?
C4_2 C3_2 H3_2 119.2 . . ?
C3_2 C4_2 C5_2 120.8(3) . . ?
C3_2 C4_2 C13_2 118.5(3) . . ?
C5_2 C4_2 C13_2 120.7(3) . . ?
C6_2 C5_2 C4_2 119.7(3) . . ?
C10_2 C5_2 C4_2 120.0(3) . . ?
C10_2 C5_2 C6_2 120.1(3) . . ?
C5_2 C6_2 C1_2 119.0(3) . . ?
C5_2 C6_2 C7_2 119.4(3) . . ?
C7_2 C6_2 C1_2 121.5(3) . . ?
C6_2 C7_2 C7_1 119.2(3) . . ?
C8_2 C7_2 C7_1 122.1(3) . . ?
C8_2 C7_2 C6_2 118.6(3) . . ?
C7_2 C8_2 H8_2 119.3 . . ?
C9_2 C8_2 C7_2 121.4(3) . . ?
C9_2 C8_2 H8_2 119.3 . . ?
C8_2 C9_2 H9_2 119.6 . . ?
C8_2 C9_2 C10_2 120.7(3) . . ?
C10_2 C9_2 H9_2 119.6 . . ?
C5_2 C10_2 C11_2 120.5(3) . . ?
C9_2 C10_2 C5_2 119.7(3) . . ?
C9_2 C10_2 C11_2 119.8(3) . . ?
O12_2 C11_2 C10_2 120.9(4) . . ?
O12_2 C11_2 N15_2 120.9(3) . . ?
N15_2 C11_2 C10_2 118.1(3) . . ?
O14_2 C13_2 C4_2 122.1(3) . . ?
O14_2 C13_2 N15_2 121.1(3) . . ?
N15_2 C13_2 C4_2 116.8(3) . . ?
C11_2 N15_2 C16_2 117.6(3) . . ?
C13_2 N15_2 C11_2 123.6(3) . . ?
C13_2 N15_2 C16_2 118.8(3) . . ?
N15_2 C16_2 H16_2 106.2 . . ?
N15_2 C16_2 C17_2 111.8(3) . . ?
N15_2 C16_2 C22_2 111.7(3) . . ?
C17_2 C16_2 H16_2 106.2 . . ?
C17_2 C16_2 C22_2 113.9(3) . . ?
C22_2 C16_2 H16_2 106.2 . . ?
C16_2 C17_2 H17A_2 108.8 . . ?
C16_2 C17_2 H17B_2 108.8 . . ?
H17A_2 C17_2 H17B_2 107.7 . . ?
C18_2 C17_2 C16_2 113.7(3) . . ?
C18_2 C17_2 H17A_2 108.8 . . ?
C18_2 C17_2 H17B_2 108.8 . . ?
C17_2 C18_2 H18A_2 108.8 . . ?
C17_2 C18_2 H18B_2 108.8 . . ?
C17_2 C18_2 C19_2 113.7(4) . . ?
H18A_2 C18_2 H18B_2 107.7 . . ?
C19_2 C18_2 H18A_2 108.8 . . ?
C19_2 C18_2 H18B_2 108.8 . . ?
C18_2 C19_2 H19A_2 108.9 . . ?
C18_2 C19_2 H19B_2 108.9 . . ?
H19A_2 C19_2 H19B_2 107.7 . . ?
C20_2 C19_2 C18_2 113.4(5) . . ?
C20_2 C19_2 H19A_2 108.9 . . ?
C20_2 C19_2 H19B_2 108.9 . . ?
C19_2 C20_2 H20A_2 108.8 . . ?
C19_2 C20_2 H20B_2 108.8 . . ?
H20A_2 C20_2 H20B_2 107.7 . . ?
C21_2 C20_2 C19_2 113.9(7) . . ?
C21_2 C20_2 H20A_2 108.8 . . ?
C21_2 C20_2 H20B_2 108.8 . . ?
C20_2 C21_2 H21A_2 109.5 . . ?
C20_2 C21_2 H21B_2 109.5 . . ?
C20_2 C21_2 H21C_2 109.5 . . ?
H21A_2 C21_2 H21B_2 109.5 . . ?
H21A_2 C21_2 H21C_2 109.5 . . ?
H21B_2 C21_2 H21C_2 109.5 . . ?
C16_2 C22_2 H22A_2 108.8 . . ?
C16_2 C22_2 H22B_2 108.8 . . ?
H22A_2 C22_2 H22B_2 107.7 . . ?
C23_2 C22_2 C16_2 113.8(3) . . ?
C23_2 C22_2 H22A_2 108.8 . . ?
C23_2 C22_2 H22B_2 108.8 . . ?
C22_2 C23_2 H23A_2 109.0 . . ?
C22_2 C23_2 H23B_2 109.0 . . ?
C22_2 C23_2 C24_2 113.0(5) . . ?
C22_2 C23_2 C24B_2 115.6(7) . . ?
H23A_2 C23_2 H23B_2 107.8 . . ?
C24_2 C23_2 H23A_2 109.0 . . ?
C24_2 C23_2 H23B_2 109.0 . . ?
C23_2 C24_2 H24A_2 108.8 . . ?
C23_2 C24_2 H24B_2 108.8 . . ?
H24A_2 C24_2 H24B_2 107.7 . . ?
C25_2 C24_2 C23_2 113.7(7) . . ?
C25_2 C24_2 H24A_2 108.8 . . ?
C25_2 C24_2 H24B_2 108.8 . . ?
C24_2 C25_2 H25A_2 108.9 . . ?
C24_2 C25_2 H25B_2 108.9 . . ?
H25A_2 C25_2 H25B_2 107.7 . . ?
C26_2 C25_2 C24_2 113.3(8) . . ?
C26_2 C25_2 H25A_2 108.9 . . ?
C26_2 C25_2 H25B_2 108.9 . . ?
C25_2 C26_2 H26A_2 109.5 . . ?
C25_2 C26_2 H26B_2 109.5 . . ?
C25_2 C26_2 H26C_2 109.5 . . ?
H26A_2 C26_2 H26B_2 109.5 . . ?
H26A_2 C26_2 H26C_2 109.5 . . ?
H26B_2 C26_2 H26C_2 109.5 . . ?
C23_2 C24B_2 H24C_2 109.0 . . ?
C23_2 C24B_2 H24D_2 109.0 . . ?
H24C_2 C24B_2 H24D_2 107.8 . . ?
C25B_2 C24B_2 C23_2 113.0(13) . . ?
C25B_2 C24B_2 H24C_2 109.0 . . ?
C25B_2 C24B_2 H24D_2 109.0 . . ?
C24B_2 C25B_2 H25C_2 109.1 . . ?
C24B_2 C25B_2 H25D_2 109.1 . . ?
H25C_2 C25B_2 H25D_2 107.8 . . ?
C26B_2 C25B_2 C24B_2 112.6(13) . . ?
C26B_2 C25B_2 H25C_2 109.1 . . ?
C26B_2 C25B_2 H25D_2 109.1 . . ?
C25B_2 C26B_2 H26D_2 109.5 . . ?
C25B_2 C26B_2 H26E_2 109.5 . . ?
C25B_2 C26B_2 H26F_2 109.5 . . ?
H26D_2 C26B_2 H26E_2 109.5 . . ?
H26D_2 C26B_2 H26F_2 109.5 . . ?
H26E_2 C26B_2 H26F_2 109.5 . . ?
C2_3 C1_3 C6_3 120.5(3) . . ?
C2_3 C1_3 C1_4 120.2(3) . . ?
C1_4 C1_3 C6_3 119.2(3) . . ?
C1_3 C2_3 C3_3 118.1(3) . . ?
C1_3 C2_3 C4_5 119.8(3) . . ?
C3_3 C2_3 C4_5 122.0(3) . . ?
C2_3 C3_3 H3_3 119.0 . . ?
C4_3 C3_3 C2_3 122.0(3) . . ?
C4_3 C3_3 H3_3 119.0 . . ?
C3_3 C4_3 C5_3 120.2(3) . . ?
C3_3 C4_3 C13_3 119.5(3) . . ?
C5_3 C4_3 C13_3 120.2(3) . . ?
C4_3 C5_3 C6_3 119.8(3) . . ?
C10_3 C5_3 C4_3 119.9(3) . . ?
C10_3 C5_3 C6_3 120.2(3) . . ?
C5_3 C6_3 C1_3 119.1(3) . . ?
C5_3 C6_3 C7_3 119.0(3) . . ?
C7_3 C6_3 C1_3 121.8(3) . . ?
C6_3 C7_3 C7_4 118.9(3) . . ?
C8_3 C7_3 C6_3 119.1(3) . . ?
C8_3 C7_3 C7_4 121.9(3) . . ?
C7_3 C8_3 H8_3 119.3 . . ?
C9_3 C8_3 C7_3 121.4(3) . . ?
C9_3 C8_3 H8_3 119.3 . . ?
C8_3 C9_3 H9_3 119.7 . . ?
C8_3 C9_3 C10_3 120.6(4) . . ?
C10_3 C9_3 H9_3 119.7 . . ?
C5_3 C10_3 C11_3 120.6(3) . . ?
C9_3 C10_3 C5_3 119.7(3) . . ?
C9_3 C10_3 C11_3 119.5(4) . . ?
O12_3 C11_3 C10_3 120.7(4) . . ?
O12_3 C11_3 N15_3 121.8(4) . . ?
N15_3 C11_3 C10_3 117.5(3) . . ?
O14_3 C13_3 C4_3 121.4(3) . . ?
O14_3 C13_3 N15_3 121.3(3) . . ?
N15_3 C13_3 C4_3 117.3(3) . . ?
C11_3 N15_3 C13_3 124.2(3) . . ?
C11_3 N15_3 C16_3 116.6(3) . . ?
C13_3 N15_3 C16_3 119.1(3) . . ?
N15_3 C16_3 H16_3 105.9 . . ?
N15_3 C16_3 C17_3 111.4(3) . . ?
N15_3 C16_3 C22_3 112.2(3) . . ?
C17_3 C16_3 H16_3 105.9 . . ?
C17_3 C16_3 C22_3 114.7(3) . . ?
C22_3 C16_3 H16_3 105.9 . . ?
C16_3 C17_3 H17A_3 108.7 . . ?
C16_3 C17_3 H17B_3 108.7 . . ?
C16_3 C17_3 C18_3 114.3(3) . . ?
H17A_3 C17_3 H17B_3 107.6 . . ?
C18_3 C17_3 H17A_3 108.7 . . ?
C18_3 C17_3 H17B_3 108.7 . . ?
C17_3 C18_3 H18A_3 108.9 . . ?
C17_3 C18_3 H18B_3 108.9 . . ?
H18A_3 C18_3 H18B_3 107.7 . . ?
C19_3 C18_3 C17_3 113.4(13) . . ?
C19_3 C18_3 H18A_3 108.9 . . ?
C19_3 C18_3 H18B_3 108.9 . . ?
C19B_3 C18_3 C17_3 115.3(6) . . ?
C18_3 C19_3 H19A_3 109.9 . . ?
C18_3 C19_3 H19B_3 109.9 . . ?
C18_3 C19_3 C20_3 109.0(18) . . ?
H19A_3 C19_3 H19B_3 108.3 . . ?
C20_3 C19_3 H19A_3 109.9 . . ?
C20_3 C19_3 H19B_3 109.9 . . ?
C19_3 C20_3 H20A_3 108.5 . . ?
C19_3 C20_3 H20B_3 108.5 . . ?
H20A_3 C20_3 H20B_3 107.5 . . ?
C21_3 C20_3 C19_3 115(2) . . ?
C21_3 C20_3 H20A_3 108.5 . . ?
C21_3 C20_3 H20B_3 108.5 . . ?
C20_3 C21_3 H21A_3 109.5 . . ?
C20_3 C21_3 H21B_3 109.5 . . ?
C20_3 C21_3 H21C_3 109.5 . . ?
H21A_3 C21_3 H21B_3 109.5 . . ?
H21A_3 C21_3 H21C_3 109.5 . . ?
H21B_3 C21_3 H21C_3 109.5 . . ?
C18_3 C19B_3 H19C_3 108.9 . . ?
C18_3 C19B_3 H19D_3 108.9 . . ?
C18_3 C19B_3 C20B_3 113.3(9) . . ?
H19C_3 C19B_3 H19D_3 107.7 . . ?
C20B_3 C19B_3 H19C_3 108.9 . . ?
C20B_3 C19B_3 H19D_3 108.9 . . ?
C19B_3 C20B_3 H20C_3 108.4 . . ?
C19B_3 C20B_3 H20D_3 108.4 . . ?
C19B_3 C20B_3 C21B_3 115.6(13) . . ?
H20C_3 C20B_3 H20D_3 107.4 . . ?
C21B_3 C20B_3 H20C_3 108.4 . . ?
C21B_3 C20B_3 H20D_3 108.4 . . ?
C20B_3 C21B_3 H21D_3 109.5 . . ?
C20B_3 C21B_3 H21E_3 109.5 . . ?
C20B_3 C21B_3 H21F_3 109.5 . . ?
H21D_3 C21B_3 H21E_3 109.5 . . ?
H21D_3 C21B_3 H21F_3 109.5 . . ?
H21E_3 C21B_3 H21F_3 109.5 . . ?
C16_3 C22_3 H22A_3 109.1 . . ?
C16_3 C22_3 H22B_3 109.1 . . ?
H22A_3 C22_3 H22B_3 107.8 . . ?
C23_3 C22_3 C16_3 112.6(4) . . ?
C23_3 C22_3 H22A_3 109.1 . . ?
C23_3 C22_3 H22B_3 109.1 . . ?
C22_3 C23_3 H23A_3 108.9 . . ?
C22_3 C23_3 H23B_3 108.9 . . ?
C22_3 C23_3 C24_3 113.5(4) . . ?
H23A_3 C23_3 H23B_3 107.7 . . ?
C24_3 C23_3 H23A_3 108.9 . . ?
C24_3 C23_3 H23B_3 108.9 . . ?
C23_3 C24_3 H24A_3 108.7 . . ?
C23_3 C24_3 H24B_3 108.7 . . ?
H24A_3 C24_3 H24B_3 107.6 . . ?
C25_3 C24_3 C23_3 114.4(5) . . ?
C25_3 C24_3 H24A_3 108.7 . . ?
C25_3 C24_3 H24B_3 108.7 . . ?
C24_3 C25_3 H25A_3 109.1 . . ?
C24_3 C25_3 H25B_3 109.1 . . ?
C24_3 C25_3 C26_3 112.3(6) . . ?
H25A_3 C25_3 H25B_3 107.9 . . ?
C26_3 C25_3 H25A_3 109.1 . . ?
C26_3 C25_3 H25B_3 109.1 . . ?
C25_3 C26_3 H26A_3 109.5 . . ?
C25_3 C26_3 H26B_3 109.5 . . ?
C25_3 C26_3 H26C_3 109.5 . . ?
H26A_3 C26_3 H26B_3 109.5 . . ?
H26A_3 C26_3 H26C_3 109.5 . . ?
H26B_3 C26_3 H26C_3 109.5 . . ?
C1_3 C1_4 C6_4 119.2(3) . . ?
C2_4 C1_4 C1_3 120.1(3) . . ?
C2_4 C1_4 C6_4 120.7(3) . . ?
C1_4 C2_4 C3_4 118.6(3) . . ?
C1_4 C2_4 C5_5 119.7(3) . . ?
C3_4 C2_4 C5_5 121.7(3) . . ?
C2_4 C3_4 H3_4 119.3 . . ?
C4_4 C3_4 C2_4 121.5(3) . . ?
C4_4 C3_4 H3_4 119.3 . . ?
C3_4 C4_4 C5_4 120.8(3) . . ?
C3_4 C4_4 C13_4 118.7(3) . . ?
C5_4 C4_4 C13_4 120.5(3) . . ?
C6_4 C5_4 C4_4 119.6(3) . . ?
C10_4 C5_4 C4_4 120.1(3) . . ?
C10_4 C5_4 C6_4 120.3(3) . . ?
C5_4 C6_4 C1_4 118.8(3) . . ?
C5_4 C6_4 C7_4 119.2(3) . . ?
C7_4 C6_4 C1_4 122.0(3) . . ?
C6_4 C7_4 C7_3 118.7(3) . . ?
C8_4 C7_4 C7_3 122.5(3) . . ?
C8_4 C7_4 C6_4 118.8(3) . . ?
C7_4 C8_4 H8_4 119.4 . . ?
C9_4 C8_4 C7_4 121.2(3) . . ?
C9_4 C8_4 H8_4 119.4 . . ?
C8_4 C9_4 H9_4 119.6 . . ?
C8_4 C9_4 C10_4 120.7(3) . . ?
C10_4 C9_4 H9_4 119.6 . . ?
C5_4 C10_4 C11_4 120.2(3) . . ?
C9_4 C10_4 C5_4 119.7(3) . . ?
C9_4 C10_4 C11_4 120.1(3) . . ?
O12_4 C11_4 C10_4 121.1(3) . . ?
O12_4 C11_4 N15_4 120.8(3) . . ?
N15_4 C11_4 C10_4 118.1(3) . . ?
O14_4 C13_4 C4_4 121.5(3) . . ?
O14_4 C13_4 N15_4 121.8(3) . . ?
N15_4 C13_4 C4_4 116.7(3) . . ?
C11_4 N15_4 C13_4 124.2(3) . . ?
C11_4 N15_4 C16_4 118.2(3) . . ?
C13_4 N15_4 C16_4 117.5(3) . . ?
N15_4 C16_4 H16_4 106.3 . . ?
N15_4 C16_4 C17_4 113.0(3) . . ?
N15_4 C16_4 C22_4 111.4(3) . . ?
C17_4 C16_4 H16_4 106.3 . . ?
C22_4 C16_4 H16_4 106.3 . . ?
C22_4 C16_4 C17_4 112.9(4) . . ?
C16_4 C17_4 H17A_4 108.6 . . ?
C16_4 C17_4 H17B_4 108.6 . . ?
H17A_4 C17_4 H17B_4 107.6 . . ?
C18_4 C17_4 C16_4 114.7(4) . . ?
C18_4 C17_4 H17A_4 108.6 . . ?
C18_4 C17_4 H17B_4 108.6 . . ?
C17_4 C18_4 H18A_4 108.8 . . ?
C17_4 C18_4 H18B_4 108.8 . . ?
C17_4 C18_4 C19_4 113.7(4) . . ?
H18A_4 C18_4 H18B_4 107.7 . . ?
C19_4 C18_4 H18A_4 108.8 . . ?
C19_4 C18_4 H18B_4 108.8 . . ?
C18_4 C19_4 H19A_4 107.2 . . ?
C18_4 C19_4 H19B_4 107.2 . . ?
C18_4 C19_4 C20B_4 99.3(6) . . ?
H19A_4 C19_4 H19B_4 106.8 . . ?
C20_4 C19_4 C18_4 120.6(4) . . ?
C20_4 C19_4 H19A_4 107.2 . . ?
C20_4 C19_4 H19B_4 107.2 . . ?
C19_4 C20_4 H20A_4 109.7 . . ?
C19_4 C20_4 H20B_4 109.7 . . ?
H20A_4 C20_4 H20B_4 108.2 . . ?
C21_4 C20_4 C19_4 110.0(6) . . ?
C21_4 C20_4 H20A_4 109.7 . . ?
C21_4 C20_4 H20B_4 109.7 . . ?
C20_4 C21_4 H21A_4 109.5 . . ?
C20_4 C21_4 H21B_4 109.5 . . ?
C20_4 C21_4 H21C_4 109.5 . . ?
H21A_4 C21_4 H21B_4 109.5 . . ?
H21A_4 C21_4 H21C_4 109.5 . . ?
H21B_4 C21_4 H21C_4 109.5 . . ?
C19_4 C20B_4 H20C_4 110.4 . . ?
C19_4 C20B_4 H20D_4 110.4 . . ?
H20C_4 C20B_4 H20D_4 108.6 . . ?
C21B_4 C20B_4 C19_4 106.6(11) . . ?
C21B_4 C20B_4 H20C_4 110.4 . . ?
C21B_4 C20B_4 H20D_4 110.4 . . ?
C20B_4 C21B_4 H21D_4 109.5 . . ?
C20B_4 C21B_4 H21E_4 109.5 . . ?
C20B_4 C21B_4 H21F_4 109.5 . . ?
H21D_4 C21B_4 H21E_4 109.5 . . ?
H21D_4 C21B_4 H21F_4 109.5 . . ?
H21E_4 C21B_4 H21F_4 109.5 . . ?
C16_4 C22_4 H22A_4 109.5 . . ?
C16_4 C22_4 H22B_4 109.5 . . ?
C16_4 C22_4 C23_4 110.9(5) . . ?
C16_4 C22_4 C23B_4 125.2(10) . . ?
H22A_4 C22_4 H22B_4 108.1 . . ?
C23_4 C22_4 H22A_4 109.5 . . ?
C23_4 C22_4 H22B_4 109.5 . . ?
C22_4 C23_4 H23A_4 109.3 . . ?
C22_4 C23_4 H23B_4 109.3 . . ?
C22_4 C23_4 C24_4 111.5(6) . . ?
H23A_4 C23_4 H23B_4 108.0 . . ?
C24_4 C23_4 H23A_4 109.3 . . ?
C24_4 C23_4 H23B_4 109.3 . . ?
C23_4 C24_4 H24A_4 108.6 . . ?
C23_4 C24_4 H24B_4 108.6 . . ?
H24A_4 C24_4 H24B_4 107.5 . . ?
C25_4 C24_4 C23_4 114.8(7) . . ?
C25_4 C24_4 H24A_4 108.6 . . ?
C25_4 C24_4 H24B_4 108.6 . . ?
C24_4 C25_4 H25A_4 108.9 . . ?
C24_4 C25_4 H25B_4 108.9 . . ?
C24_4 C25_4 C26_4 113.3(10) . . ?
H25A_4 C25_4 H25B_4 107.7 . . ?
C26_4 C25_4 H25A_4 108.9 . . ?
C26_4 C25_4 H25B_4 108.9 . . ?
C25_4 C26_4 H26A_4 109.5 . . ?
C25_4 C26_4 H26B_4 109.5 . . ?
C25_4 C26_4 H26C_4 109.5 . . ?
H26A_4 C26_4 H26B_4 109.5 . . ?
H26A_4 C26_4 H26C_4 109.5 . . ?
H26B_4 C26_4 H26C_4 109.5 . . ?
C22_4 C23B_4 H23C_4 109.7 . . ?
C22_4 C23B_4 H23D_4 109.7 . . ?
C22_4 C23B_4 C24B_4 109.8(15) . . ?
H23C_4 C23B_4 H23D_4 108.2 . . ?
C24B_4 C23B_4 H23C_4 109.7 . . ?
C24B_4 C23B_4 H23D_4 109.7 . . ?
C23B_4 C24B_4 H24C_4 109.1 . . ?
C23B_4 C24B_4 H24D_4 109.1 . . ?
H24C_4 C24B_4 H24D_4 107.8 . . ?
C25B_4 C24B_4 C23B_4 112.6(16) . . ?
C25B_4 C24B_4 H24C_4 109.1 . . ?
C25B_4 C24B_4 H24D_4 109.1 . . ?
C24B_4 C25B_4 H25C_4 111.9 . . ?
C24B_4 C25B_4 H25D_4 111.9 . . ?
C24B_4 C25B_4 C26B_4 99.4(19) . . ?
H25C_4 C25B_4 H25D_4 109.6 . . ?
C26B_4 C25B_4 H25C_4 111.9 . . ?
C26B_4 C25B_4 H25D_4 111.9 . . ?
C25B_4 C26B_4 H26D_4 109.5 . . ?
C25B_4 C26B_4 H26E_4 109.4 . . ?
C25B_4 C26B_4 H26F_4 109.5 . . ?
H26D_4 C26B_4 H26E_4 109.5 . . ?
H26D_4 C26B_4 H26F_4 109.5 . . ?
H26E_4 C26B_4 H26F_4 109.5 . . ?
C2_2 C1_5 C2_5 122.9(3) . . ?
C14_5 C1_5 C2_2 118.3(3) . . ?
C14_5 C1_5 C2_5 118.7(3) . . ?
C3_5 C2_5 C1_5 125.7(3) . . ?
C11_5 C2_5 C1_5 117.5(3) . . ?
C11_5 C2_5 C3_5 116.8(3) . . ?
C2_5 C3_5 C4_5 125.2(3) . . ?
C8_5 C3_5 C2_5 117.2(3) . . ?
C8_5 C3_5 C4_5 117.6(3) . . ?
C2_3 C4_5 C3_5 123.2(3) . . ?
C5_5 C4_5 C2_3 118.5(3) . . ?
C5_5 C4_5 C3_5 118.2(3) . . ?
C4_5 C5_5 C2_4 120.0(3) . . ?
C4_5 C5_5 C6_5 119.4(3) . . ?
C6_5 C5_5 C2_4 120.6(3) . . ?
C5_5 C6_5 H6_5 119.7 . . ?
C7_5 C6_5 C5_5 120.7(3) . . ?
C7_5 C6_5 H6_5 119.7 . . ?
C6_5 C7_5 H7_5 119.6 . . ?
C6_5 C7_5 C8_5 120.9(3) . . ?
C8_5 C7_5 H7_5 119.6 . . ?
C3_5 C8_5 C7_5 119.6(3) . . ?
C3_5 C8_5 C9_5 120.5(3) . . ?
C7_5 C8_5 C9_5 119.8(3) . . ?
C8_5 C9_5 H9_5 120.2 . . ?
C10_5 C9_5 C8_5 119.6(4) . . ?
C10_5 C9_5 H9_5 120.2 . . ?
C9_5 C10_5 H10_5 119.7 . . ?
C9_5 C10_5 C11_5 120.5(3) . . ?
C11_5 C10_5 H10_5 119.7 . . ?
C10_5 C11_5 C2_5 120.4(3) . . ?
C12_5 C11_5 C2_5 119.2(3) . . ?
C12_5 C11_5 C10_5 120.4(3) . . ?
C11_5 C12_5 H12_5 119.5 . . ?
C13_5 C12_5 C11_5 121.0(3) . . ?
C13_5 C12_5 H12_5 119.5 . . ?
C12_5 C13_5 H13_5 119.6 . . ?
C12_5 C13_5 C14_5 120.8(3) . . ?
C14_5 C13_5 H13_5 119.6 . . ?
C1_5 C14_5 C2_1 120.5(3) . . ?
C1_5 C14_5 C13_5 119.2(3) . . ?
C13_5 C14_5 C2_1 120.3(3) . . ?
H1A_6 C1_6 H1B_6 109.5 . . ?
H1A_6 C1_6 H1C_6 109.5 . . ?
H1B_6 C1_6 H1C_6 109.5 . . ?
O2_6 C1_6 H1A_6 109.5 . . ?
O2_6 C1_6 H1B_6 109.5 . . ?
O2_6 C1_6 H1C_6 109.5 . . ?
C3_6 O2_6 C1_6 114.7(8) . . ?
O2_6 C3_6 C4_6 123.0(6) . . ?
O2_6 C3_6 C8_6 116.7(6) . . ?
C8_6 C3_6 C4_6 120.3(6) . . ?
C3_6 C4_6 H4_6 121.0 . . ?
C5_6 C4_6 C3_6 117.9(5) . . ?
C5_6 C4_6 H4_6 121.0 . . ?
C4_6 C5_6 H5_6 119.1 . . ?
C6_6 C5_6 C4_6 121.9(6) . . ?
C6_6 C5_6 H5_6 119.1 . . ?
C5_6 C6_6 H6_6 120.0 . . ?
C5_6 C6_6 C7_6 120.1(7) . . ?
C7_6 C6_6 H6_6 120.0 . . ?
C6_6 C7_6 H7_6 120.0 . . ?
C8_6 C7_6 C6_6 120.0(5) . . ?
C8_6 C7_6 H7_6 120.0 . . ?
C3_6 C8_6 H8_6 120.1 . . ?
C7_6 C8_6 C3_6 119.9(5) . . ?
C7_6 C8_6 H8_6 120.1 . . ?

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_1 C2_1 C3_1 C4_1 -1.2(4) . . . . ?
C1_1 C2_1 C14_5 C1_5 -5.0(4) . . . . ?
C1_1 C2_1 C14_5 C13_5 172.8(3) . . . . ?
C1_1 C6_1 C7_1 C8_1 177.6(3) . . . . ?
C1_1 C6_1 C7_1 C7_2 -6.2(4) . . . . ?
C1_1 C1_2 C2_2 C3_2 -170.1(2) . . . . ?
C1_1 C1_2 C2_2 C1_5 4.9(4) . . . . ?
C1_1 C1_2 C6_2 C5_2 171.8(2) . . . . ?
C1_1 C1_2 C6_2 C7_2 -5.4(4) . . . . ?
C2_1 C1_1 C6_1 C5_1 -0.3(4) . . . . ?
C2_1 C1_1 C6_1 C7_1 178.0(3) . . . . ?
C2_1 C1_1 C1_2 C2_2 4.2(4) . . . . ?
C2_1 C1_1 C1_2 C6_2 -172.2(2) . . . . ?
C2_1 C3_1 C4_1 C5_1 -0.2(4) . . . . ?
C2_1 C3_1 C4_1 C13_1 178.7(3) . . . . ?
C3_1 C2_1 C14_5 C1_5 173.5(3) . . . . ?
C3_1 C2_1 C14_5 C13_5 -8.7(4) . . . . ?
C3_1 C4_1 C5_1 C6_1 1.4(4) . . . . ?
C3_1 C4_1 C5_1 C10_1 -179.2(3) . . . . ?
C3_1 C4_1 C13_1 O14_1 -4.1(5) . . . . ?
C3_1 C4_1 C13_1 N15_1 176.1(3) . . . . ?
C4_1 C5_1 C6_1 C1_1 -1.2(4) . . . . ?
C4_1 C5_1 C6_1 C7_1 -179.4(3) . . . . ?
C4_1 C5_1 C10_1 C9_1 -176.8(3) . . . . ?
C4_1 C5_1 C10_1 C11_1 3.4(5) . . . . ?
C4_1 C13_1 N15_1 C11_1 2.8(5) . . . . ?
C4_1 C13_1 N15_1 C16_1 -177.5(5) . . . . ?
C4_1 C13_1 N15_1 C16B_1 179.9(5) . . . . ?
C5_1 C4_1 C13_1 O14_1 174.8(3) . . . . ?
C5_1 C4_1 C13_1 N15_1 -5.0(4) . . . . ?
C5_1 C6_1 C7_1 C8_1 -4.2(4) . . . . ?
C5_1 C6_1 C7_1 C7_2 172.0(3) . . . . ?
C5_1 C10_1 C11_1 O12_1 175.2(4) . . . . ?
C5_1 C10_1 C11_1 N15_1 -5.5(5) . . . . ?
C6_1 C1_1 C2_1 C3_1 1.5(4) . . . . ?
C6_1 C1_1 C2_1 C14_5 -180.0(2) . . . . ?
C6_1 C1_1 C1_2 C2_2 180.0(2) . . . . ?
C6_1 C1_1 C1_2 C6_2 3.6(4) . . . . ?
C6_1 C5_1 C10_1 C9_1 2.6(5) . . . . ?
C6_1 C5_1 C10_1 C11_1 -177.3(3) . . . . ?
C6_1 C7_1 C8_1 C9_1 3.5(5) . . . . ?
C6_1 C7_1 C7_2 C6_2 4.3(4) . . . . ?
C6_1 C7_1 C7_2 C8_2 -171.0(3) . . . . ?
C7_1 C8_1 C9_1 C10_1 0.2(6) . . . . ?
C7_1 C7_2 C8_2 C9_2 173.5(3) . . . . ?
C8_1 C7_1 C7_2 C6_2 -179.7(3) . . . . ?
C8_1 C7_1 C7_2 C8_2 5.0(5) . . . . ?
C8_1 C9_1 C10_1 C5_1 -3.3(5) . . . . ?
C8_1 C9_1 C10_1 C11_1 176.5(3) . . . . ?
C9_1 C10_1 C11_1 O12_1 -4.7(6) . . . . ?
C9_1 C10_1 C11_1 N15_1 174.6(3) . . . . ?
C10_1 C5_1 C6_1 C1_1 179.5(3) . . . . ?
C10_1 C5_1 C6_1 C7_1 1.2(4) . . . . ?
C10_1 C11_1 N15_1 C13_1 2.3(5) . . . . ?
C10_1 C11_1 N15_1 C16_1 -177.5(5) . . . . ?
C10_1 C11_1 N15_1 C16B_1 -174.5(6) . . . . ?
C11_1 N15_1 C16_1 C17_1 57.9(17) . . . . ?
C11_1 N15_1 C16_1 C22_1 -86.9(16) . . . . ?
C11_1 N15_1 C16B_1 C17B_1 80.6(13) . . . . ?
C11_1 N15_1 C16B_1 C22B_1 -53.7(13) . . . . ?
O12_1 C11_1 N15_1 C13_1 -178.4(4) . . . . ?
O12_1 C11_1 N15_1 C16_1 1.8(7) . . . . ?
O12_1 C11_1 N15_1 C16B_1 4.8(8) . . . . ?
C13_1 C4_1 C5_1 C6_1 -177.5(3) . . . . ?
C13_1 C4_1 C5_1 C10_1 1.9(4) . . . . ?
C13_1 N15_1 C16_1 C17_1 -121.8(15) . . . . ?
C13_1 N15_1 C16_1 C22_1 93.3(16) . . . . ?
C13_1 N15_1 C16B_1 C17B_1 -96.5(12) . . . . ?
C13_1 N15_1 C16B_1 C22B_1 129.1(11) . . . . ?
O14_1 C13_1 N15_1 C11_1 -177.0(4) . . . . ?
O14_1 C13_1 N15_1 C16_1 2.8(7) . . . . ?
O14_1 C13_1 N15_1 C16B_1 0.2(6) . . . . ?
N15_1 C16_1 C17_1 C18_1 42(3) . . . . ?
N15_1 C16_1 C22_1 C23_1 -171.5(19) . . . . ?
N15_1 C16B_1 C17B_1 C18B_1 178.4(10) . . . . ?
N15_1 C16B_1 C22B_1 C23B_1 -141.8(14) . . . . ?
C16_1 C17_1 C18_1 C19_1 82(2) . . . . ?
C16_1 C22_1 C23_1 C24_1 173.0(19) . . . . ?
C17_1 C16_1 C22_1 C23_1 43(3) . . . . ?
C17_1 C18_1 C19_1 C20_1 35(3) . . . . ?
C18_1 C19_1 C20_1 C21_1 83(2) . . . . ?
C22_1 C16_1 C17_1 C18_1 -175.1(16) . . . . ?
C22_1 C23_1 C24_1 C25_1 169.8(18) . . . . ?
C23_1 C24_1 C25_1 C26_1 89(2) . . . . ?
C16B_1 C17B_1 C18B_1 C19B_1 -178.9(13) . . . . ?
C16B_1 C22B_1 C23B_1 C24B_1 -167.0(13) . . . . ?
C17B_1 C16B_1 C22B_1 C23B_1 92.2(19) . . . . ?
C17B_1 C18B_1 C19B_1 C20B_1 129(2) . . . . ?
C18B_1 C19B_1 C20B_1 C21B_1 40(3) . . . . ?
C22B_1 C16B_1 C17B_1 C18B_1 -54(2) . . . . ?
C22B_1 C23B_1 C24B_1 C25B_1 -163.7(15) . . . . ?
C23B_1 C24B_1 C25B_1 C26B_1 -73(3) . . . . ?
C1_2 C1_1 C2_1 C3_1 177.1(2) . . . . ?
C1_2 C1_1 C2_1 C14_5 -4.3(4) . . . . ?
C1_2 C1_1 C6_1 C5_1 -175.9(2) . . . . ?
C1_2 C1_1 C6_1 C7_1 2.3(4) . . . . ?
C1_2 C2_2 C3_2 C4_2 -4.7(4) . . . . ?
C1_2 C2_2 C1_5 C2_5 169.6(2) . . . . ?
C1_2 C2_2 C1_5 C14_5 -13.9(4) . . . . ?
C1_2 C6_2 C7_2 C7_1 1.5(4) . . . . ?
C1_2 C6_2 C7_2 C8_2 176.9(3) . . . . ?
C2_2 C1_2 C6_2 C5_2 -4.6(4) . . . . ?
C2_2 C1_2 C6_2 C7_2 178.1(3) . . . . ?
C2_2 C3_2 C4_2 C5_2 1.3(4) . . . . ?
C2_2 C3_2 C4_2 C13_2 -178.5(2) . . . . ?
C2_2 C1_5 C2_5 C3_5 -25.9(4) . . . . ?
C2_2 C1_5 C2_5 C11_5 154.4(3) . . . . ?
C2_2 C1_5 C14_5 C2_1 14.0(4) . . . . ?
C2_2 C1_5 C14_5 C13_5 -163.8(3) . . . . ?
C3_2 C2_2 C1_5 C2_5 -15.7(4) . . . . ?
C3_2 C2_2 C1_5 C14_5 160.9(3) . . . . ?
C3_2 C4_2 C5_2 C6_2 0.5(4) . . . . ?
C3_2 C4_2 C5_2 C10_2 176.5(3) . . . . ?
C3_2 C4_2 C13_2 O14_2 5.2(4) . . . . ?
C3_2 C4_2 C13_2 N15_2 -175.2(3) . . . . ?
C4_2 C5_2 C6_2 C1_2 1.1(4) . . . . ?
C4_2 C5_2 C6_2 C7_2 178.5(3) . . . . ?
C4_2 C5_2 C10_2 C9_2 -178.5(3) . . . . ?
C4_2 C5_2 C10_2 C11_2 -0.9(5) . . . . ?
C4_2 C13_2 N15_2 C11_2 -1.7(4) . . . . ?
C4_2 C13_2 N15_2 C16_2 176.3(3) . . . . ?
C5_2 C4_2 C13_2 O14_2 -174.6(3) . . . . ?
C5_2 C4_2 C13_2 N15_2 5.0(4) . . . . ?
C5_2 C6_2 C7_2 C7_1 -175.8(3) . . . . ?
C5_2 C6_2 C7_2 C8_2 -0.3(4) . . . . ?
C5_2 C10_2 C11_2 O12_2 -175.9(4) . . . . ?
C5_2 C10_2 C11_2 N15_2 4.2(5) . . . . ?
C6_2 C1_2 C2_2 C3_2 6.3(4) . . . . ?
C6_2 C1_2 C2_2 C1_5 -178.8(2) . . . . ?
C6_2 C5_2 C10_2 C9_2 -2.5(5) . . . . ?
C6_2 C5_2 C10_2 C11_2 175.0(3) . . . . ?
C6_2 C7_2 C8_2 C9_2 -1.8(5) . . . . ?
C7_2 C7_1 C8_1 C9_1 -172.5(3) . . . . ?
C7_2 C8_2 C9_2 C10_2 1.8(6) . . . . ?
C8_2 C9_2 C10_2 C5_2 0.4(6) . . . . ?
C8_2 C9_2 C10_2 C11_2 -177.2(4) . . . . ?
C9_2 C10_2 C11_2 O12_2 1.7(6) . . . . ?
C9_2 C10_2 C11_2 N15_2 -178.3(3) . . . . ?
C10_2 C5_2 C6_2 C1_2 -174.8(3) . . . . ?
C10_2 C5_2 C6_2 C7_2 2.5(4) . . . . ?
C10_2 C11_2 N15_2 C13_2 -2.7(5) . . . . ?
C10_2 C11_2 N15_2 C16_2 179.2(3) . . . . ?
C11_2 N15_2 C16_2 C17_2 115.6(3) . . . . ?
C11_2 N15_2 C16_2 C22_2 -115.4(3) . . . . ?
O12_2 C11_2 N15_2 C13_2 177.3(3) . . . . ?
O12_2 C11_2 N15_2 C16_2 -0.7(5) . . . . ?
C13_2 C4_2 C5_2 C6_2 -179.7(3) . . . . ?
C13_2 C4_2 C5_2 C10_2 -3.7(4) . . . . ?
C13_2 N15_2 C16_2 C17_2 -62.5(4) . . . . ?
C13_2 N15_2 C16_2 C22_2 66.5(4) . . . . ?
O14_2 C13_2 N15_2 C11_2 177.9(3) . . . . ?
O14_2 C13_2 N15_2 C16_2 -4.1(5) . . . . ?
N15_2 C16_2 C17_2 C18_2 -52.0(4) . . . . ?
N15_2 C16_2 C22_2 C23_2 60.3(4) . . . . ?
C16_2 C17_2 C18_2 C19_2 -174.9(3) . . . . ?
C16_2 C22_2 C23_2 C24_2 72.2(6) . . . . ?
C16_2 C22_2 C23_2 C24B_2 54.3(9) . . . . ?
C17_2 C16_2 C22_2 C23_2 -171.8(3) . . . . ?
C17_2 C18_2 C19_2 C20_2 -175.6(4) . . . . ?
C18_2 C19_2 C20_2 C21_2 -177.1(7) . . . . ?
C22_2 C16_2 C17_2 C18_2 -179.9(3) . . . . ?
C22_2 C23_2 C24_2 C25_2 161.6(8) . . . . ?
C22_2 C23_2 C24B_2 C25B_2 170.8(10) . . . . ?
C23_2 C24_2 C25_2 C26_2 164.5(14) . . . . ?
C23_2 C24B_2 C25B_2 C26B_2 87.8(18) . . . . ?
C1_3 C2_3 C3_3 C4_3 -6.0(4) . . . . ?
C1_3 C2_3 C4_5 C3_5 170.2(2) . . . . ?
C1_3 C2_3 C4_5 C5_5 -14.2(4) . . . . ?
C1_3 C6_3 C7_3 C8_3 178.2(4) . . . . ?
C1_3 C6_3 C7_3 C7_4 2.0(5) . . . . ?
C1_3 C1_4 C2_4 C3_4 177.4(2) . . . . ?
C1_3 C1_4 C2_4 C5_5 -3.8(4) . . . . ?
C1_3 C1_4 C6_4 C5_4 -177.7(2) . . . . ?
C1_3 C1_4 C6_4 C7_4 1.1(4) . . . . ?
C2_3 C1_3 C6_3 C5_3 -3.7(4) . . . . ?
C2_3 C1_3 C6_3 C7_3 177.9(3) . . . . ?
C2_3 C1_3 C1_4 C2_4 3.6(4) . . . . ?
C2_3 C1_3 C1_4 C6_4 -179.5(2) . . . . ?
C2_3 C3_3 C4_3 C5_3 2.2(4) . . . . ?
C2_3 C3_3 C4_3 C13_3 -178.4(2) . . . . ?
C2_3 C4_5 C5_5 C2_4 13.9(4) . . . . ?
C2_3 C4_5 C5_5 C6_5 -163.9(3) . . . . ?
C3_3 C2_3 C4_5 C3_5 -14.4(4) . . . . ?
C3_3 C2_3 C4_5 C5_5 161.3(2) . . . . ?
C3_3 C4_3 C5_3 C6_3 1.0(4) . . . . ?
C3_3 C4_3 C5_3 C10_3 178.3(3) . . . . ?
C3_3 C4_3 C13_3 O14_3 4.8(4) . . . . ?
C3_3 C4_3 C13_3 N15_3 -175.7(3) . . . . ?
C4_3 C5_3 C6_3 C1_3 -0.2(4) . . . . ?
C4_3 C5_3 C6_3 C7_3 178.2(3) . . . . ?
C4_3 C5_3 C10_3 C9_3 -178.6(4) . . . . ?
C4_3 C5_3 C10_3 C11_3 -2.7(6) . . . . ?
C4_3 C13_3 N15_3 C11_3 -2.5(5) . . . . ?
C4_3 C13_3 N15_3 C16_3 176.4(3) . . . . ?
C5_3 C4_3 C13_3 O14_3 -175.7(3) . . . . ?
C5_3 C4_3 C13_3 N15_3 3.7(4) . . . . ?
C5_3 C6_3 C7_3 C8_3 -0.1(6) . . . . ?
C5_3 C6_3 C7_3 C7_4 -176.3(3) . . . . ?
C5_3 C10_3 C11_3 O12_3 -176.4(5) . . . . ?
C5_3 C10_3 C11_3 N15_3 3.9(7) . . . . ?
C6_3 C1_3 C2_3 C3_3 6.7(4) . . . . ?
C6_3 C1_3 C2_3 C4_5 -177.7(2) . . . . ?
C6_3 C1_3 C1_4 C2_4 -173.3(2) . . . . ?
C6_3 C1_3 C1_4 C6_4 3.6(4) . . . . ?
C6_3 C5_3 C10_3 C9_3 -1.3(7) . . . . ?
C6_3 C5_3 C10_3 C11_3 174.6(4) . . . . ?
C6_3 C7_3 C8_3 C9_3 -0.2(8) . . . . ?
C6_3 C7_3 C7_4 C6_4 2.7(5) . . . . ?
C6_3 C7_3 C7_4 C8_4 -179.4(3) . . . . ?
C7_3 C8_3 C9_3 C10_3 -0.2(9) . . . . ?
C7_3 C7_4 C8_4 C9_4 -175.5(3) . . . . ?
C8_3 C7_3 C7_4 C6_4 -173.4(4) . . . . ?
C8_3 C7_3 C7_4 C8_4 4.6(6) . . . . ?
C8_3 C9_3 C10_3 C5_3 0.9(9) . . . . ?
C8_3 C9_3 C10_3 C11_3 -175.0(5) . . . . ?
C9_3 C10_3 C11_3 O12_3 -0.5(8) . . . . ?
C9_3 C10_3 C11_3 N15_3 179.8(5) . . . . ?
C10_3 C5_3 C6_3 C1_3 -177.5(3) . . . . ?
C10_3 C5_3 C6_3 C7_3 0.9(5) . . . . ?
C10_3 C11_3 N15_3 C13_3 -1.2(6) . . . . ?
C10_3 C11_3 N15_3 C16_3 180.0(4) . . . . ?
C11_3 N15_3 C16_3 C17_3 -109.6(4) . . . . ?
C11_3 N15_3 C16_3 C22_3 120.3(4) . . . . ?
O12_3 C11_3 N15_3 C13_3 179.1(4) . . . . ?
O12_3 C11_3 N15_3 C16_3 0.2(7) . . . . ?
C13_3 C4_3 C5_3 C6_3 -178.5(3) . . . . ?
C13_3 C4_3 C5_3 C10_3 -1.1(5) . . . . ?
C13_3 N15_3 C16_3 C17_3 71.5(4) . . . . ?
C13_3 N15_3 C16_3 C22_3 -58.7(4) . . . . ?
O14_3 C13_3 N15_3 C11_3 176.9(4) . . . . ?
O14_3 C13_3 N15_3 C16_3 -4.2(5) . . . . ?
N15_3 C16_3 C17_3 C18_3 61.5(5) . . . . ?
N15_3 C16_3 C22_3 C23_3 -145.9(4) . . . . ?
C16_3 C17_3 C18_3 C19_3 80.8(17) . . . . ?
C16_3 C17_3 C18_3 C19B_3 62.8(8) . . . . ?
C16_3 C22_3 C23_3 C24_3 -176.1(5) . . . . ?
C17_3 C16_3 C22_3 C23_3 85.6(5) . . . . ?
C17_3 C18_3 C19_3 C20_3 180(2) . . . . ?
C17_3 C18_3 C19B_3 C20B_3 178.3(10) . . . . ?
C18_3 C19_3 C20_3 C21_3 130(5) . . . . ?
C18_3 C19B_3 C20B_3 C21B_3 74.7(16) . . . . ?
C22_3 C16_3 C17_3 C18_3 -169.6(4) . . . . ?
C22_3 C23_3 C24_3 C25_3 175.2(7) . . . . ?
C23_3 C24_3 C25_3 C26_3 -176.6(11) . . . . ?
C1_4 C1_3 C2_3 C3_3 -170.1(2) . . . . ?
C1_4 C1_3 C2_3 C4_5 5.5(4) . . . . ?
C1_4 C1_3 C6_3 C5_3 173.1(3) . . . . ?
C1_4 C1_3 C6_3 C7_3 -5.2(4) . . . . ?
C1_4 C2_4 C3_4 C4_4 0.2(4) . . . . ?
C1_4 C2_4 C5_5 C4_5 -5.1(4) . . . . ?
C1_4 C2_4 C5_5 C6_5 172.8(3) . . . . ?
C1_4 C6_4 C7_4 C7_3 -4.2(5) . . . . ?
C1_4 C6_4 C7_4 C8_4 177.7(3) . . . . ?
C2_4 C1_4 C6_4 C5_4 -0.8(4) . . . . ?
C2_4 C1_4 C6_4 C7_4 177.9(3) . . . . ?
C2_4 C3_4 C4_4 C5_4 -0.8(4) . . . . ?
C2_4 C3_4 C4_4 C13_4 179.5(2) . . . . ?
C2_4 C5_5 C6_5 C7_5 -174.2(3) . . . . ?
C3_4 C2_4 C5_5 C4_5 173.6(2) . . . . ?
C3_4 C2_4 C5_5 C6_5 -8.5(4) . . . . ?
C3_4 C4_4 C5_4 C6_4 0.5(4) . . . . ?
C3_4 C4_4 C5_4 C10_4 179.8(3) . . . . ?
C3_4 C4_4 C13_4 O14_4 -1.7(4) . . . . ?
C3_4 C4_4 C13_4 N15_4 177.8(2) . . . . ?
C4_4 C5_4 C6_4 C1_4 0.3(4) . . . . ?
C4_4 C5_4 C6_4 C7_4 -178.5(3) . . . . ?
C4_4 C5_4 C10_4 C9_4 -179.1(3) . . . . ?
C4_4 C5_4 C10_4 C11_4 0.2(4) . . . . ?
C4_4 C13_4 N15_4 C11_4 5.1(4) . . . . ?
C4_4 C13_4 N15_4 C16_4 -173.9(3) . . . . ?
C5_4 C4_4 C13_4 O14_4 178.6(3) . . . . ?
C5_4 C4_4 C13_4 N15_4 -2.0(4) . . . . ?
C5_4 C6_4 C7_4 C7_3 174.5(3) . . . . ?
C5_4 C6_4 C7_4 C8_4 -3.5(4) . . . . ?
C5_4 C10_4 C11_4 O12_4 -177.6(3) . . . . ?
C5_4 C10_4 C11_4 N15_4 2.6(4) . . . . ?
C6_4 C1_4 C2_4 C3_4 0.6(4) . . . . ?
C6_4 C1_4 C2_4 C5_5 179.3(2) . . . . ?
C6_4 C5_4 C10_4 C9_4 0.1(4) . . . . ?
C6_4 C5_4 C10_4 C11_4 179.5(2) . . . . ?
C6_4 C7_4 C8_4 C9_4 2.5(5) . . . . ?
C7_4 C7_3 C8_3 C9_3 175.9(5) . . . . ?
C7_4 C8_4 C9_4 C10_4 -0.1(5) . . . . ?
C8_4 C9_4 C10_4 C5_4 -1.2(5) . . . . ?
C8_4 C9_4 C10_4 C11_4 179.5(3) . . . . ?
C9_4 C10_4 C11_4 O12_4 1.7(4) . . . . ?
C9_4 C10_4 C11_4 N15_4 -178.1(3) . . . . ?
C10_4 C5_4 C6_4 C1_4 -179.0(2) . . . . ?
C10_4 C5_4 C6_4 C7_4 2.2(4) . . . . ?
C10_4 C11_4 N15_4 C13_4 -5.4(4) . . . . ?
C10_4 C11_4 N15_4 C16_4 173.5(3) . . . . ?
C11_4 N15_4 C16_4 C17_4 -51.3(4) . . . . ?
C11_4 N15_4 C16_4 C22_4 77.1(5) . . . . ?
O12_4 C11_4 N15_4 C13_4 174.8(3) . . . . ?
O12_4 C11_4 N15_4 C16_4 -6.3(5) . . . . ?
C13_4 C4_4 C5_4 C6_4 -179.8(2) . . . . ?
C13_4 C4_4 C5_4 C10_4 -0.5(4) . . . . ?
C13_4 N15_4 C16_4 C17_4 127.7(3) . . . . ?
C13_4 N15_4 C16_4 C22_4 -103.8(4) . . . . ?
O14_4 C13_4 N15_4 C11_4 -175.5(3) . . . . ?
O14_4 C13_4 N15_4 C16_4 5.6(4) . . . . ?
N15_4 C16_4 C17_4 C18_4 -151.5(3) . . . . ?
N15_4 C16_4 C22_4 C23_4 67.7(6) . . . . ?
N15_4 C16_4 C22_4 C23B_4 48.0(15) . . . . ?
C16_4 C17_4 C18_4 C19_4 -162.0(4) . . . . ?
C16_4 C22_4 C23_4 C24_4 172.5(6) . . . . ?
C16_4 C22_4 C23B_4 C24B_4 -172.9(12) . . . . ?
C17_4 C16_4 C22_4 C23_4 -163.8(5) . . . . ?
C17_4 C16_4 C22_4 C23B_4 176.4(14) . . . . ?
C17_4 C18_4 C19_4 C20_4 62.8(6) . . . . ?
C17_4 C18_4 C19_4 C20B_4 82.8(8) . . . . ?
C18_4 C19_4 C20_4 C21_4 64.6(7) . . . . ?
C18_4 C19_4 C20B_4 C21B_4 -178.5(12) . . . . ?
C22_4 C16_4 C17_4 C18_4 80.8(5) . . . . ?
C22_4 C23_4 C24_4 C25_4 -179.8(8) . . . . ?
C22_4 C23B_4 C24B_4 C25B_4 -171(2) . . . . ?
C23_4 C24_4 C25_4 C26_4 177.1(11) . . . . ?
C23B_4 C24B_4 C25B_4 C26B_4 -169(2) . . . . ?
C1_5 C2_2 C3_2 C4_2 -179.5(2) . . . . ?
C1_5 C2_5 C3_5 C4_5 -26.0(4) . . . . ?
C1_5 C2_5 C3_5 C8_5 154.5(3) . . . . ?
C1_5 C2_5 C11_5 C10_5 -163.6(3) . . . . ?
C1_5 C2_5 C11_5 C12_5 16.4(4) . . . . ?
C2_5 C1_5 C14_5 C2_1 -169.3(2) . . . . ?
C2_5 C1_5 C14_5 C13_5 12.8(4) . . . . ?
C2_5 C3_5 C4_5 C2_3 -25.9(4) . . . . ?
C2_5 C3_5 C4_5 C5_5 158.4(3) . . . . ?
C2_5 C3_5 C8_5 C7_5 -163.3(3) . . . . ?
C2_5 C3_5 C8_5 C9_5 17.5(4) . . . . ?
C2_5 C11_5 C12_5 C13_5 -1.3(5) . . . . ?
C3_5 C2_5 C11_5 C10_5 16.6(4) . . . . ?
C3_5 C2_5 C11_5 C12_5 -163.4(3) . . . . ?
C3_5 C4_5 C5_5 C2_4 -170.2(2) . . . . ?
C3_5 C4_5 C5_5 C6_5 11.9(4) . . . . ?
C3_5 C8_5 C9_5 C10_5 0.9(5) . . . . ?
C4_5 C2_3 C3_3 C4_3 178.5(3) . . . . ?
C4_5 C3_5 C8_5 C7_5 17.2(4) . . . . ?
C4_5 C3_5 C8_5 C9_5 -162.0(3) . . . . ?
C4_5 C5_5 C6_5 C7_5 3.7(5) . . . . ?
C5_5 C2_4 C3_4 C4_4 -178.5(2) . . . . ?
C5_5 C6_5 C7_5 C8_5 -9.1(5) . . . . ?
C6_5 C7_5 C8_5 C3_5 -1.7(5) . . . . ?
C6_5 C7_5 C8_5 C9_5 177.4(3) . . . . ?
C7_5 C8_5 C9_5 C10_5 -178.3(3) . . . . ?
C8_5 C3_5 C4_5 C2_3 153.6(3) . . . . ?
C8_5 C3_5 C4_5 C5_5 -22.1(4) . . . . ?
C8_5 C9_5 C10_5 C11_5 -10.9(5) . . . . ?
C9_5 C10_5 C11_5 C2_5 1.9(5) . . . . ?
C9_5 C10_5 C11_5 C12_5 -178.2(3) . . . . ?
C10_5 C11_5 C12_5 C13_5 178.7(3) . . . . ?
C11_5 C2_5 C3_5 C4_5 153.8(3) . . . . ?
C11_5 C2_5 C3_5 C8_5 -25.7(4) . . . . ?
C11_5 C12_5 C13_5 C14_5 -8.5(5) . . . . ?
C12_5 C13_5 C14_5 C2_1 -175.3(3) . . . . ?
C12_5 C13_5 C14_5 C1_5 2.6(4) . . . . ?
C14_5 C2_1 C3_1 C4_1 -179.8(3) . . . . ?
C14_5 C1_5 C2_5 C3_5 157.7(3) . . . . ?
C14_5 C1_5 C2_5 C11_5 -22.1(4) . . . . ?
C1_6 O2_6 C3_6 C4_6 1.8(8) . . . . ?
C1_6 O2_6 C3_6 C8_6 -179.6(5) . . . . ?
O2_6 C3_6 C4_6 C5_6 178.4(5) . . . . ?
O2_6 C3_6 C8_6 C7_6 -178.3(5) . . . . ?
C3_6 C4_6 C5_6 C6_6 0.2(9) . . . . ?
C4_6 C3_6 C8_6 C7_6 0.4(7) . . . . ?
C4_6 C5_6 C6_6 C7_6 -0.5(10) . . . . ?
C5_6 C6_6 C7_6 C8_6 0.7(9) . . . . ?
C6_6 C7_6 C8_6 C3_6 -0.6(8) . . . . ?
C8_6 C3_6 C4_6 C5_6 -0.1(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.752
_oxdiff_exptl_absorpt_empirical_full_min 0.750
